Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_carbontetrachloride.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_carbontetrachloride.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-2875.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= 2877. 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 21-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=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00595 SCF Done: E(RwB97XD) = -1794.98703264 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10167 -24.85760 -24.84212 -19.27807 -14.54282 Alpha occ. eigenvalues -- -14.48094 -14.47541 -14.46098 -14.44241 -10.40069 Alpha occ. eigenvalues -- -10.39528 -10.39385 -10.39091 -10.36503 -10.36385 Alpha occ. eigenvalues -- -10.35639 -10.35355 -10.35299 -10.34958 -10.34336 Alpha occ. eigenvalues -- -10.34189 -10.33860 -10.33596 -10.33464 -10.33340 Alpha occ. eigenvalues -- -10.32860 -10.32815 -10.32487 -10.32466 -10.31954 Alpha occ. eigenvalues -- -10.30168 -8.12137 -6.07045 -6.06674 -6.06368 Alpha occ. eigenvalues -- -1.34292 -1.33280 -1.18631 -1.14752 -1.09708 Alpha occ. eigenvalues -- -1.01636 -1.00831 -0.98864 -0.98738 -0.94804 Alpha occ. eigenvalues -- -0.93363 -0.92401 -0.90721 -0.88409 -0.87377 Alpha occ. eigenvalues -- -0.86241 -0.84416 -0.83819 -0.77709 -0.76345 Alpha occ. eigenvalues -- -0.74892 -0.73471 -0.72975 -0.71917 -0.70506 Alpha occ. eigenvalues -- -0.69340 -0.68923 -0.66094 -0.65951 -0.64210 Alpha occ. eigenvalues -- -0.63337 -0.63202 -0.61952 -0.61126 -0.59668 Alpha occ. eigenvalues -- -0.58593 -0.57769 -0.57377 -0.56562 -0.55949 Alpha occ. eigenvalues -- -0.55439 -0.55426 -0.54243 -0.53638 -0.53525 Alpha occ. eigenvalues -- -0.52933 -0.52688 -0.52231 -0.51729 -0.51549 Alpha occ. eigenvalues -- -0.50332 -0.50048 -0.49660 -0.48890 -0.47522 Alpha occ. eigenvalues -- -0.47345 -0.46898 -0.46638 -0.45970 -0.45527 Alpha occ. eigenvalues -- -0.44979 -0.44955 -0.44180 -0.43418 -0.42950 Alpha occ. eigenvalues -- -0.42048 -0.41481 -0.38873 -0.38728 -0.37290 Alpha occ. eigenvalues -- -0.37029 -0.36845 -0.36246 -0.35445 -0.34710 Alpha occ. eigenvalues -- -0.33863 -0.32379 -0.31215 Alpha virt. eigenvalues -- -0.00523 0.02803 0.04142 0.04719 0.06198 Alpha virt. eigenvalues -- 0.07397 0.08334 0.10282 0.10855 0.13314 Alpha virt. eigenvalues -- 0.14733 0.15697 0.16922 0.17431 0.17719 Alpha virt. eigenvalues -- 0.18787 0.19682 0.20318 0.20579 0.21222 Alpha virt. eigenvalues -- 0.22095 0.22340 0.22854 0.23229 0.24042 Alpha virt. eigenvalues -- 0.24259 0.24500 0.25012 0.25352 0.25528 Alpha virt. eigenvalues -- 0.25733 0.26531 0.26884 0.27663 0.28559 Alpha virt. eigenvalues -- 0.29610 0.30040 0.30299 0.31021 0.31833 Alpha virt. eigenvalues -- 0.32503 0.33079 0.33689 0.34154 0.35439 Alpha virt. eigenvalues -- 0.35926 0.37041 0.37522 0.38367 0.39300 Alpha virt. eigenvalues -- 0.39882 0.40508 0.41307 0.42153 0.43596 Alpha virt. eigenvalues -- 0.44058 0.45881 0.46339 0.47427 0.47938 Alpha virt. eigenvalues -- 0.50880 0.51163 0.51817 0.54257 0.55028 Alpha virt. eigenvalues -- 0.56347 0.56877 0.57383 0.58015 0.58753 Alpha virt. eigenvalues -- 0.59384 0.60247 0.60596 0.60746 0.61548 Alpha virt. eigenvalues -- 0.61589 0.62403 0.62567 0.63376 0.63842 Alpha virt. eigenvalues -- 0.64183 0.64791 0.65270 0.65568 0.65896 Alpha virt. eigenvalues -- 0.66003 0.66463 0.66685 0.67423 0.67650 Alpha virt. eigenvalues -- 0.67685 0.68282 0.68754 0.69560 0.70034 Alpha virt. eigenvalues -- 0.71238 0.71331 0.72744 0.72984 0.73423 Alpha virt. eigenvalues -- 0.74022 0.74118 0.74728 0.75779 0.76386 Alpha virt. eigenvalues -- 0.77642 0.78231 0.78525 0.79581 0.80450 Alpha virt. eigenvalues -- 0.80782 0.81293 0.81957 0.82803 0.84365 Alpha virt. eigenvalues -- 0.84584 0.85342 0.86086 0.86171 0.86660 Alpha virt. eigenvalues -- 0.87063 0.87305 0.87948 0.88535 0.89392 Alpha virt. eigenvalues -- 0.89713 0.89970 0.90365 0.90737 0.91663 Alpha virt. eigenvalues -- 0.91816 0.92235 0.92647 0.92934 0.93846 Alpha virt. eigenvalues -- 0.94549 0.95055 0.95809 0.96083 0.96233 Alpha virt. eigenvalues -- 0.96733 0.97276 0.97900 0.98720 0.99602 Alpha virt. eigenvalues -- 1.00074 1.00140 1.01410 1.01923 1.02111 Alpha virt. eigenvalues -- 1.03401 1.03929 1.04186 1.05655 1.06619 Alpha virt. eigenvalues -- 1.07519 1.08443 1.09296 1.09673 1.09941 Alpha virt. eigenvalues -- 1.11814 1.13284 1.14527 1.15939 1.17660 Alpha virt. eigenvalues -- 1.18246 1.18498 1.19026 1.19733 1.21068 Alpha virt. eigenvalues -- 1.21405 1.23134 1.24223 1.25235 1.25737 Alpha virt. eigenvalues -- 1.26538 1.27621 1.28238 1.28596 1.29906 Alpha virt. eigenvalues -- 1.30579 1.31356 1.32507 1.34325 1.34846 Alpha virt. eigenvalues -- 1.35908 1.36955 1.37403 1.38588 1.39090 Alpha virt. eigenvalues -- 1.41114 1.41313 1.42398 1.43363 1.43947 Alpha virt. eigenvalues -- 1.44287 1.44867 1.45355 1.45656 1.45769 Alpha virt. eigenvalues -- 1.46277 1.47175 1.48432 1.48904 1.50547 Alpha virt. eigenvalues -- 1.51213 1.51370 1.52152 1.53520 1.54736 Alpha virt. eigenvalues -- 1.55010 1.56442 1.57432 1.58310 1.58676 Alpha virt. eigenvalues -- 1.59277 1.60361 1.60386 1.62009 1.62627 Alpha virt. eigenvalues -- 1.63675 1.64889 1.67726 1.68232 1.70541 Alpha virt. eigenvalues -- 1.71478 1.74087 1.75295 1.76048 1.77383 Alpha virt. eigenvalues -- 1.78003 1.81669 1.83238 1.83531 1.84048 Alpha virt. eigenvalues -- 1.84737 1.85389 1.86133 1.87129 1.88015 Alpha virt. eigenvalues -- 1.88086 1.88606 1.89918 1.90374 1.91100 Alpha virt. eigenvalues -- 1.91459 1.92430 1.93223 1.94165 1.94913 Alpha virt. eigenvalues -- 1.95133 1.96412 1.96995 1.97968 1.98863 Alpha virt. eigenvalues -- 1.99722 2.00194 2.01072 2.01659 2.01773 Alpha virt. eigenvalues -- 2.02417 2.02470 2.03280 2.03843 2.04411 Alpha virt. eigenvalues -- 2.04764 2.05189 2.05661 2.06316 2.06952 Alpha virt. eigenvalues -- 2.08520 2.09358 2.10057 2.11456 2.13065 Alpha virt. eigenvalues -- 2.13496 2.14431 2.14835 2.15453 2.16191 Alpha virt. eigenvalues -- 2.17440 2.18116 2.18324 2.19302 2.19332 Alpha virt. eigenvalues -- 2.20122 2.21689 2.22864 2.23517 2.24580 Alpha virt. eigenvalues -- 2.25051 2.26365 2.28982 2.30659 2.30809 Alpha virt. eigenvalues -- 2.31205 2.32170 2.33321 2.34732 2.35030 Alpha virt. eigenvalues -- 2.35716 2.36417 2.36812 2.37585 2.38466 Alpha virt. eigenvalues -- 2.38898 2.40425 2.40625 2.41079 2.41639 Alpha virt. eigenvalues -- 2.43345 2.43524 2.44190 2.44863 2.45353 Alpha virt. eigenvalues -- 2.47445 2.47798 2.48449 2.48856 2.49561 Alpha virt. eigenvalues -- 2.49826 2.51596 2.52622 2.52767 2.53930 Alpha virt. eigenvalues -- 2.55612 2.56736 2.57199 2.57710 2.58265 Alpha virt. eigenvalues -- 2.59011 2.59831 2.60514 2.61085 2.62134 Alpha virt. eigenvalues -- 2.64030 2.64989 2.65821 2.66019 2.66893 Alpha virt. eigenvalues -- 2.67324 2.68030 2.70169 2.71011 2.71692 Alpha virt. eigenvalues -- 2.72215 2.72732 2.73552 2.73910 2.74058 Alpha virt. eigenvalues -- 2.75031 2.77284 2.77498 2.78645 2.78726 Alpha virt. eigenvalues -- 2.80271 2.81469 2.83045 2.83872 2.83987 Alpha virt. eigenvalues -- 2.85856 2.85957 2.88293 2.89762 2.90825 Alpha virt. eigenvalues -- 2.91916 2.91987 2.93270 2.94374 2.96438 Alpha virt. eigenvalues -- 2.97861 2.99560 3.00065 3.01474 3.03099 Alpha virt. eigenvalues -- 3.04705 3.05561 3.10665 3.12205 3.13678 Alpha virt. eigenvalues -- 3.14532 3.15321 3.16956 3.17731 3.21539 Alpha virt. eigenvalues -- 3.22863 3.25606 3.26657 3.27517 3.30029 Alpha virt. eigenvalues -- 3.31610 3.33449 3.34916 3.37868 3.41780 Alpha virt. eigenvalues -- 3.44426 3.45145 3.46849 3.47917 3.54078 Alpha virt. eigenvalues -- 3.55311 3.56680 3.57498 3.58027 3.59857 Alpha virt. eigenvalues -- 3.60940 3.66002 3.67300 3.86499 3.87911 Alpha virt. eigenvalues -- 3.92365 4.03370 4.12690 4.14460 4.14894 Alpha virt. eigenvalues -- 4.18270 4.19980 4.21352 4.23617 4.24158 Alpha virt. eigenvalues -- 4.27261 4.30916 4.34067 4.35172 4.39180 Alpha virt. eigenvalues -- 4.42857 4.46890 4.48960 4.50869 4.52451 Alpha virt. eigenvalues -- 4.54388 4.56129 4.61298 4.72150 4.72904 Alpha virt. eigenvalues -- 4.76931 4.83886 4.95032 4.99494 5.40542 Alpha virt. eigenvalues -- 5.84339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.305781 -0.000070 0.000000 -0.000348 -0.000012 -0.000003 2 F -0.000070 9.106057 0.000000 0.000018 -0.000049 -0.000001 3 F 0.000000 0.000000 9.089508 0.000000 0.000000 0.000000 4 O -0.000348 0.000018 0.000000 8.222413 -0.002436 0.002747 5 N -0.000012 -0.000049 0.000000 -0.002436 6.716622 0.291781 6 N -0.000003 -0.000001 0.000000 0.002747 0.291781 6.766059 7 N 0.000000 0.000000 0.000000 -0.000071 -0.077874 -0.067272 8 N -0.082462 0.000000 0.000000 -0.014977 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 0.000341 -0.120202 0.482613 11 C 0.000000 0.000033 -0.000001 0.000878 0.380389 -0.105374 12 C 0.001364 -0.006334 0.000000 -0.057606 0.247655 -0.051229 13 C 0.001222 0.002508 -0.000031 0.235078 -0.054136 -0.002398 14 C -0.054551 -0.007793 0.000000 -0.048008 0.003879 -0.000002 15 C 0.000422 -0.000111 0.000000 -0.005176 -0.000090 0.000000 16 C 0.320881 0.000284 0.000000 -0.009429 0.000053 -0.000044 17 C 0.311343 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078717 0.000000 0.000000 0.000459 0.000000 -0.000004 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003322 0.000000 0.000000 0.000079 0.000000 -0.000003 21 C 0.000200 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 0.000060 0.000000 0.000000 -0.000101 0.000000 0.000003 26 C -0.000192 -0.061240 0.003468 -0.052429 -0.003879 0.000054 27 C 0.000003 0.002713 -0.037015 -0.007064 0.000684 0.000028 28 C 0.000000 -0.000073 0.286923 0.000821 -0.000017 0.000001 29 C 0.000000 0.002870 -0.042367 -0.000005 0.000017 0.000000 30 C -0.000001 -0.042635 0.003212 -0.000059 0.000003 0.000001 31 C -0.000025 0.280097 0.000111 0.002838 -0.001088 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.005061 -0.046916 33 H 0.000000 -0.000121 -0.000001 0.000032 -0.044198 0.002814 34 H 0.000815 0.000001 0.000000 0.291037 -0.000695 0.002780 35 H -0.001961 0.016309 0.000000 0.003306 0.000002 -0.000002 36 H -0.027453 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000036 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 0.000099 0.000000 -0.000004 41 H 0.000000 -0.000013 -0.000845 0.014980 -0.000051 0.000011 42 H 0.000000 -0.000017 -0.000985 0.000000 0.000000 0.000000 43 H 0.000000 -0.000077 -0.000016 0.000000 0.000000 0.000000 44 H 0.000129 0.013769 0.000000 0.003177 -0.032923 0.002729 45 H -0.000906 0.000122 0.000000 -0.002229 -0.033064 0.005527 46 H 0.000130 -0.000005 0.000000 0.011617 -0.000002 0.000000 47 H 0.002441 -0.000002 0.000000 0.000172 0.000001 0.000000 48 H -0.000218 0.000057 0.000000 0.000029 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082462 0.000000 0.000000 0.000000 0.001364 2 F 0.000000 0.000000 0.000000 0.000000 0.000033 -0.006334 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000071 -0.014977 0.000000 0.000341 0.000878 -0.057606 5 N -0.077874 0.000005 0.000000 -0.120202 0.380389 0.247655 6 N -0.067272 -0.000042 0.000000 0.482613 -0.105374 -0.051229 7 N 6.724340 0.000000 0.000000 0.460695 0.520364 0.005629 8 N 0.000000 6.921475 0.000000 0.000000 -0.000003 -0.005880 9 N 0.000000 0.000000 6.676396 0.000000 0.000000 0.000000 10 C 0.460695 0.000000 0.000000 4.695625 -0.123678 0.008248 11 C 0.520364 -0.000003 0.000000 -0.123678 4.695981 -0.036318 12 C 0.005629 -0.005880 0.000000 0.008248 -0.036318 5.042436 13 C 0.000059 -0.002284 0.000000 0.000253 -0.004447 0.340312 14 C 0.000000 -0.060323 0.000000 0.000005 0.000138 -0.068617 15 C 0.000000 -0.004202 0.000000 0.000000 0.000000 0.004810 16 C 0.000000 0.424979 0.000000 0.000001 -0.000009 -0.007167 17 C 0.000000 -0.103168 0.000000 0.000000 0.000000 -0.000086 18 C 0.000000 0.433245 0.000000 0.000000 0.000000 -0.000011 19 C 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0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.535006 -0.019984 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.019984 0.521004 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.539077 -0.025777 -0.024354 47 H 0.000000 -0.000001 -0.000002 -0.025777 0.557615 -0.025774 48 H -0.000001 -0.000005 -0.000002 -0.024354 -0.025774 0.548487 Mulliken charges: 1 1 S 0.298787 2 F -0.306296 3 F -0.301960 4 O -0.590150 5 N -0.275434 6 N -0.283844 7 N -0.497816 8 N -0.511396 9 N -0.489784 10 C 0.185081 11 C 0.266691 12 C -0.103133 13 C 0.268931 14 C -0.155203 15 C -0.354232 16 C 0.071456 17 C -0.386630 18 C 0.262849 19 C 0.259827 20 C 0.075199 21 C -0.153988 22 C -0.117871 23 C 0.053686 24 C -0.114703 25 C -0.142014 26 C -0.039171 27 C -0.185685 28 C 0.366475 29 C -0.186255 30 C -0.180114 31 C 0.320797 32 H 0.156323 33 H 0.171386 34 H 0.349801 35 H 0.150613 36 H 0.193817 37 H 0.145990 38 H 0.168176 39 H 0.169575 40 H 0.160914 41 H 0.181964 42 H 0.165914 43 H 0.166591 44 H 0.164831 45 H 0.170327 46 H 0.150346 47 H 0.137179 48 H 0.142157 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.298787 2 F -0.306296 3 F -0.301960 4 O -0.240349 5 N -0.275434 6 N -0.283844 7 N -0.497816 8 N -0.511396 9 N -0.489784 10 C 0.341404 11 C 0.438076 12 C 0.232024 13 C 0.268931 14 C -0.004590 15 C 0.075449 16 C 0.071456 17 C -0.192813 18 C 0.262849 19 C 0.259827 20 C 0.075199 21 C -0.007998 22 C 0.050305 23 C 0.053686 24 C 0.054872 25 C 0.018900 26 C -0.039171 27 C -0.003721 28 C 0.366475 29 C -0.020342 30 C -0.013523 31 C 0.320797 Electronic spatial extent (au): = 99838.2701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5057 Y= 0.4933 Z= -2.7690 Tot= 9.9131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.6709 YY= -193.1283 ZZ= -223.8446 XY= -78.1817 XZ= -73.0005 YZ= -7.2767 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2104 YY= 11.7530 ZZ= -18.9633 XY= -78.1817 XZ= -73.0005 YZ= -7.2767 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -274.7670 YYY= -4996.1794 ZZZ= -3757.8944 XYY= -825.4082 XXY= -1654.3529 XXZ= -1182.3731 XZZ= -841.0468 YZZ= -1538.5304 YYZ= -1190.2444 XYZ= -451.6908 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4066.2498 YYYY= -91285.8616 ZZZZ= -56746.6489 XXXY= -2042.1251 XXXZ= -2618.0631 YYYX= -9844.4662 YYYZ= -26658.2585 ZZZX= -10780.6341 ZZZY= -23490.5430 XXYY= -15877.1901 XXZZ= -10534.7495 YYZZ= -21451.5018 XXYZ= -8302.3228 YYXZ= -4064.5857 ZZXY= -4526.4632 N-N= 3.126861150996D+03 E-N=-1.045433634922D+04 KE= 1.781681242067D+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 0.000474615 -0.000279813 0.000260580 2 9 0.000616831 -0.000180122 -0.000281102 3 9 0.001592177 -0.000430959 -0.000847502 4 8 0.001724161 0.000132429 0.000422790 5 7 0.000703958 0.001095310 -0.001221038 6 7 0.000401017 0.000794257 -0.000725943 7 7 0.001460766 0.000047121 0.000667888 8 7 0.001022552 0.000117790 -0.000364611 9 7 0.000474567 -0.000238535 0.000397986 10 6 0.001599169 0.000067083 0.000980358 11 6 -0.002961139 -0.001486631 -0.000043832 12 6 -0.001553082 -0.000525889 -0.000073742 13 6 -0.001142841 0.000301987 -0.000483262 14 6 -0.000031676 0.000249905 0.000056213 15 6 0.000112821 0.000105355 -0.000084794 16 6 -0.000857754 0.000236031 0.000128120 17 6 -0.000054066 -0.000067745 0.000037271 18 6 -0.000329243 0.000181736 -0.000088560 19 6 -0.000707708 0.000383907 -0.000666690 20 6 -0.000103374 -0.000031695 -0.000084760 21 6 -0.000479760 0.000348587 0.000456441 22 6 -0.000023818 -0.000053539 0.000890789 23 6 -0.000286508 0.000155345 -0.000231864 24 6 0.000955860 -0.000385750 -0.000351340 25 6 0.000204375 -0.000023891 -0.000249646 26 6 -0.000112992 0.000131574 0.000264139 27 6 0.000339411 0.000097480 -0.000190523 28 6 -0.001940930 0.000474678 0.001147928 29 6 0.000278105 -0.000045201 -0.000236223 30 6 -0.000134714 0.000033680 0.000012473 31 6 -0.000395733 0.000128701 0.000147609 32 1 0.000196826 0.000011637 0.000115400 33 1 -0.000119232 -0.000019356 0.000226813 34 1 -0.000825749 -0.000856177 0.000339893 35 1 0.000195271 -0.000204392 0.000097872 36 1 -0.000200568 0.000115526 0.000019206 37 1 0.000136691 -0.000211930 0.000104738 38 1 -0.000288965 0.000122572 -0.000087303 39 1 -0.000098453 0.000027563 -0.000253899 40 1 0.000215398 -0.000166799 0.000060522 41 1 -0.000011007 -0.000119375 -0.000259550 42 1 -0.000205826 0.000083093 -0.000022689 43 1 0.000137001 -0.000001283 -0.000124506 44 1 0.000320886 -0.000150562 0.000307612 45 1 -0.000268913 0.000095552 -0.000185189 46 1 -0.000025735 -0.000224184 0.000032092 47 1 0.000115674 0.000189382 0.000021901 48 1 -0.000118344 -0.000024453 -0.000038063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002961139 RMS 0.000581354 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 0.002515051 RMS 0.000372125 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=-2.27784958D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03266659 RMS(Int)= 0.00024936 Iteration 2 RMS(Cart)= 0.00043557 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28198 -0.00023 0.00000 -0.00076 -0.00076 3.28123 R2 3.24919 -0.00034 0.00000 -0.00109 -0.00109 3.24810 R3 2.56398 -0.00070 0.00000 -0.00130 -0.00130 2.56269 R4 2.53176 0.00185 0.00000 0.00323 0.00323 2.53499 R5 2.64582 0.00127 0.00000 0.00278 0.00278 2.64860 R6 1.83465 0.00073 0.00000 0.00138 0.00138 1.83603 R7 2.55406 0.00098 0.00000 0.00162 0.00162 2.55567 R8 2.54686 -0.00162 0.00000 -0.00304 -0.00304 2.54382 R9 2.72712 0.00136 0.00000 0.00347 0.00347 2.73059 R10 2.49337 0.00018 0.00000 0.00032 0.00032 2.49369 R11 2.56884 0.00010 0.00000 0.00039 0.00039 2.56923 R12 2.48905 0.00252 0.00000 0.00409 0.00409 2.49314 R13 2.45895 0.00035 0.00000 0.00055 0.00055 2.45949 R14 2.60627 0.00029 0.00000 0.00063 0.00063 2.60690 R15 2.19046 0.00066 0.00000 0.00052 0.00052 2.19097 R16 2.04147 0.00023 0.00000 0.00063 0.00063 2.04210 R17 2.04243 -0.00011 0.00000 -0.00030 -0.00030 2.04214 R18 2.93646 -0.00003 0.00000 -0.00010 -0.00010 2.93636 R19 2.06243 -0.00041 0.00000 -0.00118 -0.00118 2.06125 R20 2.06140 -0.00017 0.00000 -0.00050 -0.00050 2.06090 R21 2.95663 -0.00043 0.00000 -0.00161 -0.00161 2.95502 R22 2.88398 0.00044 0.00000 0.00146 0.00146 2.88544 R23 2.90128 0.00001 0.00000 0.00002 0.00002 2.90130 R24 2.84594 -0.00009 0.00000 -0.00029 -0.00029 2.84565 R25 2.06534 -0.00029 0.00000 -0.00085 -0.00085 2.06449 R26 2.06286 0.00011 0.00000 0.00031 0.00031 2.06317 R27 2.06510 -0.00020 0.00000 -0.00057 -0.00057 2.06453 R28 2.06424 0.00003 0.00000 0.00008 0.00008 2.06433 R29 2.58114 0.00009 0.00000 0.00018 0.00018 2.58132 R30 2.04012 0.00010 0.00000 0.00026 0.00026 2.04038 R31 2.78666 0.00002 0.00000 0.00006 0.00006 2.78672 R32 2.71440 -0.00038 0.00000 -0.00095 -0.00095 2.71345 R33 2.64389 0.00060 0.00000 0.00132 0.00132 2.64521 R34 2.64309 0.00068 0.00000 0.00147 0.00147 2.64456 R35 2.61818 -0.00006 0.00000 -0.00011 -0.00011 2.61806 R36 2.05020 -0.00016 0.00000 -0.00045 -0.00045 2.04975 R37 2.64339 0.00054 0.00000 0.00117 0.00117 2.64456 R38 2.04863 -0.00004 0.00000 -0.00012 -0.00012 2.04851 R39 2.64239 0.00044 0.00000 0.00095 0.00095 2.64334 R40 2.61935 -0.00011 0.00000 -0.00024 -0.00024 2.61910 R41 2.04866 0.00000 0.00000 0.00000 0.00000 2.04866 R42 2.04781 -0.00003 0.00000 -0.00008 -0.00008 2.04773 R43 2.63299 0.00035 0.00000 0.00077 0.00077 2.63376 R44 2.63539 0.00008 0.00000 0.00020 0.00020 2.63559 R45 2.61883 -0.00008 0.00000 -0.00017 -0.00017 2.61866 R46 2.04404 -0.00004 0.00000 -0.00012 -0.00012 2.04392 R47 2.61830 -0.00007 0.00000 -0.00016 -0.00016 2.61814 R48 2.62728 -0.00010 0.00000 -0.00023 -0.00023 2.62705 R49 2.04695 0.00003 0.00000 0.00007 0.00007 2.04702 R50 2.61533 0.00016 0.00000 0.00035 0.00034 2.61568 R51 2.04763 -0.00006 0.00000 -0.00016 -0.00016 2.04747 A1 1.56145 0.00018 0.00000 0.00051 0.00051 1.56196 A2 1.87134 -0.00070 0.00000 -0.00436 -0.00436 1.86699 A3 1.91273 -0.00029 0.00000 -0.00160 -0.00160 1.91113 A4 2.10222 0.00095 0.00000 0.00407 0.00407 2.10629 A5 2.26537 -0.00066 0.00000 -0.00236 -0.00236 2.26301 A6 1.78472 0.00127 0.00000 0.00479 0.00480 1.78951 A7 1.78436 0.00055 0.00000 0.00317 0.00317 1.78753 A8 1.95936 -0.00045 0.00000 -0.00159 -0.00158 1.95777 A9 2.01332 -0.00134 0.00000 -0.00552 -0.00552 2.00780 A10 2.12115 0.00067 0.00000 0.00274 0.00274 2.12389 A11 2.14869 0.00067 0.00000 0.00278 0.00278 2.15147 A12 1.92959 -0.00019 0.00000 -0.00082 -0.00082 1.92877 A13 2.14378 -0.00007 0.00000 -0.00064 -0.00064 2.14313 A14 2.20981 0.00026 0.00000 0.00146 0.00146 2.21127 A15 1.95475 -0.00043 0.00000 -0.00166 -0.00166 1.95309 A16 1.91005 -0.00011 0.00000 -0.00222 -0.00222 1.90783 A17 1.85274 0.00040 0.00000 0.00385 0.00386 1.85659 A18 1.92627 0.00034 0.00000 0.00148 0.00148 1.92776 A19 1.91850 -0.00001 0.00000 0.00042 0.00042 1.91891 A20 1.89951 -0.00020 0.00000 -0.00185 -0.00185 1.89766 A21 1.91925 0.00000 0.00000 -0.00190 -0.00191 1.91734 A22 1.92851 -0.00033 0.00000 -0.00386 -0.00387 1.92464 A23 1.86480 0.00026 0.00000 0.00395 0.00395 1.86875 A24 1.91815 -0.00012 0.00000 -0.00227 -0.00228 1.91587 A25 1.90535 -0.00010 0.00000 0.00091 0.00092 1.90627 A26 1.92703 0.00030 0.00000 0.00337 0.00337 1.93040 A27 1.94076 0.00025 0.00000 0.00059 0.00059 1.94135 A28 1.92785 -0.00070 0.00000 -0.00543 -0.00543 1.92242 A29 1.88491 0.00022 0.00000 0.00268 0.00268 1.88759 A30 1.91599 0.00030 0.00000 0.00062 0.00061 1.91660 A31 1.90447 -0.00022 0.00000 0.00025 0.00025 1.90472 A32 1.88872 0.00015 0.00000 0.00141 0.00141 1.89013 A33 1.91817 0.00023 0.00000 0.00188 0.00188 1.92005 A34 1.92969 -0.00023 0.00000 -0.00210 -0.00210 1.92759 A35 1.92758 0.00006 0.00000 0.00061 0.00061 1.92819 A36 1.90096 -0.00005 0.00000 -0.00075 -0.00075 1.90021 A37 1.89416 -0.00001 0.00000 0.00117 0.00116 1.89533 A38 1.89258 0.00000 0.00000 -0.00081 -0.00081 1.89177 A39 1.98432 0.00014 0.00000 0.00063 0.00063 1.98495 A40 2.13796 0.00057 0.00000 0.00228 0.00227 2.14023 A41 2.16085 -0.00071 0.00000 -0.00284 -0.00285 2.15800 A42 1.92640 -0.00013 0.00000 -0.00068 -0.00068 1.92573 A43 2.11384 -0.00014 0.00000 -0.00091 -0.00091 2.11293 A44 2.24262 0.00027 0.00000 0.00165 0.00165 2.24427 A45 1.99315 0.00026 0.00000 0.00112 0.00112 1.99427 A46 2.08162 -0.00012 0.00000 -0.00053 -0.00053 2.08109 A47 2.20833 -0.00014 0.00000 -0.00057 -0.00058 2.20776 A48 2.11509 -0.00019 0.00000 -0.00080 -0.00080 2.11429 A49 2.09031 -0.00009 0.00000 -0.00042 -0.00042 2.08990 A50 2.07778 0.00028 0.00000 0.00121 0.00121 2.07900 A51 2.10724 -0.00018 0.00000 -0.00071 -0.00071 2.10654 A52 2.09721 0.00029 0.00000 0.00159 0.00159 2.09879 A53 2.07852 -0.00010 0.00000 -0.00084 -0.00084 2.07768 A54 2.09037 -0.00032 0.00000 -0.00135 -0.00135 2.08902 A55 2.10238 -0.00017 0.00000 -0.00138 -0.00138 2.10100 A56 2.09038 0.00049 0.00000 0.00274 0.00274 2.09312 A57 2.09327 -0.00027 0.00000 -0.00111 -0.00111 2.09216 A58 2.09652 -0.00042 0.00000 -0.00172 -0.00172 2.09480 A59 2.09339 0.00069 0.00000 0.00284 0.00284 2.09622 A60 2.09188 -0.00047 0.00000 -0.00208 -0.00208 2.08980 A61 2.09026 0.00051 0.00000 0.00277 0.00277 2.09303 A62 2.10104 -0.00004 0.00000 -0.00069 -0.00069 2.10036 A63 2.10563 0.00000 0.00000 0.00009 0.00009 2.10572 A64 2.08163 0.00028 0.00000 0.00170 0.00170 2.08333 A65 2.09592 -0.00028 0.00000 -0.00179 -0.00179 2.09412 A66 2.09692 0.00040 0.00000 0.00160 0.00159 2.09852 A67 2.14021 -0.00005 0.00000 -0.00020 -0.00021 2.14001 A68 2.04539 -0.00035 0.00000 -0.00131 -0.00131 2.04408 A69 2.09382 0.00001 0.00000 0.00009 0.00009 2.09391 A70 2.08578 0.00021 0.00000 0.00129 0.00129 2.08708 A71 2.10350 -0.00022 0.00000 -0.00133 -0.00134 2.10216 A72 2.07273 -0.00032 0.00000 -0.00125 -0.00125 2.07148 A73 2.07572 0.00003 0.00000 0.00015 0.00015 2.07587 A74 2.13474 0.00029 0.00000 0.00110 0.00110 2.13583 A75 2.06482 -0.00020 0.00000 -0.00096 -0.00096 2.06386 A76 2.09709 0.00032 0.00000 0.00188 0.00188 2.09897 A77 2.12127 -0.00013 0.00000 -0.00092 -0.00092 2.12035 A78 2.08097 0.00003 0.00000 0.00012 0.00012 2.08108 A79 2.12118 -0.00019 0.00000 -0.00118 -0.00118 2.12000 A80 2.08104 0.00017 0.00000 0.00107 0.00107 2.08210 A81 2.08582 -0.00022 0.00000 -0.00092 -0.00092 2.08490 A82 2.05068 -0.00001 0.00000 -0.00006 -0.00006 2.05062 A83 2.14663 0.00023 0.00000 0.00097 0.00097 2.14761 A84 3.13964 0.00004 0.00000 0.00239 0.00239 3.14204 A85 3.14479 -0.00007 0.00000 -0.00400 -0.00400 3.14079 D1 -0.00131 -0.00001 0.00000 -0.00151 -0.00152 -0.00282 D2 3.12954 0.00006 0.00000 0.00455 0.00456 3.13410 D3 0.00867 0.00001 0.00000 0.00093 0.00093 0.00959 D4 -3.10762 -0.00005 0.00000 -0.00167 -0.00167 -3.10929 D5 1.16519 0.00040 0.00000 0.02838 0.02839 1.19357 D6 -0.95532 0.00077 0.00000 0.03501 0.03500 -0.92032 D7 -3.05225 0.00044 0.00000 0.03072 0.03073 -3.02152 D8 0.00816 -0.00001 0.00000 -0.00085 -0.00085 0.00731 D9 3.07611 -0.00003 0.00000 0.00041 0.00041 3.07652 D10 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-0.00092 -0.00092 0.01263 D29 -3.14096 0.00002 0.00000 0.00057 0.00057 -3.14039 D30 0.90420 0.00048 0.00000 0.04265 0.04265 0.94685 D31 3.03089 -0.00001 0.00000 0.03512 0.03512 3.06601 D32 -1.13638 0.00023 0.00000 0.03843 0.03844 -1.09795 D33 3.03694 0.00029 0.00000 0.03971 0.03971 3.07665 D34 -1.11955 -0.00020 0.00000 0.03217 0.03217 -1.08738 D35 0.99636 0.00003 0.00000 0.03549 0.03549 1.03185 D36 -1.15090 0.00025 0.00000 0.03862 0.03862 -1.11228 D37 0.97579 -0.00024 0.00000 0.03109 0.03109 1.00687 D38 3.09170 0.00000 0.00000 0.03440 0.03440 3.12610 D39 -1.02002 -0.00023 0.00000 -0.00919 -0.00919 -1.02921 D40 1.11179 -0.00016 0.00000 -0.01177 -0.01176 1.10003 D41 -3.10905 -0.00025 0.00000 -0.01155 -0.01154 -3.12060 D42 -3.14118 0.00006 0.00000 -0.00280 -0.00280 3.13920 D43 -1.00937 0.00013 0.00000 -0.00537 -0.00537 -1.01474 D44 1.05297 0.00004 0.00000 -0.00515 -0.00515 1.04782 D45 1.03914 0.00007 0.00000 -0.00462 -0.00462 1.03452 D46 -3.11223 0.00013 0.00000 -0.00719 -0.00719 -3.11942 D47 -1.04989 0.00005 0.00000 -0.00698 -0.00698 -1.05687 D48 -0.04286 0.00002 0.00000 0.01586 0.01586 -0.02699 D49 3.13875 0.00000 0.00000 0.01350 0.01350 -3.13094 D50 2.03195 0.00012 0.00000 0.01632 0.01632 2.04828 D51 -1.06963 0.00009 0.00000 0.01397 0.01396 -1.05567 D52 -2.14073 0.00010 0.00000 0.01622 0.01622 -2.12451 D53 1.04087 0.00007 0.00000 0.01386 0.01386 1.05473 D54 0.99882 -0.00018 0.00000 0.00217 0.00218 1.00100 D55 3.09793 -0.00024 0.00000 0.00112 0.00112 3.09904 D56 -1.09051 -0.00035 0.00000 -0.00085 -0.00085 -1.09136 D57 -1.13986 0.00033 0.00000 0.00823 0.00823 -1.13162 D58 0.95925 0.00027 0.00000 0.00717 0.00717 0.96643 D59 3.05400 0.00016 0.00000 0.00521 0.00521 3.05921 D60 3.07618 0.00011 0.00000 0.00600 0.00600 3.08218 D61 -1.10790 0.00005 0.00000 0.00495 0.00495 -1.10295 D62 0.98685 -0.00006 0.00000 0.00298 0.00298 0.98983 D63 2.36171 0.00004 0.00000 0.01451 0.01451 2.37622 D64 -0.79173 0.00013 0.00000 0.02122 0.02122 -0.77051 D65 -1.77517 0.00009 0.00000 0.01203 0.01203 -1.76314 D66 1.35458 0.00018 0.00000 0.01874 0.01874 1.37332 D67 0.30169 0.00009 0.00000 0.01353 0.01353 0.31522 D68 -2.85174 0.00017 0.00000 0.02024 0.02024 -2.83150 D69 -0.01425 -0.00001 0.00000 -0.00024 -0.00024 -0.01449 D70 3.14137 -0.00003 0.00000 -0.00186 -0.00186 3.13951 D71 3.09966 0.00005 0.00000 0.00256 0.00256 3.10222 D72 -0.02790 0.00002 0.00000 0.00093 0.00094 -0.02697 D73 2.82320 0.00001 0.00000 0.00118 0.00118 2.82438 D74 -0.31869 0.00002 0.00000 0.00209 0.00209 -0.31661 D75 -0.33306 0.00003 0.00000 0.00289 0.00289 -0.33017 D76 2.80823 0.00005 0.00000 0.00379 0.00379 2.81202 D77 3.12740 0.00003 0.00000 0.00138 0.00137 3.12878 D78 -0.03672 0.00007 0.00000 0.00348 0.00348 -0.03324 D79 -0.01389 0.00001 0.00000 0.00048 0.00048 -0.01341 D80 3.10517 0.00006 0.00000 0.00258 0.00258 3.10775 D81 -3.13093 -0.00003 0.00000 -0.00160 -0.00160 -3.13253 D82 0.00600 -0.00004 0.00000 -0.00211 -0.00211 0.00389 D83 0.01037 -0.00002 0.00000 -0.00071 -0.00071 0.00966 D84 -3.13589 -0.00003 0.00000 -0.00123 -0.00123 -3.13711 D85 0.00731 0.00000 0.00000 0.00025 0.00025 0.00756 D86 3.13822 0.00002 0.00000 0.00083 0.00083 3.13905 D87 -3.11199 -0.00004 0.00000 -0.00185 -0.00185 -3.11385 D88 0.01891 -0.00003 0.00000 -0.00128 -0.00128 0.01764 D89 3.14113 -0.00002 0.00000 -0.00072 -0.00072 3.14041 D90 0.00293 -0.00002 0.00000 -0.00077 -0.00077 0.00216 D91 0.01015 -0.00003 0.00000 -0.00127 -0.00127 0.00888 D92 -3.12806 -0.00003 0.00000 -0.00131 -0.00131 -3.12937 D93 3.13860 0.00001 0.00000 0.00049 0.00049 3.13908 D94 -0.00124 0.00003 0.00000 0.00130 0.00130 0.00006 D95 -0.00639 0.00001 0.00000 0.00053 0.00053 -0.00586 D96 3.13696 0.00003 0.00000 0.00134 0.00134 3.13830 D97 -0.00033 0.00000 0.00000 0.00021 0.00021 -0.00012 D98 -3.13722 0.00002 0.00000 0.00072 0.00072 -3.13651 D99 3.13949 -0.00001 0.00000 -0.00060 -0.00060 3.13889 D100 0.00260 0.00000 0.00000 -0.00009 -0.00009 0.00251 D101 -3.10381 -0.00003 0.00000 -0.00204 -0.00204 -3.10585 D102 0.02415 0.00006 0.00000 0.00200 0.00200 0.02615 D103 -0.00010 0.00000 0.00000 0.00021 0.00021 0.00012 D104 3.12786 0.00009 0.00000 0.00426 0.00426 3.13212 D105 -0.02941 0.00006 0.00000 0.00280 0.00279 -0.02661 D106 3.10098 0.00004 0.00000 0.00207 0.00207 3.10305 D107 -3.13211 0.00001 0.00000 0.00044 0.00044 -3.13166 D108 -0.00172 0.00000 0.00000 -0.00028 -0.00028 -0.00200 D109 3.14152 -0.00001 0.00000 -0.00067 -0.00067 3.14086 D110 0.00192 0.00000 0.00000 -0.00006 -0.00006 0.00185 D111 0.01371 -0.00011 0.00000 -0.00477 -0.00477 0.00894 D112 -3.12590 -0.00009 0.00000 -0.00417 -0.00416 -3.13006 D113 -3.14151 0.00002 0.00000 0.00057 0.00057 -3.14094 D114 -0.00195 0.00002 0.00000 0.00104 0.00104 -0.00091 D115 -0.00191 0.00000 0.00000 -0.00004 -0.00004 -0.00195 D116 3.13765 0.00001 0.00000 0.00043 0.00043 3.13808 D117 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D118 3.14141 -0.00001 0.00000 -0.00030 -0.00030 3.14111 D119 -3.13942 -0.00001 0.00000 -0.00050 -0.00050 -3.13992 D120 0.00188 -0.00002 0.00000 -0.00078 -0.00078 0.00111 D121 3.13233 -0.00001 0.00000 -0.00052 -0.00052 3.13180 D122 0.00172 0.00000 0.00000 0.00019 0.00019 0.00192 D123 -0.00898 -0.00001 0.00000 -0.00026 -0.00026 -0.00924 D124 -3.13959 0.00001 0.00000 0.00046 0.00046 -3.13912 Item Value Threshold Converged? Maximum Force 0.002515 0.000002 NO RMS Force 0.000372 0.000001 NO Maximum Displacement 0.141234 0.000006 NO RMS Displacement 0.032687 0.000004 NO Predicted change in Energy=-1.161274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000309 7.897158 6.657392 2 9 0 -2.009678 10.834516 2.854804 3 9 0 2.387161 9.496283 -0.016677 4 8 0 1.059864 8.372880 4.444333 5 7 0 1.114937 11.137423 5.095342 6 7 0 2.128843 10.876001 5.951292 7 7 0 2.731816 12.478977 4.476397 8 7 0 -0.509735 7.356351 6.477933 9 7 0 3.796614 4.328792 11.994697 10 6 0 3.070348 11.704899 5.541597 11 6 0 1.497241 12.088790 4.223099 12 6 0 -0.109594 10.372064 5.147136 13 6 0 -0.073515 9.154653 4.182213 14 6 0 -1.372418 8.301855 4.357792 15 6 0 -1.373189 7.089586 3.415690 16 6 0 -1.500092 7.839151 5.785098 17 6 0 -2.212420 7.220970 8.027189 18 6 0 -0.890605 7.007173 7.757024 19 6 0 3.004545 4.784426 11.281071 20 6 0 0.113010 6.443556 8.678834 21 6 0 -0.104136 6.424380 10.061540 22 6 0 0.838409 5.878902 10.917955 23 6 0 2.024371 5.349404 10.396848 24 6 0 2.257147 5.373668 9.017771 25 6 0 1.305686 5.917726 8.169456 26 6 0 0.050137 9.655722 2.745173 27 6 0 1.170881 9.331392 1.982796 28 6 0 1.297530 9.824056 0.693802 29 6 0 0.341847 10.643787 0.115694 30 6 0 -0.781231 10.975050 0.865056 31 6 0 -0.905849 10.479615 2.151486 32 1 0 4.032395 11.757766 6.030924 33 1 0 0.851070 12.458358 3.439714 34 1 0 0.927938 7.965640 5.316529 35 1 0 -2.230451 8.936765 4.125026 36 1 0 -2.758745 7.002026 8.932394 37 1 0 -1.007866 6.855297 10.478808 38 1 0 0.666006 5.868876 11.988138 39 1 0 3.178260 4.965422 8.617563 40 1 0 1.479785 5.934315 7.100049 41 1 0 1.941464 8.702162 2.407199 42 1 0 0.477260 11.012321 -0.893884 43 1 0 -1.560440 11.612573 0.464661 44 1 0 -0.951958 11.022666 4.908568 45 1 0 -0.213669 10.027784 6.176701 46 1 0 -0.488041 6.476224 3.595378 47 1 0 -2.264829 6.479826 3.579193 48 1 0 -1.365156 7.415781 2.373165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906027 0.000000 3 F 8.724977 5.419268 0.000000 4 O 4.648542 4.243624 4.787939 0.000000 5 N 5.465763 3.856810 5.517665 2.840694 0.000000 6 N 5.973297 5.168879 6.130824 3.111151 1.352404 7 N 7.655525 5.274048 5.403977 4.433564 2.190242 8 N 2.554924 5.241616 7.426391 2.762698 4.341385 9 N 9.349771 12.632305 13.151525 8.991798 10.057333 10 C 7.252363 5.812322 6.019895 4.043313 2.084419 11 C 6.612377 3.967860 5.048638 3.748098 1.346130 12 C 4.094175 3.013133 5.802218 2.420392 1.444968 13 C 4.034096 2.886639 4.878761 1.401579 2.485478 14 C 2.846396 3.013212 5.890422 2.434857 3.843352 15 C 3.715956 3.839820 5.631479 2.936783 5.039542 16 C 1.736350 4.221198 7.177563 2.938689 4.265294 17 C 1.718820 6.312875 9.541329 4.987143 5.916556 18 C 2.540101 6.319228 8.796013 4.079633 5.307138 19 C 8.193033 11.521632 12.256503 7.962398 9.066115 20 C 3.986470 7.596424 9.492249 4.748664 5.989796 21 C 4.705860 8.661261 10.826523 6.058428 6.954281 22 C 6.079598 9.883528 11.621112 6.940947 7.850562 23 C 6.761804 10.160829 11.214710 6.745674 7.901531 24 C 6.291282 9.274094 9.931470 5.598668 7.064769 25 C 4.974544 7.963165 8.999356 4.468193 6.060676 26 C 5.263385 2.375798 3.621452 2.356348 2.975320 27 C 6.427107 3.624326 2.346149 2.643906 3.599002 28 C 7.599261 4.077816 1.341458 4.028508 4.596936 29 C 7.842690 3.615075 2.348956 4.940616 5.063421 30 C 6.924513 2.342633 3.605955 4.792927 4.638657 31 C 5.599914 1.356115 4.063470 3.682324 3.630782 32 H 8.047092 6.888162 6.662926 4.776052 3.125972 33 H 6.781675 3.341086 4.804176 4.212361 2.134385 34 H 4.151352 4.787497 5.737184 0.971583 3.184980 35 H 2.843650 2.294268 6.228089 3.353520 4.120198 36 H 2.456675 7.224001 10.620148 6.050100 6.843237 37 H 4.433793 8.658132 11.342672 6.556939 7.198931 38 H 6.780313 10.734741 12.658437 7.958275 8.687333 39 H 7.114215 9.724729 9.782874 5.789146 7.399792 40 H 4.911206 7.362774 8.009915 3.629843 5.587871 41 H 6.567594 4.512074 2.589295 2.244006 3.720182 42 H 8.878034 4.502126 2.591445 5.983531 6.024377 43 H 7.363929 2.553423 4.504878 5.761892 5.369043 44 H 4.125885 2.317783 6.143094 3.359213 2.078488 45 H 3.540621 3.861536 6.738303 2.713244 2.041036 46 H 4.207906 4.675312 5.516745 2.591147 5.152302 47 H 3.467718 4.421897 6.608351 3.922461 5.951028 48 H 4.610862 3.512142 4.911182 3.329639 5.235621 6 7 8 9 10 6 N 0.000000 7 N 2.260183 0.000000 8 N 4.430281 6.383973 0.000000 9 N 9.064775 11.139307 7.625315 0.000000 10 C 1.319604 1.359578 5.709956 9.827355 0.000000 11 C 2.203731 1.319311 5.613218 11.220625 2.088175 12 C 2.431299 3.600359 3.320491 9.933211 3.470458 13 C 3.308030 4.359766 2.948646 9.965026 4.270310 14 C 4.628638 5.857231 2.476529 10.041236 5.720163 15 C 5.747212 6.857238 3.192812 10.389812 6.750230 16 C 4.734897 6.414806 1.301509 8.884641 5.991012 17 C 6.042778 8.043646 2.306004 7.759787 7.361482 18 C 5.229299 7.336559 1.379514 6.863062 6.531914 19 C 8.141296 10.275412 6.483448 1.159412 8.991042 20 C 5.581185 7.806723 2.462715 5.388517 6.802193 21 C 6.457341 8.711750 3.724958 4.831608 7.641407 22 C 7.162678 9.414864 4.869717 3.509016 8.235837 23 C 7.093459 9.294248 5.080101 2.595306 8.065968 24 C 6.300431 8.445994 4.247051 3.510529 7.268395 25 C 5.493845 7.663064 2.868213 4.833415 6.596290 26 C 4.011147 4.261374 4.419736 11.312204 4.597911 27 C 4.364914 4.308347 5.189559 11.496027 4.680445 28 C 5.425760 4.838782 6.543084 12.812243 5.493775 29 C 6.107494 5.300529 7.211832 13.889755 6.165314 30 C 5.860729 5.257859 6.683793 13.747666 6.102243 31 C 4.879038 4.757654 5.350685 12.523362 5.366966 32 H 2.099372 2.151326 6.340601 9.529525 1.080634 33 H 3.231807 2.147637 6.092047 12.163626 3.148143 34 H 3.211744 4.932546 1.946021 8.127355 4.315395 35 H 5.108750 6.106949 3.315833 10.931178 6.145544 36 H 6.912537 8.944226 3.347831 7.713404 8.221487 37 H 6.819341 9.035483 4.062781 5.635972 8.032840 38 H 7.978389 10.217008 5.827289 3.488927 9.022079 39 H 6.568502 8.590814 4.888339 3.491804 7.409032 40 H 5.114801 7.161267 2.523372 5.648272 6.185330 41 H 4.161885 4.378421 4.938670 10.699910 4.485004 42 H 7.042922 6.006166 8.287579 14.893059 6.972746 43 H 6.652553 5.938699 7.441697 14.652414 6.872263 44 H 3.255782 3.984697 4.012522 10.842975 4.128573 45 H 2.501528 4.192286 2.704617 9.077994 3.741769 46 H 5.635287 6.868532 3.014004 9.670486 6.617322 47 H 6.652636 7.858833 3.500192 10.591919 7.721174 48 H 6.081459 6.844321 4.193375 11.346684 6.936078 11 12 13 14 15 11 C 0.000000 12 C 2.526443 0.000000 13 C 3.328379 1.553855 0.000000 14 C 4.753311 2.550206 1.563727 0.000000 15 C 5.820938 3.920362 2.557579 1.535303 0.000000 16 C 5.429851 2.959075 2.516924 1.505854 2.488382 17 C 7.206134 4.758779 4.806026 3.916425 4.689082 18 C 6.634250 4.329432 4.249539 3.669212 4.368851 19 C 10.268432 8.862546 8.886345 8.914141 9.292068 20 C 7.323820 5.287306 5.253992 4.932663 5.506979 21 C 8.290799 6.303618 6.482423 6.137278 6.798552 22 C 9.155210 7.374928 7.545354 7.334452 7.914601 23 C 9.154910 7.572344 7.583056 7.531622 7.956646 24 C 8.286085 6.750351 6.565855 6.592679 6.892533 25 C 7.327514 5.565838 5.317706 5.233076 5.581032 26 C 3.193462 2.511590 1.526907 2.541094 3.010067 27 C 3.567732 3.568706 2.533218 3.628901 3.681192 28 C 4.198195 4.702392 3.807476 4.782316 4.692413 29 C 4.504858 5.058956 4.350474 5.139917 5.144285 30 C 4.208124 4.376174 3.849446 4.437869 4.685401 31 C 3.557509 3.101534 2.563622 3.134982 3.648139 32 H 3.131264 4.456156 5.201195 6.629833 7.606030 33 H 1.080652 2.861955 3.510075 4.802424 5.811335 34 H 4.303495 2.626031 1.924405 2.514727 3.110602 35 H 4.882681 2.757322 2.168667 1.092480 2.156416 36 H 8.134252 5.718684 5.865875 4.953629 5.688714 37 H 8.532228 6.449905 6.768099 6.300179 7.076439 38 H 9.983693 8.226759 8.501511 8.264183 8.895803 39 H 8.536950 7.217036 6.913467 7.070084 7.230991 40 H 6.793727 5.102314 4.614877 4.610887 4.800897 41 H 3.868343 3.808236 2.723153 3.866118 3.821567 42 H 5.327538 6.103135 5.433327 6.192579 6.114282 43 H 4.868475 5.056619 4.698139 5.113969 5.403799 44 H 2.757729 1.090769 2.188316 2.807659 4.227912 45 H 3.315346 1.090579 2.181738 2.762238 4.195316 46 H 5.986342 4.210552 2.773120 2.167101 1.091781 47 H 6.784414 4.717308 3.510013 2.173109 1.092503 48 H 5.783821 4.243932 2.822174 2.173460 1.092394 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.225344 1.365976 0.000000 19 C 7.734910 6.613714 5.703658 0.000000 20 C 3.594926 2.537053 1.474666 4.229105 0.000000 21 C 4.715743 3.036116 2.503792 3.720296 1.399784 22 C 5.971381 4.411942 3.775443 2.453951 2.420476 23 C 6.315768 5.202734 4.267781 1.435894 2.793214 24 C 5.535849 4.936679 3.763796 2.455268 2.420095 25 C 4.153243 3.754431 2.486100 3.721914 1.399443 26 C 3.865784 6.240743 5.746169 10.262534 6.747614 27 C 4.880408 7.241222 6.556938 10.511667 7.368555 28 C 6.139041 8.536648 7.912766 11.849137 8.751662 29 C 6.587933 8.990646 8.551832 12.887503 9.540527 30 C 5.878557 8.212038 7.953316 12.694460 9.076851 31 C 4.530818 6.844690 6.593948 11.448829 7.741713 32 H 6.784128 7.972785 7.055742 8.789084 7.114340 33 H 5.689100 7.606584 7.168543 11.180947 8.010677 34 H 2.476063 4.214743 3.190889 7.071647 3.779674 35 H 2.119910 4.262764 4.325497 9.790612 5.696057 36 H 3.491484 1.079725 2.207140 6.606780 2.936522 37 H 4.820910 2.755921 2.728539 4.586020 2.160047 38 H 6.859422 5.079627 4.649848 2.672965 3.404050 39 H 6.178038 5.873284 4.633027 2.675297 3.403585 40 H 3.773217 4.018388 2.683540 4.596530 2.149409 41 H 4.898908 7.143736 6.286035 9.758300 6.912159 42 H 7.654262 10.059536 9.630705 13.906955 10.613351 43 H 6.522990 8.769440 8.650835 13.581510 9.848441 44 H 3.347166 5.076165 4.923581 9.755939 6.026384 45 H 2.568726 3.911204 3.475595 7.994017 4.383387 46 H 2.770685 4.813427 4.214649 8.609891 5.118970 47 H 2.701592 4.509623 4.429543 9.484704 5.626879 48 H 3.440746 5.720471 5.420156 10.264945 6.549172 21 22 23 24 25 21 C 0.000000 22 C 1.385418 0.000000 23 C 2.408017 1.399439 0.000000 24 C 2.787311 2.424620 1.398795 0.000000 25 C 2.413354 2.788209 2.408480 1.385970 0.000000 26 C 7.999662 9.037705 8.999450 7.909005 6.706106 27 C 8.680005 9.584743 9.347778 8.144595 7.067252 28 C 10.063646 10.968516 10.709804 9.487638 8.434742 29 C 10.813054 11.816918 11.686039 10.520907 9.387636 30 C 10.283111 11.386604 11.418159 10.347656 9.126117 31 C 8.925056 10.052859 10.143533 9.122560 7.868779 32 H 7.861409 8.285268 8.010029 7.268388 6.790753 33 H 9.009433 9.960596 10.015766 9.126039 8.084367 34 H 5.094682 5.978166 5.818634 4.710022 3.532115 35 H 6.787893 8.056818 8.385012 7.534796 6.162489 36 H 2.942039 4.259504 5.268205 5.274278 4.275206 37 H 1.084681 2.134228 3.386576 3.871714 3.400688 38 H 2.147902 1.084027 2.155740 3.405884 3.872198 39 H 3.871401 3.406047 2.155169 1.084103 2.148072 40 H 3.394023 3.871801 3.392282 2.143892 1.083612 41 H 8.243889 9.034406 8.665007 7.407981 6.431244 42 H 11.891532 12.884175 12.725675 11.541374 10.430020 43 H 11.006282 12.161448 12.277072 11.254048 10.000491 44 H 6.958171 8.110268 8.435974 7.687332 6.464577 45 H 5.299858 6.387455 6.686233 5.986436 4.813740 46 H 6.477756 7.465682 7.337707 6.176895 4.944853 47 H 6.833190 7.990533 8.133604 7.158909 5.842520 48 H 7.853926 8.957183 8.951999 7.838500 6.555497 26 27 28 29 30 26 C 0.000000 27 C 1.393727 0.000000 28 C 2.406751 1.385735 0.000000 29 C 2.824098 2.428116 1.385460 0.000000 30 C 2.442671 2.785982 2.382302 1.390174 0.000000 31 C 1.394695 2.379009 2.722036 2.393355 1.384156 32 H 5.574328 5.519320 6.301078 7.060527 7.104212 33 H 2.996439 3.464506 3.831306 3.821136 3.390202 34 H 3.199810 3.610828 4.995990 5.879172 5.638566 35 H 2.760792 4.039052 5.000723 5.060176 4.108801 36 H 7.294768 8.316540 9.606853 10.030469 9.207466 37 H 8.292820 9.113738 10.482115 11.116138 10.461738 38 H 10.007592 10.599565 11.983501 12.800772 12.324385 39 H 8.140579 8.192154 9.483114 10.609940 10.578022 40 H 5.904042 6.149946 7.496886 8.500309 8.330447 41 H 2.144906 1.081594 2.146864 3.402892 3.867466 42 H 3.907113 3.403222 2.146058 1.083237 2.163113 43 H 3.409393 3.868932 3.379245 2.163105 1.083475 44 H 2.748274 3.990865 4.925558 4.978868 4.047395 45 H 3.461706 4.471105 5.690993 6.117504 5.425220 46 H 3.334920 3.674838 4.776546 5.492313 5.270679 47 H 4.017583 4.741732 5.674483 6.010754 5.456615 48 H 2.675590 3.202099 3.963577 4.293025 3.909445 31 32 33 34 35 31 C 0.000000 32 H 6.408586 0.000000 33 H 2.943080 4.162455 0.000000 34 H 4.438507 4.952599 4.869585 0.000000 35 H 2.833693 7.128375 4.729380 3.512575 0.000000 36 H 7.842676 8.783802 8.542357 5.253063 5.208945 37 H 9.082422 8.319983 9.186881 5.623995 6.796894 38 H 10.976765 9.027735 10.794955 6.998242 8.923561 39 H 9.428490 7.318209 9.400532 4.996206 8.075184 40 H 7.130167 6.447591 7.507095 2.758942 5.624173 41 H 3.366292 5.180743 4.045251 3.167634 4.517836 42 H 3.386893 7.819696 4.583758 6.932143 6.068697 43 H 2.134821 7.892032 3.921948 6.559937 4.583354 44 H 2.810433 5.161767 2.733067 3.611904 2.568942 45 H 4.109211 4.587281 3.812145 2.509104 3.076865 46 H 4.276275 7.366201 6.132159 2.680620 3.061174 47 H 4.459090 8.574536 6.743228 3.926798 2.517074 48 H 3.105992 7.833619 5.610416 3.771474 2.476115 36 37 38 39 40 36 H 0.000000 37 H 2.340620 0.000000 38 H 4.727633 2.460274 0.000000 39 H 6.284497 4.955756 4.299817 0.000000 40 H 4.739476 4.295652 4.955798 2.475160 0.000000 41 H 8.219526 8.789786 10.072174 7.352653 5.467812 42 H 11.095492 12.199368 13.872172 11.589996 9.523349 43 H 9.715739 11.100457 13.066661 11.537318 9.247376 44 H 5.968350 6.956843 8.905036 8.216176 6.050395 45 H 4.819386 5.404031 7.200219 6.564335 4.525136 46 H 5.823771 6.913431 8.493475 6.398955 4.055703 47 H 5.401241 7.023220 8.925996 7.570060 5.168766 48 H 6.718391 8.132850 9.948177 8.101813 5.712430 41 42 43 44 45 41 H 0.000000 42 H 4.286943 0.000000 43 H 4.950483 2.521541 0.000000 44 H 4.473643 5.975887 4.523997 0.000000 45 H 4.539936 7.172159 6.078877 1.772856 0.000000 46 H 3.502723 6.454569 6.110115 4.754979 4.399101 47 H 4.899515 6.933324 6.044962 4.912052 4.852042 48 H 3.548192 5.196461 4.614498 4.428162 4.755562 46 47 48 46 H 0.000000 47 H 1.776865 0.000000 48 H 1.773669 1.771984 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331076 0.0732431 0.0655982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.9212945865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3128.8787384338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.021557 -0.009158 0.012143 Rot= 1.000000 0.000389 0.000272 -0.000385 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3203 2707. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2890 1492. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98707914 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000431036 -0.000220716 -0.000252115 2 9 -0.000030325 -0.000310947 0.000026850 3 9 0.000447790 -0.000155946 -0.000254986 4 8 0.001355280 0.001122324 -0.001509955 5 7 0.001474473 0.000355820 0.000495743 6 7 -0.000206954 -0.000769574 0.000755421 7 7 0.000358155 0.000706544 -0.000396955 8 7 -0.000531108 -0.000622837 0.000635828 9 7 -0.000070374 -0.000088338 0.000057824 10 6 -0.001426114 -0.000015606 -0.000840907 11 6 0.000114446 -0.000108992 0.000398333 12 6 -0.000181275 -0.000044933 -0.000250143 13 6 -0.000141564 0.000148645 0.000168233 14 6 0.000319838 -0.000002946 -0.000317367 15 6 -0.000149448 0.000005830 -0.000042688 16 6 -0.001236150 0.000621193 0.000098703 17 6 0.000264752 0.000013069 -0.000095163 18 6 0.000069819 -0.000133452 0.000399633 19 6 0.000229972 0.000132184 -0.000063785 20 6 0.000145717 -0.000074591 0.000008746 21 6 -0.000075416 0.000048296 -0.000190203 22 6 0.000234981 -0.000125575 0.000052352 23 6 -0.000294399 0.000028464 -0.000021766 24 6 0.000190565 -0.000121749 0.000159857 25 6 -0.000280080 0.000174826 0.000033165 26 6 -0.000092269 -0.000318541 0.000105222 27 6 -0.000081536 -0.000116101 0.000084133 28 6 -0.000686539 0.000258352 0.000484698 29 6 0.000268561 -0.000075561 -0.000159556 30 6 -0.000059740 -0.000022022 0.000089227 31 6 -0.000251927 -0.000196771 0.000086889 32 1 -0.000127628 -0.000039729 -0.000051765 33 1 0.000226312 0.000142429 0.000007007 34 1 -0.000359990 -0.000522459 0.000658106 35 1 -0.000093185 0.000156539 -0.000144484 36 1 -0.000014032 0.000036375 -0.000061181 37 1 0.000011310 -0.000026390 -0.000003816 38 1 0.000005729 -0.000000814 -0.000045003 39 1 -0.000053980 0.000022189 0.000020027 40 1 0.000056003 -0.000065695 0.000025106 41 1 0.000047610 -0.000035382 0.000040331 42 1 -0.000058408 0.000021077 0.000033847 43 1 0.000015740 0.000009828 -0.000025604 44 1 0.000206882 0.000219367 -0.000067244 45 1 0.000103951 0.000019610 -0.000150638 46 1 -0.000021235 0.000005603 -0.000014810 47 1 -0.000051331 -0.000061386 -0.000010252 48 1 -0.000003916 0.000028489 0.000045105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509955 RMS 0.000372569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001447094 RMS 0.000318955 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= -4.65D-05 DEPred=-1.16D-04 R= 4.00D-01 Trust test= 4.00D-01 RLast= 1.41D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00227 0.00261 0.00299 0.00488 0.00709 Eigenvalues --- 0.01051 0.01103 0.01266 0.01353 0.01488 Eigenvalues --- 0.01607 0.01624 0.01706 0.01711 0.01797 Eigenvalues --- 0.02024 0.02102 0.02108 0.02157 0.02163 Eigenvalues --- 0.02185 0.02192 0.02192 0.02206 0.02216 Eigenvalues --- 0.02220 0.02226 0.02234 0.02246 0.02251 Eigenvalues --- 0.02260 0.02262 0.02274 0.02278 0.02375 Eigenvalues --- 0.02460 0.02519 0.02553 0.04190 0.04398 Eigenvalues --- 0.04656 0.05147 0.05388 0.05582 0.05617 Eigenvalues --- 0.05804 0.06406 0.07284 0.09462 0.12661 Eigenvalues --- 0.15348 0.15996 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16419 Eigenvalues --- 0.17278 0.17575 0.18454 0.21975 0.22096 Eigenvalues --- 0.22385 0.22878 0.23414 0.23530 0.23682 Eigenvalues --- 0.23849 0.24483 0.24572 0.24735 0.24968 Eigenvalues --- 0.24989 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26140 0.27283 0.28804 0.28944 Eigenvalues --- 0.30682 0.31231 0.32812 0.33569 0.34486 Eigenvalues --- 0.34541 0.34588 0.34628 0.34662 0.34861 Eigenvalues --- 0.35222 0.35404 0.35504 0.35510 0.35556 Eigenvalues --- 0.35569 0.35613 0.35803 0.35889 0.36020 Eigenvalues --- 0.36091 0.38464 0.40109 0.41969 0.42585 Eigenvalues --- 0.43158 0.43284 0.45022 0.45835 0.45967 Eigenvalues --- 0.46807 0.46828 0.46938 0.47135 0.47499 Eigenvalues --- 0.47925 0.48101 0.48263 0.49645 0.51863 Eigenvalues --- 0.52724 0.53626 0.54026 0.56349 0.59151 Eigenvalues --- 0.62127 0.64287 1.28283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.40835032D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62254 0.37746 Iteration 1 RMS(Cart)= 0.03148224 RMS(Int)= 0.00021546 Iteration 2 RMS(Cart)= 0.00037858 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28123 -0.00047 0.00029 -0.00158 -0.00129 3.27994 R2 3.24810 0.00011 0.00041 -0.00084 -0.00043 3.24767 R3 2.56269 -0.00004 0.00049 -0.00123 -0.00074 2.56194 R4 2.53499 0.00054 -0.00122 0.00353 0.00231 2.53730 R5 2.64860 0.00031 -0.00105 0.00296 0.00191 2.65051 R6 1.83603 0.00086 -0.00052 0.00226 0.00174 1.83777 R7 2.55567 -0.00060 -0.00061 0.00079 0.00018 2.55585 R8 2.54382 0.00022 0.00115 -0.00251 -0.00136 2.54245 R9 2.73059 0.00048 -0.00131 0.00392 0.00261 2.73321 R10 2.49369 0.00001 -0.00012 0.00029 0.00017 2.49386 R11 2.56923 -0.00005 -0.00015 0.00028 0.00013 2.56936 R12 2.49314 -0.00051 -0.00154 0.00322 0.00168 2.49482 R13 2.45949 0.00061 -0.00021 0.00110 0.00089 2.46039 R14 2.60690 0.00008 -0.00024 0.00069 0.00045 2.60736 R15 2.19097 0.00002 -0.00019 0.00048 0.00029 2.19126 R16 2.04210 -0.00014 -0.00024 0.00034 0.00010 2.04220 R17 2.04214 -0.00009 0.00011 -0.00043 -0.00032 2.04182 R18 2.93636 0.00029 0.00004 0.00057 0.00061 2.93697 R19 2.06125 -0.00001 0.00044 -0.00110 -0.00065 2.06060 R20 2.06090 -0.00016 0.00019 -0.00074 -0.00055 2.06034 R21 2.95502 0.00093 0.00061 0.00072 0.00133 2.95635 R22 2.88544 -0.00083 -0.00055 -0.00040 -0.00095 2.88448 R23 2.90130 0.00003 -0.00001 0.00009 0.00008 2.90139 R24 2.84565 0.00092 0.00011 0.00155 0.00166 2.84731 R25 2.06449 0.00019 0.00032 -0.00042 -0.00010 2.06438 R26 2.06317 -0.00002 -0.00012 0.00024 0.00013 2.06329 R27 2.06453 0.00007 0.00022 -0.00039 -0.00017 2.06436 R28 2.06433 -0.00003 -0.00003 0.00001 -0.00002 2.06431 R29 2.58132 -0.00026 -0.00007 -0.00018 -0.00025 2.58107 R30 2.04038 -0.00005 -0.00010 0.00015 0.00005 2.04044 R31 2.78672 0.00013 -0.00002 0.00028 0.00025 2.78697 R32 2.71345 0.00009 0.00036 -0.00073 -0.00037 2.71307 R33 2.64521 -0.00009 -0.00050 0.00108 0.00058 2.64579 R34 2.64456 -0.00011 -0.00056 0.00119 0.00063 2.64520 R35 2.61806 0.00015 0.00004 0.00009 0.00013 2.61819 R36 2.04975 -0.00002 0.00017 -0.00045 -0.00028 2.04947 R37 2.64456 -0.00019 -0.00044 0.00081 0.00037 2.64492 R38 2.04851 -0.00004 0.00004 -0.00018 -0.00014 2.04837 R39 2.64334 -0.00012 -0.00036 0.00070 0.00034 2.64368 R40 2.61910 0.00017 0.00009 0.00001 0.00010 2.61920 R41 2.04866 -0.00006 0.00000 -0.00011 -0.00011 2.04855 R42 2.04773 -0.00002 0.00003 -0.00010 -0.00007 2.04766 R43 2.63376 -0.00029 -0.00029 0.00029 0.00000 2.63376 R44 2.63559 -0.00024 -0.00007 -0.00016 -0.00024 2.63535 R45 2.61866 -0.00014 0.00007 -0.00034 -0.00027 2.61839 R46 2.04392 0.00007 0.00005 0.00001 0.00006 2.04397 R47 2.61814 -0.00004 0.00006 -0.00018 -0.00012 2.61802 R48 2.62705 0.00014 0.00009 0.00001 0.00009 2.62714 R49 2.04702 -0.00003 -0.00003 0.00001 -0.00002 2.04700 R50 2.61568 -0.00001 -0.00013 0.00030 0.00017 2.61585 R51 2.04747 0.00000 0.00006 -0.00014 -0.00008 2.04739 A1 1.56196 0.00033 -0.00019 0.00123 0.00104 1.56300 A2 1.86699 -0.00024 0.00164 -0.00492 -0.00328 1.86371 A3 1.91113 0.00048 0.00061 -0.00023 0.00037 1.91150 A4 2.10629 -0.00042 -0.00154 0.00275 0.00121 2.10749 A5 2.26301 -0.00005 0.00089 -0.00218 -0.00129 2.26172 A6 1.78951 -0.00100 -0.00181 0.00174 -0.00007 1.78944 A7 1.78753 -0.00086 -0.00120 0.00062 -0.00058 1.78695 A8 1.95777 0.00053 0.00060 0.00003 0.00063 1.95840 A9 2.00780 0.00115 0.00208 -0.00193 0.00015 2.00795 A10 2.12389 -0.00061 -0.00104 0.00082 -0.00021 2.12368 A11 2.15147 -0.00054 -0.00105 0.00111 0.00006 2.15153 A12 1.92877 0.00022 0.00031 -0.00018 0.00014 1.92890 A13 2.14313 0.00014 0.00024 0.00011 0.00035 2.14349 A14 2.21127 -0.00037 -0.00055 0.00005 -0.00050 2.21077 A15 1.95309 0.00084 0.00063 0.00088 0.00151 1.95460 A16 1.90783 -0.00034 0.00084 -0.00213 -0.00130 1.90653 A17 1.85659 -0.00038 -0.00146 0.00093 -0.00053 1.85606 A18 1.92776 0.00003 -0.00056 0.00305 0.00249 1.93025 A19 1.91891 -0.00034 -0.00016 -0.00159 -0.00174 1.91717 A20 1.89766 0.00017 0.00070 -0.00131 -0.00061 1.89705 A21 1.91734 -0.00050 0.00072 -0.00176 -0.00103 1.91631 A22 1.92464 0.00110 0.00146 0.00266 0.00413 1.92877 A23 1.86875 -0.00034 -0.00149 0.00083 -0.00066 1.86809 A24 1.91587 0.00003 0.00086 -0.00103 -0.00017 1.91570 A25 1.90627 0.00079 -0.00035 0.00211 0.00176 1.90802 A26 1.93040 -0.00109 -0.00127 -0.00277 -0.00404 1.92636 A27 1.94135 -0.00032 -0.00022 0.00126 0.00103 1.94238 A28 1.92242 0.00145 0.00205 0.00315 0.00519 1.92762 A29 1.88759 -0.00049 -0.00101 -0.00156 -0.00257 1.88502 A30 1.91660 -0.00058 -0.00023 0.00075 0.00051 1.91712 A31 1.90472 0.00027 -0.00009 -0.00209 -0.00218 1.90254 A32 1.89013 -0.00034 -0.00053 -0.00168 -0.00221 1.88792 A33 1.92005 0.00002 -0.00071 0.00181 0.00110 1.92115 A34 1.92759 0.00006 0.00079 -0.00167 -0.00088 1.92671 A35 1.92819 -0.00007 -0.00023 0.00024 0.00000 1.92819 A36 1.90021 -0.00002 0.00028 -0.00069 -0.00041 1.89980 A37 1.89533 0.00001 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2.10024 A56 2.09312 -0.00001 -0.00103 0.00249 0.00146 2.09457 A57 2.09216 0.00005 0.00042 -0.00089 -0.00047 2.09169 A58 2.09480 -0.00003 0.00065 -0.00165 -0.00100 2.09380 A59 2.09622 -0.00001 -0.00107 0.00254 0.00147 2.09770 A60 2.08980 0.00000 0.00078 -0.00191 -0.00112 2.08867 A61 2.09303 0.00000 -0.00104 0.00254 0.00149 2.09452 A62 2.10036 0.00000 0.00026 -0.00063 -0.00037 2.09999 A63 2.10572 0.00004 -0.00004 0.00021 0.00018 2.10590 A64 2.08333 0.00006 -0.00064 0.00181 0.00117 2.08450 A65 2.09412 -0.00011 0.00068 -0.00203 -0.00135 2.09277 A66 2.09852 0.00003 -0.00060 0.00162 0.00101 2.09953 A67 2.14001 -0.00032 0.00008 -0.00090 -0.00083 2.13918 A68 2.04408 0.00030 0.00050 -0.00047 0.00002 2.04410 A69 2.09391 -0.00018 -0.00003 -0.00049 -0.00052 2.09339 A70 2.08708 0.00008 -0.00049 0.00140 0.00092 2.08799 A71 2.10216 0.00010 0.00050 -0.00090 -0.00040 2.10176 A72 2.07148 -0.00011 0.00047 -0.00142 -0.00095 2.07053 A73 2.07587 0.00000 -0.00006 0.00011 0.00006 2.07593 A74 2.13583 0.00011 -0.00041 0.00130 0.00089 2.13672 A75 2.06386 -0.00006 0.00036 -0.00094 -0.00058 2.06328 A76 2.09897 0.00009 -0.00071 0.00199 0.00129 2.10026 A77 2.12035 -0.00003 0.00035 -0.00105 -0.00071 2.11965 A78 2.08108 -0.00007 -0.00004 -0.00002 -0.00007 2.08102 A79 2.12000 0.00000 0.00045 -0.00114 -0.00069 2.11931 A80 2.08210 0.00007 -0.00040 0.00116 0.00076 2.08286 A81 2.08490 -0.00017 0.00035 -0.00124 -0.00090 2.08400 A82 2.05062 0.00028 0.00002 0.00067 0.00069 2.05131 A83 2.14761 -0.00011 -0.00037 0.00061 0.00024 2.14784 A84 3.14204 -0.00015 -0.00090 -0.00367 -0.00457 3.13746 A85 3.14079 0.00018 0.00151 0.00335 0.00486 3.14565 D1 -0.00282 0.00011 0.00057 0.00405 0.00462 0.00179 D2 3.13410 -0.00013 -0.00172 -0.00272 -0.00444 3.12966 D3 0.00959 -0.00008 -0.00035 -0.00272 -0.00308 0.00652 D4 -3.10929 -0.00004 0.00063 -0.00354 -0.00292 -3.11220 D5 1.19357 0.00015 -0.01072 0.03396 0.02324 1.21681 D6 -0.92032 -0.00027 -0.01321 0.03467 0.02146 -0.89886 D7 -3.02152 0.00062 -0.01160 0.03599 0.02439 -2.99713 D8 0.00731 -0.00002 0.00032 -0.00162 -0.00130 0.00601 D9 3.07652 0.00006 -0.00015 0.00264 0.00249 3.07901 D10 -0.00876 -0.00002 -0.00062 0.00156 0.00094 -0.00781 D11 3.13690 0.00004 -0.00157 0.00548 0.00391 3.14081 D12 -3.06947 -0.00009 0.00005 -0.00349 -0.00343 -3.07290 D13 0.07618 -0.00003 -0.00090 0.00044 -0.00046 0.07573 D14 -1.61319 0.00022 -0.00194 0.01019 0.00825 -1.60495 D15 2.52882 -0.00015 -0.00224 0.00722 0.00498 2.53379 D16 0.48277 0.00004 -0.00269 0.00934 0.00664 0.48942 D17 1.43973 0.00033 -0.00257 0.01556 0.01299 1.45272 D18 -0.70145 -0.00003 -0.00287 0.01260 0.00972 -0.69172 D19 -2.74749 0.00015 -0.00333 0.01472 0.01139 -2.73610 D20 -0.00378 0.00004 0.00005 0.00124 0.00129 -0.00248 D21 3.13116 0.00001 -0.00006 0.00049 0.00042 3.13158 D22 -0.00123 -0.00005 -0.00040 -0.00036 -0.00075 -0.00199 D23 -3.13605 -0.00002 -0.00029 0.00041 0.00013 -3.13592 D24 0.00593 0.00004 0.00058 -0.00072 -0.00014 0.00579 D25 -3.13991 -0.00003 0.00159 -0.00484 -0.00325 3.14002 D26 -0.00480 -0.00012 -0.00063 -0.00418 -0.00480 -0.00960 D27 3.14152 0.00013 0.00171 0.00266 0.00436 -3.13730 D28 0.01263 0.00006 0.00035 0.00203 0.00237 0.01501 D29 -3.14039 0.00006 -0.00022 0.00322 0.00300 -3.13739 D30 0.94685 -0.00067 -0.01610 0.00151 -0.01459 0.93226 D31 3.06601 0.00040 -0.01326 0.00303 -0.01023 3.05577 D32 -1.09795 -0.00043 -0.01451 0.00030 -0.01421 -1.11216 D33 3.07665 -0.00051 -0.01499 0.00155 -0.01344 3.06321 D34 -1.08738 0.00056 -0.01214 0.00306 -0.00909 -1.09647 D35 1.03185 -0.00027 -0.01340 0.00033 -0.01307 1.01878 D36 -1.11228 -0.00049 -0.01458 0.00084 -0.01374 -1.12602 D37 1.00687 0.00057 -0.01173 0.00235 -0.00938 0.99749 D38 3.12610 -0.00026 -0.01299 -0.00038 -0.01336 3.11274 D39 -1.02921 0.00017 0.00347 0.00954 0.01301 -1.01620 D40 1.10003 0.00022 0.00444 0.01351 0.01795 1.11798 D41 -3.12060 0.00034 0.00436 0.01235 0.01670 -3.10389 D42 3.13920 0.00007 0.00106 0.01069 0.01175 -3.13224 D43 -1.01474 0.00011 0.00203 0.01466 0.01669 -0.99805 D44 1.04782 0.00023 0.00195 0.01350 0.01544 1.06326 D45 1.03452 -0.00024 0.00175 0.01051 0.01225 1.04677 D46 -3.11942 -0.00019 0.00271 0.01448 0.01719 -3.10223 D47 -1.05687 -0.00007 0.00263 0.01331 0.01594 -1.04092 D48 -0.02699 0.00009 -0.00599 -0.02149 -0.02748 -0.05447 D49 -3.13094 -0.00006 -0.00510 -0.02976 -0.03485 3.11739 D50 2.04828 -0.00027 -0.00616 -0.02197 -0.02813 2.02015 D51 -1.05567 -0.00042 -0.00527 -0.03024 -0.03551 -1.09117 D52 -2.12451 -0.00042 -0.00612 -0.02364 -0.02976 -2.15427 D53 1.05473 -0.00056 -0.00523 -0.03190 -0.03713 1.01760 D54 1.00100 0.00060 -0.00082 0.00730 0.00648 1.00747 D55 3.09904 0.00062 -0.00042 0.00653 0.00611 3.10516 D56 -1.09136 0.00062 0.00032 0.00468 0.00500 -1.08637 D57 -1.13162 -0.00062 -0.00311 0.00196 -0.00115 -1.13277 D58 0.96643 -0.00060 -0.00271 0.00119 -0.00151 0.96491 D59 3.05921 -0.00060 -0.00197 -0.00067 -0.00263 3.05657 D60 3.08218 -0.00002 -0.00227 0.00481 0.00254 3.08472 D61 -1.10295 0.00000 -0.00187 0.00404 0.00218 -1.10078 D62 0.98983 -0.00001 -0.00112 0.00218 0.00106 0.99088 D63 2.37622 0.00000 -0.00548 0.00967 0.00419 2.38040 D64 -0.77051 -0.00027 -0.00801 0.00223 -0.00579 -0.77630 D65 -1.76314 0.00018 -0.00454 0.01385 0.00931 -1.75383 D66 1.37332 -0.00009 -0.00707 0.00641 -0.00067 1.37265 D67 0.31522 -0.00003 -0.00511 0.01075 0.00565 0.32087 D68 -2.83150 -0.00030 -0.00764 0.00331 -0.00433 -2.83583 D69 -0.01449 0.00003 0.00009 0.00105 0.00113 -0.01335 D70 3.13951 0.00003 0.00070 -0.00025 0.00045 3.13997 D71 3.10222 -0.00001 -0.00097 0.00189 0.00093 3.10314 D72 -0.02697 -0.00001 -0.00035 0.00060 0.00025 -0.02672 D73 2.82438 0.00001 -0.00045 0.00169 0.00124 2.82562 D74 -0.31661 0.00001 -0.00079 0.00265 0.00186 -0.31474 D75 -0.33017 0.00001 -0.00109 0.00304 0.00195 -0.32822 D76 2.81202 0.00001 -0.00143 0.00400 0.00257 2.81460 D77 3.12878 0.00002 -0.00052 0.00181 0.00129 3.13007 D78 -0.03324 0.00002 -0.00131 0.00365 0.00234 -0.03091 D79 -0.01341 0.00001 -0.00018 0.00085 0.00067 -0.01274 D80 3.10775 0.00001 -0.00097 0.00269 0.00172 3.10947 D81 -3.13253 -0.00002 0.00060 -0.00197 -0.00137 -3.13389 D82 0.00389 -0.00002 0.00080 -0.00258 -0.00178 0.00210 D83 0.00966 -0.00001 0.00027 -0.00102 -0.00075 0.00890 D84 -3.13711 -0.00002 0.00046 -0.00164 -0.00117 -3.13829 D85 0.00756 0.00000 -0.00010 0.00016 0.00006 0.00762 D86 3.13905 -0.00001 -0.00031 0.00050 0.00018 3.13923 D87 -3.11385 0.00000 0.00070 -0.00169 -0.00099 -3.11483 D88 0.01764 -0.00001 0.00048 -0.00135 -0.00087 0.01677 D89 3.14041 -0.00002 0.00027 -0.00125 -0.00098 3.13943 D90 0.00216 -0.00001 0.00029 -0.00101 -0.00072 0.00144 D91 0.00888 -0.00001 0.00048 -0.00157 -0.00109 0.00779 D92 -3.12937 0.00000 0.00050 -0.00133 -0.00083 -3.13020 D93 3.13908 0.00002 -0.00018 0.00108 0.00090 3.13998 D94 0.00006 0.00001 -0.00049 0.00162 0.00113 0.00119 D95 -0.00586 0.00001 -0.00020 0.00084 0.00064 -0.00522 D96 3.13830 0.00000 -0.00051 0.00138 0.00087 3.13917 D97 -0.00012 0.00000 -0.00008 0.00018 0.00010 -0.00002 D98 -3.13651 0.00000 -0.00027 0.00078 0.00051 -3.13599 D99 3.13889 0.00001 0.00023 -0.00035 -0.00013 3.13876 D100 0.00251 0.00001 0.00003 0.00025 0.00029 0.00279 D101 -3.10585 0.00000 0.00077 -0.00313 -0.00236 -3.10821 D102 0.02615 -0.00006 -0.00076 -0.00129 -0.00205 0.02410 D103 0.00012 0.00012 -0.00008 0.00468 0.00460 0.00472 D104 3.13212 0.00006 -0.00161 0.00652 0.00491 3.13703 D105 -0.02661 -0.00009 -0.00105 0.00119 0.00014 -0.02648 D106 3.10305 0.00004 -0.00078 0.00398 0.00320 3.10625 D107 -3.13166 -0.00023 -0.00017 -0.00687 -0.00704 -3.13870 D108 -0.00200 -0.00010 0.00011 -0.00409 -0.00398 -0.00598 D109 3.14086 -0.00005 0.00025 -0.00222 -0.00197 3.13889 D110 0.00185 -0.00006 0.00002 -0.00230 -0.00228 -0.00042 D111 0.00894 0.00002 0.00180 -0.00408 -0.00228 0.00665 D112 -3.13006 0.00000 0.00157 -0.00416 -0.00259 -3.13266 D113 -3.14094 -0.00004 -0.00022 -0.00107 -0.00129 3.14096 D114 -0.00091 0.00000 -0.00039 0.00101 0.00062 -0.00030 D115 -0.00195 -0.00003 0.00001 -0.00100 -0.00098 -0.00293 D116 3.13808 0.00002 -0.00016 0.00109 0.00093 3.13901 D117 0.00008 0.00005 0.00001 0.00169 0.00170 0.00178 D118 3.14111 0.00007 0.00011 0.00217 0.00228 -3.13979 D119 -3.13992 0.00000 0.00019 -0.00043 -0.00024 -3.14016 D120 0.00111 0.00002 0.00029 0.00006 0.00035 0.00145 D121 3.13180 0.00014 0.00020 0.00362 0.00382 3.13562 D122 0.00192 0.00001 -0.00007 0.00090 0.00083 0.00274 D123 -0.00924 0.00012 0.00010 0.00315 0.00325 -0.00599 D124 -3.13912 -0.00001 -0.00017 0.00043 0.00025 -3.13887 Item Value Threshold Converged? Maximum Force 0.001447 0.000002 NO RMS Force 0.000319 0.000001 NO Maximum Displacement 0.156213 0.000006 NO RMS Displacement 0.031459 0.000004 NO Predicted change in Energy=-8.602649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994357 7.898098 6.645896 2 9 0 -2.051824 10.766324 2.852305 3 9 0 2.377609 9.578947 -0.035670 4 8 0 1.081558 8.372309 4.414450 5 7 0 1.146002 11.123030 5.099116 6 7 0 2.163102 10.843642 5.945700 7 7 0 2.764703 12.469647 4.495283 8 7 0 -0.504150 7.356455 6.479581 9 7 0 3.770683 4.337665 12.026327 10 6 0 3.105845 11.675647 5.544964 11 6 0 1.526569 12.087773 4.242051 12 6 0 -0.084232 10.363862 5.145146 13 6 0 -0.057797 9.153221 4.170921 14 6 0 -1.356313 8.299779 4.352412 15 6 0 -1.360453 7.084619 3.413977 16 6 0 -1.490075 7.842528 5.781841 17 6 0 -2.214044 7.224099 8.020815 18 6 0 -0.891268 7.008645 7.757427 19 6 0 2.986524 4.793821 11.304105 20 6 0 0.107506 6.445497 8.684978 21 6 0 -0.118057 6.426950 10.066658 22 6 0 0.820359 5.883402 10.928928 23 6 0 2.010072 5.355661 10.414102 24 6 0 2.251500 5.378284 9.036303 25 6 0 1.303809 5.920407 8.182465 26 6 0 0.047330 9.662115 2.735692 27 6 0 1.173902 9.372689 1.967874 28 6 0 1.279559 9.871506 0.679512 29 6 0 0.296501 10.661270 0.105761 30 6 0 -0.834385 10.954191 0.859426 31 6 0 -0.937847 10.453481 2.145787 32 1 0 4.070598 11.716380 6.030219 33 1 0 0.876818 12.475297 3.470627 34 1 0 0.948707 7.943102 5.276946 35 1 0 -2.213374 8.934643 4.116218 36 1 0 -2.765819 7.007675 8.923350 37 1 0 -1.025021 6.855634 10.478798 38 1 0 0.640933 5.873950 11.997886 39 1 0 3.174957 4.970755 8.640953 40 1 0 1.484597 5.935168 7.114182 41 1 0 1.965123 8.765748 2.386804 42 1 0 0.415247 11.035317 -0.903878 43 1 0 -1.635625 11.565434 0.461650 44 1 0 -0.921927 11.022979 4.915250 45 1 0 -0.188744 10.010897 6.171412 46 1 0 -0.478473 6.467349 3.596245 47 1 0 -2.254929 6.479515 3.578685 48 1 0 -1.350759 7.407601 2.370477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848343 0.000000 3 F 8.736509 5.419423 0.000000 4 O 4.670900 4.241425 4.789498 0.000000 5 N 5.471315 3.924474 5.501552 2.835380 0.000000 6 N 5.980458 5.228831 6.117373 3.101926 1.352499 7 N 7.661003 5.366528 5.388461 4.430314 2.190476 8 N 2.553853 5.213409 7.462741 2.794851 4.337714 9 N 9.348341 12.625052 13.225107 9.024988 10.045714 10 C 7.259090 5.888873 6.005826 4.035819 2.084502 11 C 6.615937 4.059867 5.031637 3.745989 1.345408 12 C 4.098911 3.048035 5.789440 2.420592 1.446350 13 C 4.040324 2.883920 4.879330 1.402590 2.488137 14 C 2.846858 2.969496 5.902009 2.439739 3.845763 15 C 3.711697 3.787931 5.665231 2.936411 5.042894 16 C 1.735668 4.176880 7.198442 2.960358 4.263415 17 C 1.718594 6.267948 9.567420 5.018490 5.918437 18 C 2.539608 6.287071 8.833140 4.114257 5.305209 19 C 8.191848 11.510372 12.323096 7.993861 9.052529 20 C 3.986158 7.573133 9.540523 4.785268 5.984663 21 C 4.705209 8.638085 10.872923 6.096798 6.951797 22 C 6.079097 9.865304 11.674951 6.978632 7.845154 23 C 6.760745 10.146677 11.276922 6.779242 7.890389 24 C 6.291465 9.262366 9.998108 5.629785 7.051643 25 C 4.974589 7.946936 9.059564 4.501017 6.049729 26 C 5.258641 2.374726 3.621818 2.356153 2.987830 27 C 6.436823 3.623499 2.346410 2.644811 3.587360 28 C 7.599897 4.076744 1.342680 4.029462 4.595330 29 C 7.825486 3.615131 2.349986 4.941706 5.086106 30 C 6.891184 2.342865 3.606854 4.793240 4.682458 31 C 5.568680 1.355722 4.063966 3.681862 3.675986 32 H 8.054311 6.963175 6.650552 4.767376 3.126064 33 H 6.783737 3.446717 4.789084 4.215119 2.133791 34 H 4.174183 4.780445 5.739481 0.972506 3.191001 35 H 2.843173 2.231285 6.223378 3.355851 4.128018 36 H 2.455988 7.175989 10.645672 6.082328 6.845674 37 H 4.433526 8.631988 11.381931 6.596536 7.201735 38 H 6.779108 10.715779 12.710213 7.996527 8.683372 39 H 7.114072 9.716806 9.856723 5.815171 7.383207 40 H 4.912577 7.349146 8.074340 3.659323 5.575755 41 H 6.594628 4.511636 2.588401 2.246515 3.685699 42 H 8.858139 4.501967 2.593389 5.984998 6.047945 43 H 7.317132 2.554805 4.505497 5.762271 5.425796 44 H 4.129768 2.366070 6.122400 3.360179 2.078496 45 H 3.544083 3.880491 6.730573 2.717637 2.041618 46 H 4.204412 4.637895 5.570463 2.594615 5.154891 47 H 3.459323 4.352655 6.643075 3.925979 5.953173 48 H 4.606649 3.464775 4.940143 3.320340 5.242490 6 7 8 9 10 6 N 0.000000 7 N 2.260426 0.000000 8 N 4.422638 6.384948 0.000000 9 N 9.049093 11.129140 7.625857 0.000000 10 C 1.319692 1.359648 5.706224 9.813055 0.000000 11 C 2.203510 1.320200 5.613887 11.211386 2.088430 12 C 2.433430 3.601817 3.316857 9.926030 3.472351 13 C 3.307530 4.366967 2.959308 9.977687 4.273085 14 C 4.625590 5.864383 2.478081 10.043575 5.720972 15 C 5.740672 6.869109 3.194539 10.394561 6.750294 16 C 4.730669 6.416276 1.301981 8.885564 5.989273 17 C 6.047032 8.045686 2.305788 7.758388 7.365279 18 C 5.226732 7.336910 1.379755 6.862319 6.530912 19 C 8.123476 10.262922 6.482896 1.159564 8.974490 20 C 5.574298 7.804142 2.463280 5.387618 6.797367 21 C 6.457023 8.710035 3.725610 4.829877 7.641209 22 C 7.158177 9.410148 4.870411 3.506850 8.231684 23 C 7.078698 9.284971 5.079858 2.595252 8.053040 24 C 6.279314 8.436331 4.247776 3.511559 7.250941 25 C 5.475376 7.656505 2.868931 4.833820 6.582289 26 C 4.022020 4.285150 4.431354 11.337064 4.615282 27 C 4.354919 4.302277 5.218865 11.544142 4.672429 28 C 5.427563 4.849340 6.568706 12.867762 5.501170 29 C 6.133706 5.350715 7.224155 13.934052 6.205345 30 C 5.904856 5.335681 6.681234 13.772608 6.164428 31 C 4.920106 4.826379 5.344289 12.537884 5.422134 32 H 2.099371 2.151465 6.335550 9.512554 1.080685 33 H 3.231534 2.148036 6.096181 12.157118 3.148154 34 H 3.214827 4.939478 1.975166 8.155787 4.319371 35 H 5.113200 6.117286 3.316264 10.932107 6.152114 36 H 6.919198 8.945814 3.347955 7.712540 8.226779 37 H 6.827687 9.037788 4.063972 5.633275 8.039857 38 H 7.977706 10.212868 5.827584 3.486591 9.020847 39 H 6.540569 8.578360 4.888653 3.495204 7.385493 40 H 5.091054 7.155188 2.525449 5.648661 6.167981 41 H 4.125843 4.336344 4.983396 10.760500 4.443280 42 H 7.071666 6.060378 8.300288 14.943483 7.016901 43 H 6.710150 6.037440 7.430426 14.670057 6.952249 44 H 3.257513 3.982519 4.008125 10.829655 4.128614 45 H 2.505112 4.192578 2.690820 9.063259 3.744081 46 H 5.625815 6.881427 3.017415 9.677663 6.615981 47 H 6.645852 7.868833 3.499921 10.595196 7.720358 48 H 6.077484 6.861205 4.195724 11.352935 6.939373 11 12 13 14 15 11 C 0.000000 12 C 2.526288 0.000000 13 C 3.335698 1.554177 0.000000 14 C 4.761523 2.550894 1.564431 0.000000 15 C 5.835423 3.921623 2.559099 1.535347 0.000000 16 C 5.430764 2.956163 2.522775 1.506731 2.489581 17 C 7.206009 4.760639 4.815869 3.917904 4.687327 18 C 6.633351 4.328140 4.261091 3.671161 4.369378 19 C 10.256989 8.853681 8.896885 8.915044 9.295057 20 C 7.320426 5.284010 5.266479 4.934801 5.508797 21 C 8.287084 6.302515 6.495837 6.139493 6.799577 22 C 9.149168 7.371902 7.558672 7.336712 7.916651 23 C 9.146001 7.565057 7.594396 7.532892 7.959365 24 C 8.278142 6.741865 6.576849 6.594717 6.896981 25 C 7.322083 5.558440 5.328934 5.235166 5.584995 26 C 3.215756 2.513012 1.526404 2.537707 3.014201 27 C 3.559205 3.558143 2.533509 3.638564 3.708023 28 C 4.202921 4.695129 3.807151 4.786266 4.713141 29 C 4.544984 5.062491 4.350319 5.132493 5.146088 30 C 4.277998 4.390742 3.848712 4.418061 4.666483 31 C 3.624718 3.119751 2.562486 3.111710 3.624380 32 H 3.131703 4.458169 5.202925 6.628693 7.602253 33 H 1.080484 2.861082 3.521379 4.816573 5.836780 34 H 4.310827 2.635225 1.923728 2.509004 3.088668 35 H 4.893388 2.763079 2.167321 1.092425 2.154810 36 H 8.133053 5.720990 5.875570 4.954766 5.686314 37 H 8.531290 6.452952 6.782605 6.303008 7.076486 38 H 9.977421 8.224671 8.514882 8.266009 8.896897 39 H 8.527571 7.206149 6.922781 7.071520 7.235997 40 H 6.790099 5.094277 4.625757 4.614058 4.806981 41 H 3.830160 3.789760 2.724962 3.887503 3.865324 42 H 5.368732 6.106638 5.433199 6.184673 6.115962 43 H 4.956182 5.077966 4.697554 5.087293 5.373049 44 H 2.753564 1.090422 2.190147 2.814481 4.237548 45 H 3.313329 1.090287 2.180531 2.756792 4.188013 46 H 6.002202 4.211571 2.778691 2.167992 1.091848 47 H 6.796495 4.717401 3.510958 2.172446 1.092413 48 H 5.803949 4.247630 2.821443 2.173495 1.092385 16 17 18 19 20 16 C 0.000000 17 C 2.433021 0.000000 18 C 2.226403 1.365844 0.000000 19 C 7.734982 6.613028 5.702774 0.000000 20 C 3.596132 2.537110 1.474800 4.228073 0.000000 21 C 4.716561 3.035470 2.503752 3.719786 1.400094 22 C 5.972335 4.411597 3.775481 2.453612 2.420624 23 C 6.316121 5.202119 4.267090 1.435697 2.792377 24 C 5.537455 4.937543 3.764385 2.454543 2.420555 25 C 4.154917 3.755134 2.486620 3.720935 1.399778 26 C 3.866980 6.244218 5.756708 10.283815 6.763450 27 C 4.897398 7.261729 6.585784 10.555417 7.404400 28 C 6.149910 8.550366 7.937591 11.898680 8.786281 29 C 6.584455 8.986939 8.561569 12.925405 9.560933 30 C 5.860251 8.191614 7.946885 12.713804 9.080460 31 C 4.510312 6.824481 6.584798 11.458936 7.740654 32 H 6.781556 7.977454 7.054511 8.769886 7.108871 33 H 5.692666 7.604783 7.168478 11.172256 8.008732 34 H 2.492527 4.248385 3.226686 7.099106 3.816428 35 H 2.119004 4.262844 4.326180 9.790355 5.697008 36 H 3.491931 1.079752 2.207560 6.607465 2.937492 37 H 4.821995 2.755217 2.728949 4.585269 2.160699 38 H 6.859716 5.078473 4.649373 2.673912 3.403905 39 H 6.179331 5.873964 4.633335 2.675666 3.403830 40 H 3.776484 4.020357 2.685303 4.594988 2.150399 41 H 4.931227 7.182214 6.331664 9.815178 6.964288 42 H 7.650032 10.054288 9.640502 13.950003 10.635193 43 H 6.495048 8.736289 8.634047 13.593301 9.842530 44 H 3.345002 5.074011 4.918718 9.741451 6.018632 45 H 2.558721 3.910036 3.467348 7.977766 4.372398 46 H 2.773317 4.812660 4.216495 8.614987 5.122407 47 H 2.701241 4.504287 4.427351 9.486649 5.626410 48 H 3.441799 5.718851 5.421211 10.269060 6.551726 21 22 23 24 25 21 C 0.000000 22 C 1.385489 0.000000 23 C 2.407761 1.399634 0.000000 24 C 2.788572 2.425972 1.398974 0.000000 25 C 2.414222 2.788934 2.407893 1.386022 0.000000 26 C 8.014781 9.055681 9.019750 7.931411 6.726548 27 C 8.714175 9.622921 9.390126 8.190188 7.110293 28 C 10.096376 11.007560 10.755871 9.537803 8.479745 29 C 10.831473 11.842441 11.719544 10.558719 9.419321 30 C 10.285045 11.394997 11.433561 10.367003 9.139899 31 C 8.923296 10.055868 10.151011 9.132841 7.874977 32 H 7.862298 8.281608 7.995182 7.246870 6.773521 33 H 9.004438 9.954021 10.009263 9.123273 8.083955 34 H 5.135956 6.016954 5.849079 4.733744 3.558010 35 H 6.788712 8.057706 8.385103 7.535916 6.163648 36 H 2.941945 4.259931 5.268836 5.276473 4.277024 37 H 1.084534 2.133842 3.386133 3.872848 3.401653 38 H 2.147444 1.083953 2.156742 3.407431 3.872854 39 H 3.872606 3.407622 2.156192 1.084045 2.147847 40 H 3.395212 3.872491 3.391375 2.143085 1.083574 41 H 8.293960 9.087700 8.721710 7.468116 6.490222 42 H 11.911093 12.912074 12.763175 11.583655 10.464869 43 H 10.998328 12.160644 12.284287 11.265667 10.005878 44 H 6.950302 8.100317 8.423330 7.675696 6.454831 45 H 5.293640 6.378752 6.671315 5.968543 4.796265 46 H 6.480569 7.469686 7.342471 6.183288 4.950666 47 H 6.831016 7.989920 8.134876 7.162835 5.845683 48 H 7.855727 8.960136 8.955756 7.843956 6.560312 26 27 28 29 30 26 C 0.000000 27 C 1.393727 0.000000 28 C 2.406265 1.385590 0.000000 29 C 2.824347 2.428526 1.385395 0.000000 30 C 2.442797 2.786219 2.381876 1.390222 0.000000 31 C 1.394569 2.378918 2.721314 2.393429 1.384247 32 H 5.591118 5.512385 6.310589 7.103258 7.167768 33 H 3.023603 3.460159 3.838262 3.866495 3.472801 34 H 3.197727 3.611702 4.996459 5.878347 5.635650 35 H 2.746971 4.034960 4.988912 5.036316 4.072699 36 H 7.297052 8.336266 9.619120 10.023794 9.183262 37 H 8.305538 9.143668 10.508691 11.127857 10.457860 38 H 10.024510 10.636088 12.020561 12.824185 12.330884 39 H 8.164742 8.240827 9.539101 10.654435 10.603230 40 H 5.926807 6.196577 7.545977 8.536133 8.348068 41 H 2.145490 1.081624 2.146520 3.403008 3.867740 42 H 3.907367 3.403946 2.146769 1.083228 2.162730 43 H 3.409726 3.869145 3.378632 2.162702 1.083434 44 H 2.746249 3.975297 4.910592 4.974595 4.057352 45 H 3.461437 4.464733 5.686502 6.119687 5.433585 46 H 3.350156 3.717921 4.815215 5.511174 5.267694 47 H 4.017458 4.766764 5.692399 6.004837 5.425406 48 H 2.677847 3.224526 3.981050 4.292873 3.889500 31 32 33 34 35 31 C 0.000000 32 H 6.462836 0.000000 33 H 3.022573 4.162655 0.000000 34 H 4.434551 4.954922 4.879421 0.000000 35 H 2.795789 7.133706 4.743660 3.511296 0.000000 36 H 7.819873 8.790831 8.537909 5.288571 5.208351 37 H 9.076958 8.329588 9.182161 5.668991 6.798300 38 H 10.978547 9.028268 10.786453 7.038974 8.923878 39 H 9.442596 7.288454 9.398503 5.010746 8.075874 40 H 7.139211 6.425324 7.511203 2.773880 5.626689 41 H 3.366566 5.139429 4.014951 3.172187 4.525399 42 H 3.386717 7.868109 4.628486 6.931736 6.043496 43 H 2.135334 7.974505 4.024197 6.556458 4.539904 44 H 2.827456 5.162293 2.726105 3.621566 2.582138 45 H 4.118578 4.590272 3.808271 2.523815 3.079167 46 H 4.266626 7.360068 6.160197 2.653195 3.060685 47 H 4.424964 8.570126 6.765273 3.910174 2.513627 48 H 3.081942 7.832650 5.643932 3.744579 2.474586 36 37 38 39 40 36 H 0.000000 37 H 2.339426 0.000000 38 H 4.726951 2.459011 0.000000 39 H 6.286622 4.956840 4.301864 0.000000 40 H 4.742299 4.297218 4.956418 2.473548 0.000000 41 H 8.258272 8.835715 10.123679 7.414853 5.530930 42 H 11.086726 12.211038 13.897703 11.640392 9.562652 43 H 9.677338 11.085951 13.063708 11.555626 9.256990 44 H 5.965524 6.952011 8.894873 8.203337 6.042556 45 H 4.820148 5.404500 7.193782 6.543405 4.505603 46 H 5.822538 6.915129 8.496632 6.405968 4.063587 47 H 5.394942 7.018953 8.923882 7.575393 5.174950 48 H 6.715838 8.133613 9.950173 8.107972 5.719270 41 42 43 44 45 41 H 0.000000 42 H 4.287383 0.000000 43 H 4.950742 2.520270 0.000000 44 H 4.452324 5.970799 4.542926 0.000000 45 H 4.529105 7.174536 6.091915 1.771950 0.000000 46 H 3.566026 6.474270 6.095503 4.763422 4.390007 47 H 4.945328 6.926654 5.997167 4.919997 4.843760 48 H 3.583281 5.196200 4.583922 4.441929 4.751267 46 47 48 46 H 0.000000 47 H 1.776584 0.000000 48 H 1.774110 1.771619 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337092 0.0731571 0.0652926 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8429592679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.8005166207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.015389 0.002786 -0.004512 Rot= 1.000000 -0.000098 0.000281 -0.000326 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3656 732. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2448 96. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98705968 A.U. after 10 cycles NFock= 10 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 -0.000022491 0.000314261 -0.000140496 2 9 0.000052104 0.000724491 0.000074645 3 9 -0.000321814 0.000066847 0.000147100 4 8 -0.000413019 -0.000137576 0.000341561 5 7 0.000595153 -0.000247042 0.000567645 6 7 -0.000294169 -0.000940307 0.000653880 7 7 -0.000327129 0.000365676 -0.000492317 8 7 -0.000037157 -0.000069633 -0.000314233 9 7 -0.000111416 0.000163724 -0.000275639 10 6 -0.001603523 0.000096538 -0.000858233 11 6 0.000968305 0.000393507 0.000244936 12 6 0.000849251 0.000073892 -0.000155093 13 6 -0.000336766 -0.000118618 -0.000043113 14 6 0.000001102 0.000009822 0.000398973 15 6 0.000061457 -0.000025033 0.000123593 16 6 -0.000224653 -0.000405786 -0.000026482 17 6 0.000028284 -0.000049486 -0.000185134 18 6 0.000377581 -0.000097221 -0.000014348 19 6 0.000186641 -0.000322536 0.000569194 20 6 0.000193173 -0.000037633 0.000006408 21 6 0.000197844 -0.000157424 -0.000427910 22 6 0.000252744 -0.000079061 -0.000372019 23 6 0.000084460 0.000050775 -0.000048663 24 6 -0.000377704 0.000116066 0.000331739 25 6 -0.000375462 0.000154966 0.000145570 26 6 -0.000134880 -0.000514065 -0.000147324 27 6 0.000040067 0.000118952 0.000197321 28 6 0.000258832 0.000027208 -0.000100397 29 6 0.000132983 -0.000125271 -0.000057365 30 6 -0.000024641 -0.000051805 0.000130685 31 6 0.000125807 0.000193887 -0.000013494 32 1 -0.000156263 -0.000034804 -0.000071662 33 1 0.000099467 0.000034931 -0.000188020 34 1 0.000251266 0.000405641 0.000097496 35 1 0.000179186 -0.000202593 0.000183048 36 1 0.000037373 -0.000010635 -0.000064250 37 1 -0.000066376 0.000078651 -0.000051827 38 1 0.000157328 -0.000061534 0.000012230 39 1 0.000004526 0.000008433 0.000141288 40 1 -0.000096597 0.000066949 0.000001243 41 1 0.000020629 -0.000014535 0.000112051 42 1 0.000047483 -0.000023176 0.000041785 43 1 -0.000047064 -0.000001977 0.000035713 44 1 -0.000289283 0.000302951 -0.000473158 45 1 0.000105797 0.000028723 0.000041454 46 1 -0.000048035 0.000019311 -0.000102406 47 1 -0.000093950 -0.000101751 -0.000008152 48 1 0.000093549 0.000013303 0.000032174 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603523 RMS 0.000298252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001308256 RMS 0.000299774 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= 1.95D-05 DEPred=-8.60D-05 R=-2.26D-01 Trust test=-2.26D-01 RLast= 1.14D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00230 0.00267 0.00299 0.00610 0.00748 Eigenvalues --- 0.01051 0.01104 0.01242 0.01407 0.01543 Eigenvalues --- 0.01610 0.01679 0.01706 0.01737 0.01797 Eigenvalues --- 0.02027 0.02100 0.02108 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02198 0.02206 0.02216 Eigenvalues --- 0.02220 0.02225 0.02242 0.02251 0.02259 Eigenvalues --- 0.02262 0.02272 0.02277 0.02373 0.02457 Eigenvalues --- 0.02510 0.02541 0.02606 0.04179 0.04531 Eigenvalues --- 0.04741 0.05359 0.05401 0.05575 0.05611 Eigenvalues --- 0.05803 0.06385 0.07367 0.09473 0.12577 Eigenvalues --- 0.15011 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16046 0.16769 Eigenvalues --- 0.17331 0.17649 0.19380 0.21948 0.22109 Eigenvalues --- 0.22401 0.22725 0.23322 0.23512 0.23714 Eigenvalues --- 0.23757 0.24467 0.24653 0.24867 0.24972 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.26107 0.27087 0.28297 0.28805 0.28952 Eigenvalues --- 0.30712 0.31494 0.32935 0.33558 0.34501 Eigenvalues --- 0.34539 0.34616 0.34630 0.34853 0.34892 Eigenvalues --- 0.35215 0.35404 0.35503 0.35507 0.35555 Eigenvalues --- 0.35569 0.35614 0.35802 0.35902 0.36022 Eigenvalues --- 0.36101 0.38637 0.40149 0.41960 0.42591 Eigenvalues --- 0.43158 0.43287 0.44593 0.45835 0.46247 Eigenvalues --- 0.46777 0.46813 0.46961 0.47144 0.47524 Eigenvalues --- 0.47930 0.48140 0.48320 0.49701 0.51909 Eigenvalues --- 0.52236 0.53624 0.54015 0.56077 0.59589 Eigenvalues --- 0.62672 0.64403 1.28288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.16311863D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42036 0.49044 0.08920 Iteration 1 RMS(Cart)= 0.05306886 RMS(Int)= 0.00029299 Iteration 2 RMS(Cart)= 0.00081927 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27994 -0.00027 0.00082 -0.00181 -0.00100 3.27894 R2 3.24767 0.00020 0.00035 -0.00042 -0.00008 3.24759 R3 2.56194 0.00016 0.00055 -0.00091 -0.00036 2.56158 R4 2.53730 -0.00036 -0.00163 0.00281 0.00118 2.53848 R5 2.65051 -0.00020 -0.00136 0.00236 0.00101 2.65152 R6 1.83777 -0.00013 -0.00113 0.00205 0.00092 1.83869 R7 2.55585 -0.00088 -0.00025 -0.00007 -0.00032 2.55553 R8 2.54245 0.00054 0.00106 -0.00161 -0.00055 2.54191 R9 2.73321 -0.00078 -0.00182 0.00275 0.00092 2.73413 R10 2.49386 -0.00002 -0.00012 0.00021 0.00009 2.49395 R11 2.56936 -0.00005 -0.00011 0.00015 0.00004 2.56941 R12 2.49482 -0.00131 -0.00134 0.00175 0.00041 2.49523 R13 2.46039 -0.00013 -0.00057 0.00100 0.00044 2.46082 R14 2.60736 -0.00029 -0.00032 0.00040 0.00008 2.60744 R15 2.19126 -0.00031 -0.00021 0.00031 0.00010 2.19136 R16 2.04220 -0.00017 -0.00011 0.00004 -0.00007 2.04213 R17 2.04182 0.00009 0.00021 -0.00032 -0.00011 2.04171 R18 2.93697 -0.00040 -0.00034 0.00020 -0.00015 2.93682 R19 2.06060 0.00051 0.00048 -0.00043 0.00006 2.06066 R20 2.06034 0.00002 0.00036 -0.00066 -0.00030 2.06004 R21 2.95635 -0.00001 -0.00063 0.00126 0.00063 2.95698 R22 2.88448 -0.00025 0.00042 -0.00113 -0.00071 2.88377 R23 2.90139 0.00005 -0.00005 0.00015 0.00010 2.90148 R24 2.84731 -0.00059 -0.00094 0.00122 0.00029 2.84760 R25 2.06438 -0.00030 0.00014 -0.00050 -0.00037 2.06402 R26 2.06329 -0.00007 -0.00010 0.00012 0.00002 2.06332 R27 2.06436 0.00013 0.00015 -0.00015 0.00000 2.06437 R28 2.06431 -0.00003 0.00000 -0.00003 -0.00003 2.06428 R29 2.58107 0.00016 0.00013 -0.00015 -0.00002 2.58105 R30 2.04044 -0.00007 -0.00005 0.00003 -0.00002 2.04041 R31 2.78697 0.00006 -0.00015 0.00035 0.00020 2.78716 R32 2.71307 0.00030 0.00030 -0.00031 -0.00001 2.71307 R33 2.64579 -0.00038 -0.00046 0.00056 0.00011 2.64590 R34 2.64520 -0.00053 -0.00050 0.00054 0.00004 2.64524 R35 2.61819 0.00019 -0.00007 0.00025 0.00019 2.61838 R36 2.04947 0.00007 0.00020 -0.00031 -0.00011 2.04936 R37 2.64492 -0.00046 -0.00032 0.00025 -0.00007 2.64486 R38 2.04837 -0.00001 0.00009 -0.00018 -0.00009 2.04828 R39 2.64368 -0.00032 -0.00028 0.00029 0.00001 2.64368 R40 2.61920 0.00022 -0.00003 0.00022 0.00019 2.61939 R41 2.04855 -0.00005 0.00006 -0.00017 -0.00010 2.04844 R42 2.04766 -0.00002 0.00005 -0.00011 -0.00006 2.04760 R43 2.63376 -0.00018 -0.00007 -0.00002 -0.00009 2.63368 R44 2.63535 0.00028 0.00012 -0.00003 0.00009 2.63544 R45 2.61839 -0.00012 0.00017 -0.00042 -0.00025 2.61814 R46 2.04397 0.00007 -0.00002 0.00011 0.00008 2.04406 R47 2.61802 -0.00017 0.00008 -0.00028 -0.00020 2.61782 R48 2.62714 0.00013 -0.00003 0.00015 0.00012 2.62726 R49 2.04700 -0.00004 0.00000 -0.00005 -0.00004 2.04696 R50 2.61585 -0.00009 -0.00013 0.00019 0.00006 2.61590 R51 2.04739 0.00002 0.00006 -0.00009 -0.00003 2.04736 A1 1.56300 -0.00037 -0.00065 0.00078 0.00013 1.56313 A2 1.86371 0.00006 0.00229 -0.00412 -0.00183 1.86188 A3 1.91150 0.00064 -0.00007 0.00104 0.00096 1.91246 A4 2.10749 -0.00026 -0.00106 0.00155 0.00048 2.10798 A5 2.26172 -0.00038 0.00096 -0.00225 -0.00129 2.26043 A6 1.78944 -0.00128 -0.00039 -0.00106 -0.00145 1.78799 A7 1.78695 -0.00077 0.00005 -0.00134 -0.00128 1.78567 A8 1.95840 0.00000 -0.00022 0.00045 0.00023 1.95863 A9 2.00795 0.00126 0.00040 0.00117 0.00157 2.00952 A10 2.12368 -0.00066 -0.00012 -0.00079 -0.00091 2.12277 A11 2.15153 -0.00061 -0.00028 -0.00038 -0.00066 2.15086 A12 1.92890 0.00014 -0.00001 0.00020 0.00020 1.92910 A13 2.14349 0.00008 -0.00015 0.00053 0.00038 2.14387 A14 2.21077 -0.00022 0.00016 -0.00075 -0.00059 2.21018 A15 1.95460 0.00009 -0.00072 0.00143 0.00070 1.95530 A16 1.90653 -0.00008 0.00095 -0.00251 -0.00156 1.90497 A17 1.85606 -0.00002 -0.00004 0.00033 0.00029 1.85636 A18 1.93025 -0.00024 -0.00158 0.00200 0.00042 1.93067 A19 1.91717 0.00012 0.00097 -0.00116 -0.00019 1.91698 A20 1.89705 0.00015 0.00052 -0.00021 0.00030 1.89735 A21 1.91631 0.00020 0.00077 -0.00151 -0.00074 1.91557 A22 1.92877 -0.00053 -0.00205 0.00327 0.00122 1.92999 A23 1.86809 0.00007 0.00003 -0.00062 -0.00059 1.86750 A24 1.91570 0.00045 0.00030 0.00071 0.00101 1.91671 A25 1.90802 -0.00084 -0.00110 0.00040 -0.00069 1.90733 A26 1.92636 0.00063 0.00204 -0.00232 -0.00028 1.92608 A27 1.94238 0.00019 -0.00065 0.00087 0.00023 1.94261 A28 1.92762 -0.00010 -0.00253 0.00435 0.00183 1.92944 A29 1.88502 -0.00001 0.00125 -0.00183 -0.00058 1.88444 A30 1.91712 -0.00038 -0.00035 -0.00074 -0.00109 1.91603 A31 1.90254 -0.00003 0.00124 -0.00227 -0.00102 1.90151 A32 1.88792 0.00034 0.00116 -0.00053 0.00062 1.88854 A33 1.92115 0.00009 -0.00081 0.00164 0.00084 1.92199 A34 1.92671 0.00007 0.00070 -0.00104 -0.00034 1.92637 A35 1.92819 -0.00007 -0.00006 -0.00011 -0.00017 1.92803 A36 1.89980 -0.00005 0.00031 -0.00055 -0.00024 1.89956 A37 1.89595 -0.00007 -0.00046 0.00056 0.00009 1.89604 A38 1.89132 0.00002 0.00033 -0.00052 -0.00019 1.89114 A39 1.98391 0.00038 0.00054 -0.00063 -0.00009 1.98382 A40 2.14065 0.00059 -0.00044 0.00151 0.00107 2.14172 A41 2.15854 -0.00097 -0.00006 -0.00101 -0.00107 2.15747 A42 1.92550 0.00026 0.00019 0.00005 0.00024 1.92574 A43 2.11216 -0.00012 0.00053 -0.00116 -0.00063 2.11153 A44 2.24526 -0.00014 -0.00072 0.00112 0.00040 2.24566 A45 1.99386 -0.00027 0.00014 -0.00067 -0.00053 1.99333 A46 2.08143 0.00015 -0.00015 0.00050 0.00035 2.08178 A47 2.20784 0.00012 0.00000 0.00018 0.00018 2.20802 A48 2.11369 0.00009 0.00042 -0.00065 -0.00023 2.11346 A49 2.09006 0.00013 -0.00006 0.00030 0.00024 2.09030 A50 2.07944 -0.00022 -0.00036 0.00036 -0.00001 2.07943 A51 2.10627 0.00014 0.00022 -0.00020 0.00001 2.10629 A52 2.09961 -0.00016 -0.00061 0.00085 0.00024 2.09985 A53 2.07714 0.00002 0.00038 -0.00063 -0.00024 2.07690 A54 2.08833 0.00017 0.00052 -0.00074 -0.00021 2.08811 A55 2.10024 0.00009 0.00056 -0.00080 -0.00024 2.10000 A56 2.09457 -0.00026 -0.00109 0.00154 0.00045 2.09503 A57 2.09169 0.00011 0.00037 -0.00053 -0.00015 2.09153 A58 2.09380 0.00027 0.00073 -0.00099 -0.00026 2.09354 A59 2.09770 -0.00039 -0.00111 0.00152 0.00041 2.09811 A60 2.08867 0.00026 0.00084 -0.00118 -0.00034 2.08834 A61 2.09452 -0.00026 -0.00111 0.00159 0.00048 2.09500 A62 2.09999 0.00000 0.00028 -0.00042 -0.00014 2.09984 A63 2.10590 0.00004 -0.00011 0.00025 0.00014 2.10604 A64 2.08450 -0.00014 -0.00083 0.00128 0.00045 2.08496 A65 2.09277 0.00010 0.00094 -0.00154 -0.00059 2.09218 A66 2.09953 -0.00093 -0.00073 0.00009 -0.00063 2.09890 A67 2.13918 0.00084 0.00050 0.00004 0.00054 2.13972 A68 2.04410 0.00008 0.00010 -0.00007 0.00003 2.04413 A69 2.09339 0.00006 0.00029 -0.00048 -0.00019 2.09321 A70 2.08799 -0.00012 -0.00065 0.00098 0.00033 2.08833 A71 2.10176 0.00006 0.00035 -0.00049 -0.00014 2.10163 A72 2.07053 0.00006 0.00066 -0.00113 -0.00047 2.07006 A73 2.07593 -0.00004 -0.00005 0.00005 0.00000 2.07593 A74 2.13672 -0.00002 -0.00061 0.00109 0.00047 2.13720 A75 2.06328 0.00002 0.00042 -0.00077 -0.00035 2.06294 A76 2.10026 -0.00006 -0.00091 0.00158 0.00067 2.10093 A77 2.11965 0.00004 0.00049 -0.00081 -0.00032 2.11932 A78 2.08102 0.00007 0.00003 0.00007 0.00010 2.08111 A79 2.11931 0.00002 0.00051 -0.00089 -0.00038 2.11893 A80 2.08286 -0.00009 -0.00054 0.00081 0.00028 2.08314 A81 2.08400 0.00050 0.00060 -0.00053 0.00007 2.08407 A82 2.05131 -0.00028 -0.00039 0.00037 -0.00003 2.05128 A83 2.14784 -0.00022 -0.00022 0.00016 -0.00006 2.14778 A84 3.13746 0.00025 0.00244 0.00011 0.00254 3.14001 A85 3.14565 -0.00013 -0.00246 0.00231 -0.00015 3.14550 D1 0.00179 -0.00007 -0.00254 0.00397 0.00143 0.00322 D2 3.12966 -0.00014 0.00217 -0.00681 -0.00465 3.12501 D3 0.00652 0.00006 0.00170 -0.00228 -0.00058 0.00593 D4 -3.11220 0.00003 0.00184 -0.00294 -0.00110 -3.11331 D5 1.21681 0.00013 -0.01600 0.02564 0.00964 1.22645 D6 -0.89886 -0.00022 -0.01556 0.02363 0.00807 -0.89079 D7 -2.99713 -0.00073 -0.01688 0.02495 0.00807 -2.98905 D8 0.00601 0.00006 0.00083 -0.00082 0.00001 0.00601 D9 3.07901 0.00004 -0.00148 0.00363 0.00215 3.08116 D10 -0.00781 -0.00006 -0.00069 0.00057 -0.00012 -0.00794 D11 3.14081 -0.00009 -0.00264 0.00389 0.00125 -3.14113 D12 -3.07290 -0.00005 0.00200 -0.00462 -0.00262 -3.07551 D13 0.07573 -0.00008 0.00005 -0.00130 -0.00124 0.07448 D14 -1.60495 -0.00017 -0.00524 0.00885 0.00361 -1.60134 D15 2.53379 0.00013 -0.00342 0.00711 0.00370 2.53749 D16 0.48942 0.00001 -0.00449 0.00846 0.00397 0.49339 D17 1.45272 -0.00015 -0.00814 0.01449 0.00635 1.45907 D18 -0.69172 0.00015 -0.00632 0.01275 0.00644 -0.68529 D19 -2.73610 0.00003 -0.00739 0.01410 0.00671 -2.72939 D20 -0.00248 -0.00005 -0.00074 0.00085 0.00011 -0.00237 D21 3.13158 0.00000 -0.00026 0.00050 0.00024 3.13183 D22 -0.00199 0.00001 0.00034 -0.00052 -0.00018 -0.00216 D23 -3.13592 -0.00003 -0.00014 -0.00017 -0.00031 -3.13623 D24 0.00579 0.00002 0.00022 -0.00005 0.00017 0.00596 D25 3.14002 0.00005 0.00226 -0.00352 -0.00126 3.13875 D26 -0.00960 0.00006 0.00264 -0.00449 -0.00185 -0.01146 D27 -3.13730 0.00011 -0.00213 0.00639 0.00426 -3.13304 D28 0.01501 -0.00001 -0.00129 0.00269 0.00140 0.01641 D29 -3.13739 -0.00003 -0.00179 0.00308 0.00129 -3.13610 D30 0.93226 0.00011 0.00465 -0.00595 -0.00130 0.93097 D31 3.05577 -0.00012 0.00280 -0.00240 0.00040 3.05617 D32 -1.11216 0.00041 0.00481 -0.00457 0.00024 -1.11192 D33 3.06321 -0.00009 0.00425 -0.00675 -0.00250 3.06070 D34 -1.09647 -0.00033 0.00240 -0.00321 -0.00081 -1.09728 D35 1.01878 0.00020 0.00441 -0.00537 -0.00097 1.01782 D36 -1.12602 0.00001 0.00452 -0.00650 -0.00198 -1.12800 D37 0.99749 -0.00022 0.00267 -0.00295 -0.00029 0.99720 D38 3.11274 0.00031 0.00468 -0.00512 -0.00044 3.11230 D39 -1.01620 -0.00016 -0.00672 -0.03350 -0.04022 -1.05642 D40 1.11798 -0.00059 -0.00936 -0.03081 -0.04017 1.07782 D41 -3.10389 -0.00024 -0.00865 -0.03007 -0.03873 3.14057 D42 -3.13224 -0.00037 -0.00656 -0.03419 -0.04075 3.11020 D43 -0.99805 -0.00080 -0.00920 -0.03151 -0.04070 -1.03875 D44 1.06326 -0.00044 -0.00849 -0.03077 -0.03926 1.02400 D45 1.04677 -0.00001 -0.00669 -0.03367 -0.04036 1.00641 D46 -3.10223 -0.00044 -0.00932 -0.03099 -0.04031 3.14064 D47 -1.04092 -0.00008 -0.00862 -0.03025 -0.03887 -1.07979 D48 -0.05447 0.00029 0.01451 0.00273 0.01724 -0.03723 D49 3.11739 0.00058 0.01900 0.00045 0.01945 3.13684 D50 2.02015 0.00011 0.01485 0.00080 0.01565 2.03580 D51 -1.09117 0.00040 0.01934 -0.00147 0.01786 -1.07331 D52 -2.15427 0.00052 0.01580 0.00048 0.01628 -2.13799 D53 1.01760 0.00081 0.02029 -0.00180 0.01849 1.03609 D54 1.00747 -0.00015 -0.00395 0.00716 0.00321 1.01068 D55 3.10516 -0.00010 -0.00364 0.00687 0.00323 3.10838 D56 -1.08637 -0.00008 -0.00282 0.00549 0.00267 -1.08370 D57 -1.13277 0.00012 -0.00007 0.00156 0.00149 -1.13128 D58 0.96491 0.00016 0.00024 0.00127 0.00151 0.96642 D59 3.05657 0.00018 0.00106 -0.00012 0.00095 3.05752 D60 3.08472 -0.00006 -0.00201 0.00399 0.00198 3.08670 D61 -1.10078 -0.00001 -0.00170 0.00370 0.00200 -1.09878 D62 0.99088 0.00001 -0.00088 0.00232 0.00144 0.99232 D63 2.38040 -0.00003 -0.00372 0.00197 -0.00175 2.37866 D64 -0.77630 -0.00010 0.00146 -0.00988 -0.00842 -0.78472 D65 -1.75383 -0.00012 -0.00647 0.00550 -0.00097 -1.75480 D66 1.37265 -0.00019 -0.00128 -0.00636 -0.00764 1.36501 D67 0.32087 -0.00018 -0.00448 0.00202 -0.00246 0.31841 D68 -2.83583 -0.00024 0.00070 -0.00983 -0.00913 -2.84496 D69 -0.01335 -0.00004 -0.00064 0.00033 -0.00030 -0.01366 D70 3.13997 -0.00003 -0.00010 -0.00009 -0.00018 3.13978 D71 3.10314 -0.00001 -0.00077 0.00101 0.00025 3.10339 D72 -0.02672 0.00001 -0.00023 0.00060 0.00037 -0.02635 D73 2.82562 0.00003 -0.00082 0.00226 0.00143 2.82706 D74 -0.31474 0.00002 -0.00127 0.00290 0.00163 -0.31311 D75 -0.32822 0.00001 -0.00139 0.00268 0.00130 -0.32693 D76 2.81460 0.00000 -0.00183 0.00333 0.00150 2.81610 D77 3.13007 -0.00001 -0.00087 0.00152 0.00065 3.13071 D78 -0.03091 -0.00003 -0.00167 0.00266 0.00099 -0.02991 D79 -0.01274 0.00000 -0.00043 0.00088 0.00045 -0.01230 D80 3.10947 -0.00002 -0.00123 0.00202 0.00079 3.11026 D81 -3.13389 0.00001 0.00093 -0.00153 -0.00060 -3.13449 D82 0.00210 0.00002 0.00122 -0.00199 -0.00076 0.00134 D83 0.00890 0.00000 0.00050 -0.00090 -0.00040 0.00850 D84 -3.13829 0.00001 0.00079 -0.00136 -0.00057 -3.13885 D85 0.00762 -0.00001 -0.00006 -0.00005 -0.00011 0.00752 D86 3.13923 -0.00001 -0.00018 0.00014 -0.00004 3.13919 D87 -3.11483 0.00001 0.00074 -0.00120 -0.00046 -3.11529 D88 0.01677 0.00001 0.00062 -0.00100 -0.00039 0.01638 D89 3.13943 0.00001 0.00063 -0.00100 -0.00037 3.13906 D90 0.00144 0.00001 0.00049 -0.00076 -0.00028 0.00116 D91 0.00779 0.00001 0.00074 -0.00118 -0.00043 0.00736 D92 -3.13020 0.00001 0.00060 -0.00094 -0.00034 -3.13054 D93 3.13998 -0.00001 -0.00056 0.00097 0.00041 3.14039 D94 0.00119 -0.00002 -0.00077 0.00118 0.00041 0.00160 D95 -0.00522 0.00000 -0.00042 0.00074 0.00032 -0.00490 D96 3.13917 -0.00001 -0.00063 0.00095 0.00032 3.13950 D97 -0.00002 0.00000 -0.00008 0.00010 0.00002 0.00000 D98 -3.13599 -0.00001 -0.00036 0.00055 0.00018 -3.13581 D99 3.13876 0.00001 0.00013 -0.00011 0.00002 3.13878 D100 0.00279 0.00000 -0.00016 0.00034 0.00018 0.00297 D101 -3.10821 0.00004 0.00155 -0.00118 0.00038 -3.10783 D102 0.02410 0.00011 0.00101 0.00090 0.00191 0.02601 D103 0.00472 -0.00022 -0.00269 0.00098 -0.00171 0.00301 D104 3.13703 -0.00015 -0.00323 0.00305 -0.00017 3.13686 D105 -0.02648 0.00025 -0.00033 0.00291 0.00258 -0.02389 D106 3.10625 -0.00008 -0.00204 0.00172 -0.00031 3.10594 D107 -3.13870 0.00054 0.00404 0.00070 0.00474 -3.13396 D108 -0.00598 0.00021 0.00233 -0.00049 0.00185 -0.00413 D109 3.13889 0.00009 0.00120 -0.00065 0.00055 3.13944 D110 -0.00042 0.00008 0.00133 -0.00098 0.00035 -0.00007 D111 0.00665 0.00002 0.00175 -0.00275 -0.00100 0.00565 D112 -3.13266 0.00000 0.00187 -0.00307 -0.00120 -3.13386 D113 3.14096 0.00007 0.00070 0.00007 0.00077 -3.14146 D114 -0.00030 -0.00005 -0.00045 0.00027 -0.00019 -0.00048 D115 -0.00293 0.00009 0.00057 0.00040 0.00097 -0.00195 D116 3.13901 -0.00003 -0.00058 0.00059 0.00002 3.13902 D117 0.00178 -0.00011 -0.00098 0.00012 -0.00086 0.00091 D118 -3.13979 -0.00018 -0.00130 -0.00046 -0.00175 -3.14155 D119 -3.14016 0.00001 0.00018 -0.00008 0.00010 -3.14006 D120 0.00145 -0.00006 -0.00013 -0.00065 -0.00078 0.00067 D121 3.13562 -0.00037 -0.00217 -0.00123 -0.00340 3.13222 D122 0.00274 -0.00005 -0.00050 -0.00007 -0.00056 0.00218 D123 -0.00599 -0.00029 -0.00186 -0.00067 -0.00253 -0.00852 D124 -3.13887 0.00003 -0.00019 0.00050 0.00031 -3.13856 Item Value Threshold Converged? Maximum Force 0.001308 0.000002 NO RMS Force 0.000300 0.000001 NO Maximum Displacement 0.205330 0.000006 NO RMS Displacement 0.053177 0.000004 NO Predicted change in Energy=-9.241875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992696 7.916190 6.679996 2 9 0 -2.027599 10.791815 2.815337 3 9 0 2.413571 9.470291 0.004425 4 8 0 1.070407 8.416078 4.475956 5 7 0 1.114136 11.184707 5.084873 6 7 0 2.121142 10.930947 5.951093 7 7 0 2.732346 12.527013 4.469910 8 7 0 -0.507030 7.362857 6.491247 9 7 0 3.790794 4.263323 11.975284 10 6 0 3.063549 11.759439 5.542216 11 6 0 1.499722 12.131129 4.210258 12 6 0 -0.114185 10.421678 5.133446 13 6 0 -0.069364 9.184364 4.194154 14 6 0 -1.367641 8.330660 4.378959 15 6 0 -1.379308 7.121227 3.433134 16 6 0 -1.494736 7.863356 5.805904 17 6 0 -2.207098 7.222642 8.042072 18 6 0 -0.887223 7.002994 7.767881 19 6 0 3.002258 4.731145 11.265307 20 6 0 0.114582 6.424285 8.682661 21 6 0 -0.103062 6.390414 10.065378 22 6 0 0.838225 5.833109 10.915815 23 6 0 2.022669 5.306782 10.387662 24 6 0 2.256265 5.344072 9.008829 25 6 0 1.305654 5.899976 8.167022 26 6 0 0.055654 9.654084 2.747610 27 6 0 1.186584 9.331512 1.999750 28 6 0 1.311356 9.795179 0.700156 29 6 0 0.344303 10.581330 0.095337 30 6 0 -0.790073 10.908389 0.829581 31 6 0 -0.912901 10.442918 2.127453 32 1 0 4.021679 11.817225 6.038648 33 1 0 0.857487 12.497268 3.422349 34 1 0 0.921815 8.004409 5.344957 35 1 0 -2.225096 8.967601 4.150823 36 1 0 -2.754597 6.999706 8.945611 37 1 0 -1.005947 6.817384 10.487971 38 1 0 0.664735 5.811979 11.985536 39 1 0 3.175487 4.937349 8.603069 40 1 0 1.480519 5.925856 7.097995 41 1 0 1.965664 8.725378 2.442067 42 1 0 0.477631 10.927523 -0.922360 43 1 0 -1.578669 11.519965 0.407813 44 1 0 -0.949718 11.071922 4.872378 45 1 0 -0.233407 10.097128 6.167290 46 1 0 -0.498669 6.499691 3.607277 47 1 0 -2.274992 6.517999 3.598172 48 1 0 -1.373588 7.450717 2.391658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912863 0.000000 3 F 8.729616 5.419561 0.000000 4 O 4.649353 4.242573 4.786443 0.000000 5 N 5.485771 3.895595 5.517129 2.835136 0.000000 6 N 5.980919 5.202344 6.130407 3.099135 1.352329 7 N 7.675954 5.329691 5.420860 4.434170 2.190564 8 N 2.553496 5.251876 7.419572 2.767486 4.383218 9 N 9.348756 12.664104 13.126718 8.993653 10.126589 10 C 7.262452 5.855934 6.027420 4.035788 2.083193 11 C 6.636801 4.022631 5.060060 3.749201 1.345118 12 C 4.117658 3.028495 5.796684 2.420327 1.446839 13 C 4.041478 2.884393 4.878581 1.403122 2.489061 14 C 2.847342 2.989606 5.893461 2.441472 3.847482 15 C 3.711751 3.778250 5.626729 2.960611 5.045530 16 C 1.735140 4.219397 7.177344 2.941806 4.284561 17 C 1.718553 6.331665 9.539721 4.988338 5.955969 18 C 2.539771 6.339031 8.789428 4.082388 5.356368 19 C 8.192013 11.551329 12.231661 7.962794 9.132975 20 C 3.986430 7.621664 9.480258 4.751549 6.050190 21 C 4.705187 8.697084 10.818589 6.059867 7.019419 22 C 6.079255 9.920659 11.609016 6.942437 7.919319 23 C 6.760894 10.189719 11.193714 6.747059 7.968376 24 C 6.292126 9.294555 9.906045 5.602716 7.128458 25 C 4.975156 7.980051 8.977897 4.473263 6.120842 26 C 5.270329 2.374650 3.621963 2.355751 2.987639 27 C 6.432280 3.623347 2.346503 2.642558 3.599662 28 C 7.603548 4.076260 1.343306 4.026988 4.603849 29 C 7.848329 3.615055 2.350434 4.940178 5.084504 30 C 6.930523 2.342709 3.607263 4.792603 4.670104 31 C 5.606741 1.355532 4.064316 3.681990 3.661347 32 H 8.051761 6.930727 6.671279 4.766531 3.124672 33 H 6.813402 3.405989 4.823504 4.220371 2.133700 34 H 4.136848 4.782014 5.735453 0.972992 3.196705 35 H 2.844537 2.269424 6.241999 3.357116 4.115638 36 H 2.455534 7.244921 10.618783 6.050999 6.883794 37 H 4.433421 8.701103 11.341771 6.558308 7.263726 38 H 6.778884 10.776827 12.648664 7.958624 8.757129 39 H 7.114646 9.738826 9.750116 5.793616 7.460318 40 H 4.913838 7.370591 7.984506 3.639298 5.642907 41 H 6.572683 4.511723 2.587975 2.243625 3.709154 42 H 8.882967 4.501663 2.594286 5.983356 6.046332 43 H 7.370681 2.554978 4.505759 5.762074 5.407263 44 H 4.171317 2.339168 6.129755 3.360291 2.077827 45 H 3.554297 3.864881 6.736492 2.717806 2.042138 46 H 4.203360 4.624622 5.503285 2.624718 5.170474 47 H 3.459433 4.351958 6.604064 3.945238 5.956058 48 H 4.607387 3.430768 4.911225 3.354002 5.233054 6 7 8 9 10 6 N 0.000000 7 N 2.261615 0.000000 8 N 4.464338 6.422450 0.000000 9 N 9.139793 11.213364 7.625815 0.000000 10 C 1.319739 1.359671 5.742789 9.904797 0.000000 11 C 2.203885 1.320419 5.653882 11.289243 2.087539 12 C 2.434048 3.602146 3.369620 9.999247 3.471987 13 C 3.306918 4.370232 2.964131 9.983158 4.273573 14 C 4.626522 5.867499 2.477711 10.042750 5.722337 15 C 5.753889 6.870453 3.189249 10.385850 6.760193 16 C 4.744024 6.434501 1.302212 8.885848 6.002246 17 C 6.071028 8.080520 2.305418 7.759023 7.389962 18 C 5.270653 7.381915 1.379797 6.862352 6.571602 19 C 8.213086 10.345330 6.483260 1.159617 9.063910 20 C 5.638949 7.864048 2.463659 5.387546 6.857308 21 C 6.518502 8.775344 3.726023 4.830566 7.701484 22 C 7.230649 9.483973 4.871000 3.507758 8.303555 23 C 7.164082 9.362435 5.080243 2.595306 8.136251 24 C 6.370336 8.510176 4.248472 3.510363 7.336624 25 C 5.557520 7.721510 2.869506 4.832950 6.656810 26 C 4.019817 4.287740 4.425060 11.320845 4.614084 27 C 4.364024 4.324615 5.188206 11.488243 4.686885 28 C 5.433053 4.867563 6.539071 12.801466 5.511264 29 C 6.129378 5.350264 7.210479 13.889876 6.200865 30 C 5.891144 5.317836 6.686208 13.761102 6.146838 31 C 4.905488 4.808158 5.356697 12.541607 5.404256 32 H 2.098856 2.151074 6.368316 9.610327 1.080647 33 H 3.231832 2.147874 6.135326 12.229262 3.147211 34 H 3.220312 4.949513 1.940920 8.135601 4.327376 35 H 5.097596 6.111257 3.317309 10.933588 6.140041 36 H 6.942235 8.982737 3.347736 7.714198 8.251605 37 H 6.876288 9.098998 4.064512 5.634185 8.089821 38 H 8.046083 10.288408 5.827990 3.488650 9.090818 39 H 6.638361 8.653461 4.889152 3.493529 7.478119 40 H 5.174622 7.214511 2.526552 5.647064 6.241564 41 H 4.147526 4.376343 4.936247 10.682849 4.474572 42 H 7.067213 6.059594 8.284804 14.890864 7.012118 43 H 6.690553 6.008297 7.445678 14.672981 6.926011 44 H 3.257865 3.979556 4.071102 10.921572 4.126461 45 H 2.507170 4.192986 2.766957 9.162983 3.744852 46 H 5.656228 6.892910 3.010384 9.665628 6.640658 47 H 6.658554 7.870299 3.494189 10.585524 7.729943 48 H 6.082328 6.851759 4.191094 11.343553 6.941130 11 12 13 14 15 11 C 0.000000 12 C 2.525706 0.000000 13 C 3.338520 1.554100 0.000000 14 C 4.763801 2.552011 1.564765 0.000000 15 C 5.830253 3.922318 2.559617 1.535399 0.000000 16 C 5.452224 2.983812 2.524774 1.506883 2.488798 17 C 7.246831 4.803564 4.819204 3.918007 4.683783 18 C 6.682211 4.384659 4.266004 3.671278 4.364190 19 C 10.333978 8.927156 8.903215 8.914837 9.287279 20 C 7.381671 5.350553 5.272435 4.934886 5.502270 21 C 8.355068 6.369864 6.502197 6.139957 6.793346 22 C 9.223184 7.442973 7.565405 7.337172 7.909944 23 C 9.219843 7.637742 7.600776 7.532765 7.951800 24 C 8.346424 6.813202 6.583122 6.594551 6.889416 25 C 7.383828 5.627106 5.334938 5.234897 5.577649 26 C 3.218761 2.512023 1.526027 2.537425 2.990723 27 C 3.580818 3.563778 2.532680 3.631310 3.677466 28 C 4.220540 4.698800 3.806245 4.780736 4.675346 29 C 4.546366 5.061447 4.350050 5.132806 5.107254 30 C 4.262304 4.383716 3.848641 4.424518 4.633388 31 C 3.606783 3.110368 2.562570 3.120530 3.599440 32 H 3.130785 4.457838 5.202956 6.629893 7.616546 33 H 1.080428 2.860083 3.525631 4.819432 5.822816 34 H 4.318719 2.638413 1.923298 2.506233 3.119334 35 H 4.887301 2.745147 2.167036 1.092232 2.153958 36 H 8.176448 5.763182 5.878737 4.954734 5.682745 37 H 8.597903 6.515913 6.789103 6.304034 7.071241 38 H 10.054044 8.295010 8.521591 8.266457 8.890209 39 H 8.593919 7.275857 6.928544 7.070903 7.227980 40 H 6.844326 5.158968 4.631663 4.613919 4.799867 41 H 3.865584 3.800885 2.724300 3.875342 3.839837 42 H 5.370019 6.105646 5.432911 6.184878 6.075067 43 H 4.930376 5.067796 4.697810 5.097667 5.342397 44 H 2.749560 1.090453 2.190408 2.816494 4.226577 45 H 3.312230 1.090129 2.180210 2.757720 4.200557 46 H 6.005851 4.225992 2.781402 2.168652 1.091859 47 H 6.791932 4.718565 3.511337 2.172246 1.092415 48 H 5.785280 4.234396 2.820554 2.173408 1.092368 16 17 18 19 20 16 C 0.000000 17 C 2.432780 0.000000 18 C 2.226802 1.365832 0.000000 19 C 7.735553 6.613184 5.702750 0.000000 20 C 3.596743 2.537307 1.474904 4.227938 0.000000 21 C 4.716930 3.035348 2.503729 3.719680 1.400150 22 C 5.972922 4.411711 3.775618 2.453469 2.420769 23 C 6.316701 5.202235 4.267067 1.435693 2.792246 24 C 5.538550 4.938144 3.764770 2.454359 2.420755 25 C 4.155950 3.755594 2.486900 3.720753 1.399799 26 C 3.868279 6.250063 5.755034 10.269809 6.757212 27 C 4.881780 7.243899 6.556982 10.502886 7.366306 28 C 6.137976 8.538219 7.910927 11.837483 8.747319 29 C 6.586352 8.996723 8.555061 12.886335 9.543371 30 C 5.876442 8.222695 7.962509 12.706082 9.088260 31 C 4.530306 6.857685 6.606675 11.465304 7.757312 32 H 6.791030 7.995097 7.089738 8.863957 7.165195 33 H 5.717293 7.652138 7.219052 11.243875 8.068700 34 H 2.464161 4.204247 3.185280 7.077645 3.780038 35 H 2.119452 4.264625 4.328128 9.792277 5.699132 36 H 3.491547 1.079740 2.207747 6.608233 2.938101 37 H 4.822315 2.754891 2.729000 4.585014 2.160846 38 H 6.859979 5.078219 4.649270 2.674126 3.403905 39 H 6.180342 5.874479 4.633578 2.675826 3.403888 40 H 3.778299 4.021375 2.686108 4.594510 2.150670 41 H 4.902331 7.143543 6.282504 9.740534 6.904097 42 H 7.651725 10.064539 9.632499 13.903528 10.614490 43 H 6.520523 8.783155 8.663239 13.599932 9.864389 44 H 3.385766 5.142462 4.994398 9.833266 6.103402 45 H 2.590615 3.958905 3.544436 8.077938 4.465195 46 H 2.772308 4.807161 4.208909 8.604050 5.112855 47 H 2.700530 4.499930 4.421266 9.477720 5.618797 48 H 3.441224 5.716111 5.416712 10.260885 6.545604 21 22 23 24 25 21 C 0.000000 22 C 1.385588 0.000000 23 C 2.407667 1.399598 0.000000 24 C 2.788826 2.426230 1.398978 0.000000 25 C 2.414283 2.789054 2.407744 1.386121 0.000000 26 C 8.014142 9.051621 9.007696 7.913392 6.710131 27 C 8.681452 9.584175 9.341016 8.134562 7.058674 28 C 10.064809 10.967294 10.700442 9.473081 8.421801 29 C 10.824307 11.826763 11.686306 10.513554 9.380372 30 C 10.304563 11.407977 11.430068 10.350938 9.127668 31 C 8.949261 10.077306 10.160144 9.132097 7.876338 32 H 7.916965 8.350496 8.080585 7.337601 6.849862 33 H 9.074479 10.028132 10.078509 9.183331 8.138615 34 H 5.092910 5.979632 5.823912 4.720394 3.541190 35 H 6.791677 8.060651 8.387090 7.537426 6.164931 36 H 2.942066 4.260401 5.269514 5.277676 4.277995 37 H 1.084476 2.133733 3.385926 3.873053 3.401755 38 H 2.147349 1.083904 2.156944 3.407740 3.872928 39 H 3.872806 3.407929 2.156442 1.083990 2.147804 40 H 3.395424 3.872582 3.391031 2.142789 1.083544 41 H 8.236902 9.024453 8.650002 7.391891 6.418226 42 H 11.901804 12.892846 12.723855 11.531131 10.420111 43 H 11.034413 12.190153 12.295149 11.261699 10.005445 44 H 7.042769 8.195428 8.514123 7.758661 6.533790 45 H 5.380689 6.471379 6.771177 6.071603 4.897318 46 H 6.471129 7.459648 7.331699 6.172673 4.940295 47 H 6.823365 7.981798 8.126138 7.154412 5.837582 48 H 7.850124 8.953771 8.948022 7.835862 6.552707 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405984 1.385459 0.000000 29 C 2.824474 2.428635 1.385291 0.000000 30 C 2.442820 2.786218 2.381595 1.390285 0.000000 31 C 1.394615 2.378943 2.721040 2.393578 1.384277 32 H 5.589228 5.525327 6.319337 7.097428 7.149359 33 H 3.030166 3.486274 3.862333 3.873395 3.458531 34 H 3.196541 3.608562 4.993273 5.876440 5.634916 35 H 2.764433 4.049582 5.009838 5.064870 4.105678 36 H 7.304687 8.319569 9.609067 10.037857 9.219929 37 H 8.311863 9.120194 10.489923 11.135408 10.491302 38 H 10.023574 10.600725 11.985149 12.815078 12.350919 39 H 8.140476 8.177300 9.462004 10.594887 10.573840 40 H 5.903878 6.138159 7.478811 8.485378 8.323115 41 H 2.145690 1.081669 2.146356 3.403014 3.867782 42 H 3.907479 3.404202 2.147058 1.083205 2.162577 43 H 3.409864 3.869136 3.378253 2.162521 1.083419 44 H 2.745118 3.980553 4.914261 4.973459 4.049251 45 H 3.460355 4.468885 5.689202 6.118563 5.427629 46 H 3.316097 3.666529 4.752661 5.450147 5.218920 47 H 3.998799 4.738493 5.656880 5.970026 5.398667 48 H 2.650332 3.200854 3.945454 4.245583 3.838759 31 32 33 34 35 31 C 0.000000 32 H 6.444862 0.000000 33 H 3.005226 4.161682 0.000000 34 H 4.434505 4.962654 4.887366 0.000000 35 H 2.827091 7.120846 4.742525 3.500964 0.000000 36 H 7.857152 8.807772 8.589341 5.243105 5.209892 37 H 9.113255 8.370897 9.255079 5.619243 6.802147 38 H 11.005287 9.093819 10.865470 6.997866 8.927027 39 H 9.431850 7.390873 9.453326 5.010109 8.076616 40 H 7.130119 6.502918 7.555263 2.775910 5.627577 41 H 3.366758 5.169344 4.051686 3.167994 4.532217 42 H 3.386706 7.861773 4.635179 6.929730 6.073155 43 H 2.135519 7.947237 3.997175 6.556443 4.576303 44 H 2.816312 5.160471 2.720329 3.624307 2.564253 45 H 4.111151 4.591410 3.805973 2.527893 3.051031 46 H 4.232080 7.390622 6.151772 2.702126 3.060486 47 H 4.407186 8.584043 6.752407 3.934494 2.511665 48 H 3.038964 7.840653 5.613172 3.781193 2.473998 36 37 38 39 40 36 H 0.000000 37 H 2.338780 0.000000 38 H 4.726909 2.458601 0.000000 39 H 6.287809 4.956993 4.302318 0.000000 40 H 4.743737 4.297589 4.956463 2.472915 0.000000 41 H 8.219178 8.786779 10.062709 7.332856 5.454389 42 H 11.101887 12.218425 13.885877 11.571275 9.505185 43 H 9.731883 11.137858 13.101818 11.536683 9.241819 44 H 6.035872 7.045505 8.992801 8.280601 6.110762 45 H 4.865130 5.479217 7.281562 6.646570 4.604700 46 H 5.816961 6.906679 8.486559 6.395176 4.053589 47 H 5.390470 7.012092 8.915623 7.566714 5.167519 48 H 6.713039 8.129364 9.943979 8.098933 5.711456 41 42 43 44 45 41 H 0.000000 42 H 4.287546 0.000000 43 H 4.950777 2.519666 0.000000 44 H 4.462301 5.969687 4.530857 0.000000 45 H 4.538160 7.173442 6.083237 1.772039 0.000000 46 H 3.519139 6.409093 6.050299 4.765419 4.423300 47 H 4.918563 6.888835 5.973518 4.911024 4.855779 48 H 3.574619 5.147612 4.531719 4.409848 4.749621 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.774165 1.771487 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2314422 0.0728961 0.0654410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.0645155398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.0220977172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.021994 -0.001745 0.001138 Rot= 1.000000 -0.000062 -0.000354 0.000566 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2269 263. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2366 80. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98709093 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000156731 0.000411398 -0.000113735 2 9 -0.000319928 0.000180617 0.000139754 3 9 -0.000691673 0.000201509 0.000334740 4 8 -0.001007878 0.000523899 -0.000153620 5 7 -0.000209659 -0.000805171 0.000626478 6 7 -0.000204246 -0.000510107 0.000291069 7 7 -0.000658724 -0.000108379 -0.000273794 8 7 -0.000299218 0.000445703 0.000500556 9 7 -0.000264830 0.000241649 -0.000278819 10 6 -0.000872173 0.000124649 -0.000556548 11 6 0.001107872 0.000710234 0.000141492 12 6 0.000779918 -0.000035725 -0.000080263 13 6 0.000545360 -0.000178349 0.000028839 14 6 0.000366327 0.000054032 0.000152609 15 6 -0.000068865 -0.000157355 0.000128083 16 6 0.000046479 -0.000301883 -0.000298763 17 6 0.000037238 -0.000093061 -0.000120835 18 6 0.000251760 -0.000066263 -0.000016966 19 6 0.000420195 -0.000446331 0.000511618 20 6 0.000166166 0.000000834 0.000014908 21 6 0.000279118 -0.000215983 -0.000416635 22 6 0.000146529 -0.000010319 -0.000563755 23 6 0.000126579 0.000021432 0.000093811 24 6 -0.000566823 0.000211354 0.000339488 25 6 -0.000317991 0.000115946 0.000144514 26 6 0.000078341 0.000080340 -0.000255814 27 6 -0.000087124 -0.000010773 0.000141956 28 6 0.000697269 -0.000135533 -0.000445276 29 6 0.000040803 -0.000087418 0.000005124 30 6 0.000027085 -0.000067625 0.000105725 31 6 0.000314383 0.000275314 -0.000126742 32 1 -0.000096979 -0.000013946 -0.000051700 33 1 0.000059988 -0.000028018 -0.000216658 34 1 0.000532710 -0.000432004 -0.000229182 35 1 -0.000112447 0.000158663 -0.000048590 36 1 0.000048710 -0.000044879 -0.000053840 37 1 -0.000091634 0.000124626 -0.000059008 38 1 0.000188087 -0.000076884 0.000039883 39 1 0.000039671 -0.000013817 0.000167514 40 1 -0.000145069 0.000124138 -0.000075731 41 1 -0.000004932 0.000092567 0.000096598 42 1 0.000089911 -0.000046136 0.000034428 43 1 -0.000081337 0.000004839 0.000055578 44 1 -0.000138924 0.000147826 -0.000243980 45 1 -0.000025581 -0.000159683 0.000421019 46 1 0.000099285 0.000097219 0.000013771 47 1 -0.000058668 -0.000180338 0.000030524 48 1 -0.000008348 -0.000122806 0.000120173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107872 RMS 0.000306006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001253272 RMS 0.000243873 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= -3.13D-05 DEPred=-9.24D-05 R= 3.38D-01 Trust test= 3.38D-01 RLast= 1.31D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00259 0.00298 0.00415 0.00609 0.00799 Eigenvalues --- 0.01096 0.01105 0.01228 0.01509 0.01570 Eigenvalues --- 0.01636 0.01685 0.01733 0.01774 0.01797 Eigenvalues --- 0.02035 0.02107 0.02112 0.02157 0.02163 Eigenvalues --- 0.02192 0.02192 0.02205 0.02211 0.02218 Eigenvalues --- 0.02220 0.02228 0.02242 0.02251 0.02260 Eigenvalues --- 0.02266 0.02272 0.02281 0.02375 0.02466 Eigenvalues --- 0.02528 0.02560 0.02604 0.04165 0.04556 Eigenvalues --- 0.04909 0.05370 0.05399 0.05595 0.05608 Eigenvalues --- 0.05874 0.06408 0.07344 0.09486 0.12574 Eigenvalues --- 0.15502 0.15997 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16044 0.16283 0.16810 Eigenvalues --- 0.17606 0.18673 0.19990 0.21982 0.22226 Eigenvalues --- 0.22432 0.22727 0.23256 0.23523 0.23713 Eigenvalues --- 0.23743 0.24433 0.24640 0.24874 0.24994 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25225 Eigenvalues --- 0.26324 0.27081 0.28394 0.28743 0.28964 Eigenvalues --- 0.30682 0.31125 0.33018 0.33605 0.34499 Eigenvalues --- 0.34539 0.34626 0.34769 0.34809 0.35010 Eigenvalues --- 0.35247 0.35413 0.35501 0.35505 0.35559 Eigenvalues --- 0.35569 0.35612 0.35803 0.35924 0.36012 Eigenvalues --- 0.36071 0.39565 0.40305 0.41983 0.42592 Eigenvalues --- 0.43130 0.43270 0.44650 0.45835 0.46553 Eigenvalues --- 0.46744 0.46820 0.46977 0.47158 0.47619 Eigenvalues --- 0.47948 0.48164 0.48393 0.49760 0.51942 Eigenvalues --- 0.52035 0.53661 0.54010 0.56381 0.59812 Eigenvalues --- 0.63259 0.64431 1.28413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.21242275D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38659 0.27103 0.25047 0.09190 Iteration 1 RMS(Cart)= 0.03147314 RMS(Int)= 0.00012841 Iteration 2 RMS(Cart)= 0.00031173 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27894 -0.00001 0.00112 -0.00133 -0.00021 3.27873 R2 3.24759 0.00017 0.00029 -0.00006 0.00023 3.24782 R3 2.56158 0.00038 0.00059 -0.00038 0.00021 2.56180 R4 2.53848 -0.00079 -0.00181 0.00145 -0.00036 2.53812 R5 2.65152 -0.00051 -0.00153 0.00123 -0.00029 2.65122 R6 1.83869 -0.00010 -0.00129 0.00132 0.00004 1.83873 R7 2.55553 -0.00058 -0.00001 -0.00050 -0.00052 2.55502 R8 2.54191 0.00061 0.00108 -0.00065 0.00043 2.54234 R9 2.73413 -0.00108 -0.00178 0.00090 -0.00088 2.73325 R10 2.49395 -0.00002 -0.00014 0.00013 -0.00001 2.49393 R11 2.56941 -0.00013 -0.00011 0.00000 -0.00011 2.56930 R12 2.49523 -0.00124 -0.00120 0.00038 -0.00083 2.49440 R13 2.46082 -0.00018 -0.00062 0.00059 -0.00004 2.46079 R14 2.60744 -0.00035 -0.00026 0.00000 -0.00026 2.60718 R15 2.19136 -0.00045 -0.00021 0.00009 -0.00012 2.19124 R16 2.04213 -0.00011 -0.00005 -0.00012 -0.00016 2.04196 R17 2.04171 0.00011 0.00020 -0.00010 0.00010 2.04181 R18 2.93682 -0.00050 -0.00011 -0.00050 -0.00061 2.93621 R19 2.06066 0.00025 0.00030 0.00007 0.00036 2.06102 R20 2.06004 0.00045 0.00042 -0.00009 0.00033 2.06037 R21 2.95698 -0.00024 -0.00069 0.00066 -0.00003 2.95694 R22 2.88377 0.00007 0.00063 -0.00083 -0.00021 2.88357 R23 2.90148 0.00011 -0.00009 0.00022 0.00013 2.90161 R24 2.84760 -0.00030 -0.00072 0.00043 -0.00029 2.84731 R25 2.06402 0.00019 0.00034 -0.00026 0.00008 2.06410 R26 2.06332 0.00003 -0.00008 0.00008 0.00000 2.06331 R27 2.06437 0.00015 0.00011 0.00007 0.00018 2.06454 R28 2.06428 -0.00015 0.00002 -0.00015 -0.00014 2.06414 R29 2.58105 0.00001 0.00008 -0.00007 0.00001 2.58106 R30 2.04041 -0.00006 -0.00003 -0.00005 -0.00008 2.04034 R31 2.78716 -0.00009 -0.00021 0.00019 -0.00003 2.78714 R32 2.71307 0.00033 0.00022 0.00010 0.00032 2.71339 R33 2.64590 -0.00046 -0.00039 0.00001 -0.00038 2.64552 R34 2.64524 -0.00059 -0.00038 -0.00012 -0.00050 2.64474 R35 2.61838 0.00011 -0.00015 0.00028 0.00013 2.61851 R36 2.04936 0.00010 0.00020 -0.00011 0.00009 2.04946 R37 2.64486 -0.00044 -0.00019 -0.00021 -0.00040 2.64445 R38 2.04828 0.00001 0.00012 -0.00012 -0.00001 2.04828 R39 2.64368 -0.00032 -0.00021 -0.00008 -0.00028 2.64340 R40 2.61939 0.00017 -0.00013 0.00030 0.00018 2.61957 R41 2.04844 -0.00002 0.00010 -0.00015 -0.00005 2.04840 R42 2.04760 0.00005 0.00007 -0.00004 0.00003 2.04763 R43 2.63368 -0.00017 -0.00002 -0.00017 -0.00018 2.63349 R44 2.63544 0.00012 0.00001 0.00011 0.00012 2.63556 R45 2.61814 0.00001 0.00026 -0.00031 -0.00005 2.61809 R46 2.04406 -0.00002 -0.00006 0.00008 0.00002 2.04408 R47 2.61782 -0.00012 0.00018 -0.00030 -0.00012 2.61770 R48 2.62726 0.00012 -0.00008 0.00020 0.00012 2.62738 R49 2.04696 -0.00004 0.00003 -0.00007 -0.00005 2.04691 R50 2.61590 -0.00013 -0.00012 0.00004 -0.00009 2.61581 R51 2.04736 0.00004 0.00006 -0.00002 0.00004 2.04740 A1 1.56313 -0.00019 -0.00048 0.00022 -0.00027 1.56286 A2 1.86188 0.00125 0.00265 -0.00060 0.00205 1.86393 A3 1.91246 0.00029 -0.00057 0.00137 0.00080 1.91326 A4 2.10798 -0.00012 -0.00108 0.00072 -0.00036 2.10762 A5 2.26043 -0.00017 0.00145 -0.00188 -0.00042 2.26000 A6 1.78799 -0.00076 0.00047 -0.00212 -0.00164 1.78635 A7 1.78567 -0.00029 0.00069 -0.00178 -0.00108 1.78459 A8 1.95863 0.00019 -0.00021 0.00050 0.00028 1.95892 A9 2.00952 0.00070 -0.00051 0.00227 0.00176 2.01128 A10 2.12277 -0.00035 0.00038 -0.00129 -0.00092 2.12186 A11 2.15086 -0.00035 0.00013 -0.00097 -0.00084 2.15003 A12 1.92910 0.00006 -0.00009 0.00026 0.00016 1.92926 A13 2.14387 0.00006 -0.00030 0.00058 0.00029 2.14416 A14 2.21018 -0.00012 0.00040 -0.00085 -0.00045 2.20973 A15 1.95530 -0.00008 -0.00080 0.00085 0.00006 1.95536 A16 1.90497 0.00004 0.00160 -0.00206 -0.00046 1.90451 A17 1.85636 0.00002 -0.00035 0.00041 0.00006 1.85642 A18 1.93067 -0.00009 -0.00125 0.00071 -0.00054 1.93013 A19 1.91698 0.00006 0.00067 -0.00037 0.00030 1.91728 A20 1.89735 0.00006 0.00019 0.00043 0.00063 1.89798 A21 1.91557 0.00042 0.00098 -0.00054 0.00044 1.91601 A22 1.92999 0.00004 -0.00180 0.00223 0.00042 1.93041 A23 1.86750 -0.00041 0.00022 -0.00123 -0.00101 1.86649 A24 1.91671 -0.00066 -0.00035 -0.00017 -0.00052 1.91619 A25 1.90733 -0.00005 -0.00026 -0.00040 -0.00066 1.90667 A26 1.92608 0.00066 0.00125 0.00007 0.00131 1.92740 A27 1.94261 0.00025 -0.00055 0.00113 0.00058 1.94319 A28 1.92944 -0.00029 -0.00240 0.00223 -0.00017 1.92928 A29 1.88444 0.00002 0.00099 -0.00096 0.00003 1.88447 A30 1.91603 0.00006 0.00043 -0.00089 -0.00045 1.91558 A31 1.90151 0.00009 0.00135 -0.00062 0.00073 1.90224 A32 1.88854 -0.00013 0.00025 -0.00099 -0.00074 1.88780 A33 1.92199 -0.00021 -0.00106 0.00070 -0.00036 1.92163 A34 1.92637 0.00013 0.00070 -0.00032 0.00038 1.92676 A35 1.92803 0.00013 0.00004 0.00010 0.00015 1.92818 A36 1.89956 0.00002 0.00036 -0.00039 -0.00003 1.89952 A37 1.89604 -0.00001 -0.00038 0.00013 -0.00024 1.89579 A38 1.89114 -0.00006 0.00034 -0.00025 0.00010 1.89123 A39 1.98382 0.00005 0.00035 -0.00027 0.00009 1.98391 A40 2.14172 -0.00029 -0.00101 0.00093 -0.00007 2.14165 A41 2.15747 0.00025 0.00073 -0.00072 0.00003 2.15749 A42 1.92574 0.00011 -0.00001 0.00032 0.00031 1.92605 A43 2.11153 -0.00002 0.00073 -0.00084 -0.00011 2.11142 A44 2.24566 -0.00009 -0.00074 0.00056 -0.00017 2.24549 A45 1.99333 -0.00015 0.00036 -0.00078 -0.00042 1.99291 A46 2.08178 -0.00008 -0.00028 0.00034 0.00006 2.08183 A47 2.20802 0.00023 -0.00009 0.00044 0.00035 2.20838 A48 2.11346 0.00019 0.00042 -0.00018 0.00024 2.11370 A49 2.09030 -0.00002 -0.00016 0.00025 0.00009 2.09038 A50 2.07943 -0.00017 -0.00026 -0.00007 -0.00033 2.07910 A51 2.10629 0.00012 0.00015 0.00006 0.00020 2.10649 A52 2.09985 -0.00018 -0.00057 0.00021 -0.00036 2.09949 A53 2.07690 0.00006 0.00041 -0.00026 0.00015 2.07705 A54 2.08811 0.00021 0.00049 -0.00017 0.00032 2.08843 A55 2.10000 0.00010 0.00053 -0.00022 0.00031 2.10031 A56 2.09503 -0.00032 -0.00103 0.00040 -0.00063 2.09439 A57 2.09153 0.00018 0.00036 -0.00010 0.00026 2.09179 A58 2.09354 0.00029 0.00066 -0.00022 0.00044 2.09398 A59 2.09811 -0.00047 -0.00102 0.00032 -0.00070 2.09741 A60 2.08834 0.00032 0.00078 -0.00028 0.00050 2.08884 A61 2.09500 -0.00033 -0.00106 0.00043 -0.00063 2.09437 A62 2.09984 0.00001 0.00028 -0.00014 0.00013 2.09998 A63 2.10604 -0.00001 -0.00016 0.00015 0.00000 2.10604 A64 2.08496 -0.00019 -0.00083 0.00046 -0.00038 2.08458 A65 2.09218 0.00021 0.00099 -0.00061 0.00038 2.09256 A66 2.09890 -0.00033 -0.00010 -0.00072 -0.00083 2.09807 A67 2.13972 0.00022 -0.00003 0.00056 0.00053 2.14025 A68 2.04413 0.00010 0.00009 0.00011 0.00020 2.04433 A69 2.09321 0.00001 0.00028 -0.00029 -0.00001 2.09320 A70 2.08833 -0.00009 -0.00064 0.00044 -0.00019 2.08813 A71 2.10163 0.00007 0.00034 -0.00014 0.00020 2.10183 A72 2.07006 0.00013 0.00073 -0.00059 0.00014 2.07020 A73 2.07593 -0.00007 -0.00003 -0.00005 -0.00009 2.07584 A74 2.13720 -0.00006 -0.00070 0.00064 -0.00005 2.13714 A75 2.06294 0.00005 0.00050 -0.00045 0.00004 2.06298 A76 2.10093 -0.00013 -0.00102 0.00082 -0.00020 2.10073 A77 2.11932 0.00008 0.00052 -0.00037 0.00015 2.11948 A78 2.08111 0.00002 -0.00005 0.00012 0.00007 2.08118 A79 2.11893 0.00008 0.00058 -0.00044 0.00014 2.11907 A80 2.08314 -0.00010 -0.00053 0.00032 -0.00021 2.08293 A81 2.08407 0.00018 0.00035 0.00001 0.00036 2.08443 A82 2.05128 -0.00005 -0.00021 0.00008 -0.00013 2.05115 A83 2.14778 -0.00013 -0.00013 -0.00011 -0.00024 2.14754 A84 3.14001 0.00003 -0.00021 0.00197 0.00176 3.14176 A85 3.14550 -0.00013 -0.00120 -0.00130 -0.00250 3.14300 D1 0.00322 -0.00019 -0.00232 -0.00089 -0.00321 0.00001 D2 3.12501 0.00003 0.00395 -0.00426 -0.00031 3.12470 D3 0.00593 0.00015 0.00133 0.00134 0.00267 0.00860 D4 -3.11331 0.00008 0.00183 -0.00039 0.00144 -3.11186 D5 1.22645 -0.00003 -0.01648 0.01788 0.00140 1.22785 D6 -0.89079 0.00049 -0.01551 0.01700 0.00149 -0.88931 D7 -2.98905 -0.00008 -0.01613 0.01640 0.00027 -2.98878 D8 0.00601 0.00004 0.00052 0.00014 0.00066 0.00667 D9 3.08116 0.00002 -0.00221 0.00311 0.00090 3.08205 D10 -0.00794 -0.00003 -0.00040 -0.00013 -0.00053 -0.00846 D11 -3.14113 -0.00011 -0.00249 0.00110 -0.00139 3.14067 D12 -3.07551 -0.00001 0.00279 -0.00359 -0.00080 -3.07632 D13 0.07448 -0.00010 0.00070 -0.00237 -0.00167 0.07281 D14 -1.60134 -0.00008 -0.00551 0.00498 -0.00053 -1.60187 D15 2.53749 0.00006 -0.00452 0.00496 0.00044 2.53793 D16 0.49339 -0.00004 -0.00537 0.00527 -0.00009 0.49329 D17 1.45907 -0.00009 -0.00897 0.00878 -0.00019 1.45888 D18 -0.68529 0.00006 -0.00798 0.00877 0.00079 -0.68450 D19 -2.72939 -0.00004 -0.00883 0.00908 0.00025 -2.72914 D20 -0.00237 -0.00005 -0.00050 -0.00011 -0.00061 -0.00299 D21 3.13183 0.00000 -0.00031 0.00034 0.00003 3.13186 D22 -0.00216 0.00003 0.00027 0.00005 0.00032 -0.00185 D23 -3.13623 -0.00001 0.00008 -0.00041 -0.00033 -3.13657 D24 0.00596 -0.00001 0.00009 0.00004 0.00013 0.00609 D25 3.13875 0.00009 0.00227 -0.00123 0.00104 3.13979 D26 -0.01146 0.00017 0.00263 0.00018 0.00281 -0.00865 D27 -3.13304 -0.00004 -0.00369 0.00356 -0.00012 -3.13316 D28 0.01641 -0.00005 -0.00159 0.00090 -0.00069 0.01572 D29 -3.13610 -0.00007 -0.00187 0.00066 -0.00121 -3.13731 D30 0.93097 -0.00005 0.00187 -0.00596 -0.00409 0.92688 D31 3.05617 -0.00015 0.00003 -0.00365 -0.00361 3.05256 D32 -1.11192 0.00022 0.00119 -0.00392 -0.00274 -1.11466 D33 3.06070 -0.00012 0.00249 -0.00751 -0.00502 3.05568 D34 -1.09728 -0.00022 0.00065 -0.00520 -0.00455 -1.10183 D35 1.01782 0.00015 0.00180 -0.00547 -0.00367 1.01415 D36 -1.12800 -0.00007 0.00237 -0.00676 -0.00439 -1.13239 D37 0.99720 -0.00017 0.00053 -0.00445 -0.00392 0.99328 D38 3.11230 0.00021 0.00168 -0.00473 -0.00304 3.10926 D39 -1.05642 0.00048 0.02106 0.00454 0.02560 -1.03082 D40 1.07782 0.00053 0.01957 0.00574 0.02531 1.10312 D41 3.14057 0.00021 0.01910 0.00524 0.02433 -3.11829 D42 3.11020 0.00036 0.02123 0.00388 0.02512 3.13531 D43 -1.03875 0.00041 0.01975 0.00508 0.02483 -1.01393 D44 1.02400 0.00009 0.01927 0.00458 0.02385 1.04785 D45 1.00641 0.00042 0.02099 0.00444 0.02543 1.03184 D46 3.14064 0.00047 0.01950 0.00564 0.02514 -3.11740 D47 -1.07979 0.00015 0.01903 0.00514 0.02417 -1.05562 D48 -0.03723 0.00001 -0.00262 0.01527 0.01264 -0.02459 D49 3.13684 0.00011 -0.00124 0.01751 0.01627 -3.13007 D50 2.03580 0.00026 -0.00147 0.01371 0.01224 2.04804 D51 -1.07331 0.00036 -0.00008 0.01595 0.01587 -1.05744 D52 -2.13799 -0.00017 -0.00129 0.01329 0.01200 -2.12599 D53 1.03609 -0.00007 0.00010 0.01553 0.01562 1.05171 D54 1.01068 -0.00018 -0.00439 0.00055 -0.00384 1.00684 D55 3.10838 -0.00021 -0.00418 0.00031 -0.00387 3.10452 D56 -1.08370 -0.00012 -0.00327 -0.00013 -0.00340 -1.08710 D57 -1.13128 -0.00002 -0.00128 -0.00243 -0.00371 -1.13499 D58 0.96642 -0.00005 -0.00106 -0.00267 -0.00373 0.96268 D59 3.05752 0.00004 -0.00016 -0.00311 -0.00327 3.05425 D60 3.08670 0.00005 -0.00264 -0.00035 -0.00298 3.08372 D61 -1.09878 0.00002 -0.00242 -0.00059 -0.00301 -1.10179 D62 0.99232 0.00011 -0.00152 -0.00103 -0.00255 0.98977 D63 2.37866 -0.00016 -0.00169 0.00001 -0.00169 2.37697 D64 -0.78472 0.00007 0.00520 -0.00369 0.00151 -0.78321 D65 -1.75480 0.00000 -0.00370 0.00233 -0.00137 -1.75617 D66 1.36501 0.00023 0.00319 -0.00137 0.00182 1.36683 D67 0.31841 0.00006 -0.00167 0.00049 -0.00118 0.31723 D68 -2.84496 0.00030 0.00522 -0.00321 0.00201 -2.84295 D69 -0.01366 -0.00009 -0.00018 -0.00154 -0.00172 -0.01538 D70 3.13978 -0.00007 0.00013 -0.00129 -0.00116 3.13862 D71 3.10339 -0.00001 -0.00071 0.00033 -0.00038 3.10302 D72 -0.02635 0.00001 -0.00040 0.00059 0.00019 -0.02616 D73 2.82706 0.00002 -0.00141 0.00227 0.00086 2.82792 D74 -0.31311 0.00002 -0.00183 0.00261 0.00077 -0.31233 D75 -0.32693 0.00001 -0.00173 0.00200 0.00027 -0.32666 D76 2.81610 0.00000 -0.00215 0.00233 0.00018 2.81627 D77 3.13071 -0.00001 -0.00096 0.00088 -0.00008 3.13063 D78 -0.02991 -0.00004 -0.00173 0.00117 -0.00056 -0.03048 D79 -0.01230 0.00000 -0.00055 0.00056 0.00001 -0.01229 D80 3.11026 -0.00003 -0.00131 0.00084 -0.00048 3.10979 D81 -3.13449 0.00001 0.00098 -0.00079 0.00019 -3.13430 D82 0.00134 0.00003 0.00127 -0.00091 0.00037 0.00171 D83 0.00850 0.00001 0.00057 -0.00046 0.00011 0.00861 D84 -3.13885 0.00002 0.00086 -0.00058 0.00028 -3.13857 D85 0.00752 -0.00001 0.00002 -0.00018 -0.00016 0.00735 D86 3.13919 -0.00001 -0.00011 -0.00013 -0.00025 3.13894 D87 -3.11529 0.00002 0.00079 -0.00047 0.00032 -3.11497 D88 0.01638 0.00002 0.00065 -0.00042 0.00024 0.01662 D89 3.13906 0.00002 0.00063 -0.00042 0.00020 3.13926 D90 0.00116 0.00001 0.00049 -0.00028 0.00020 0.00136 D91 0.00736 0.00002 0.00075 -0.00047 0.00028 0.00764 D92 -3.13054 0.00002 0.00061 -0.00033 0.00028 -3.13026 D93 3.14039 -0.00001 -0.00060 0.00052 -0.00009 3.14030 D94 0.00160 -0.00002 -0.00076 0.00046 -0.00030 0.00130 D95 -0.00490 -0.00001 -0.00046 0.00037 -0.00009 -0.00499 D96 3.13950 -0.00002 -0.00062 0.00032 -0.00030 3.13919 D97 0.00000 0.00000 -0.00007 0.00000 -0.00007 -0.00006 D98 -3.13581 -0.00002 -0.00036 0.00012 -0.00024 -3.13605 D99 3.13878 0.00001 0.00009 0.00006 0.00015 3.13893 D100 0.00297 -0.00001 -0.00020 0.00017 -0.00003 0.00295 D101 -3.10783 0.00001 0.00076 0.00018 0.00094 -3.10689 D102 0.02601 -0.00001 -0.00065 0.00179 0.00113 0.02715 D103 0.00301 -0.00009 -0.00055 -0.00193 -0.00248 0.00053 D104 3.13686 -0.00010 -0.00197 -0.00032 -0.00229 3.13456 D105 -0.02389 -0.00002 -0.00189 0.00207 0.00018 -0.02372 D106 3.10594 -0.00001 -0.00109 0.00014 -0.00095 3.10498 D107 -3.13396 0.00008 -0.00054 0.00426 0.00372 -3.13024 D108 -0.00413 0.00010 0.00026 0.00233 0.00259 -0.00154 D109 3.13944 0.00004 0.00040 0.00061 0.00100 3.14044 D110 -0.00007 0.00002 0.00057 0.00020 0.00077 0.00070 D111 0.00565 0.00005 0.00183 -0.00102 0.00081 0.00647 D112 -3.13386 0.00003 0.00201 -0.00143 0.00058 -3.13328 D113 -3.14146 0.00002 -0.00008 0.00085 0.00077 -3.14069 D114 -0.00048 -0.00001 -0.00019 -0.00016 -0.00035 -0.00084 D115 -0.00195 0.00004 -0.00026 0.00126 0.00100 -0.00095 D116 3.13902 0.00000 -0.00037 0.00025 -0.00012 3.13890 D117 0.00091 -0.00003 -0.00005 -0.00090 -0.00095 -0.00003 D118 -3.14155 -0.00003 0.00032 -0.00170 -0.00138 3.14026 D119 -3.14006 0.00001 0.00006 0.00012 0.00019 -3.13987 D120 0.00067 0.00000 0.00043 -0.00068 -0.00025 0.00042 D121 3.13222 -0.00002 0.00083 -0.00281 -0.00198 3.13024 D122 0.00218 -0.00004 0.00004 -0.00092 -0.00088 0.00131 D123 -0.00852 -0.00002 0.00046 -0.00202 -0.00156 -0.01008 D124 -3.13856 -0.00004 -0.00032 -0.00013 -0.00045 -3.13901 Item Value Threshold Converged? Maximum Force 0.001253 0.000002 NO RMS Force 0.000244 0.000001 NO Maximum Displacement 0.125464 0.000006 NO RMS Displacement 0.031515 0.000004 NO Predicted change in Energy=-5.377022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992809 7.904389 6.659659 2 9 0 -2.016202 10.825033 2.851501 3 9 0 2.374133 9.492667 -0.033264 4 8 0 1.079291 8.395010 4.438383 5 7 0 1.126763 11.151147 5.092258 6 7 0 2.137824 10.883565 5.949119 7 7 0 2.741634 12.501993 4.487454 8 7 0 -0.504520 7.358404 6.485147 9 7 0 3.784090 4.309252 12.004787 10 6 0 3.077382 11.718362 5.546578 11 6 0 1.507912 12.110145 4.229119 12 6 0 -0.101675 10.388935 5.136574 13 6 0 -0.063749 9.166000 4.178860 14 6 0 -1.359700 8.308628 4.362857 15 6 0 -1.363206 7.093006 3.424821 16 6 0 -1.491376 7.849547 5.791892 17 6 0 -2.210848 7.220048 8.028621 18 6 0 -0.888711 7.004551 7.762116 19 6 0 2.994734 4.768235 11.290073 20 6 0 0.111408 6.435309 8.684627 21 6 0 -0.112237 6.407638 10.066321 22 6 0 0.827613 5.859056 10.924096 23 6 0 2.016717 5.335083 10.404710 24 6 0 2.256093 5.366419 9.026873 25 6 0 1.307028 5.913705 8.177554 26 6 0 0.049376 9.658161 2.738928 27 6 0 1.168149 9.335205 1.973339 28 6 0 1.284235 9.819317 0.680444 29 6 0 0.320429 10.627455 0.100063 30 6 0 -0.800990 10.956944 0.853008 31 6 0 -0.915234 10.471099 2.144130 32 1 0 4.038249 11.768476 6.038344 33 1 0 0.861960 12.487396 3.449464 34 1 0 0.940489 7.968221 5.301711 35 1 0 -2.218539 8.941310 4.127976 36 1 0 -2.761610 6.999880 8.930807 37 1 0 -1.018869 6.833227 10.482362 38 1 0 0.649639 5.842850 11.993163 39 1 0 3.179125 4.961765 8.627819 40 1 0 1.486627 5.935087 7.109195 41 1 0 1.944603 8.712502 2.396887 42 1 0 0.446927 10.989237 -0.913046 43 1 0 -1.585981 11.586358 0.451180 44 1 0 -0.937741 11.044104 4.889077 45 1 0 -0.215526 10.049368 6.166374 46 1 0 -0.479189 6.477862 3.604451 47 1 0 -2.255626 6.485455 3.592283 48 1 0 -1.357457 7.415604 2.381265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897549 0.000000 3 F 8.724787 5.419604 0.000000 4 O 4.664416 4.243262 4.783000 0.000000 5 N 5.474400 3.873702 5.529689 2.833037 0.000000 6 N 5.975261 5.182142 6.146490 3.097696 1.352056 7 N 7.664220 5.303352 5.443160 4.430925 2.190521 8 N 2.553455 5.244623 7.438508 2.787876 4.357307 9 N 9.349961 12.644423 13.182201 9.014423 10.082459 10 C 7.254830 5.831472 6.048381 4.033005 2.081599 11 C 6.622115 3.996089 5.076361 3.745629 1.345348 12 C 4.105047 3.012831 5.801736 2.420307 1.446372 13 C 4.040473 2.885541 4.877701 1.402967 2.488458 14 C 2.847061 3.007903 5.888067 2.441689 3.846354 15 C 3.711890 3.831857 5.628892 2.947595 5.044681 16 C 1.735030 4.216023 7.181534 2.955984 4.271382 17 C 1.718675 6.311606 9.548866 5.009527 5.934258 18 C 2.540148 6.323089 8.809359 4.105314 5.327714 19 C 8.193099 11.532726 12.285086 7.985491 9.090863 20 C 3.986835 7.604061 9.511518 4.775753 6.014582 21 C 4.705668 8.671337 10.849012 6.086303 6.984075 22 C 6.079839 9.895200 11.647257 6.968420 7.880740 23 C 6.761811 10.171280 11.241198 6.770449 7.927217 24 C 6.292532 9.283543 9.956201 5.622408 7.086584 25 C 4.975482 7.970685 9.020266 4.493343 6.081311 26 C 5.263339 2.375052 3.621730 2.354660 2.987965 27 C 6.428250 3.623650 2.346411 2.639755 3.609296 28 C 7.596780 4.076498 1.343114 4.024023 4.611147 29 C 7.837150 3.615147 2.350154 4.937681 5.083939 30 C 6.916600 2.342672 3.607076 4.791020 4.661028 31 C 5.594133 1.355645 4.064272 3.681287 3.650161 32 H 8.046923 6.906694 6.694252 4.763988 3.122967 33 H 6.794745 3.377103 4.835748 4.215782 2.134117 34 H 4.161601 4.786117 5.730727 0.973011 3.195245 35 H 2.843258 2.284456 6.221941 3.357153 4.123623 36 H 2.455545 7.221176 10.627530 6.072955 6.861991 37 H 4.433609 8.669442 11.365011 6.585676 7.231970 38 H 6.779649 10.747038 12.685818 7.985789 8.719413 39 H 7.115157 9.733200 9.807723 5.809290 7.417603 40 H 4.913815 7.369486 8.028621 3.653817 5.604000 41 H 6.572846 4.511921 2.588202 2.239926 3.725705 42 H 8.870960 4.501753 2.593812 5.980609 6.045831 43 H 7.353997 2.554652 4.505634 5.760743 5.393329 44 H 4.149225 2.315768 6.132284 3.359946 2.077238 45 H 3.543665 3.851295 6.741792 2.720185 2.041907 46 H 4.205658 4.671963 5.519372 2.607636 5.160645 47 H 3.459134 4.408857 6.604739 3.934966 5.954760 48 H 4.606293 3.504179 4.906007 3.335972 5.241671 6 7 8 9 10 6 N 0.000000 7 N 2.262822 0.000000 8 N 4.438025 6.401938 0.000000 9 N 9.088614 11.167722 7.626004 0.000000 10 C 1.319733 1.359613 5.720155 9.854076 0.000000 11 C 2.204470 1.319982 5.631926 11.247041 2.086247 12 C 2.433155 3.601497 3.341414 9.961630 3.470142 13 C 3.306171 4.369697 2.963214 9.981933 4.272225 14 C 4.623765 5.866922 2.477574 10.042544 5.719719 15 C 5.744356 6.872848 3.189572 10.385555 6.753858 16 C 4.732977 6.423798 1.302194 8.886186 5.991782 17 C 6.054473 8.060142 2.304997 7.760278 7.372974 18 C 5.243435 7.356948 1.379661 6.862941 6.546641 19 C 8.164394 10.302946 6.483909 1.159554 9.016586 20 C 5.601459 7.831922 2.463572 5.388152 6.823123 21 C 6.484447 8.741253 3.725943 4.831381 7.668477 22 C 7.191157 9.445764 4.871026 3.508638 8.265025 23 C 7.117064 9.322233 5.080693 2.595416 8.091521 24 C 6.318660 8.471039 4.248454 3.510035 7.289318 25 C 5.509596 7.686382 2.869339 4.832993 6.614395 26 C 4.021015 4.288704 4.430558 11.332037 4.614775 27 C 4.375445 4.338799 5.202113 11.520994 4.700282 28 C 5.442442 4.879968 6.553649 12.839426 5.522772 29 C 6.130251 5.350264 7.220562 13.915426 6.201241 30 C 5.883227 5.305333 6.690169 13.768694 6.136051 31 C 4.895838 4.794620 5.357423 12.541314 5.391966 32 H 2.098248 2.150470 6.347056 9.555263 1.080561 33 H 3.232396 2.147280 6.114671 12.190753 3.146013 34 H 3.217450 4.945931 1.964802 8.148948 4.323174 35 H 5.105567 6.116454 3.316580 10.933054 6.145830 36 H 6.926610 8.961157 3.347274 7.715894 8.234738 37 H 6.849835 9.067261 4.064246 5.635304 8.062616 38 H 8.009617 10.249698 5.828142 3.489533 9.053952 39 H 6.582359 8.613307 4.889189 3.492230 7.426709 40 H 5.124184 7.181422 2.525853 5.646990 6.198269 41 H 4.167637 4.400679 4.954357 10.727724 4.498771 42 H 7.068211 6.059663 8.295870 14.920766 7.012679 43 H 6.677423 5.988168 7.446738 14.672415 6.908507 44 H 3.257079 3.978008 4.039740 10.875994 4.124093 45 H 2.506260 4.192725 2.725146 9.112240 3.743385 46 H 5.635286 6.887928 3.012376 9.666647 6.624493 47 H 6.648341 7.872272 3.492430 10.582261 7.722924 48 H 6.080569 6.863668 4.191970 11.344475 6.942675 11 12 13 14 15 11 C 0.000000 12 C 2.525235 0.000000 13 C 3.337759 1.553778 0.000000 14 C 4.763677 2.551263 1.564746 0.000000 15 C 5.836258 3.922334 2.560169 1.535468 0.000000 16 C 5.439732 2.968029 2.524487 1.506730 2.488334 17 C 7.223465 4.780627 4.818446 3.917562 4.682906 18 C 6.655295 4.355106 4.265225 3.671159 4.364068 19 C 10.294239 8.890757 8.903033 8.915257 9.287539 20 C 7.348846 5.316507 5.271554 4.934691 5.502054 21 C 8.319640 6.336659 6.501777 6.139987 6.792950 22 C 9.184859 7.408022 7.564959 7.337207 7.909579 23 C 9.181409 7.601464 7.600359 7.533004 7.951919 24 C 8.309998 6.776368 6.581923 6.594210 6.889369 25 C 7.350262 5.591036 5.333479 5.234406 5.577577 26 C 3.218731 2.511086 1.525918 2.538480 3.007634 27 C 3.592252 3.567752 2.531902 3.626800 3.679948 28 C 4.229778 4.701309 3.805628 4.778362 4.687572 29 C 4.545062 5.059793 4.349716 5.135289 5.136241 30 C 4.249592 4.377283 3.848675 4.432242 4.675503 31 C 3.592393 3.102152 2.562897 3.129949 3.640380 32 H 3.129319 4.455928 5.201629 6.626889 7.606986 33 H 1.080479 2.859803 3.524292 4.819976 5.835360 34 H 4.316012 2.640688 1.924568 2.507627 3.097697 35 H 4.892667 2.755721 2.167071 1.092272 2.154588 36 H 8.151656 5.740832 5.878055 4.954224 5.681556 37 H 8.563500 6.485503 6.788830 6.304071 7.070709 38 H 10.014789 8.261004 8.521477 8.266746 8.889933 39 H 8.558087 7.239241 6.927124 7.070525 7.228149 40 H 6.813709 5.123543 4.629181 4.612770 4.799680 41 H 3.884811 3.808355 2.722969 3.866079 3.823743 42 H 5.368798 6.104034 5.432540 6.187464 6.105267 43 H 4.911146 5.058646 4.697971 5.108418 5.392809 44 H 2.748310 1.090645 2.189873 2.817407 4.235120 45 H 3.312099 1.090301 2.180273 2.755356 4.192059 46 H 6.005115 4.217394 2.780040 2.168452 1.091858 47 H 6.797567 4.718208 3.511939 2.172654 1.092508 48 H 5.802036 4.243749 2.822926 2.173523 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.432462 0.000000 18 C 2.226883 1.365837 0.000000 19 C 7.736257 6.614117 5.703397 0.000000 20 C 3.596791 2.537525 1.474890 4.228600 0.000000 21 C 4.717190 3.035853 2.503713 3.720011 1.399951 22 C 5.973214 4.412292 3.775718 2.453618 2.420793 23 C 6.317226 5.202999 4.267545 1.435863 2.792738 24 C 5.538461 4.938219 3.764688 2.454687 2.420605 25 C 4.155711 3.755551 2.486725 3.721321 1.399536 26 C 3.868538 6.247709 5.757957 10.281468 6.763280 27 C 4.884833 7.249687 6.570583 10.535424 7.386981 28 C 6.140921 8.542103 7.924310 11.874488 8.768922 29 C 6.587588 8.993320 8.561220 12.911184 9.555758 30 C 5.875807 8.212278 7.960205 12.713770 9.089109 31 C 4.528867 6.846546 6.601471 11.465547 7.753689 32 H 6.781998 7.981267 7.066916 8.813225 7.132010 33 H 5.703929 7.625995 7.192038 11.207557 8.037290 34 H 2.483611 4.233996 3.213755 7.093681 3.805432 35 H 2.118803 4.263547 4.327407 9.792262 5.698399 36 H 3.491163 1.079699 2.207626 6.609226 2.938295 37 H 4.822518 2.755229 2.728742 4.585368 2.160490 38 H 6.860507 5.079041 4.649498 2.673687 3.403985 39 H 6.180239 5.874580 4.633542 2.675640 3.403740 40 H 3.777426 4.020919 2.685570 4.595179 2.150217 41 H 4.906801 7.156229 6.303209 9.785130 6.934110 42 H 7.653160 10.061012 9.639506 13.932275 10.628554 43 H 6.518888 8.767710 8.656149 13.599682 9.859213 44 H 3.365527 5.108908 4.957292 9.788955 6.062005 45 H 2.570455 3.931199 3.502924 8.027977 4.417002 46 H 2.773255 4.808614 4.210854 8.605798 5.114568 47 H 2.698722 4.496968 4.418758 9.474760 5.615810 48 H 3.440728 5.714818 5.416848 10.262406 6.546060 21 22 23 24 25 21 C 0.000000 22 C 1.385654 0.000000 23 C 2.407763 1.399385 0.000000 24 C 2.788113 2.425428 1.398827 0.000000 25 C 2.413654 2.788605 2.408046 1.386214 0.000000 26 C 8.017650 9.057364 9.017963 7.926343 6.721703 27 C 8.700943 9.608102 9.370649 8.166225 7.086482 28 C 10.083868 10.992024 10.733417 9.509769 8.453460 29 C 10.831452 11.838689 11.707789 10.541026 9.404183 30 C 10.298335 11.404719 11.435900 10.363966 9.139309 31 C 8.939667 10.069571 10.159339 9.137135 7.881021 32 H 7.886046 8.312641 8.033696 7.286544 6.805448 33 H 9.038547 9.990306 10.043132 9.152018 8.109645 34 H 5.123003 6.006041 5.842283 4.730435 3.553288 35 H 6.791167 8.060184 8.386873 7.536668 6.164015 36 H 2.942672 4.261127 5.270327 5.277761 4.277964 37 H 1.084526 2.133925 3.386037 3.872383 3.401097 38 H 2.147594 1.083901 2.156365 3.406839 3.872474 39 H 3.872067 3.406997 2.155899 1.083964 2.147947 40 H 3.394741 3.872150 3.391374 2.143117 1.083560 41 H 8.268205 9.061077 8.691224 7.433035 6.454136 42 H 11.910089 12.906650 12.748541 11.562489 10.446999 43 H 11.020073 12.178235 12.293520 11.269059 10.012259 44 H 6.998724 8.150010 8.470180 7.717385 6.494155 45 H 5.336895 6.425167 6.720928 6.018419 4.844246 46 H 6.472662 7.461090 7.333418 6.174118 4.941874 47 H 6.820069 7.978359 8.123141 7.151406 5.834732 48 H 7.850265 8.954179 8.949262 7.837155 6.553788 26 27 28 29 30 26 C 0.000000 27 C 1.393585 0.000000 28 C 2.405869 1.385431 0.000000 29 C 2.824288 2.428518 1.385226 0.000000 30 C 2.442673 2.786160 2.381625 1.390349 0.000000 31 C 1.394677 2.379056 2.721187 2.393641 1.384230 32 H 5.590232 5.539183 6.331739 7.098401 7.138945 33 H 3.028156 3.494139 3.868389 3.869253 3.442277 34 H 3.196536 3.605349 4.990074 5.874789 5.635262 35 H 2.754409 4.033270 4.992575 5.051091 4.098492 36 H 7.301196 8.324849 9.611794 10.031963 9.206151 37 H 8.311569 9.134901 10.502315 11.134721 10.477450 38 H 10.027851 10.623666 12.008024 12.823675 12.343473 39 H 8.156624 8.212984 9.505114 10.629901 10.593921 40 H 5.918294 6.167597 7.513791 8.515061 8.342188 41 H 2.145495 1.081681 2.146463 3.402997 3.867734 42 H 3.907265 3.403998 2.146860 1.083180 2.162704 43 H 3.409710 3.869094 3.378333 2.162678 1.083438 44 H 2.741966 3.982039 4.914252 4.969028 4.039325 45 H 3.459857 4.472821 5.691893 6.117316 5.422022 46 H 3.338086 3.679492 4.777532 5.489922 5.266514 47 H 4.013392 4.739651 5.667809 5.998985 5.441857 48 H 2.671360 3.198431 3.955903 4.281958 3.896962 31 32 33 34 35 31 C 0.000000 32 H 6.433124 0.000000 33 H 2.987937 4.160284 0.000000 34 H 4.436037 4.957892 4.884664 0.000000 35 H 2.823917 7.126694 4.746007 3.507707 0.000000 36 H 7.843306 8.794540 8.560854 5.273855 5.208767 37 H 9.097855 8.347479 9.217853 5.653887 6.801576 38 H 10.994225 9.058454 10.825428 7.026900 8.926817 39 H 9.442180 7.333129 9.424423 5.011313 8.075899 40 H 7.141163 6.456463 7.531042 2.774688 5.626126 41 H 3.366781 5.194472 4.065693 3.162310 4.514506 42 H 3.386779 7.862992 4.631223 6.927723 6.058929 43 H 2.135365 7.929788 3.974166 6.557562 4.573318 44 H 2.804206 5.158101 2.719284 3.627543 2.577103 45 H 4.104376 4.589807 3.806122 2.532822 3.065113 46 H 4.274180 7.370325 6.159319 2.667836 3.060718 47 H 4.447377 8.573586 6.764838 3.916106 2.513875 48 H 3.096425 7.838072 5.638257 3.756986 2.473911 36 37 38 39 40 36 H 0.000000 37 H 2.339282 0.000000 38 H 4.727935 2.459123 0.000000 39 H 6.287929 4.956295 4.301180 0.000000 40 H 4.743370 4.296792 4.956027 2.473485 0.000000 41 H 8.232473 8.814122 10.099522 7.376760 5.489045 42 H 11.095545 12.217868 13.895921 11.611349 9.538436 43 H 9.711949 11.114787 13.084466 11.552008 9.257804 44 H 6.001485 7.001636 8.946556 8.241458 6.075239 45 H 4.839835 5.442120 7.238423 6.592880 4.551213 46 H 5.818248 6.908198 8.488109 6.396565 4.054907 47 H 5.387066 7.008830 8.912255 7.564044 5.164884 48 H 6.711256 8.129057 9.944374 8.100700 5.712623 41 42 43 44 45 41 H 0.000000 42 H 4.287448 0.000000 43 H 4.950742 2.519996 0.000000 44 H 4.467133 5.965312 4.517652 0.000000 45 H 4.545591 7.172196 6.074861 1.772733 0.000000 46 H 3.510925 6.451199 6.104493 4.765616 4.403252 47 H 4.902104 6.919959 6.027783 4.919326 4.846589 48 H 3.547645 5.184510 4.601374 4.430721 4.750555 46 47 48 46 H 0.000000 47 H 1.776494 0.000000 48 H 1.773950 1.771567 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327622 0.0729340 0.0654021 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.8345555717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.7921339849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.007804 0.000627 0.003000 Rot= 1.000000 0.000134 -0.000107 0.000103 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 7.11D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3669 3470. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3669 3470. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98712815 A.U. after 10 cycles NFock= 10 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 -0.000172166 0.000125707 -0.000061419 2 9 -0.000404462 -0.000142069 0.000054618 3 9 -0.000539747 0.000171695 0.000279968 4 8 -0.000973548 -0.000361335 0.000718205 5 7 -0.000574999 -0.000752543 0.000207831 6 7 -0.000075327 0.000065326 -0.000129346 7 7 -0.000471027 -0.000300993 0.000049673 8 7 0.000015486 0.000132374 -0.000326790 9 7 -0.000252086 0.000116066 -0.000152229 10 6 0.000086011 0.000104449 -0.000097723 11 6 0.000561611 0.000489324 0.000062707 12 6 0.000512255 0.000207903 0.000207636 13 6 0.000246135 0.000012525 0.000127259 14 6 0.000322128 0.000070386 0.000067182 15 6 -0.000005509 -0.000005256 0.000052238 16 6 0.000234616 -0.000263453 0.000061411 17 6 -0.000034853 0.000094030 0.000023855 18 6 0.000178272 -0.000084063 -0.000180386 19 6 0.000400527 -0.000200582 0.000233482 20 6 0.000067137 0.000006025 -0.000001013 21 6 0.000200602 -0.000149111 -0.000203848 22 6 0.000004640 0.000031312 -0.000399369 23 6 0.000068491 -0.000047256 0.000133488 24 6 -0.000408514 0.000155857 0.000153860 25 6 -0.000112084 0.000031410 0.000110547 26 6 0.000071021 0.000026804 -0.000181770 27 6 -0.000093728 -0.000124425 -0.000048365 28 6 0.000570682 -0.000151933 -0.000426689 29 6 -0.000009975 -0.000004852 0.000047302 30 6 0.000033576 -0.000041215 0.000047633 31 6 0.000218929 0.000060100 -0.000141223 32 1 -0.000001902 0.000010653 -0.000007005 33 1 0.000006109 -0.000037200 -0.000132262 34 1 0.000311072 0.000353248 -0.000265732 35 1 -0.000124662 0.000297710 -0.000149089 36 1 0.000033983 -0.000012238 -0.000007111 37 1 -0.000065738 0.000084911 -0.000033470 38 1 0.000113558 -0.000050254 0.000041709 39 1 0.000043107 -0.000015996 0.000097914 40 1 -0.000090081 0.000075164 -0.000026302 41 1 -0.000026718 0.000101142 0.000035258 42 1 0.000067185 -0.000036038 0.000014386 43 1 -0.000058318 0.000003778 0.000045217 44 1 -0.000009380 -0.000033132 -0.000066072 45 1 0.000080141 -0.000020409 0.000158395 46 1 0.000015430 0.000063683 -0.000010724 47 1 -0.000030078 -0.000076626 0.000010361 48 1 0.000072196 0.000019397 0.000005805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973548 RMS 0.000222239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000683696 RMS 0.000156097 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= -3.72D-05 DEPred=-5.38D-05 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 2.5227D-01 2.5423D-01 Trust test= 6.92D-01 RLast= 8.47D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00299 0.00601 0.00707 0.00881 Eigenvalues --- 0.01099 0.01110 0.01286 0.01535 0.01606 Eigenvalues --- 0.01656 0.01689 0.01738 0.01797 0.01947 Eigenvalues --- 0.02045 0.02107 0.02113 0.02157 0.02163 Eigenvalues --- 0.02192 0.02192 0.02204 0.02208 0.02217 Eigenvalues --- 0.02221 0.02228 0.02242 0.02251 0.02260 Eigenvalues --- 0.02263 0.02272 0.02279 0.02377 0.02465 Eigenvalues --- 0.02526 0.02561 0.02960 0.04212 0.04536 Eigenvalues --- 0.05037 0.05370 0.05432 0.05600 0.05619 Eigenvalues --- 0.05877 0.06561 0.07716 0.09485 0.12622 Eigenvalues --- 0.15642 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16054 0.16380 0.17214 Eigenvalues --- 0.17726 0.18764 0.20585 0.22000 0.22197 Eigenvalues --- 0.22492 0.22739 0.23127 0.23508 0.23716 Eigenvalues --- 0.23844 0.24287 0.24627 0.24930 0.24994 Eigenvalues --- 0.24996 0.25000 0.25000 0.25045 0.25718 Eigenvalues --- 0.26227 0.26741 0.27884 0.28923 0.29252 Eigenvalues --- 0.30817 0.31014 0.32988 0.34490 0.34537 Eigenvalues --- 0.34619 0.34639 0.34750 0.34920 0.35136 Eigenvalues --- 0.35403 0.35483 0.35504 0.35557 0.35568 Eigenvalues --- 0.35610 0.35684 0.35856 0.35938 0.36043 Eigenvalues --- 0.36803 0.39953 0.40381 0.42013 0.42588 Eigenvalues --- 0.43236 0.43264 0.45140 0.45835 0.46388 Eigenvalues --- 0.46796 0.46864 0.46958 0.47165 0.47589 Eigenvalues --- 0.47947 0.48057 0.48248 0.49929 0.51948 Eigenvalues --- 0.53035 0.53669 0.54045 0.56820 0.59507 Eigenvalues --- 0.62915 0.64411 1.28481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.23562697D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.43787 0.18715 0.10861 0.12213 0.14424 Iteration 1 RMS(Cart)= 0.00962439 RMS(Int)= 0.00002427 Iteration 2 RMS(Cart)= 0.00003977 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27873 0.00002 0.00094 -0.00072 0.00022 3.27895 R2 3.24782 0.00008 0.00017 0.00011 0.00029 3.24811 R3 2.56180 0.00032 0.00040 0.00007 0.00047 2.56227 R4 2.53812 -0.00063 -0.00132 0.00028 -0.00104 2.53708 R5 2.65122 -0.00045 -0.00112 0.00022 -0.00090 2.65032 R6 1.83873 -0.00043 -0.00103 0.00038 -0.00065 1.83808 R7 2.55502 -0.00011 0.00013 -0.00039 -0.00027 2.55475 R8 2.54234 0.00032 0.00076 -0.00008 0.00069 2.54303 R9 2.73325 -0.00062 -0.00105 -0.00036 -0.00141 2.73184 R10 2.49393 0.00003 -0.00012 0.00009 -0.00002 2.49391 R11 2.56930 -0.00015 -0.00005 -0.00015 -0.00019 2.56910 R12 2.49440 -0.00048 -0.00073 -0.00022 -0.00095 2.49346 R13 2.46079 -0.00034 -0.00046 0.00007 -0.00039 2.46040 R14 2.60718 -0.00022 -0.00010 -0.00025 -0.00035 2.60684 R15 2.19124 -0.00031 -0.00012 -0.00007 -0.00019 2.19105 R16 2.04196 -0.00001 0.00000 -0.00008 -0.00008 2.04188 R17 2.04181 0.00008 0.00011 0.00006 0.00017 2.04198 R18 2.93621 -0.00006 0.00025 -0.00057 -0.00032 2.93589 R19 2.06102 0.00000 0.00012 0.00010 0.00022 2.06124 R20 2.06037 0.00015 0.00015 0.00024 0.00038 2.06075 R21 2.95694 -0.00068 -0.00034 -0.00083 -0.00117 2.95577 R22 2.88357 0.00020 0.00042 -0.00010 0.00033 2.88390 R23 2.90161 -0.00003 -0.00013 0.00011 -0.00002 2.90159 R24 2.84731 -0.00053 -0.00034 -0.00059 -0.00094 2.84637 R25 2.06410 0.00030 0.00024 0.00021 0.00045 2.06455 R26 2.06331 -0.00002 -0.00008 0.00003 -0.00005 2.06326 R27 2.06454 0.00007 0.00003 0.00015 0.00017 2.06471 R28 2.06414 0.00000 0.00008 -0.00012 -0.00004 2.06410 R29 2.58106 0.00014 0.00004 0.00010 0.00015 2.58120 R30 2.04034 -0.00002 0.00000 -0.00006 -0.00006 2.04028 R31 2.78714 -0.00006 -0.00013 0.00000 -0.00013 2.78701 R32 2.71339 0.00018 0.00006 0.00030 0.00036 2.71374 R33 2.64552 -0.00026 -0.00017 -0.00029 -0.00047 2.64506 R34 2.64474 -0.00033 -0.00012 -0.00045 -0.00056 2.64418 R35 2.61851 0.00001 -0.00016 0.00017 0.00001 2.61852 R36 2.04946 0.00008 0.00013 0.00005 0.00017 2.04963 R37 2.64445 -0.00022 -0.00001 -0.00038 -0.00039 2.64406 R38 2.04828 0.00002 0.00009 -0.00004 0.00005 2.04833 R39 2.64340 -0.00018 -0.00007 -0.00025 -0.00032 2.64308 R40 2.61957 0.00004 -0.00016 0.00023 0.00007 2.61963 R41 2.04840 0.00001 0.00010 -0.00008 0.00002 2.04841 R42 2.04763 0.00001 0.00003 0.00001 0.00004 2.04767 R43 2.63349 0.00000 0.00002 -0.00010 -0.00008 2.63341 R44 2.63556 0.00004 -0.00006 0.00014 0.00007 2.63563 R45 2.61809 0.00007 0.00022 -0.00012 0.00011 2.61819 R46 2.04408 -0.00006 -0.00004 -0.00003 -0.00007 2.04401 R47 2.61770 -0.00006 0.00020 -0.00024 -0.00004 2.61766 R48 2.62738 0.00005 -0.00010 0.00016 0.00006 2.62744 R49 2.04691 -0.00002 0.00004 -0.00007 -0.00003 2.04688 R50 2.61581 -0.00009 -0.00007 -0.00008 -0.00014 2.61567 R51 2.04740 0.00003 0.00003 0.00003 0.00006 2.04746 A1 1.56286 -0.00028 -0.00025 -0.00038 -0.00063 1.56224 A2 1.86393 0.00026 0.00104 0.00099 0.00203 1.86595 A3 1.91326 -0.00012 -0.00068 0.00070 0.00002 1.91328 A4 2.10762 0.00007 -0.00089 0.00053 -0.00036 2.10726 A5 2.26000 0.00005 0.00141 -0.00111 0.00030 2.26030 A6 1.78635 0.00002 0.00079 -0.00123 -0.00043 1.78592 A7 1.78459 0.00015 0.00079 -0.00089 -0.00010 1.78448 A8 1.95892 -0.00013 -0.00019 -0.00003 -0.00022 1.95870 A9 2.01128 -0.00004 -0.00082 0.00128 0.00046 2.01174 A10 2.12186 0.00003 0.00052 -0.00070 -0.00018 2.12167 A11 2.15003 0.00001 0.00030 -0.00058 -0.00028 2.14975 A12 1.92926 0.00001 -0.00008 0.00013 0.00005 1.92931 A13 2.14416 0.00002 -0.00031 0.00039 0.00009 2.14424 A14 2.20973 -0.00002 0.00040 -0.00052 -0.00012 2.20961 A15 1.95536 -0.00018 -0.00046 -0.00011 -0.00057 1.95480 A16 1.90451 0.00010 0.00151 -0.00115 0.00036 1.90487 A17 1.85642 0.00000 -0.00056 0.00034 -0.00022 1.85620 A18 1.93013 -0.00002 -0.00073 0.00003 -0.00070 1.92943 A19 1.91728 0.00011 0.00031 0.00028 0.00059 1.91787 A20 1.89798 0.00001 -0.00004 0.00063 0.00059 1.89857 A21 1.91601 -0.00026 0.00058 -0.00081 -0.00023 1.91578 A22 1.93041 -0.00007 -0.00124 0.00024 -0.00100 1.92941 A23 1.86649 0.00030 0.00039 0.00040 0.00079 1.86728 A24 1.91619 0.00020 0.00029 -0.00033 -0.00004 1.91614 A25 1.90667 0.00022 0.00003 0.00062 0.00065 1.90732 A26 1.92740 -0.00038 -0.00004 -0.00009 -0.00014 1.92726 A27 1.94319 0.00015 -0.00077 0.00053 -0.00024 1.94295 A28 1.92928 -0.00035 -0.00119 -0.00082 -0.00201 1.92727 A29 1.88447 -0.00001 0.00050 -0.00021 0.00029 1.88476 A30 1.91558 0.00000 0.00044 -0.00094 -0.00050 1.91507 A31 1.90224 -0.00002 0.00052 0.00067 0.00119 1.90343 A32 1.88780 0.00025 0.00057 0.00082 0.00139 1.88919 A33 1.92163 -0.00008 -0.00068 0.00000 -0.00067 1.92096 A34 1.92676 0.00008 0.00045 0.00019 0.00063 1.92739 A35 1.92818 -0.00003 -0.00011 0.00007 -0.00004 1.92813 A36 1.89952 0.00001 0.00033 -0.00019 0.00013 1.89966 A37 1.89579 0.00000 -0.00023 -0.00017 -0.00040 1.89539 A38 1.89123 0.00002 0.00025 0.00010 0.00035 1.89158 A39 1.98391 0.00035 0.00017 0.00046 0.00063 1.98454 A40 2.14165 0.00032 -0.00080 0.00104 0.00024 2.14189 A41 2.15749 -0.00067 0.00065 -0.00147 -0.00082 2.15667 A42 1.92605 0.00006 -0.00011 0.00039 0.00029 1.92634 A43 2.11142 0.00000 0.00063 -0.00050 0.00014 2.11156 A44 2.24549 -0.00006 -0.00055 0.00012 -0.00043 2.24506 A45 1.99291 0.00000 0.00038 -0.00045 -0.00006 1.99285 A46 2.08183 0.00000 -0.00018 0.00013 -0.00005 2.08179 A47 2.20838 0.00001 -0.00021 0.00032 0.00011 2.20849 A48 2.11370 0.00006 0.00023 0.00007 0.00030 2.11400 A49 2.09038 0.00004 -0.00012 0.00019 0.00007 2.09045 A50 2.07910 -0.00010 -0.00011 -0.00026 -0.00037 2.07874 A51 2.10649 0.00007 0.00005 0.00017 0.00022 2.10671 A52 2.09949 -0.00011 -0.00033 -0.00019 -0.00052 2.09897 A53 2.07705 0.00004 0.00027 0.00002 0.00029 2.07733 A54 2.08843 0.00013 0.00028 0.00019 0.00047 2.08891 A55 2.10031 0.00006 0.00032 0.00015 0.00047 2.10078 A56 2.09439 -0.00020 -0.00060 -0.00034 -0.00094 2.09346 A57 2.09179 0.00014 0.00020 0.00022 0.00041 2.09221 A58 2.09398 0.00016 0.00037 0.00022 0.00059 2.09456 A59 2.09741 -0.00030 -0.00056 -0.00044 -0.00100 2.09641 A60 2.08884 0.00020 0.00044 0.00030 0.00074 2.08958 A61 2.09437 -0.00021 -0.00062 -0.00034 -0.00096 2.09341 A62 2.09998 0.00001 0.00018 0.00004 0.00022 2.10020 A63 2.10604 -0.00001 -0.00011 0.00004 -0.00007 2.10597 A64 2.08458 -0.00012 -0.00052 -0.00012 -0.00064 2.08395 A65 2.09256 0.00012 0.00063 0.00008 0.00070 2.09326 A66 2.09807 0.00014 0.00020 -0.00031 -0.00011 2.09796 A67 2.14025 -0.00015 -0.00025 0.00024 -0.00001 2.14024 A68 2.04433 0.00001 0.00006 0.00007 0.00014 2.04447 A69 2.09320 0.00001 0.00020 -0.00012 0.00008 2.09328 A70 2.08813 -0.00004 -0.00045 0.00010 -0.00035 2.08778 A71 2.10183 0.00003 0.00024 0.00002 0.00025 2.10208 A72 2.07020 0.00011 0.00053 -0.00012 0.00041 2.07061 A73 2.07584 -0.00005 0.00001 -0.00013 -0.00012 2.07572 A74 2.13714 -0.00006 -0.00054 0.00025 -0.00029 2.13685 A75 2.06298 0.00004 0.00040 -0.00018 0.00022 2.06320 A76 2.10073 -0.00010 -0.00075 0.00018 -0.00057 2.10016 A77 2.11948 0.00006 0.00036 -0.00001 0.00035 2.11983 A78 2.08118 0.00001 -0.00007 0.00009 0.00002 2.08120 A79 2.11907 0.00006 0.00042 -0.00005 0.00037 2.11944 A80 2.08293 -0.00007 -0.00034 -0.00004 -0.00039 2.08254 A81 2.08443 0.00003 0.00014 0.00016 0.00030 2.08474 A82 2.05115 -0.00001 -0.00009 -0.00002 -0.00011 2.05104 A83 2.14754 -0.00002 -0.00004 -0.00012 -0.00017 2.14737 A84 3.14176 -0.00012 -0.00107 -0.00119 -0.00226 3.13950 A85 3.14300 0.00003 0.00074 -0.00111 -0.00037 3.14263 D1 0.00001 0.00000 0.00026 -0.00207 -0.00181 -0.00180 D2 3.12470 0.00004 0.00244 -0.00043 0.00202 3.12672 D3 0.00860 -0.00002 -0.00060 0.00157 0.00098 0.00958 D4 -3.11186 0.00001 0.00062 0.00052 0.00114 -3.11072 D5 1.22785 -0.00026 -0.01469 0.00600 -0.00868 1.21917 D6 -0.88931 -0.00029 -0.01463 0.00679 -0.00783 -0.89714 D7 -2.98878 0.00004 -0.01411 0.00653 -0.00758 -2.99636 D8 0.00667 -0.00001 0.00010 0.00021 0.00031 0.00698 D9 3.08205 0.00000 -0.00203 0.00182 -0.00022 3.08183 D10 -0.00846 0.00001 -0.00014 0.00001 -0.00013 -0.00860 D11 3.14067 -0.00006 -0.00133 -0.00075 -0.00208 3.13859 D12 -3.07632 0.00001 0.00237 -0.00187 0.00049 -3.07582 D13 0.07281 -0.00007 0.00118 -0.00263 -0.00145 0.07136 D14 -1.60187 -0.00005 -0.00399 0.00183 -0.00216 -1.60403 D15 2.53793 0.00004 -0.00382 0.00267 -0.00115 2.53678 D16 0.49329 -0.00002 -0.00424 0.00233 -0.00191 0.49139 D17 1.45888 -0.00004 -0.00672 0.00389 -0.00283 1.45605 D18 -0.68450 0.00004 -0.00654 0.00473 -0.00182 -0.68632 D19 -2.72914 -0.00002 -0.00696 0.00438 -0.00258 -2.73172 D20 -0.00299 0.00000 -0.00002 -0.00038 -0.00040 -0.00339 D21 3.13186 0.00000 -0.00024 0.00016 -0.00008 3.13177 D22 -0.00185 0.00001 -0.00006 0.00039 0.00033 -0.00152 D23 -3.13657 0.00001 0.00016 -0.00016 0.00000 -3.13656 D24 0.00609 -0.00001 0.00012 -0.00023 -0.00010 0.00599 D25 3.13979 0.00006 0.00136 0.00057 0.00193 -3.14146 D26 -0.00865 0.00002 0.00016 0.00196 0.00212 -0.00653 D27 -3.13316 -0.00003 -0.00204 0.00027 -0.00176 -3.13492 D28 0.01572 -0.00003 -0.00064 -0.00072 -0.00136 0.01436 D29 -3.13731 -0.00002 -0.00069 -0.00064 -0.00132 -3.13863 D30 0.92688 0.00016 0.00052 0.00109 0.00160 0.92848 D31 3.05256 0.00003 -0.00046 0.00065 0.00019 3.05275 D32 -1.11466 -0.00018 -0.00031 0.00071 0.00040 -1.11425 D33 3.05568 0.00014 0.00161 -0.00044 0.00118 3.05686 D34 -1.10183 0.00001 0.00064 -0.00087 -0.00023 -1.10206 D35 1.01415 -0.00020 0.00079 -0.00081 -0.00002 1.01412 D36 -1.13239 0.00020 0.00130 0.00055 0.00185 -1.13054 D37 0.99328 0.00008 0.00033 0.00011 0.00044 0.99372 D38 3.10926 -0.00013 0.00047 0.00018 0.00065 3.10991 D39 -1.03082 -0.00013 -0.00145 -0.00099 -0.00244 -1.03326 D40 1.10312 -0.00028 -0.00225 -0.00239 -0.00464 1.09848 D41 -3.11829 -0.00018 -0.00194 -0.00199 -0.00393 -3.12222 D42 3.13531 0.00011 -0.00156 0.00008 -0.00148 3.13384 D43 -1.01393 -0.00003 -0.00236 -0.00132 -0.00369 -1.01761 D44 1.04785 0.00006 -0.00206 -0.00092 -0.00298 1.04487 D45 1.03184 -0.00005 -0.00176 -0.00041 -0.00216 1.02968 D46 -3.11740 -0.00019 -0.00256 -0.00181 -0.00437 -3.12177 D47 -1.05562 -0.00010 -0.00225 -0.00141 -0.00366 -1.05929 D48 -0.02459 -0.00016 -0.00854 -0.00185 -0.01039 -0.03498 D49 -3.13007 -0.00024 -0.00910 -0.00192 -0.01102 -3.14109 D50 2.04804 -0.00018 -0.00761 -0.00225 -0.00986 2.03818 D51 -1.05744 -0.00027 -0.00818 -0.00232 -0.01049 -1.06793 D52 -2.12599 -0.00003 -0.00726 -0.00233 -0.00959 -2.13558 D53 1.05171 -0.00012 -0.00783 -0.00239 -0.01022 1.04150 D54 1.00684 -0.00016 -0.00108 -0.00261 -0.00369 1.00315 D55 3.10452 -0.00015 -0.00083 -0.00272 -0.00355 3.10097 D56 -1.08710 -0.00009 -0.00030 -0.00244 -0.00273 -1.08984 D57 -1.13499 0.00018 0.00065 -0.00127 -0.00063 -1.13562 D58 0.96268 0.00019 0.00090 -0.00139 -0.00049 0.96220 D59 3.05425 0.00025 0.00143 -0.00111 0.00033 3.05458 D60 3.08372 -0.00011 -0.00061 -0.00211 -0.00272 3.08100 D61 -1.10179 -0.00009 -0.00035 -0.00223 -0.00258 -1.10437 D62 0.98977 -0.00004 0.00018 -0.00195 -0.00176 0.98801 D63 2.37697 -0.00008 -0.00161 -0.00242 -0.00403 2.37294 D64 -0.78321 -0.00003 0.00079 -0.00059 0.00020 -0.78302 D65 -1.75617 -0.00013 -0.00308 -0.00295 -0.00603 -1.76219 D66 1.36683 -0.00008 -0.00068 -0.00112 -0.00180 1.36503 D67 0.31723 -0.00001 -0.00187 -0.00219 -0.00406 0.31317 D68 -2.84295 0.00004 0.00053 -0.00036 0.00016 -2.84279 D69 -0.01538 0.00003 0.00082 -0.00084 -0.00003 -0.01541 D70 3.13862 0.00002 0.00087 -0.00094 -0.00007 3.13856 D71 3.10302 0.00000 -0.00050 0.00030 -0.00020 3.10282 D72 -0.02616 -0.00001 -0.00045 0.00021 -0.00024 -0.02640 D73 2.82792 0.00000 -0.00152 0.00165 0.00013 2.82805 D74 -0.31233 0.00000 -0.00184 0.00169 -0.00015 -0.31249 D75 -0.32666 0.00002 -0.00157 0.00175 0.00017 -0.32648 D76 2.81627 0.00001 -0.00190 0.00179 -0.00011 2.81616 D77 3.13063 -0.00001 -0.00074 0.00022 -0.00052 3.13011 D78 -0.03048 -0.00003 -0.00118 -0.00002 -0.00120 -0.03168 D79 -0.01229 -0.00001 -0.00042 0.00018 -0.00024 -0.01253 D80 3.10979 -0.00002 -0.00086 -0.00006 -0.00092 3.10887 D81 -3.13430 0.00001 0.00071 -0.00010 0.00061 -3.13369 D82 0.00171 0.00002 0.00086 0.00001 0.00087 0.00258 D83 0.00861 0.00001 0.00039 -0.00006 0.00033 0.00894 D84 -3.13857 0.00002 0.00054 0.00005 0.00059 -3.13798 D85 0.00735 0.00000 0.00008 -0.00017 -0.00009 0.00726 D86 3.13894 -0.00001 -0.00001 -0.00022 -0.00023 3.13871 D87 -3.11497 0.00002 0.00052 0.00007 0.00059 -3.11438 D88 0.01662 0.00001 0.00043 0.00002 0.00045 0.01707 D89 3.13926 0.00001 0.00039 -0.00002 0.00036 3.13963 D90 0.00136 0.00001 0.00029 0.00004 0.00033 0.00170 D91 0.00764 0.00001 0.00048 0.00002 0.00050 0.00814 D92 -3.13026 0.00001 0.00038 0.00009 0.00047 -3.12979 D93 3.14030 0.00000 -0.00041 0.00014 -0.00027 3.14003 D94 0.00130 -0.00001 -0.00047 -0.00005 -0.00053 0.00077 D95 -0.00499 0.00000 -0.00032 0.00007 -0.00024 -0.00523 D96 3.13919 -0.00001 -0.00038 -0.00012 -0.00050 3.13870 D97 -0.00006 0.00000 -0.00003 -0.00006 -0.00009 -0.00016 D98 -3.13605 -0.00001 -0.00018 -0.00017 -0.00035 -3.13639 D99 3.13893 0.00000 0.00003 0.00013 0.00016 3.13909 D100 0.00295 0.00000 -0.00012 0.00002 -0.00009 0.00286 D101 -3.10689 -0.00002 0.00025 -0.00044 -0.00019 -3.10708 D102 0.02715 -0.00008 -0.00110 -0.00049 -0.00159 0.02556 D103 0.00053 0.00006 0.00078 -0.00038 0.00040 0.00093 D104 3.13456 0.00000 -0.00057 -0.00042 -0.00099 3.13357 D105 -0.02372 -0.00013 -0.00151 -0.00076 -0.00227 -0.02598 D106 3.10498 0.00004 -0.00050 0.00089 0.00039 3.10538 D107 -3.13024 -0.00022 -0.00206 -0.00082 -0.00288 -3.13312 D108 -0.00154 -0.00005 -0.00105 0.00083 -0.00022 -0.00176 D109 3.14044 -0.00002 -0.00015 0.00015 0.00000 3.14044 D110 0.00070 -0.00003 0.00005 -0.00026 -0.00020 0.00049 D111 0.00647 0.00004 0.00121 0.00020 0.00141 0.00788 D112 -3.13328 0.00003 0.00142 -0.00021 0.00121 -3.13207 D113 -3.14069 -0.00003 -0.00046 0.00005 -0.00041 -3.14110 D114 -0.00084 0.00001 -0.00005 -0.00002 -0.00007 -0.00090 D115 -0.00095 -0.00002 -0.00066 0.00046 -0.00020 -0.00115 D116 3.13890 0.00001 -0.00025 0.00039 0.00014 3.13904 D117 -0.00003 0.00004 0.00041 -0.00002 0.00039 0.00035 D118 3.14026 0.00008 0.00087 0.00014 0.00101 3.14127 D119 -3.13987 0.00000 -0.00001 0.00005 0.00004 -3.13982 D120 0.00042 0.00004 0.00045 0.00021 0.00066 0.00109 D121 3.13024 0.00017 0.00145 0.00098 0.00243 3.13267 D122 0.00131 0.00000 0.00046 -0.00064 -0.00018 0.00112 D123 -0.01008 0.00013 0.00100 0.00083 0.00182 -0.00826 D124 -3.13901 -0.00004 0.00000 -0.00079 -0.00079 -3.13980 Item Value Threshold Converged? Maximum Force 0.000684 0.000002 NO RMS Force 0.000156 0.000001 NO Maximum Displacement 0.044118 0.000006 NO RMS Displacement 0.009627 0.000004 NO Predicted change in Energy=-1.738767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993347 7.914847 6.665065 2 9 0 -2.028096 10.804344 2.837030 3 9 0 2.390942 9.501916 -0.017397 4 8 0 1.072724 8.395700 4.446797 5 7 0 1.122553 11.152449 5.094207 6 7 0 2.130331 10.886323 5.955158 7 7 0 2.741419 12.498147 4.488864 8 7 0 -0.506761 7.361279 6.483715 9 7 0 3.786866 4.299713 11.993927 10 6 0 3.072232 11.718226 5.552139 11 6 0 1.508290 12.107606 4.228284 12 6 0 -0.106393 10.392421 5.137609 13 6 0 -0.067598 9.168062 4.182029 14 6 0 -1.364421 8.312785 4.364360 15 6 0 -1.367793 7.096922 3.426656 16 6 0 -1.494574 7.853415 5.792917 17 6 0 -2.209039 7.228669 8.031954 18 6 0 -0.888233 7.009136 7.761774 19 6 0 2.998571 4.760574 11.279417 20 6 0 0.112897 6.437419 8.681544 21 6 0 -0.106428 6.410649 10.063698 22 6 0 0.834143 5.859135 10.918810 23 6 0 2.019933 5.330936 10.396693 24 6 0 2.254774 5.361779 9.018235 25 6 0 1.305208 5.912080 8.171368 26 6 0 0.049711 9.656930 2.741125 27 6 0 1.175366 9.340665 1.982945 28 6 0 1.294992 9.821596 0.689125 29 6 0 0.327742 10.619835 0.100880 30 6 0 -0.800837 10.942196 0.846233 31 6 0 -0.918413 10.459744 2.138247 32 1 0 4.031632 11.768754 6.046622 33 1 0 0.866136 12.481784 3.443897 34 1 0 0.935342 7.976217 5.313541 35 1 0 -2.222555 8.946831 4.129469 36 1 0 -2.757519 7.010205 8.935904 37 1 0 -1.010289 6.840009 10.482125 38 1 0 0.659824 5.843710 11.988520 39 1 0 3.175587 4.954211 8.617000 40 1 0 1.481483 5.933377 7.102433 41 1 0 1.954793 8.726694 2.413623 42 1 0 0.457359 10.979150 -0.912696 43 1 0 -1.589343 11.563011 0.437881 44 1 0 -0.941312 11.047835 4.886398 45 1 0 -0.222564 10.055136 6.168115 46 1 0 -0.482657 6.483301 3.605802 47 1 0 -2.259247 6.487999 3.594871 48 1 0 -1.362798 7.419285 2.383047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892316 0.000000 3 F 8.727236 5.419591 0.000000 4 O 4.656701 4.243584 4.784395 0.000000 5 N 5.467201 3.891351 5.519200 2.832188 0.000000 6 N 5.965376 5.198265 6.136441 3.097884 1.351916 7 N 7.657025 5.324077 5.422787 4.429039 2.190450 8 N 2.553906 5.240942 7.432595 2.777380 4.354121 9 N 9.350789 12.648035 13.163716 9.005712 10.082891 10 C 7.245380 5.849815 6.032902 4.032243 2.081118 11 C 6.616786 4.017475 5.059100 3.743756 1.345712 12 C 4.099512 3.025770 5.796875 2.419594 1.445626 13 C 4.036833 2.886173 4.877607 1.402491 2.487232 14 C 2.846928 2.996844 5.892077 2.439948 3.844660 15 C 3.714663 3.811645 5.636806 2.946801 5.042802 16 C 1.735147 4.210689 7.181541 2.949090 4.268627 17 C 1.718826 6.309154 9.545654 4.998528 5.926712 18 C 2.540588 6.321076 8.802411 4.093530 5.322238 19 C 8.194190 11.535529 12.266521 7.975445 9.090233 20 C 3.987196 7.603435 9.500116 4.763320 6.009983 21 C 4.706126 8.673068 10.836110 6.072925 6.977887 22 C 6.080294 9.897609 11.631599 6.955432 7.875808 23 C 6.762738 10.173163 11.224438 6.759531 7.925381 24 C 6.292721 9.282876 9.939915 5.612483 7.086027 25 C 4.975701 7.968710 9.006754 4.482728 6.079783 26 C 5.262353 2.375508 3.621441 2.355117 2.987401 27 C 6.429104 3.624085 2.346272 2.640845 3.600737 28 C 7.598513 4.077034 1.342563 4.025255 4.604960 29 C 7.838056 3.615320 2.349579 4.938498 5.084164 30 C 6.915978 2.342742 3.606621 4.791548 4.667860 31 C 5.592310 1.355893 4.063995 3.681617 3.658290 32 H 8.036504 6.924729 6.678529 4.763619 3.122446 33 H 6.791793 3.399805 4.815101 4.212430 2.134574 34 H 4.155115 4.786792 5.732838 0.972669 3.189296 35 H 2.844004 2.271248 6.228079 3.356085 4.121313 36 H 2.455748 7.219682 10.624352 6.061554 6.853596 37 H 4.433705 8.671756 11.353152 6.571476 7.223282 38 H 6.780445 10.750933 12.669699 7.972498 8.713689 39 H 7.115558 9.731929 9.790307 5.801420 7.419109 40 H 4.913412 7.364586 8.015832 3.644519 5.603616 41 H 6.574036 4.512129 2.588639 2.240848 3.709776 42 H 8.872417 4.502055 2.592782 5.981392 6.046106 43 H 7.352425 2.554212 4.505337 5.761065 5.404102 44 H 4.146096 2.332444 6.127070 3.359079 2.076937 45 H 3.536246 3.862303 6.737731 2.719271 2.041253 46 H 4.208561 4.653043 5.522424 2.604564 5.156839 47 H 3.464230 4.388461 6.614865 3.932828 5.953291 48 H 4.608683 3.479561 4.918337 3.338296 5.240599 6 7 8 9 10 6 N 0.000000 7 N 2.263056 0.000000 8 N 4.433910 6.396680 0.000000 9 N 9.088139 11.163927 7.626982 0.000000 10 C 1.319721 1.359510 5.714893 9.850973 0.000000 11 C 2.204668 1.319481 5.628056 11.245457 2.085694 12 C 2.432130 3.600692 3.340677 9.964319 3.468897 13 C 3.305647 4.367401 2.958900 9.979152 4.270722 14 C 4.622448 5.864357 2.476410 10.042450 5.717668 15 C 5.743670 6.869289 3.186984 10.382342 6.751884 16 C 4.729142 6.420103 1.301988 8.886784 5.987524 17 C 6.043314 8.051579 2.304860 7.760599 7.361890 18 C 5.235281 7.349528 1.379478 6.863574 6.537836 19 C 8.162498 10.297950 6.484580 1.159451 9.011995 20 C 5.594280 7.824329 2.463320 5.388852 6.814526 21 C 6.474168 8.731933 3.725620 4.831105 7.656920 22 C 7.182657 9.437075 4.870783 3.508026 8.254644 23 C 7.113491 9.316218 5.081129 2.595502 8.085451 24 C 6.318110 8.466391 4.248278 3.511415 7.286047 25 C 5.507768 7.681135 2.869073 4.834285 6.610149 26 C 4.021243 4.286303 4.425682 11.326097 4.613715 27 C 4.368008 4.324563 5.196581 11.508732 4.689354 28 C 5.437144 4.867657 6.548034 12.825723 5.514044 29 C 6.131306 5.348672 7.214927 13.905181 6.201202 30 C 5.890329 5.313879 6.685107 13.763745 6.143975 31 C 4.903633 4.803629 5.352853 12.538742 5.400340 32 H 2.098094 2.150181 6.341443 9.550755 1.080517 33 H 3.232664 2.146837 6.111049 12.189339 3.145562 34 H 3.210668 4.938609 1.956302 8.140972 4.315769 35 H 5.103174 6.114086 3.316684 10.934283 6.143239 36 H 6.913770 8.951648 3.346998 7.715390 8.222002 37 H 6.835903 9.055883 4.063562 5.634833 8.047902 38 H 7.999487 10.240088 5.828105 3.487456 9.041938 39 H 6.585432 8.610516 4.889230 3.493661 7.426705 40 H 5.125321 7.177352 2.524843 5.648926 6.196641 41 H 4.151780 4.375987 4.948662 10.711531 4.477523 42 H 7.069291 6.058146 8.290079 14.909105 7.012694 43 H 6.688365 6.003369 7.441684 14.669742 6.921705 44 H 3.256275 3.977932 4.041157 10.881626 4.123247 45 H 2.504463 4.192061 2.727130 9.118142 3.741787 46 H 5.633274 6.881339 3.008955 9.662170 6.620415 47 H 6.647150 7.869420 3.489877 10.577723 7.720805 48 H 6.081306 6.861042 4.189469 11.341067 6.942155 11 12 13 14 15 11 C 0.000000 12 C 2.525060 0.000000 13 C 3.335638 1.553607 0.000000 14 C 4.761476 2.550576 1.564127 0.000000 15 C 5.832787 3.921582 2.559436 1.535455 0.000000 16 C 5.437224 2.966990 2.521809 1.506232 2.487478 17 C 7.217372 4.775739 4.813412 3.916622 4.683355 18 C 6.650058 4.352487 4.260162 3.669970 4.362446 19 C 10.291661 8.892711 8.899453 8.914702 9.283830 20 C 7.343682 5.315036 5.266368 4.933309 5.499203 21 C 8.313525 6.334104 6.496066 6.138658 6.790607 22 C 9.179379 7.406590 7.559521 7.335863 7.906517 23 C 9.177925 7.602491 7.596274 7.532219 7.948384 24 C 8.307048 6.778033 6.578001 6.592841 6.884727 25 C 7.346679 5.591938 5.329245 5.232935 5.573247 26 C 3.216350 2.511663 1.526092 2.537989 3.005480 27 C 3.578875 3.563846 2.531941 3.630179 3.685966 28 C 4.218647 4.698801 3.805803 4.780831 4.691306 29 C 4.543415 5.060516 4.349680 5.134507 5.132888 30 C 4.257759 4.381827 3.848730 4.428165 4.665421 31 C 3.601748 3.108067 2.563078 3.124730 3.629119 32 H 3.128647 4.454643 5.200385 6.625037 7.605526 33 H 1.080572 2.860054 3.521002 4.816970 5.829878 34 H 4.309806 2.637083 1.925280 2.510603 3.104500 35 H 4.890753 2.753946 2.166920 1.092512 2.155626 36 H 8.145079 5.735408 5.872934 4.953428 5.682488 37 H 8.555778 6.480780 6.782308 6.302501 7.069190 38 H 10.008873 8.259107 8.515971 8.265695 8.887479 39 H 8.556387 7.242354 6.924144 7.069415 7.223101 40 H 6.810473 5.124935 4.625105 4.610617 4.794116 41 H 3.863019 3.800425 2.722523 3.872193 3.836922 42 H 5.367266 6.104773 5.432480 6.186736 6.101873 43 H 4.925350 5.065261 4.697886 5.102137 5.378458 44 H 2.748960 1.090763 2.189305 2.816388 4.233490 45 H 3.312315 1.090504 2.180700 2.755568 4.192633 46 H 5.998679 4.215356 2.777094 2.167932 1.091829 47 H 6.795258 4.717980 3.511526 2.173171 1.092600 48 H 5.799000 4.243313 2.823491 2.173464 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431882 0.000000 18 C 2.226399 1.365914 0.000000 19 C 7.736646 6.614886 5.704129 0.000000 20 C 3.596272 2.537603 1.474821 4.229405 0.000000 21 C 4.716788 3.036135 2.503649 3.720448 1.399704 22 C 5.972843 4.412542 3.775706 2.453899 2.420737 23 C 6.317390 5.203614 4.268089 1.436052 2.793355 24 C 5.537918 4.937982 3.764435 2.455122 2.420331 25 C 4.155068 3.755366 2.486459 3.722017 1.399238 26 C 3.866642 6.244299 5.753040 10.274849 6.757057 27 C 4.884300 7.246050 6.564247 10.522628 7.377595 28 C 6.140367 8.539241 7.918255 11.860455 8.759495 29 C 6.585834 8.990950 8.555994 12.900541 9.548118 30 C 5.872949 8.210231 7.956212 12.708236 9.084053 31 C 4.525652 6.844073 6.597853 11.462298 7.749673 32 H 6.777404 7.968682 7.056967 8.807040 7.121969 33 H 5.701987 7.622479 7.188307 11.205344 8.033347 34 H 2.479793 4.223236 3.202267 7.084416 3.793120 35 H 2.119569 4.263994 4.327669 9.793194 5.698497 36 H 3.490616 1.079668 2.207445 6.609498 2.938038 37 H 4.821845 2.755249 2.728334 4.585922 2.160027 38 H 6.860454 5.079656 4.649739 2.673153 3.404072 39 H 6.179905 5.874491 4.633439 2.675311 3.403549 40 H 3.776015 4.020167 2.684686 4.596109 2.149576 41 H 4.907176 7.151728 6.295675 9.768412 6.922441 42 H 7.651504 10.058953 9.634213 13.920347 10.620518 43 H 6.515098 8.765871 8.652673 13.596360 9.855318 44 H 3.366333 5.107610 4.957993 9.794030 6.063862 45 H 2.570284 3.925417 3.501569 8.033275 4.417888 46 H 2.772122 4.809032 4.208693 8.600645 5.110767 47 H 2.698239 4.498757 4.417504 9.469999 5.612830 48 H 3.439920 5.715121 5.415177 10.258445 6.543149 21 22 23 24 25 21 C 0.000000 22 C 1.385661 0.000000 23 C 2.407920 1.399177 0.000000 24 C 2.787185 2.424405 1.398660 0.000000 25 C 2.412924 2.788035 2.408450 1.386251 0.000000 26 C 8.011417 9.050587 9.011312 7.919138 6.714739 27 C 8.690603 9.596206 9.358546 8.154261 7.075920 28 C 10.073786 10.979978 10.720469 9.496590 8.442060 29 C 10.824209 11.829975 11.697852 10.529949 9.394210 30 C 10.294600 11.400328 11.430410 10.356613 9.132092 31 C 8.936849 10.066545 10.155810 9.131955 7.875550 32 H 7.872086 8.299744 8.025930 7.282653 6.800630 33 H 9.034730 9.986733 10.040282 9.148554 8.105726 34 H 5.108844 5.992605 5.832005 4.722388 3.544663 35 H 6.791560 8.060547 8.387580 7.536518 6.163746 36 H 2.942732 4.261093 5.270474 5.277042 4.277399 37 H 1.084618 2.134183 3.386273 3.871534 3.400320 38 H 2.147906 1.083930 2.155631 3.405689 3.871930 39 H 3.871146 3.405814 2.155172 1.083972 2.148120 40 H 3.393869 3.871601 3.391905 2.143595 1.083582 41 H 8.254475 9.045272 8.675531 7.418460 6.441711 42 H 11.902533 12.897327 12.737592 11.550279 10.436200 43 H 11.018269 12.176098 12.289979 11.262993 10.005912 44 H 7.000355 8.152597 8.474389 7.721288 6.497220 45 H 5.335855 6.425898 6.725157 6.023952 4.848920 46 H 6.469254 7.456784 7.328513 6.168125 4.936309 47 H 6.818089 7.975250 8.118803 7.145462 5.829352 48 H 7.847817 8.950971 8.945536 7.832362 6.549396 26 27 28 29 30 26 C 0.000000 27 C 1.393543 0.000000 28 C 2.405939 1.385487 0.000000 29 C 2.824071 2.428355 1.385204 0.000000 30 C 2.442530 2.786107 2.381791 1.390381 0.000000 31 C 1.394716 2.379152 2.721460 2.393615 1.384155 32 H 5.589437 5.528774 6.323243 7.098639 7.147027 33 H 3.023283 3.478021 3.853477 3.864257 3.449200 34 H 3.197885 3.607243 4.991993 5.876200 5.636328 35 H 2.755890 4.038383 4.997431 5.052968 4.096633 36 H 7.298012 8.321194 9.609169 10.030250 9.204995 37 H 8.305524 9.125044 10.493189 11.128686 10.474837 38 H 10.021337 10.611598 11.995971 12.815523 12.340123 39 H 8.149392 8.200766 9.491010 10.617618 10.585496 40 H 5.910654 6.157311 7.502236 8.503866 8.332904 41 H 2.145212 1.081642 2.146634 3.402948 3.867642 42 H 3.907025 3.403660 2.146483 1.083164 2.162927 43 H 3.409483 3.869065 3.378615 2.162954 1.083469 44 H 2.742068 3.978039 4.911396 4.969393 4.043986 45 H 3.460774 4.469936 5.690065 6.118256 5.426204 46 H 3.332117 3.680657 4.776112 5.481982 5.253399 47 H 4.012767 4.746850 5.673522 5.997713 5.433401 48 H 2.670292 3.208436 3.962867 4.278987 3.884392 31 32 33 34 35 31 C 0.000000 32 H 6.441417 0.000000 33 H 2.996329 4.159682 0.000000 34 H 4.436981 4.950532 4.878576 0.000000 35 H 2.820400 7.124155 4.744040 3.509477 0.000000 36 H 7.841541 8.779768 8.557523 5.262311 5.209464 37 H 9.095670 8.329896 9.213428 5.638324 6.801802 38 H 10.992110 9.043306 10.822069 7.012762 8.927606 39 H 9.436417 7.333325 9.421195 5.006402 8.075821 40 H 7.133767 6.455201 7.526299 2.769765 5.624883 41 H 3.366690 5.173594 4.043184 3.164178 4.521374 42 H 3.386855 7.863270 4.626544 6.929077 6.060997 43 H 2.135086 7.943279 3.988691 6.558292 4.568718 44 H 2.810464 5.157133 2.721009 3.624792 2.574634 45 H 4.109470 4.587966 3.807263 2.528428 3.063393 46 H 4.260950 7.366982 6.150386 2.675049 3.061119 47 H 4.437831 8.571617 6.761381 3.920971 2.516544 48 H 3.082498 7.838338 5.632268 3.765557 2.474382 36 37 38 39 40 36 H 0.000000 37 H 2.339354 0.000000 38 H 4.728362 2.459902 0.000000 39 H 6.287333 4.955450 4.299699 0.000000 40 H 4.742395 4.295722 4.955503 2.474403 0.000000 41 H 8.227537 8.800682 10.083015 7.362327 5.478283 42 H 11.094273 12.211814 13.887228 11.597576 9.526329 43 H 9.711286 11.114355 13.083823 11.544644 9.248730 44 H 5.999964 7.001622 8.949117 8.246121 6.077699 45 H 4.833039 5.437668 7.238220 6.600296 4.556931 46 H 5.819159 6.905755 8.484356 6.390068 4.048047 47 H 5.389583 7.008428 8.910074 7.557229 5.157873 48 H 6.712118 8.127416 9.941758 8.095413 5.707054 41 42 43 44 45 41 H 0.000000 42 H 4.287221 0.000000 43 H 4.950672 2.520703 0.000000 44 H 4.459791 5.965776 4.524893 0.000000 45 H 4.538926 7.173143 6.080901 1.773372 0.000000 46 H 3.520691 6.443067 6.088016 4.762904 4.403532 47 H 4.915815 6.918710 6.014243 4.919055 4.847074 48 H 3.566043 5.181460 4.583171 4.428407 4.751272 46 47 48 46 H 0.000000 47 H 1.776630 0.000000 48 H 1.773653 1.771845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326177 0.0730435 0.0654733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7644921336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7220391359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.003467 0.001748 -0.002994 Rot= 1.000000 -0.000099 0.000070 -0.000062 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 1.04D-14 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3511 3341. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3660 3552. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714530 A.U. after 10 cycles NFock= 10 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 0.000034334 -0.000106776 -0.000038426 2 9 -0.000050683 0.000042448 0.000063285 3 9 -0.000181538 0.000059724 0.000098632 4 8 -0.000193367 0.000032864 -0.000067361 5 7 -0.000343477 -0.000326259 -0.000007259 6 7 0.000001217 0.000263145 -0.000204813 7 7 -0.000159182 -0.000199273 0.000161902 8 7 -0.000096777 -0.000141573 0.000009576 9 7 -0.000051976 -0.000006094 -0.000077001 10 6 0.000422904 0.000026797 0.000114688 11 6 0.000013058 0.000163996 -0.000025682 12 6 0.000119989 0.000157806 -0.000017957 13 6 0.000189786 -0.000155738 0.000121067 14 6 0.000081047 -0.000013127 0.000034664 15 6 -0.000036738 0.000000705 -0.000006692 16 6 -0.000017270 0.000109512 0.000004666 17 6 0.000021936 0.000076944 0.000119568 18 6 -0.000019716 -0.000026919 -0.000006159 19 6 0.000046412 0.000027786 0.000114906 20 6 -0.000019765 0.000010627 -0.000006997 21 6 0.000057154 -0.000047634 0.000025325 22 6 -0.000080845 0.000043349 -0.000086978 23 6 0.000082076 -0.000067370 -0.000013857 24 6 -0.000122978 0.000059505 -0.000017869 25 6 0.000050932 -0.000019849 0.000013759 26 6 0.000033948 0.000015845 -0.000039066 27 6 -0.000019154 -0.000010796 0.000022545 28 6 0.000218524 -0.000066741 -0.000181868 29 6 -0.000026410 0.000024772 0.000034433 30 6 0.000016583 -0.000005263 0.000009623 31 6 0.000053516 -0.000026257 -0.000066774 32 1 0.000033177 0.000009107 0.000015986 33 1 -0.000022170 -0.000038694 -0.000030743 34 1 0.000003545 0.000096950 -0.000082729 35 1 -0.000013763 -0.000006682 -0.000028260 36 1 0.000005235 -0.000003185 0.000011482 37 1 -0.000011309 0.000016579 0.000003576 38 1 0.000013632 -0.000010148 0.000019783 39 1 0.000022094 -0.000010748 0.000005458 40 1 -0.000008175 0.000005205 -0.000009181 41 1 -0.000013011 0.000021266 0.000022599 42 1 0.000022389 -0.000009494 -0.000001259 43 1 -0.000017535 0.000000313 0.000015667 44 1 -0.000067740 -0.000008493 -0.000029558 45 1 -0.000007969 0.000011937 0.000013918 46 1 0.000017172 0.000035589 0.000011591 47 1 0.000005604 -0.000007568 -0.000001668 48 1 0.000015285 0.000001911 -0.000020544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422904 RMS 0.000089840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000303334 RMS 0.000053438 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= -1.72D-05 DEPred=-1.74D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 4.2426D-01 1.0414D-01 Trust test= 9.86D-01 RLast= 3.47D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00265 0.00296 0.00613 0.00806 0.00888 Eigenvalues --- 0.01095 0.01110 0.01295 0.01535 0.01615 Eigenvalues --- 0.01655 0.01722 0.01746 0.01796 0.01970 Eigenvalues --- 0.02068 0.02107 0.02124 0.02157 0.02163 Eigenvalues --- 0.02192 0.02192 0.02206 0.02214 0.02220 Eigenvalues --- 0.02222 0.02226 0.02242 0.02252 0.02260 Eigenvalues --- 0.02272 0.02275 0.02292 0.02386 0.02465 Eigenvalues --- 0.02510 0.02540 0.03020 0.04246 0.04521 Eigenvalues --- 0.05018 0.05369 0.05441 0.05575 0.05615 Eigenvalues --- 0.05875 0.06771 0.07747 0.09485 0.12656 Eigenvalues --- 0.15617 0.15922 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16050 0.16215 0.17123 Eigenvalues --- 0.18485 0.18821 0.20509 0.21974 0.22208 Eigenvalues --- 0.22450 0.22837 0.23307 0.23529 0.23697 Eigenvalues --- 0.23763 0.24097 0.24577 0.24963 0.24989 Eigenvalues --- 0.24997 0.24999 0.25000 0.25162 0.25962 Eigenvalues --- 0.26589 0.27658 0.28927 0.29084 0.29755 Eigenvalues --- 0.30850 0.32272 0.33143 0.34507 0.34519 Eigenvalues --- 0.34593 0.34638 0.34743 0.34930 0.35186 Eigenvalues --- 0.35398 0.35503 0.35511 0.35557 0.35567 Eigenvalues --- 0.35611 0.35746 0.35872 0.36014 0.36069 Eigenvalues --- 0.36901 0.39286 0.40104 0.41971 0.42584 Eigenvalues --- 0.43224 0.43382 0.44626 0.45835 0.46226 Eigenvalues --- 0.46790 0.46805 0.46964 0.47148 0.47557 Eigenvalues --- 0.47878 0.48182 0.48256 0.50102 0.52075 Eigenvalues --- 0.52709 0.53545 0.53971 0.56336 0.59667 Eigenvalues --- 0.64161 0.64722 1.28209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.55282612D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82619 0.04859 0.02336 0.03154 0.07032 Iteration 1 RMS(Cart)= 0.00492277 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27895 0.00001 0.00018 -0.00009 0.00009 3.27904 R2 3.24811 0.00003 -0.00004 0.00020 0.00016 3.24827 R3 2.56227 0.00008 -0.00002 0.00027 0.00025 2.56252 R4 2.53708 -0.00021 -0.00006 -0.00054 -0.00060 2.53648 R5 2.65032 -0.00025 -0.00004 -0.00065 -0.00070 2.64963 R6 1.83808 -0.00012 -0.00011 -0.00025 -0.00036 1.83772 R7 2.55475 0.00012 0.00013 -0.00003 0.00010 2.55485 R8 2.54303 0.00003 -0.00002 0.00027 0.00025 2.54327 R9 2.73184 -0.00010 0.00008 -0.00068 -0.00060 2.73124 R10 2.49391 0.00004 -0.00002 0.00006 0.00005 2.49396 R11 2.56910 -0.00006 0.00003 -0.00018 -0.00015 2.56896 R12 2.49346 0.00007 0.00011 -0.00030 -0.00020 2.49326 R13 2.46040 0.00000 -0.00004 -0.00007 -0.00011 2.46030 R14 2.60684 0.00002 0.00005 -0.00011 -0.00006 2.60678 R15 2.19105 -0.00008 0.00002 -0.00012 -0.00010 2.19094 R16 2.04188 0.00004 0.00004 0.00002 0.00005 2.04194 R17 2.04198 0.00002 -0.00001 0.00011 0.00010 2.04208 R18 2.93589 0.00004 0.00010 -0.00008 0.00002 2.93592 R19 2.06124 0.00005 -0.00004 0.00024 0.00019 2.06144 R20 2.06075 0.00001 -0.00004 0.00017 0.00013 2.06088 R21 2.95577 0.00007 0.00005 -0.00013 -0.00008 2.95570 R22 2.88390 0.00004 0.00011 0.00007 0.00018 2.88408 R23 2.90159 -0.00001 -0.00003 -0.00001 -0.00004 2.90155 R24 2.84637 0.00011 0.00005 -0.00002 0.00004 2.84640 R25 2.06455 0.00001 -0.00004 0.00019 0.00014 2.06469 R26 2.06326 0.00000 0.00000 -0.00002 -0.00002 2.06323 R27 2.06471 0.00000 -0.00004 0.00009 0.00005 2.06476 R28 2.06410 0.00002 0.00003 0.00000 0.00003 2.06413 R29 2.58120 -0.00003 -0.00001 -0.00001 -0.00001 2.58119 R30 2.04028 0.00001 0.00002 -0.00002 0.00000 2.04028 R31 2.78701 -0.00003 -0.00001 -0.00010 -0.00011 2.78690 R32 2.71374 0.00001 -0.00008 0.00019 0.00012 2.71386 R33 2.64506 -0.00001 0.00008 -0.00023 -0.00015 2.64491 R34 2.64418 -0.00001 0.00011 -0.00028 -0.00017 2.64401 R35 2.61852 -0.00006 -0.00005 -0.00005 -0.00010 2.61842 R36 2.04963 0.00002 -0.00001 0.00010 0.00009 2.04972 R37 2.64406 0.00002 0.00010 -0.00018 -0.00008 2.64399 R38 2.04833 0.00002 0.00001 0.00005 0.00006 2.04839 R39 2.64308 -0.00001 0.00007 -0.00016 -0.00010 2.64299 R40 2.61963 -0.00005 -0.00006 0.00000 -0.00006 2.61957 R41 2.04841 0.00002 0.00002 0.00003 0.00005 2.04846 R42 2.04767 0.00001 0.00000 0.00003 0.00003 2.04770 R43 2.63341 -0.00001 0.00005 -0.00008 -0.00004 2.63338 R44 2.63563 -0.00002 -0.00002 0.00001 -0.00001 2.63562 R45 2.61819 0.00006 0.00003 0.00009 0.00012 2.61831 R46 2.04401 -0.00001 0.00000 -0.00004 -0.00004 2.04396 R47 2.61766 0.00001 0.00005 -0.00004 0.00001 2.61766 R48 2.62744 0.00001 -0.00004 0.00007 0.00003 2.62747 R49 2.04688 0.00000 0.00002 -0.00002 -0.00001 2.04688 R50 2.61567 -0.00003 0.00002 -0.00011 -0.00009 2.61559 R51 2.04746 0.00001 -0.00001 0.00004 0.00003 2.04749 A1 1.56224 0.00008 0.00006 0.00006 0.00011 1.56235 A2 1.86595 -0.00006 -0.00019 0.00046 0.00027 1.86623 A3 1.91328 -0.00019 -0.00023 -0.00032 -0.00055 1.91273 A4 2.10726 0.00016 -0.00003 0.00040 0.00037 2.10763 A5 2.26030 0.00003 0.00022 -0.00001 0.00021 2.26051 A6 1.78592 0.00029 0.00043 0.00039 0.00083 1.78674 A7 1.78448 0.00024 0.00032 0.00039 0.00071 1.78520 A8 1.95870 0.00006 -0.00007 0.00023 0.00016 1.95886 A9 2.01174 -0.00030 -0.00047 -0.00043 -0.00090 2.01084 A10 2.12167 0.00016 0.00025 0.00024 0.00049 2.12217 A11 2.14975 0.00014 0.00022 0.00018 0.00040 2.15015 A12 1.92931 -0.00003 -0.00006 -0.00003 -0.00008 1.92923 A13 2.14424 -0.00002 -0.00011 0.00003 -0.00008 2.14416 A14 2.20961 0.00005 0.00017 0.00000 0.00018 2.20979 A15 1.95480 0.00000 -0.00009 -0.00002 -0.00011 1.95469 A16 1.90487 0.00003 0.00024 0.00006 0.00030 1.90517 A17 1.85620 -0.00001 0.00004 -0.00003 0.00001 1.85621 A18 1.92943 -0.00005 -0.00003 -0.00055 -0.00058 1.92885 A19 1.91787 0.00002 0.00000 0.00031 0.00031 1.91818 A20 1.89857 0.00000 -0.00017 0.00027 0.00010 1.89867 A21 1.91578 0.00005 0.00013 0.00035 0.00049 1.91627 A22 1.92941 -0.00001 -0.00029 0.00024 -0.00006 1.92936 A23 1.86728 -0.00002 0.00010 -0.00020 -0.00011 1.86717 A24 1.91614 0.00002 -0.00002 0.00018 0.00017 1.91631 A25 1.90732 -0.00005 -0.00008 -0.00024 -0.00033 1.90699 A26 1.92726 0.00001 0.00017 -0.00034 -0.00017 1.92709 A27 1.94295 -0.00008 -0.00013 -0.00020 -0.00032 1.94263 A28 1.92727 0.00015 -0.00018 0.00063 0.00045 1.92771 A29 1.88476 -0.00003 0.00019 -0.00045 -0.00027 1.88449 A30 1.91507 -0.00003 0.00022 -0.00031 -0.00009 1.91499 A31 1.90343 0.00004 -0.00004 0.00016 0.00012 1.90355 A32 1.88919 -0.00004 -0.00006 0.00018 0.00012 1.88931 A33 1.92096 -0.00006 0.00000 -0.00056 -0.00056 1.92040 A34 1.92739 0.00003 -0.00006 0.00043 0.00037 1.92776 A35 1.92813 0.00001 0.00001 0.00005 0.00006 1.92819 A36 1.89966 0.00002 0.00003 0.00010 0.00013 1.89979 A37 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0.00145 0.00135 -3.14011 D26 -0.00653 -0.00006 -0.00019 -0.00191 -0.00211 -0.00864 D27 -3.13492 -0.00003 -0.00042 -0.00065 -0.00107 -3.13599 D28 0.01436 0.00001 0.00001 -0.00008 -0.00007 0.01429 D29 -3.13863 0.00001 0.00004 0.00034 0.00038 -3.13826 D30 0.92848 -0.00002 0.00139 -0.00004 0.00135 0.92983 D31 3.05275 0.00002 0.00110 0.00061 0.00170 3.05445 D32 -1.11425 0.00001 0.00125 0.00015 0.00139 -1.11286 D33 3.05686 -0.00001 0.00162 -0.00037 0.00125 3.05811 D34 -1.10206 0.00003 0.00133 0.00027 0.00161 -1.10045 D35 1.01412 0.00002 0.00148 -0.00019 0.00130 1.01542 D36 -1.13054 -0.00002 0.00140 -0.00019 0.00121 -1.12934 D37 0.99372 0.00001 0.00110 0.00045 0.00156 0.99528 D38 3.10991 0.00000 0.00125 -0.00001 0.00125 3.11115 D39 -1.03326 0.00003 0.00040 0.00184 0.00224 -1.03101 D40 1.09848 0.00003 0.00047 0.00175 0.00222 1.10070 D41 -3.12222 0.00005 0.00041 0.00206 0.00246 -3.11976 D42 3.13384 -0.00004 0.00044 0.00112 0.00156 3.13540 D43 -1.01761 -0.00004 0.00050 0.00104 0.00154 -1.01607 D44 1.04487 -0.00002 0.00044 0.00134 0.00178 1.04665 D45 1.02968 0.00001 0.00044 0.00153 0.00197 1.03165 D46 -3.12177 0.00001 0.00051 0.00144 0.00195 -3.11982 D47 -1.05929 0.00003 0.00045 0.00174 0.00219 -1.05710 D48 -0.03498 0.00000 0.00040 -0.00014 0.00026 -0.03472 D49 -3.14109 0.00001 0.00035 0.00031 0.00066 -3.14043 D50 2.03818 0.00002 0.00056 0.00003 0.00060 2.03878 D51 -1.06793 0.00003 0.00051 0.00048 0.00100 -1.06694 D52 -2.13558 0.00001 0.00060 -0.00011 0.00049 -2.13509 D53 1.04150 0.00002 0.00055 0.00034 0.00089 1.04238 D54 1.00315 0.00005 0.00034 -0.00144 -0.00110 1.00205 D55 3.10097 0.00005 0.00034 -0.00141 -0.00107 3.09990 D56 -1.08984 0.00007 0.00028 -0.00081 -0.00053 -1.09037 D57 -1.13562 -0.00006 0.00050 -0.00189 -0.00139 -1.13701 D58 0.96220 -0.00006 0.00051 -0.00186 -0.00135 0.96084 D59 3.05458 -0.00004 0.00044 -0.00126 -0.00082 3.05376 D60 3.08100 -0.00002 0.00047 -0.00202 -0.00156 3.07944 D61 -1.10437 -0.00002 0.00047 -0.00199 -0.00152 -1.10589 D62 0.98801 0.00001 0.00040 -0.00139 -0.00099 0.98703 D63 2.37294 0.00001 0.00080 -0.00432 -0.00352 2.36942 D64 -0.78302 -0.00003 0.00104 -0.00570 -0.00466 -0.78767 D65 -1.76219 -0.00002 0.00066 -0.00435 -0.00369 -1.76588 D66 1.36503 -0.00006 0.00091 -0.00573 -0.00482 1.36021 D67 0.31317 -0.00002 0.00071 -0.00423 -0.00353 0.30964 D68 -2.84279 -0.00006 0.00095 -0.00562 -0.00466 -2.84745 D69 -0.01541 0.00005 0.00017 0.00202 0.00219 -0.01322 D70 3.13856 0.00004 0.00014 0.00156 0.00170 3.14026 D71 3.10282 0.00000 -0.00001 -0.00003 -0.00004 3.10278 D72 -0.02640 -0.00001 -0.00004 -0.00048 -0.00052 -0.02692 D73 2.82805 0.00000 -0.00036 0.00049 0.00012 2.82818 D74 -0.31249 0.00000 -0.00037 0.00033 -0.00004 -0.31252 D75 -0.32648 0.00001 -0.00033 0.00096 0.00063 -0.32585 D76 2.81616 0.00001 -0.00034 0.00081 0.00047 2.81663 D77 3.13011 0.00000 -0.00006 -0.00027 -0.00033 3.12978 D78 -0.03168 -0.00001 0.00001 -0.00062 -0.00061 -0.03228 D79 -0.01253 0.00000 -0.00005 -0.00012 -0.00017 -0.01270 D80 3.10887 -0.00001 0.00002 -0.00046 -0.00044 3.10842 D81 -3.13369 0.00000 0.00003 0.00029 0.00032 -3.13337 D82 0.00258 0.00000 0.00001 0.00035 0.00036 0.00293 D83 0.00894 0.00000 0.00002 0.00014 0.00016 0.00910 D84 -3.13798 0.00000 0.00000 0.00019 0.00020 -3.13779 D85 0.00726 0.00000 0.00004 -0.00002 0.00003 0.00729 D86 3.13871 0.00000 0.00006 -0.00010 -0.00004 3.13867 D87 -3.11438 0.00000 -0.00003 0.00033 0.00030 -3.11408 D88 0.01707 0.00000 -0.00001 0.00024 0.00023 0.01730 D89 3.13963 0.00000 0.00002 0.00013 0.00015 3.13978 D90 0.00170 0.00000 0.00000 0.00013 0.00012 0.00182 D91 0.00814 0.00000 0.00000 0.00022 0.00022 0.00835 D92 -3.12979 0.00000 -0.00002 0.00021 0.00019 -3.12960 D93 3.14003 0.00000 -0.00005 -0.00011 -0.00016 3.13987 D94 0.00077 0.00000 0.00001 -0.00021 -0.00021 0.00057 D95 -0.00523 0.00000 -0.00002 -0.00011 -0.00013 -0.00537 D96 3.13870 0.00000 0.00003 -0.00021 -0.00018 3.13852 D97 -0.00016 0.00000 0.00001 -0.00003 -0.00001 -0.00017 D98 -3.13639 0.00000 0.00004 -0.00008 -0.00005 -3.13644 D99 3.13909 0.00000 -0.00004 0.00008 0.00004 3.13913 D100 0.00286 0.00000 -0.00002 0.00002 0.00000 0.00286 D101 -3.10708 0.00000 0.00004 0.00007 0.00011 -3.10697 D102 0.02556 0.00000 0.00008 -0.00049 -0.00040 0.02516 D103 0.00093 -0.00001 0.00009 -0.00036 -0.00027 0.00067 D104 3.13357 -0.00001 0.00013 -0.00091 -0.00078 3.13279 D105 -0.02598 0.00002 0.00010 -0.00021 -0.00011 -0.02609 D106 3.10538 -0.00001 -0.00014 -0.00012 -0.00026 3.10512 D107 -3.13312 0.00002 0.00005 0.00023 0.00028 -3.13284 D108 -0.00176 0.00000 -0.00019 0.00032 0.00012 -0.00164 D109 3.14044 0.00000 -0.00004 0.00015 0.00010 3.14054 D110 0.00049 0.00001 0.00006 0.00024 0.00030 0.00079 D111 0.00788 0.00001 -0.00008 0.00071 0.00062 0.00850 D112 -3.13207 0.00001 0.00002 0.00080 0.00082 -3.13125 D113 -3.14110 0.00000 -0.00001 0.00004 0.00003 -3.14107 D114 -0.00090 0.00000 0.00003 0.00000 0.00003 -0.00088 D115 -0.00115 0.00000 -0.00012 -0.00005 -0.00017 -0.00132 D116 3.13904 -0.00001 -0.00008 -0.00010 -0.00017 3.13887 D117 0.00035 0.00000 0.00002 0.00000 0.00002 0.00037 D118 3.14127 0.00000 0.00002 0.00006 0.00007 3.14134 D119 -3.13982 0.00000 -0.00003 0.00005 0.00002 -3.13980 D120 0.00109 0.00000 -0.00003 0.00010 0.00008 0.00116 D121 3.13267 -0.00002 -0.00010 -0.00006 -0.00015 3.13252 D122 0.00112 0.00000 0.00014 -0.00014 0.00000 0.00112 D123 -0.00826 -0.00002 -0.00009 -0.00011 -0.00021 -0.00847 D124 -3.13980 0.00000 0.00014 -0.00020 -0.00005 -3.13986 Item Value Threshold Converged? Maximum Force 0.000303 0.000002 NO RMS Force 0.000053 0.000001 NO Maximum Displacement 0.022747 0.000006 NO RMS Displacement 0.004925 0.000004 NO Predicted change in Energy=-2.518373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991043 7.918191 6.665533 2 9 0 -2.028192 10.803532 2.838854 3 9 0 2.389491 9.505030 -0.019393 4 8 0 1.075392 8.397068 4.445619 5 7 0 1.121224 11.155003 5.091609 6 7 0 2.130744 10.892570 5.951735 7 7 0 2.736592 12.503536 4.483389 8 7 0 -0.505953 7.358550 6.484289 9 7 0 3.781886 4.287676 11.993539 10 6 0 3.070923 11.725578 5.546904 11 6 0 1.504055 12.110392 4.224452 12 6 0 -0.105730 10.392494 5.137194 13 6 0 -0.065671 9.167996 4.181823 14 6 0 -1.361310 8.311052 4.364405 15 6 0 -1.361731 7.094027 3.428238 16 6 0 -1.492378 7.853141 5.793367 17 6 0 -2.207429 7.234457 8.034147 18 6 0 -0.887665 7.009752 7.763159 19 6 0 2.994089 4.753236 11.281619 20 6 0 0.112280 6.436363 8.683084 21 6 0 -0.106022 6.412357 10.065371 22 6 0 0.833238 5.858898 10.920581 23 6 0 2.016879 5.325824 10.398652 24 6 0 2.250612 5.354113 9.020002 25 6 0 1.302428 5.906371 8.172913 26 6 0 0.050303 9.657254 2.740842 27 6 0 1.175699 9.342117 1.981841 28 6 0 1.294153 9.823513 0.688017 29 6 0 0.325928 10.621427 0.100925 30 6 0 -0.802354 10.942789 0.847186 31 6 0 -0.918753 10.459728 2.139029 32 1 0 4.030763 11.778838 6.040310 33 1 0 0.860578 12.481761 3.439742 34 1 0 0.940670 7.979710 5.313594 35 1 0 -2.220088 8.943682 4.127707 36 1 0 -2.755835 7.019274 8.938929 37 1 0 -1.008044 6.845723 10.483757 38 1 0 0.659852 5.845601 11.990501 39 1 0 3.169887 4.942897 8.618894 40 1 0 1.477909 5.925725 7.103795 41 1 0 1.955971 8.729040 2.412205 42 1 0 0.454833 10.981168 -0.912588 43 1 0 -1.591669 11.563248 0.439812 44 1 0 -0.942696 11.045693 4.886578 45 1 0 -0.219691 10.055492 6.168111 46 1 0 -0.474958 6.483157 3.608611 47 1 0 -2.251643 6.482926 3.596882 48 1 0 -1.356889 7.415037 2.384192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.888327 0.000000 3 F 8.726766 5.419558 0.000000 4 O 4.657600 4.243229 4.784429 0.000000 5 N 5.464881 3.888092 5.518447 2.832950 0.000000 6 N 5.965664 5.195643 6.135681 3.099949 1.351968 7 N 7.654602 5.319556 5.420937 4.429908 2.190408 8 N 2.553766 5.241594 7.435647 2.781250 4.358935 9 N 9.350981 12.649966 13.170804 9.010179 10.093361 10 C 7.245341 5.846767 6.031487 4.034098 2.081869 11 C 6.613571 4.013045 5.057877 3.744521 1.345841 12 C 4.096709 3.024430 5.796905 2.419721 1.445308 13 C 4.035917 2.886179 4.877667 1.402121 2.486891 14 C 2.847027 2.997415 5.891670 2.439572 3.844458 15 C 3.716717 3.814705 5.636556 2.944920 5.042162 16 C 1.735195 4.209637 7.182327 2.950547 4.269153 17 C 1.718909 6.305671 9.547077 5.000612 5.925296 18 C 2.540520 6.319996 8.805355 4.096867 5.325028 19 C 8.194326 11.537316 12.274280 7.980589 9.099805 20 C 3.987096 7.603210 9.504499 4.767396 6.015166 21 C 4.706355 8.671776 10.839496 6.075890 6.981198 22 C 6.080398 9.897045 11.636117 6.958885 7.880899 23 C 6.762827 10.174401 11.231218 6.764433 7.933866 24 C 6.292294 9.284983 9.947867 5.618336 7.096344 25 C 4.975290 7.970408 9.013652 4.488634 6.088957 26 C 5.260924 2.375648 3.621308 2.354811 2.986005 27 C 6.428551 3.624241 2.346225 2.640715 3.600025 28 C 7.597622 4.077317 1.342247 4.025192 4.603737 29 C 7.836062 3.615426 2.349279 4.938201 5.081745 30 C 6.913155 2.342822 3.606381 4.791173 4.664795 31 C 5.589547 1.356028 4.063830 3.681241 3.655495 32 H 8.037491 6.921812 6.677123 4.765881 3.123239 33 H 6.787259 3.394483 4.812911 4.212202 2.134687 34 H 4.158111 4.786695 5.732926 0.972481 3.188160 35 H 2.843688 2.270905 6.225896 3.355600 4.121094 36 H 2.455952 7.215329 10.625671 6.063535 6.851110 37 H 4.434107 8.668880 11.354792 6.573164 7.223498 38 H 6.780851 10.749851 12.673619 7.975457 8.717644 39 H 7.115128 9.735293 9.800105 5.808135 7.431622 40 H 4.912589 7.367188 8.023852 3.651775 5.614398 41 H 6.574285 4.512106 2.588970 2.240624 3.709624 42 H 8.870389 4.502254 2.592235 5.981057 6.043565 43 H 7.348761 2.554041 4.505194 5.760590 5.400525 44 H 4.140251 2.330262 6.127452 3.358919 2.076957 45 H 3.534951 3.861890 6.737658 2.719300 2.041037 46 H 4.211268 4.655180 5.522609 2.601389 5.154923 47 H 3.467466 4.392285 6.614430 3.931089 5.953045 48 H 4.610153 3.484145 4.917383 3.336144 5.240086 6 7 8 9 10 6 N 0.000000 7 N 2.262366 0.000000 8 N 4.441293 6.402232 0.000000 9 N 9.102434 11.180132 7.626773 0.000000 10 C 1.319745 1.359433 5.722209 9.868484 0.000000 11 C 2.204390 1.319378 5.632672 11.257980 2.086154 12 C 2.432154 3.600383 3.343600 9.969545 3.469309 13 C 3.306204 4.366858 2.961299 9.982190 4.271171 14 C 4.623667 5.863777 2.476450 10.042097 5.718565 15 C 5.744071 6.868215 3.184616 10.377707 6.751921 16 C 4.731831 6.420779 1.301932 8.886649 5.990011 17 C 6.044666 8.050740 2.304882 7.760940 7.363257 18 C 5.241025 7.353489 1.379447 6.863710 6.543793 19 C 8.175846 10.312583 6.484776 1.159397 9.028090 20 C 5.602879 7.831669 2.463197 5.389061 6.823855 21 C 6.480543 8.737359 3.725503 4.831969 7.664193 22 C 7.191023 9.445179 4.870634 3.509202 8.264477 23 C 7.125778 9.328873 5.081230 2.595508 8.099835 24 C 6.332704 8.481230 4.248088 3.510558 7.302800 25 C 5.521044 7.693633 2.868888 4.833743 6.624701 26 C 4.020457 4.284149 4.427962 11.330025 4.612602 27 C 4.367616 4.323043 5.199473 11.514065 4.688543 28 C 5.435945 4.864977 6.550816 12.831569 5.512128 29 C 6.128854 5.344121 7.217044 13.910224 6.197809 30 C 5.887445 5.308676 6.686670 13.767606 6.140227 31 C 4.901379 4.799450 5.354343 12.541994 5.397546 32 H 2.098425 2.150365 6.349635 9.571854 1.080546 33 H 3.232484 2.146881 6.114242 12.200185 3.146040 34 H 3.210648 4.937568 1.961908 8.144034 4.315547 35 H 5.104409 6.112917 3.317285 10.934962 6.143930 36 H 6.914074 8.949621 3.346989 7.715832 8.222302 37 H 6.838727 9.057458 4.063352 5.636175 8.051303 38 H 8.006380 10.246837 5.828078 3.489159 9.050268 39 H 6.602436 8.628638 4.889143 3.491717 7.446588 40 H 5.140330 7.191551 2.524378 5.648107 6.212882 41 H 4.152070 4.375613 4.951886 10.717353 4.477578 42 H 7.066502 6.053147 8.292180 14.914430 7.008788 43 H 6.684868 5.997374 7.442712 14.673025 6.917262 44 H 3.256384 3.978068 4.042085 10.885833 4.124004 45 H 2.504409 4.191755 2.730460 9.122277 3.742089 46 H 5.632304 6.879263 3.006126 9.656494 6.619157 47 H 6.647978 7.868680 3.485867 10.570073 7.721250 48 H 6.081463 6.859740 4.187849 11.336973 6.941832 11 12 13 14 15 11 C 0.000000 12 C 2.525011 0.000000 13 C 3.335199 1.553620 0.000000 14 C 4.760765 2.550703 1.564087 0.000000 15 C 5.831861 3.921474 2.559103 1.535434 0.000000 16 C 5.437305 2.966760 2.522183 1.506251 2.487400 17 C 7.215513 4.773119 4.813117 3.916884 4.685011 18 C 6.652767 4.353166 4.261415 3.670048 4.361581 19 C 10.302987 8.897418 8.902771 8.914897 9.280521 20 C 7.349220 5.317126 5.268285 4.933245 5.497148 21 C 8.317228 6.334699 6.497023 6.138551 6.789184 22 C 9.185277 7.408287 7.561020 7.335703 7.904343 23 C 9.187715 7.606547 7.599228 7.532323 7.945328 24 C 8.318770 6.783349 6.581705 6.592727 6.880708 25 C 7.356689 5.596766 5.332794 5.232850 5.569579 26 C 3.214402 2.511459 1.526188 2.537886 3.006075 27 C 3.577774 3.563931 2.532043 3.629892 3.685718 28 C 4.216663 4.698786 3.805983 4.780675 4.691761 29 C 4.539656 5.059916 4.349660 5.134381 5.134370 30 C 4.253086 4.380900 3.848688 4.428239 4.667730 31 C 3.597732 3.107173 2.563070 3.124895 3.631285 32 H 3.129141 4.455126 5.201081 6.626361 7.605877 33 H 1.080623 2.860093 3.519895 4.815247 5.828076 34 H 4.308848 2.635830 1.925007 2.511943 3.104843 35 H 4.889443 2.754747 2.166739 1.092587 2.155750 36 H 8.142017 5.731915 5.872311 4.953752 5.684789 37 H 8.556066 6.479157 6.781989 6.302258 7.068741 38 H 10.013581 8.260034 8.517050 8.265645 8.885816 39 H 8.570828 7.249138 6.928773 7.069433 7.218437 40 H 6.822126 5.131029 4.629566 4.610337 4.789385 41 H 3.862902 3.800429 2.722365 3.871712 3.835718 42 H 5.363319 6.104149 5.432453 6.186643 6.103485 43 H 4.919997 5.063998 4.697717 5.102183 5.381217 44 H 2.749288 1.090866 2.188972 2.815345 4.232968 45 H 3.312359 1.090571 2.180988 2.756760 4.193023 46 H 5.996793 4.213765 2.775689 2.167497 1.091816 47 H 6.794665 4.718286 3.511442 2.173437 1.092624 48 H 5.798096 4.243780 2.823400 2.173501 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.432111 0.000000 18 C 2.226447 1.365907 0.000000 19 C 7.736840 6.615007 5.704335 0.000000 20 C 3.596199 2.537542 1.474763 4.229672 0.000000 21 C 4.716764 3.036055 2.503603 3.720568 1.399625 22 C 5.972756 4.412405 3.775617 2.453999 2.420670 23 C 6.317505 5.203705 4.268233 1.436114 2.793559 24 C 5.537715 4.937786 3.764250 2.455346 2.420174 25 C 4.154888 3.755285 2.486334 3.722296 1.399150 26 C 3.866858 6.243907 5.754365 10.279111 6.759306 27 C 4.885019 7.246943 6.566661 10.528543 7.381119 28 C 6.140987 8.539902 7.920557 11.866840 8.763031 29 C 6.585859 8.990299 8.557268 12.905916 9.550595 30 C 5.872543 8.208433 7.956554 12.712235 9.085468 31 C 4.525210 6.842184 6.598041 11.465659 7.750816 32 H 6.780646 7.971313 7.064229 8.826386 7.133079 33 H 5.700883 7.619411 7.189657 11.215034 8.037376 34 H 2.483127 4.226977 3.206867 7.088299 3.797579 35 H 2.119732 4.264022 4.328042 9.794178 5.698951 36 H 3.490876 1.079668 2.207393 6.609444 2.937912 37 H 4.821745 2.755037 2.728195 4.586082 2.159890 38 H 6.860524 5.079661 4.649783 2.672908 3.404092 39 H 6.179793 5.874411 4.633347 2.675253 3.403458 40 H 3.775548 4.019957 2.684366 4.596493 2.149383 41 H 4.908214 7.153594 6.298804 9.775030 6.926723 42 H 7.651536 10.058307 9.635509 13.926005 10.623065 43 H 6.514238 8.763077 8.652246 13.599640 9.855958 44 H 3.364046 5.102182 4.956467 9.797440 6.064021 45 H 2.571092 3.923192 3.502414 8.036806 4.419659 46 H 2.772212 4.811577 4.208075 8.596624 5.108552 47 H 2.697873 4.500675 4.415410 9.463863 5.608899 48 H 3.439879 5.716470 5.414584 10.255749 6.541582 21 22 23 24 25 21 C 0.000000 22 C 1.385608 0.000000 23 C 2.407974 1.399137 0.000000 24 C 2.786826 2.424038 1.398609 0.000000 25 C 2.412707 2.787844 2.408608 1.386218 0.000000 26 C 8.012647 9.052548 9.015030 7.923775 6.718953 27 C 8.693087 9.599540 9.363808 8.160595 7.081651 28 C 10.076272 10.983442 10.726042 9.503280 8.447943 29 C 10.825573 11.832329 11.702389 10.535603 9.399058 30 C 10.294884 11.401509 11.433673 10.360927 9.135748 31 C 8.936926 10.067411 10.158557 9.135642 7.878735 32 H 7.881195 8.311853 8.043151 7.302369 6.817454 33 H 9.037197 9.991296 10.048427 9.158321 8.113808 34 H 5.111902 5.995639 5.836022 4.727278 3.550395 35 H 6.792108 8.061131 8.388417 7.537022 6.164176 36 H 2.942572 4.260853 5.270424 5.276727 4.277246 37 H 1.084664 2.134235 3.386369 3.871216 3.400098 38 H 2.147999 1.083960 2.155383 3.405282 3.871767 39 H 3.870813 3.405400 2.154901 1.083999 2.148158 40 H 3.393609 3.871424 3.392117 2.143749 1.083597 41 H 8.257711 9.049348 8.681528 7.425626 6.448281 42 H 11.903956 12.899795 12.742333 11.556163 10.441183 43 H 11.017722 12.176465 12.292501 11.266593 10.008841 44 H 6.999123 8.152666 8.476966 7.725055 6.500247 45 H 5.336103 6.426977 6.728260 6.028154 4.852966 46 H 6.467679 7.454259 7.324843 6.163328 4.932001 47 H 6.815425 7.971353 8.113153 7.138259 5.822705 48 H 7.846690 8.949199 8.943081 7.829141 6.546551 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406013 1.385553 0.000000 29 C 2.823962 2.428290 1.385208 0.000000 30 C 2.442450 2.786088 2.381901 1.390396 0.000000 31 C 1.394710 2.379179 2.721610 2.393584 1.384108 32 H 5.588530 5.528125 6.321343 7.095188 7.143286 33 H 3.020405 3.475937 3.850488 3.859326 3.443127 34 H 3.197805 3.607211 4.992047 5.876096 5.636202 35 H 2.754498 4.036690 4.995545 5.050941 4.094902 36 H 7.297234 8.321876 9.609563 10.029112 9.202519 37 H 8.305271 9.125967 10.493992 11.128280 10.473383 38 H 10.022796 10.614377 11.998845 12.817256 12.340699 39 H 8.155271 8.208556 9.499348 10.624952 10.591357 40 H 5.915887 6.164209 7.509243 8.509810 8.337607 41 H 2.145030 1.081619 2.146788 3.402967 3.867599 42 H 3.906910 3.403506 2.146289 1.083161 2.163053 43 H 3.409344 3.869057 3.378794 2.163111 1.083486 44 H 2.741896 3.978350 4.911734 4.969093 4.043139 45 H 3.460876 4.469997 5.690076 6.117902 5.425775 46 H 3.332239 3.680313 4.776778 5.483663 5.255567 47 H 4.013492 4.746578 5.673948 5.999398 5.436142 48 H 2.671128 3.207729 3.963053 4.280901 3.887792 31 32 33 34 35 31 C 0.000000 32 H 6.438770 0.000000 33 H 2.991068 4.160183 0.000000 34 H 4.436869 4.950775 4.877110 0.000000 35 H 2.818991 7.125258 4.741498 3.510835 0.000000 36 H 7.839020 8.781421 8.553260 5.265893 5.209436 37 H 9.094146 8.334832 9.212752 5.640389 6.802194 38 H 10.992437 9.053791 10.825636 7.015295 8.928364 39 H 9.441454 7.356649 9.433503 5.011651 8.076439 40 H 7.137932 6.473561 7.535780 2.777102 5.624975 41 H 3.366593 5.173894 4.042107 3.163921 4.519789 42 H 3.386887 7.859156 4.621600 6.928934 6.058971 43 H 2.134926 7.938753 3.982055 6.558067 4.567013 44 H 2.809440 5.157896 2.721658 3.623488 2.574115 45 H 4.109209 4.588313 3.807592 2.526956 3.066099 46 H 4.262599 7.366066 6.147798 2.674068 3.060902 47 H 4.440370 8.572377 6.759928 3.921520 2.517556 48 H 3.085808 7.838160 5.630545 3.765505 2.474210 36 37 38 39 40 36 H 0.000000 37 H 2.339100 0.000000 38 H 4.728269 2.460163 0.000000 39 H 6.287126 4.955156 4.299173 0.000000 40 H 4.742168 4.295405 4.955354 2.474725 0.000000 41 H 8.229370 8.802398 10.086521 7.370987 5.486176 42 H 11.093123 12.211412 13.889053 11.605230 9.532396 43 H 9.707624 11.111997 13.083549 11.549842 9.252710 44 H 5.993419 6.998030 8.948454 8.251523 6.081895 45 H 4.829915 5.435892 7.238578 6.605619 4.562053 46 H 5.822551 6.905307 8.482355 6.384374 4.042367 47 H 5.392526 7.007653 8.907066 7.548860 5.149609 48 H 6.714034 8.127039 9.940400 8.091643 5.703401 41 42 43 44 45 41 H 0.000000 42 H 4.287160 0.000000 43 H 4.950638 2.521106 0.000000 44 H 4.460008 5.965533 4.523578 0.000000 45 H 4.538701 7.172737 6.080219 1.773573 0.000000 46 H 3.519204 6.444987 6.090621 4.761168 4.402020 47 H 4.914519 6.920586 6.017668 4.918893 4.848018 48 H 3.564046 5.183472 4.587307 4.428901 4.752186 46 47 48 46 H 0.000000 47 H 1.776723 0.000000 48 H 1.773529 1.772014 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327876 0.0729604 0.0654450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5636235535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5211695015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.004663 0.001961 -0.002600 Rot= 1.000000 -0.000074 -0.000037 0.000104 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3659 3589. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2715 2647. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714635 A.U. after 9 cycles NFock= 9 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 0.000053152 0.000126911 0.000081037 2 9 0.000014946 0.000013783 -0.000003571 3 9 0.000014004 -0.000004695 0.000000217 4 8 0.000029468 -0.000000968 0.000069733 5 7 0.000110707 0.000034002 0.000031172 6 7 0.000006334 -0.000066450 -0.000020418 7 7 0.000009018 0.000010768 -0.000025128 8 7 0.000119141 0.000047842 -0.000026299 9 7 0.000016928 0.000052455 0.000096033 10 6 -0.000037324 0.000034501 0.000030267 11 6 0.000004673 0.000030270 -0.000030683 12 6 -0.000048554 0.000051919 0.000005623 13 6 0.000001782 -0.000033442 0.000036485 14 6 -0.000073657 -0.000026387 -0.000011266 15 6 0.000013013 0.000002958 -0.000027080 16 6 -0.000079767 -0.000083340 -0.000028590 17 6 -0.000041695 -0.000106977 -0.000016749 18 6 -0.000017969 0.000087099 -0.000011880 19 6 -0.000026147 -0.000108945 -0.000209032 20 6 -0.000033411 0.000021066 0.000000181 21 6 -0.000029281 0.000004531 0.000080844 22 6 -0.000059339 0.000033500 0.000039016 23 6 -0.000002138 0.000055122 0.000073805 24 6 0.000058209 -0.000016639 -0.000050985 25 6 0.000068086 -0.000033581 -0.000021043 26 6 0.000003671 0.000007219 0.000001657 27 6 -0.000013435 0.000007710 0.000010178 28 6 0.000012893 -0.000005406 -0.000013359 29 6 -0.000032035 0.000020270 0.000021429 30 6 -0.000004357 0.000012648 -0.000011922 31 6 -0.000010458 -0.000045160 -0.000025226 32 1 -0.000005652 -0.000007961 0.000001556 33 1 0.000005840 -0.000002977 0.000017461 34 1 -0.000025287 -0.000014290 -0.000047528 35 1 0.000008965 -0.000050972 0.000015109 36 1 -0.000016444 -0.000013494 -0.000003771 37 1 0.000011834 -0.000016365 0.000010106 38 1 -0.000023545 0.000009196 0.000000089 39 1 0.000004210 -0.000001114 -0.000021951 40 1 0.000012943 -0.000009535 0.000004319 41 1 0.000002551 -0.000010287 -0.000004145 42 1 -0.000003126 0.000004342 -0.000005356 43 1 0.000006394 0.000000543 -0.000001710 44 1 0.000006690 -0.000027276 0.000027927 45 1 -0.000024552 -0.000003850 -0.000024950 46 1 -0.000002152 -0.000008318 0.000003567 47 1 0.000017989 0.000025187 -0.000001067 48 1 -0.000003119 0.000004587 -0.000014100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209032 RMS 0.000041534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000170455 RMS 0.000028534 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= -1.04D-06 DEPred=-2.52D-06 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.68D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00268 0.00294 0.00489 0.00759 0.00887 Eigenvalues --- 0.01095 0.01112 0.01271 0.01527 0.01631 Eigenvalues --- 0.01652 0.01738 0.01792 0.01806 0.01967 Eigenvalues --- 0.02104 0.02107 0.02157 0.02163 0.02191 Eigenvalues --- 0.02192 0.02206 0.02212 0.02216 0.02219 Eigenvalues --- 0.02222 0.02242 0.02246 0.02252 0.02260 Eigenvalues --- 0.02273 0.02279 0.02380 0.02456 0.02479 Eigenvalues --- 0.02532 0.03005 0.03256 0.04356 0.04610 Eigenvalues --- 0.05083 0.05396 0.05463 0.05589 0.05631 Eigenvalues --- 0.05869 0.06806 0.07772 0.09464 0.12657 Eigenvalues --- 0.15579 0.15915 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16021 0.16059 0.16331 0.17715 Eigenvalues --- 0.18532 0.19002 0.20621 0.21969 0.22094 Eigenvalues --- 0.22372 0.22863 0.23284 0.23509 0.23678 Eigenvalues --- 0.24047 0.24172 0.24559 0.24928 0.24992 Eigenvalues --- 0.24997 0.24999 0.25131 0.25191 0.26057 Eigenvalues --- 0.26700 0.27804 0.28918 0.29119 0.30015 Eigenvalues --- 0.30800 0.32155 0.33117 0.34485 0.34521 Eigenvalues --- 0.34612 0.34646 0.34847 0.34941 0.35196 Eigenvalues --- 0.35399 0.35496 0.35506 0.35558 0.35568 Eigenvalues --- 0.35612 0.35790 0.35897 0.36035 0.36111 Eigenvalues --- 0.37083 0.39006 0.40225 0.41966 0.42586 Eigenvalues --- 0.43164 0.43397 0.44099 0.45837 0.46675 Eigenvalues --- 0.46805 0.46921 0.46985 0.47147 0.47610 Eigenvalues --- 0.47882 0.48216 0.48635 0.50171 0.52079 Eigenvalues --- 0.52231 0.53577 0.53973 0.56112 0.59604 Eigenvalues --- 0.64089 0.64570 1.28285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.87480856D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64488 0.38825 -0.02050 -0.01045 -0.00218 Iteration 1 RMS(Cart)= 0.00151773 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27904 0.00001 -0.00003 -0.00002 -0.00005 3.27899 R2 3.24827 -0.00002 -0.00004 0.00005 0.00001 3.24828 R3 2.56252 -0.00001 -0.00007 0.00013 0.00006 2.56258 R4 2.53648 0.00001 0.00018 -0.00028 -0.00011 2.53637 R5 2.64963 0.00002 0.00022 -0.00038 -0.00016 2.64947 R6 1.83772 -0.00003 0.00011 -0.00019 -0.00008 1.83764 R7 2.55485 -0.00002 -0.00005 0.00004 -0.00002 2.55483 R8 2.54327 0.00003 -0.00006 0.00014 0.00008 2.54335 R9 2.73124 0.00009 0.00016 -0.00018 -0.00002 2.73121 R10 2.49396 0.00000 -0.00002 0.00005 0.00003 2.49399 R11 2.56896 0.00002 0.00004 -0.00008 -0.00004 2.56892 R12 2.49326 -0.00001 0.00003 -0.00007 -0.00004 2.49322 R13 2.46030 0.00002 0.00003 0.00000 0.00002 2.46032 R14 2.60678 0.00002 0.00001 0.00000 0.00000 2.60678 R15 2.19094 0.00005 0.00003 -0.00004 -0.00001 2.19093 R16 2.04194 -0.00001 -0.00002 0.00003 0.00001 2.04194 R17 2.04208 -0.00002 -0.00003 0.00003 0.00000 2.04209 R18 2.93592 0.00005 -0.00003 0.00011 0.00008 2.93600 R19 2.06144 -0.00003 -0.00006 0.00008 0.00002 2.06146 R20 2.06088 -0.00002 -0.00003 0.00004 0.00001 2.06089 R21 2.95570 0.00001 -0.00001 0.00002 0.00001 2.95571 R22 2.88408 0.00003 -0.00006 0.00014 0.00008 2.88416 R23 2.90155 0.00001 0.00001 0.00000 0.00001 2.90156 R24 2.84640 -0.00002 -0.00005 0.00005 0.00000 2.84640 R25 2.06469 -0.00004 -0.00004 0.00001 -0.00002 2.06467 R26 2.06323 0.00000 0.00001 0.00000 0.00000 2.06324 R27 2.06476 -0.00003 -0.00001 -0.00002 -0.00003 2.06473 R28 2.06413 0.00001 -0.00002 0.00004 0.00003 2.06416 R29 2.58119 0.00002 0.00001 0.00000 0.00001 2.58120 R30 2.04028 0.00001 0.00000 0.00001 0.00001 2.04029 R31 2.78690 0.00000 0.00003 -0.00006 -0.00002 2.78688 R32 2.71386 -0.00005 -0.00003 0.00000 -0.00002 2.71384 R33 2.64491 0.00007 0.00003 0.00000 0.00003 2.64494 R34 2.64401 0.00009 0.00003 0.00001 0.00004 2.64405 R35 2.61842 -0.00004 0.00004 -0.00010 -0.00006 2.61836 R36 2.04972 -0.00001 -0.00002 0.00003 0.00001 2.04972 R37 2.64399 0.00009 0.00001 0.00006 0.00007 2.64406 R38 2.04839 0.00000 -0.00002 0.00004 0.00002 2.04841 R39 2.64299 0.00004 0.00002 -0.00001 0.00001 2.64300 R40 2.61957 -0.00004 0.00003 -0.00008 -0.00005 2.61952 R41 2.04846 0.00001 -0.00002 0.00005 0.00003 2.04849 R42 2.04770 0.00000 -0.00001 0.00001 0.00000 2.04770 R43 2.63338 0.00000 0.00001 -0.00003 -0.00002 2.63336 R44 2.63562 0.00001 0.00001 0.00000 0.00001 2.63563 R45 2.61831 0.00002 -0.00004 0.00009 0.00005 2.61836 R46 2.04396 0.00001 0.00001 -0.00002 0.00000 2.04396 R47 2.61766 0.00002 -0.00001 0.00002 0.00001 2.61768 R48 2.62747 -0.00002 -0.00001 0.00000 0.00000 2.62747 R49 2.04688 0.00001 0.00000 0.00000 0.00000 2.04688 R50 2.61559 0.00000 0.00003 -0.00005 -0.00003 2.61556 R51 2.04749 0.00000 -0.00001 0.00001 0.00000 2.04749 A1 1.56235 0.00001 -0.00006 0.00012 0.00006 1.56241 A2 1.86623 -0.00002 -0.00001 -0.00003 -0.00004 1.86618 A3 1.91273 0.00002 0.00021 -0.00029 -0.00009 1.91265 A4 2.10763 -0.00003 -0.00015 0.00029 0.00014 2.10777 A5 2.26051 0.00002 -0.00007 0.00006 -0.00002 2.26050 A6 1.78674 -0.00002 -0.00033 0.00047 0.00014 1.78688 A7 1.78520 -0.00002 -0.00027 0.00040 0.00013 1.78532 A8 1.95886 -0.00005 -0.00006 0.00003 -0.00003 1.95883 A9 2.01084 0.00002 0.00036 -0.00051 -0.00015 2.01069 A10 2.12217 -0.00002 -0.00019 0.00025 0.00005 2.12222 A11 2.15015 0.00000 -0.00016 0.00026 0.00010 2.15025 A12 1.92923 0.00000 0.00003 -0.00006 -0.00003 1.92920 A13 2.14416 0.00000 0.00004 -0.00003 0.00000 2.14416 A14 2.20979 0.00001 -0.00007 0.00010 0.00002 2.20981 A15 1.95469 0.00004 0.00002 0.00015 0.00017 1.95485 A16 1.90517 0.00000 -0.00011 0.00027 0.00016 1.90533 A17 1.85621 0.00000 -0.00001 -0.00001 -0.00002 1.85619 A18 1.92885 0.00000 0.00018 -0.00022 -0.00004 1.92880 A19 1.91818 -0.00004 -0.00009 -0.00009 -0.00018 1.91800 A20 1.89867 -0.00001 -0.00001 -0.00009 -0.00009 1.89858 A21 1.91627 -0.00001 -0.00018 0.00020 0.00003 1.91630 A22 1.92936 -0.00002 -0.00001 -0.00007 -0.00008 1.92928 A23 1.86717 0.00001 0.00005 -0.00006 -0.00001 1.86716 A24 1.91631 0.00000 -0.00006 0.00013 0.00006 1.91637 A25 1.90699 0.00002 0.00013 -0.00005 0.00008 1.90707 A26 1.92709 0.00000 0.00007 -0.00015 -0.00008 1.92701 A27 1.94263 -0.00001 0.00012 -0.00026 -0.00015 1.94248 A28 1.92771 -0.00010 -0.00022 0.00007 -0.00015 1.92756 A29 1.88449 0.00005 0.00010 -0.00001 0.00010 1.88458 A30 1.91499 0.00009 0.00001 0.00011 0.00012 1.91511 A31 1.90355 -0.00003 0.00000 0.00000 0.00001 1.90356 A32 1.88931 0.00000 -0.00001 0.00009 0.00008 1.88939 A33 1.92040 0.00001 0.00017 -0.00030 -0.00012 1.92028 A34 1.92776 -0.00002 -0.00011 0.00014 0.00004 1.92780 A35 1.92819 0.00000 -0.00002 0.00006 0.00004 1.92823 A36 1.89979 0.00000 -0.00004 0.00006 0.00002 1.89980 A37 1.89519 0.00000 0.00006 -0.00009 -0.00003 1.89516 A38 1.89179 0.00000 -0.00006 0.00012 0.00006 1.89185 A39 1.98437 0.00002 0.00008 -0.00009 -0.00001 1.98436 A40 2.14195 0.00006 -0.00001 0.00028 0.00027 2.14221 A41 2.15678 -0.00008 -0.00007 -0.00017 -0.00024 2.15654 A42 1.92618 -0.00002 0.00007 -0.00016 -0.00009 1.92609 A43 2.11176 0.00000 -0.00007 0.00008 0.00001 2.11177 A44 2.24497 0.00002 0.00002 0.00008 0.00010 2.24506 A45 1.99292 0.00004 -0.00003 0.00010 0.00006 1.99298 A46 2.08172 -0.00002 0.00002 -0.00008 -0.00006 2.08167 A47 2.20848 -0.00002 0.00001 -0.00002 -0.00001 2.20847 A48 2.11410 0.00000 -0.00002 0.00005 0.00002 2.11412 A49 2.09045 -0.00003 0.00000 -0.00005 -0.00004 2.09041 A50 2.07863 0.00003 0.00002 0.00000 0.00002 2.07865 A51 2.10678 -0.00002 -0.00001 -0.00001 -0.00002 2.10676 A52 2.09880 0.00003 0.00004 0.00000 0.00004 2.09884 A53 2.07743 -0.00001 -0.00002 0.00001 -0.00002 2.07742 A54 2.08910 -0.00002 -0.00005 0.00006 0.00001 2.08911 A55 2.10097 -0.00002 -0.00005 0.00004 -0.00001 2.10096 A56 2.09307 0.00004 0.00010 -0.00010 0.00000 2.09307 A57 2.09232 0.00001 -0.00002 0.00009 0.00007 2.09239 A58 2.09486 -0.00007 -0.00008 0.00002 -0.00006 2.09480 A59 2.09599 0.00005 0.00011 -0.00011 -0.00001 2.09599 A60 2.08991 -0.00004 -0.00009 0.00009 0.00001 2.08991 A61 2.09300 0.00004 0.00010 -0.00011 -0.00001 2.09300 A62 2.10027 0.00000 -0.00002 0.00002 0.00000 2.10027 A63 2.10589 0.00000 0.00002 -0.00004 -0.00001 2.10588 A64 2.08374 0.00002 0.00005 -0.00003 0.00001 2.08375 A65 2.09354 -0.00002 -0.00007 0.00007 0.00000 2.09354 A66 2.09801 0.00000 -0.00003 0.00003 0.00000 2.09801 A67 2.14011 0.00001 0.00005 -0.00005 0.00000 2.14012 A68 2.04453 -0.00002 -0.00002 0.00001 0.00000 2.04453 A69 2.09333 0.00001 -0.00001 0.00003 0.00001 2.09334 A70 2.08754 0.00000 0.00007 -0.00012 -0.00005 2.08750 A71 2.10227 -0.00001 -0.00006 0.00009 0.00004 2.10231 A72 2.07085 -0.00001 -0.00007 0.00010 0.00003 2.07088 A73 2.07568 0.00001 0.00001 0.00000 0.00001 2.07568 A74 2.13666 -0.00001 0.00006 -0.00010 -0.00004 2.13662 A75 2.06333 0.00000 -0.00004 0.00007 0.00003 2.06336 A76 2.09983 0.00000 0.00010 -0.00015 -0.00006 2.09978 A77 2.12002 -0.00001 -0.00006 0.00008 0.00003 2.12005 A78 2.08120 -0.00001 0.00000 -0.00002 -0.00001 2.08118 A79 2.11966 0.00000 -0.00006 0.00011 0.00004 2.11970 A80 2.08233 0.00001 0.00006 -0.00009 -0.00003 2.08230 A81 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A82 2.05105 -0.00002 -0.00001 -0.00002 -0.00002 2.05102 A83 2.14732 0.00002 0.00001 0.00001 0.00002 2.14733 A84 3.14225 -0.00017 -0.00102 -0.00421 -0.00524 3.13702 A85 3.14537 -0.00011 -0.00102 -0.00216 -0.00318 3.14219 D1 0.00103 -0.00008 -0.00110 -0.00054 -0.00164 -0.00061 D2 3.12852 -0.00003 -0.00059 0.00039 -0.00020 3.12832 D3 0.00686 0.00008 0.00103 0.00061 0.00164 0.00849 D4 -3.11142 0.00003 0.00030 0.00045 0.00075 -3.11067 D5 1.21594 0.00001 0.00090 -0.00013 0.00077 1.21670 D6 -0.90086 0.00003 0.00110 -0.00038 0.00072 -0.90014 D7 -2.99978 0.00003 0.00098 -0.00012 0.00086 -2.99892 D8 0.00623 0.00002 0.00029 -0.00007 0.00022 0.00644 D9 3.08154 0.00003 0.00011 0.00069 0.00080 3.08234 D10 -0.00804 -0.00001 -0.00021 0.00013 -0.00008 -0.00812 D11 3.13777 0.00000 0.00021 -0.00044 -0.00024 3.13753 D12 -3.07578 -0.00002 -0.00001 -0.00073 -0.00074 -3.07652 D13 0.07002 0.00000 0.00040 -0.00130 -0.00090 0.06913 D14 -1.60524 0.00003 0.00036 0.00031 0.00067 -1.60457 D15 2.53618 -0.00001 0.00019 0.00030 0.00050 2.53667 D16 0.49050 0.00000 0.00026 0.00028 0.00053 0.49104 D17 1.45538 0.00003 0.00016 0.00123 0.00138 1.45676 D18 -0.68639 0.00000 -0.00001 0.00122 0.00121 -0.68518 D19 -2.73207 0.00001 0.00006 0.00119 0.00125 -2.73082 D20 -0.00265 -0.00002 -0.00028 -0.00001 -0.00029 -0.00294 D21 3.13177 0.00000 0.00000 -0.00001 -0.00001 3.13176 D22 -0.00195 0.00002 0.00017 0.00008 0.00024 -0.00170 D23 -3.13624 -0.00001 -0.00012 0.00008 -0.00004 -3.13627 D24 0.00589 0.00000 0.00003 -0.00012 -0.00009 0.00580 D25 -3.14011 -0.00001 -0.00040 0.00048 0.00007 -3.14004 D26 -0.00864 0.00005 0.00085 0.00031 0.00116 -0.00747 D27 -3.13599 0.00001 0.00033 -0.00063 -0.00030 -3.13629 D28 0.01429 0.00001 -0.00003 0.00017 0.00015 0.01444 D29 -3.13826 -0.00001 -0.00019 -0.00020 -0.00038 -3.13864 D30 0.92983 0.00000 -0.00048 -0.00083 -0.00131 0.92853 D31 3.05445 -0.00003 -0.00064 -0.00070 -0.00134 3.05311 D32 -1.11286 -0.00002 -0.00052 -0.00083 -0.00135 -1.11421 D33 3.05811 0.00003 -0.00047 -0.00054 -0.00102 3.05710 D34 -1.10045 0.00000 -0.00064 -0.00041 -0.00105 -1.10151 D35 1.01542 0.00001 -0.00051 -0.00055 -0.00106 1.01436 D36 -1.12934 0.00000 -0.00043 -0.00084 -0.00127 -1.13061 D37 0.99528 -0.00003 -0.00059 -0.00072 -0.00131 0.99397 D38 3.11115 -0.00002 -0.00046 -0.00085 -0.00131 3.10984 D39 -1.03101 -0.00002 -0.00064 0.00070 0.00006 -1.03096 D40 1.10070 0.00001 -0.00071 0.00071 0.00000 1.10070 D41 -3.11976 -0.00001 -0.00078 0.00086 0.00008 -3.11968 D42 3.13540 0.00000 -0.00038 0.00041 0.00003 3.13543 D43 -1.01607 0.00003 -0.00044 0.00042 -0.00002 -1.01610 D44 1.04665 0.00001 -0.00052 0.00056 0.00005 1.04670 D45 1.03165 -0.00002 -0.00054 0.00048 -0.00006 1.03159 D46 -3.11982 0.00001 -0.00061 0.00050 -0.00011 -3.11993 D47 -1.05710 -0.00001 -0.00068 0.00064 -0.00004 -1.05713 D48 -0.03472 -0.00001 -0.00024 0.00057 0.00033 -0.03439 D49 -3.14043 -0.00001 -0.00035 0.00058 0.00023 -3.14020 D50 2.03878 0.00000 -0.00035 0.00075 0.00039 2.03917 D51 -1.06694 -0.00001 -0.00046 0.00076 0.00030 -1.06664 D52 -2.13509 0.00001 -0.00030 0.00078 0.00047 -2.13461 D53 1.04238 0.00001 -0.00042 0.00079 0.00038 1.04276 D54 1.00205 -0.00003 0.00023 -0.00039 -0.00017 1.00188 D55 3.09990 -0.00003 0.00022 -0.00042 -0.00020 3.09971 D56 -1.09037 -0.00004 0.00006 -0.00014 -0.00008 -1.09044 D57 -1.13701 0.00004 0.00043 -0.00039 0.00004 -1.13697 D58 0.96084 0.00004 0.00042 -0.00041 0.00001 0.96085 D59 3.05376 0.00003 0.00026 -0.00013 0.00013 3.05389 D60 3.07944 0.00001 0.00043 -0.00056 -0.00013 3.07931 D61 -1.10589 0.00000 0.00042 -0.00059 -0.00017 -1.10606 D62 0.98703 0.00000 0.00026 -0.00031 -0.00004 0.98698 D63 2.36942 -0.00002 0.00109 -0.00362 -0.00253 2.36689 D64 -0.78767 0.00003 0.00166 -0.00260 -0.00094 -0.78861 D65 -1.76588 -0.00004 0.00109 -0.00382 -0.00273 -1.76862 D66 1.36021 0.00001 0.00166 -0.00280 -0.00114 1.35907 D67 0.30964 -0.00002 0.00110 -0.00370 -0.00261 0.30704 D68 -2.84745 0.00003 0.00167 -0.00268 -0.00102 -2.84846 D69 -0.01322 -0.00007 -0.00080 -0.00057 -0.00137 -0.01460 D70 3.14026 -0.00005 -0.00062 -0.00017 -0.00079 3.13947 D71 3.10278 -0.00001 0.00000 -0.00040 -0.00040 3.10238 D72 -0.02692 0.00001 0.00018 0.00000 0.00018 -0.02674 D73 2.82818 0.00002 -0.00003 0.00099 0.00096 2.82914 D74 -0.31252 0.00002 0.00002 0.00089 0.00091 -0.31162 D75 -0.32585 0.00000 -0.00021 0.00057 0.00036 -0.32550 D76 2.81663 0.00000 -0.00016 0.00047 0.00030 2.81694 D77 3.12978 0.00000 0.00010 -0.00016 -0.00006 3.12972 D78 -0.03228 0.00000 0.00017 -0.00022 -0.00005 -0.03233 D79 -0.01270 0.00000 0.00005 -0.00006 -0.00001 -0.01271 D80 3.10842 0.00000 0.00012 -0.00012 0.00000 3.10842 D81 -3.13337 0.00000 -0.00009 0.00015 0.00006 -3.13331 D82 0.00293 0.00000 -0.00009 0.00014 0.00005 0.00298 D83 0.00910 0.00000 -0.00005 0.00005 0.00000 0.00910 D84 -3.13779 0.00000 -0.00005 0.00005 0.00000 -3.13779 D85 0.00729 0.00000 -0.00001 -0.00002 -0.00004 0.00725 D86 3.13867 0.00000 0.00000 0.00005 0.00005 3.13872 D87 -3.11408 0.00000 -0.00008 0.00004 -0.00005 -3.11412 D88 0.01730 0.00000 -0.00007 0.00011 0.00004 0.01734 D89 3.13978 0.00001 -0.00004 0.00025 0.00021 3.13999 D90 0.00182 0.00000 -0.00003 0.00012 0.00009 0.00191 D91 0.00835 0.00000 -0.00006 0.00018 0.00012 0.00848 D92 -3.12960 0.00000 -0.00005 0.00005 0.00000 -3.12960 D93 3.13987 -0.00001 0.00005 -0.00026 -0.00022 3.13966 D94 0.00057 0.00000 0.00005 -0.00020 -0.00015 0.00042 D95 -0.00537 0.00000 0.00004 -0.00013 -0.00009 -0.00546 D96 3.13852 0.00000 0.00004 -0.00007 -0.00002 3.13849 D97 -0.00017 0.00000 0.00000 0.00004 0.00004 -0.00012 D98 -3.13644 0.00000 0.00000 0.00005 0.00005 -3.13639 D99 3.13913 0.00000 -0.00001 -0.00002 -0.00002 3.13911 D100 0.00286 0.00000 0.00000 -0.00001 -0.00002 0.00284 D101 -3.10697 0.00000 -0.00003 0.00001 -0.00003 -3.10699 D102 0.02516 0.00000 0.00011 -0.00022 -0.00011 0.02505 D103 0.00067 0.00001 0.00007 -0.00001 0.00006 0.00073 D104 3.13279 0.00001 0.00022 -0.00023 -0.00002 3.13277 D105 -0.02609 0.00001 -0.00003 0.00043 0.00040 -0.02569 D106 3.10512 0.00000 0.00009 -0.00014 -0.00005 3.10507 D107 -3.13284 0.00001 -0.00014 0.00045 0.00031 -3.13253 D108 -0.00164 -0.00001 -0.00001 -0.00013 -0.00014 -0.00178 D109 3.14054 0.00000 -0.00002 0.00000 -0.00002 3.14052 D110 0.00079 0.00000 -0.00010 0.00016 0.00006 0.00085 D111 0.00850 0.00000 -0.00017 0.00023 0.00006 0.00856 D112 -3.13125 0.00000 -0.00025 0.00039 0.00014 -3.13111 D113 -3.14107 0.00000 -0.00001 -0.00001 -0.00003 -3.14109 D114 -0.00088 0.00000 -0.00002 0.00003 0.00002 -0.00086 D115 -0.00132 0.00000 0.00007 -0.00018 -0.00011 -0.00143 D116 3.13887 0.00000 0.00006 -0.00013 -0.00007 3.13880 D117 0.00037 0.00000 -0.00001 0.00004 0.00003 0.00041 D118 3.14134 0.00000 -0.00001 0.00000 -0.00002 3.14132 D119 -3.13980 0.00000 0.00000 0.00000 -0.00001 -3.13981 D120 0.00116 0.00000 -0.00001 -0.00005 -0.00006 0.00111 D121 3.13252 -0.00001 0.00010 -0.00045 -0.00035 3.13217 D122 0.00112 0.00000 -0.00002 0.00011 0.00009 0.00122 D123 -0.00847 -0.00001 0.00011 -0.00041 -0.00030 -0.00877 D124 -3.13986 0.00001 -0.00001 0.00015 0.00014 -3.13972 Item Value Threshold Converged? Maximum Force 0.000170 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.008334 0.000006 NO RMS Displacement 0.001518 0.000004 NO Predicted change in Energy=-1.176020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.990143 7.921735 6.666945 2 9 0 -2.028306 10.803730 2.837959 3 9 0 2.389155 9.503385 -0.019766 4 8 0 1.075048 8.397770 4.445835 5 7 0 1.120728 11.155129 5.092350 6 7 0 2.129404 10.892121 5.953276 7 7 0 2.736743 12.504089 4.486821 8 7 0 -0.505963 7.358744 6.483972 9 7 0 3.780219 4.288945 11.996005 10 6 0 3.069993 11.725554 5.550228 11 6 0 1.504512 12.111145 4.226244 12 6 0 -0.106608 10.393174 5.136535 13 6 0 -0.066077 9.168303 4.181594 14 6 0 -1.361488 8.311016 4.364223 15 6 0 -1.361132 7.093711 3.428411 16 6 0 -1.492474 7.853628 5.793360 17 6 0 -2.206722 7.236307 8.034828 18 6 0 -0.887214 7.010821 7.763220 19 6 0 2.994665 4.751333 11.279563 20 6 0 0.112791 6.436798 8.682666 21 6 0 -0.105065 6.412475 10.065036 22 6 0 0.834231 5.858356 10.919723 23 6 0 2.017472 5.324866 10.397213 24 6 0 2.250767 5.353528 9.018490 25 6 0 1.302553 5.906443 8.171908 26 6 0 0.049983 9.656967 2.740374 27 6 0 1.175349 9.341399 1.981529 28 6 0 1.293880 9.822226 0.687473 29 6 0 0.325745 10.620034 0.100077 30 6 0 -0.802544 10.941774 0.846163 31 6 0 -0.919029 10.459210 2.138167 32 1 0 4.029296 11.778483 6.044720 33 1 0 0.861942 12.482953 3.440996 34 1 0 0.939938 7.980162 5.313583 35 1 0 -2.220471 8.943199 4.127126 36 1 0 -2.754893 7.021590 8.939869 37 1 0 -1.006751 6.846095 10.483892 38 1 0 0.661180 5.844769 11.989704 39 1 0 3.169732 4.942013 8.616938 40 1 0 1.477680 5.926041 7.102734 41 1 0 1.955565 8.728496 2.412237 42 1 0 0.454752 10.979362 -0.913571 43 1 0 -1.591791 11.562181 0.438572 44 1 0 -0.943099 11.046585 4.884838 45 1 0 -0.221973 10.056392 6.167372 46 1 0 -0.474028 6.483440 3.609195 47 1 0 -2.250711 6.482160 3.597089 48 1 0 -1.356205 7.414375 2.384244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887961 0.000000 3 F 8.726429 5.419543 0.000000 4 O 4.656793 4.243196 4.784438 0.000000 5 N 5.462001 3.888724 5.520045 2.832508 0.000000 6 N 5.961735 5.196111 6.137857 3.099328 1.351960 7 N 7.651676 5.321246 5.425345 4.429985 2.190403 8 N 2.553741 5.242029 7.435038 2.780858 4.358357 9 N 9.350607 12.651134 13.172099 9.011408 10.093455 10 C 7.241640 5.847976 6.035429 4.034060 2.081988 11 C 6.611362 4.014657 5.060790 3.744571 1.345882 12 C 4.094502 3.024059 5.797240 2.419714 1.445296 13 C 4.034981 2.886230 4.877690 1.402037 2.487059 14 C 2.847207 2.997958 5.891385 2.439445 3.844547 15 C 3.718522 3.815494 5.635699 2.944604 5.042166 16 C 1.735166 4.210061 7.182003 2.950268 4.268506 17 C 1.718913 6.306012 9.546633 4.999988 5.923451 18 C 2.540452 6.320320 8.804676 4.096235 5.323595 19 C 8.194243 11.537869 12.272875 7.980055 9.099552 20 C 3.987025 7.603617 9.503583 4.766769 6.014063 21 C 4.706226 8.672521 10.838731 6.075318 6.980182 22 C 6.080254 9.897765 11.635138 6.958293 7.880111 23 C 6.762753 10.174900 11.229942 6.763860 7.933327 24 C 6.292264 9.285157 9.946383 5.617731 7.095783 25 C 4.975294 7.970511 9.012336 4.487994 6.088139 26 C 5.260357 2.375684 3.621282 2.354768 2.987102 27 C 6.428056 3.624264 2.346219 2.640701 3.601363 28 C 7.597290 4.077360 1.342189 4.025202 4.605384 29 C 7.835796 3.615425 2.349240 4.938170 5.083416 30 C 6.912868 2.342819 3.606347 4.791132 4.666327 31 C 5.589108 1.356060 4.063786 3.681197 3.656790 32 H 8.033318 6.923006 6.681625 4.765841 3.123356 33 H 6.786017 3.396613 4.815295 4.212343 2.134726 34 H 4.156987 4.786619 5.732805 0.972439 3.187797 35 H 2.843672 2.271663 6.225686 3.355520 4.121638 36 H 2.455970 7.215665 10.625234 6.062892 6.849086 37 H 4.433952 8.669876 11.354303 6.572649 7.222372 38 H 6.780687 10.750771 12.672756 7.974902 8.716915 39 H 7.115145 9.735293 9.798371 5.807587 7.431282 40 H 4.912652 7.366960 8.022355 3.651119 5.613593 41 H 6.573693 4.512102 2.589033 2.240582 3.710594 42 H 8.870209 4.502266 2.592163 5.981021 6.045288 43 H 7.348529 2.553988 4.505179 5.760528 5.401954 44 H 4.138960 2.329456 6.127032 3.358849 2.077071 45 H 3.531162 3.860874 6.738284 2.719739 2.041014 46 H 4.212999 4.655694 5.521526 2.600819 5.154384 47 H 3.470325 4.393371 6.613456 3.930725 5.953070 48 H 4.611800 3.485011 4.916395 3.335897 5.240446 6 7 8 9 10 6 N 0.000000 7 N 2.262254 0.000000 8 N 4.439769 6.401432 0.000000 9 N 9.101741 11.178787 7.627420 0.000000 10 C 1.319760 1.359414 5.720872 9.866895 0.000000 11 C 2.204349 1.319355 5.632465 11.257657 2.086228 12 C 2.432234 3.600380 3.344075 9.971026 3.469463 13 C 3.306137 4.367658 2.961241 9.983343 4.271725 14 C 4.623150 5.864502 2.476304 10.042823 5.718715 15 C 5.743405 6.869134 3.184024 10.378048 6.752107 16 C 4.730329 6.420289 1.301945 8.887129 5.988909 17 C 6.041509 8.048337 2.304936 7.760241 7.360048 18 C 5.238355 7.351452 1.379449 6.863673 6.541065 19 C 8.174795 10.310824 6.484649 1.159391 9.026113 20 C 5.600553 7.829576 2.463147 5.389019 6.821155 21 C 6.478167 8.734994 3.725609 4.830472 7.661155 22 C 7.189009 9.442857 4.870644 3.507175 8.261605 23 C 7.124284 9.326914 5.081126 2.595486 8.097522 24 C 6.331372 8.479547 4.247850 3.512571 7.300869 25 C 5.519329 7.691924 2.868629 4.835168 6.622621 26 C 4.021485 4.286591 4.427802 11.331241 4.614629 27 C 4.369181 4.326321 5.199012 11.515311 4.691427 28 C 5.437965 4.869219 6.550388 12.832848 5.515762 29 C 6.130837 5.348467 7.216777 13.911477 6.201389 30 C 5.889092 5.312417 6.686625 13.768836 6.143215 31 C 4.902593 4.802331 5.354394 12.543209 5.399824 32 H 2.098473 2.150406 6.347882 9.569379 1.080549 33 H 3.232454 2.146875 6.114604 12.200257 3.146109 34 H 3.209913 4.937404 1.961275 8.145369 4.315217 35 H 5.104364 6.114187 3.317342 10.935704 6.144569 36 H 6.910651 8.946815 3.347057 7.714597 8.218652 37 H 6.836101 9.054916 4.063614 5.633878 8.047982 38 H 8.004368 10.244401 5.828159 3.485546 9.047257 39 H 6.601603 8.627302 4.888851 3.495323 7.445206 40 H 5.138866 7.190199 2.523954 5.650298 6.211288 41 H 4.153366 4.378269 4.951198 10.718562 4.480100 42 H 7.068639 6.057764 8.291892 14.915682 7.012631 43 H 6.686422 6.000977 7.442766 14.674220 6.920112 44 H 3.256639 3.977936 4.043327 10.887798 4.124155 45 H 2.504646 4.191595 2.730969 9.124360 3.742193 46 H 5.631078 6.879498 3.005248 9.656760 6.618721 47 H 6.647164 7.869558 3.485202 10.569962 7.721258 48 H 6.081297 6.861358 4.187335 11.337421 6.942691 11 12 13 14 15 11 C 0.000000 12 C 2.525027 0.000000 13 C 3.336025 1.553662 0.000000 14 C 4.761719 2.550798 1.564092 0.000000 15 C 5.832932 3.921476 2.558981 1.535440 0.000000 16 C 5.437300 2.966705 2.522057 1.506252 2.487511 17 C 7.214057 4.772462 4.812731 3.916983 4.685556 18 C 6.651606 4.353060 4.261107 3.669962 4.361426 19 C 10.302267 8.898598 8.902748 8.914557 9.279024 20 C 7.348115 5.317526 5.268088 4.933065 5.496469 21 C 8.316073 6.335305 6.496999 6.138593 6.788710 22 C 9.184188 7.409117 7.560997 7.335618 7.903510 23 C 9.186815 7.607509 7.599151 7.532027 7.944053 24 C 8.317927 6.784160 6.581477 6.592217 6.879174 25 C 7.355772 5.597318 5.332493 5.232356 5.568266 26 C 3.216590 2.511595 1.526230 2.537857 3.005814 27 C 3.580305 3.564226 2.532072 3.629664 3.685011 28 C 4.219765 4.699096 3.806045 4.780505 4.691122 29 C 4.542924 5.060070 4.349693 5.134322 5.134035 30 C 4.256158 4.380934 3.848726 4.428324 4.667721 31 C 3.600348 3.107186 2.563116 3.125033 3.631359 32 H 3.129226 4.455287 5.201573 6.626307 7.605845 33 H 1.080625 2.860090 3.520882 4.816746 5.829764 34 H 4.308836 2.636139 1.924875 2.511436 3.103964 35 H 4.890930 2.754950 2.166807 1.092576 2.155753 36 H 8.140293 5.731173 5.871907 4.953860 5.685415 37 H 8.554844 6.479680 6.782070 6.302553 7.068714 38 H 10.012492 8.260957 8.517122 8.265683 8.885119 39 H 8.570158 7.250018 6.928511 7.068785 7.216603 40 H 6.821322 5.131392 4.629094 4.609601 4.787793 41 H 3.864761 3.800725 2.722331 3.871354 3.834790 42 H 5.366621 6.104304 5.432486 6.186591 6.103157 43 H 4.922897 5.063912 4.697731 5.102338 5.381409 44 H 2.749152 1.090879 2.188988 2.815923 4.233337 45 H 3.312210 1.090576 2.180899 2.756116 4.192501 46 H 5.997202 4.213524 2.775347 2.167415 1.091818 47 H 6.795808 4.718379 3.511358 2.173460 1.092610 48 H 5.799682 4.243800 2.823324 2.173548 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432162 0.000000 18 C 2.226435 1.365913 0.000000 19 C 7.736735 6.614970 5.704291 0.000000 20 C 3.596160 2.537528 1.474751 4.229641 0.000000 21 C 4.716889 3.036018 2.503624 3.720591 1.399643 22 C 5.972793 4.412342 3.775587 2.454070 2.420640 23 C 6.317422 5.203680 4.268204 1.436101 2.793542 24 C 5.537492 4.937779 3.764206 2.455295 2.420164 25 C 4.154659 3.755308 2.486313 3.722236 1.399172 26 C 3.866772 6.243681 5.754077 10.278820 6.759013 27 C 4.884752 7.246534 6.566103 10.527680 7.380445 28 C 6.140785 8.539603 7.920061 11.865875 8.762374 29 C 6.585773 8.990177 8.556953 12.905258 9.550165 30 C 5.872599 8.208478 7.956459 12.712049 9.085341 31 C 4.525299 6.842212 6.598001 11.465687 7.750801 32 H 6.779205 7.967423 7.060872 8.823541 7.129612 33 H 5.701538 7.618877 7.189255 11.214703 8.036934 34 H 2.482504 4.226105 3.206060 7.088029 3.796954 35 H 2.119784 4.264248 4.328145 9.794220 5.699044 36 H 3.490918 1.079673 2.207452 6.609511 2.937983 37 H 4.822047 2.755016 2.728275 4.586114 2.159934 38 H 6.860643 5.079595 4.649771 2.673023 3.404076 39 H 6.179504 5.874428 4.633315 2.675178 3.403468 40 H 3.775165 4.020002 2.684345 4.596420 2.149413 41 H 4.907786 7.152957 6.298001 9.773792 6.925747 42 H 7.651459 10.058218 9.635190 13.925229 10.622597 43 H 6.514368 8.763244 8.652270 13.599644 9.855975 44 H 3.364848 5.102686 4.957379 9.799423 6.065356 45 H 2.570258 3.921671 3.502111 8.038962 4.420433 46 H 2.772224 4.811991 4.207704 8.594566 5.107507 47 H 2.698047 4.501577 4.415343 9.462036 5.608145 48 H 3.439998 5.717009 5.414443 10.254197 6.540927 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407987 1.399174 0.000000 24 C 2.786857 2.424069 1.398615 0.000000 25 C 2.412756 2.787853 2.408594 1.386192 0.000000 26 C 8.012580 9.052416 9.014726 7.923243 6.718401 27 C 8.692591 9.598920 9.362983 8.159563 7.080670 28 C 10.075820 10.982827 10.725152 9.502144 8.446905 29 C 10.825413 11.832028 11.701784 10.534700 9.398221 30 C 10.295079 11.401613 11.433491 10.360412 9.135236 31 C 8.937217 10.067646 10.158561 9.135341 7.878397 32 H 7.877178 8.307948 8.039950 7.299762 6.814757 33 H 9.036797 9.990866 10.048005 9.157837 8.113331 34 H 5.111358 5.995168 5.835663 4.726924 3.549904 35 H 6.792517 8.061442 8.388474 7.536787 6.163915 36 H 2.942551 4.260838 5.270502 5.276859 4.277403 37 H 1.084667 2.134196 3.386381 3.871251 3.400162 38 H 2.147969 1.083970 2.155425 3.405322 3.871787 39 H 3.870858 3.405447 2.154915 1.084014 2.148147 40 H 3.393660 3.871435 3.392105 2.143724 1.083598 41 H 8.256844 9.048337 8.680343 7.424293 6.447031 42 H 11.903766 12.899440 12.741634 11.555151 10.440268 43 H 11.018105 12.176770 12.292494 11.266216 10.008451 44 H 7.000838 8.154537 8.478758 7.726498 6.501450 45 H 5.337001 6.428368 6.730082 6.029946 4.854320 46 H 6.466765 7.452925 7.323049 6.161305 4.930265 47 H 6.814909 7.970380 8.111621 7.136435 5.821177 48 H 7.846255 8.948386 8.941779 7.827552 6.545220 26 27 28 29 30 26 C 0.000000 27 C 1.393513 0.000000 28 C 2.406033 1.385578 0.000000 29 C 2.823954 2.428291 1.385214 0.000000 30 C 2.442452 2.786094 2.381925 1.390395 0.000000 31 C 1.394716 2.379171 2.721623 2.393562 1.384092 32 H 5.590570 5.531177 6.325310 7.099090 7.146451 33 H 3.022639 3.478165 3.853301 3.862604 3.446579 34 H 3.197671 3.607072 4.991931 5.875952 5.636066 35 H 2.754542 4.036551 4.995454 5.050952 4.095062 36 H 7.297005 8.321467 9.609275 10.029011 9.202587 37 H 8.305405 9.125694 10.493812 11.128422 10.473878 38 H 10.022800 10.613876 11.998371 12.817134 12.341008 39 H 8.154608 8.207364 9.497985 10.623800 10.590612 40 H 5.915092 6.163021 7.507971 8.508686 8.336768 41 H 2.144989 1.081618 2.146832 3.402987 3.867604 42 H 3.906902 3.403496 2.146262 1.083162 2.163069 43 H 3.409334 3.869064 3.378830 2.163137 1.083488 44 H 2.741528 3.978025 4.911314 4.968485 4.042479 45 H 3.460898 4.470459 5.690513 6.117986 5.425517 46 H 3.331773 3.679358 4.775925 5.483153 5.255380 47 H 4.013297 4.745858 5.673274 5.999102 5.436262 48 H 2.670844 3.206924 3.962288 4.280493 3.887773 31 32 33 34 35 31 C 0.000000 32 H 6.441084 0.000000 33 H 2.994121 4.160263 0.000000 34 H 4.436745 4.950347 4.877273 0.000000 35 H 2.819219 7.125699 4.743616 3.510457 0.000000 36 H 7.839055 8.776967 8.552519 5.265034 5.209673 37 H 9.094692 8.330455 9.212414 5.639840 6.802900 38 H 10.992858 9.049641 10.825257 7.014856 8.928848 39 H 9.440970 7.354759 9.433029 5.011436 8.076026 40 H 7.137280 6.471570 7.535287 2.776624 5.624394 41 H 3.366568 5.176650 4.043550 3.163750 4.519537 42 H 3.386877 7.863445 4.624807 6.928784 6.058993 43 H 2.134895 7.941808 3.985371 6.557915 4.567246 44 H 2.808877 5.158073 2.721398 3.623894 2.574886 45 H 4.108849 4.588456 3.807387 2.527790 3.065256 46 H 4.262475 7.365405 6.148761 2.672904 3.060838 47 H 4.440581 8.572072 6.761841 3.920536 2.517651 48 H 3.085886 7.838887 5.632706 3.764760 2.474246 36 37 38 39 40 36 H 0.000000 37 H 2.338975 0.000000 38 H 4.728208 2.460105 0.000000 39 H 6.287297 4.955205 4.299227 0.000000 40 H 4.742358 4.295477 4.955376 2.474705 0.000000 41 H 8.228725 8.801725 10.085593 7.369530 5.484787 42 H 11.093064 12.211554 13.888886 11.603935 9.531190 43 H 9.707824 11.112705 13.084087 11.549217 9.251962 44 H 5.993869 6.999827 8.950516 8.252864 6.082698 45 H 4.828297 5.436381 7.239978 6.607640 4.563280 46 H 5.823060 6.904836 8.481128 6.382044 4.040381 47 H 5.393559 7.007706 8.906254 7.546665 5.147788 48 H 6.714673 8.127076 9.939737 8.089695 5.701771 41 42 43 44 45 41 H 0.000000 42 H 4.287171 0.000000 43 H 4.950643 2.521172 0.000000 44 H 4.459770 5.964901 4.522822 0.000000 45 H 4.539385 7.172836 6.079717 1.773528 0.000000 46 H 3.517941 6.444483 6.090637 4.761259 4.401566 47 H 4.913518 6.920289 6.018058 4.919565 4.847398 48 H 3.563077 5.183076 4.587530 4.429060 4.751714 46 47 48 46 H 0.000000 47 H 1.776724 0.000000 48 H 1.773523 1.772050 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327731 0.0729576 0.0654570 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5582796343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5158304580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.002703 0.000161 0.000618 Rot= 1.000000 0.000011 -0.000031 0.000063 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2265 855. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3633 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714662 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 -0.000003874 -0.000009827 0.000015039 2 9 0.000019382 -0.000017319 -0.000016805 3 9 0.000052236 -0.000016782 -0.000022217 4 8 0.000067961 -0.000000192 0.000039371 5 7 0.000154467 0.000076233 -0.000021252 6 7 -0.000017575 -0.000066681 0.000052844 7 7 0.000038907 0.000067792 -0.000047313 8 7 0.000074272 -0.000007625 -0.000018050 9 7 0.000095427 -0.000101161 -0.000061855 10 6 -0.000100785 -0.000023159 -0.000015843 11 6 -0.000015117 -0.000014526 -0.000020693 12 6 -0.000064322 -0.000002538 0.000028120 13 6 -0.000002009 0.000020037 -0.000016906 14 6 -0.000087427 -0.000018538 -0.000016449 15 6 0.000021014 0.000001260 -0.000014338 16 6 -0.000034376 0.000044423 0.000012776 17 6 -0.000002363 0.000017838 -0.000000149 18 6 -0.000023125 0.000003702 -0.000026091 19 6 -0.000187168 0.000190871 0.000146496 20 6 -0.000019281 0.000001180 -0.000007191 21 6 -0.000021615 0.000020557 0.000047495 22 6 -0.000016958 -0.000007582 0.000094851 23 6 0.000073929 -0.000077118 -0.000133200 24 6 0.000037879 -0.000019992 -0.000034378 25 6 0.000047516 -0.000010016 -0.000033198 26 6 -0.000001433 0.000027036 0.000024391 27 6 -0.000004444 0.000013917 -0.000003886 28 6 -0.000030915 0.000008475 0.000029178 29 6 -0.000030444 0.000006084 0.000010745 30 6 -0.000006388 0.000011888 -0.000017986 31 6 -0.000002297 -0.000004716 0.000008850 32 1 -0.000011026 -0.000008173 -0.000001408 33 1 0.000001065 -0.000000457 0.000022414 34 1 -0.000012123 -0.000039261 0.000002755 35 1 0.000001706 -0.000037706 0.000015124 36 1 -0.000007459 0.000003494 -0.000001433 37 1 0.000015706 -0.000016901 0.000007677 38 1 -0.000018009 0.000004262 -0.000006299 39 1 -0.000006319 0.000000116 -0.000020749 40 1 0.000007228 -0.000006931 0.000006509 41 1 0.000004874 -0.000014103 -0.000009576 42 1 -0.000006734 0.000006428 -0.000005337 43 1 0.000010066 0.000000994 -0.000004690 44 1 0.000033656 -0.000020630 0.000031940 45 1 -0.000018503 0.000003210 -0.000017929 46 1 -0.000007817 -0.000015517 -0.000001959 47 1 0.000010473 0.000022593 0.000000116 48 1 -0.000007860 0.000005061 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190871 RMS 0.000043651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000273203 RMS 0.000027787 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= -2.75D-07 DEPred=-1.18D-06 R= 2.34D-01 Trust test= 2.34D-01 RLast= 9.98D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00265 0.00288 0.00354 0.00731 0.00894 Eigenvalues --- 0.01093 0.01112 0.01243 0.01567 0.01617 Eigenvalues --- 0.01674 0.01733 0.01796 0.01954 0.02099 Eigenvalues --- 0.02107 0.02157 0.02163 0.02191 0.02192 Eigenvalues --- 0.02202 0.02206 0.02211 0.02217 0.02221 Eigenvalues --- 0.02228 0.02242 0.02251 0.02255 0.02273 Eigenvalues --- 0.02278 0.02354 0.02401 0.02457 0.02526 Eigenvalues --- 0.02620 0.03010 0.04246 0.04539 0.05054 Eigenvalues --- 0.05332 0.05451 0.05584 0.05622 0.05863 Eigenvalues --- 0.06784 0.06859 0.07950 0.09460 0.12663 Eigenvalues --- 0.15440 0.15918 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.16031 0.16078 0.16287 0.17785 Eigenvalues --- 0.18496 0.19073 0.20631 0.21980 0.22271 Eigenvalues --- 0.22404 0.22870 0.23298 0.23470 0.23637 Eigenvalues --- 0.24091 0.24369 0.24580 0.24893 0.24992 Eigenvalues --- 0.24997 0.25037 0.25176 0.25621 0.26114 Eigenvalues --- 0.26607 0.27808 0.28933 0.29131 0.30234 Eigenvalues --- 0.30866 0.32884 0.33315 0.34478 0.34532 Eigenvalues --- 0.34613 0.34634 0.34856 0.34937 0.35267 Eigenvalues --- 0.35400 0.35478 0.35505 0.35560 0.35569 Eigenvalues --- 0.35613 0.35810 0.35911 0.36045 0.36270 Eigenvalues --- 0.36951 0.38408 0.40283 0.41994 0.42586 Eigenvalues --- 0.43087 0.43411 0.44251 0.45849 0.46729 Eigenvalues --- 0.46808 0.46907 0.47100 0.47150 0.47600 Eigenvalues --- 0.47907 0.48205 0.48719 0.50177 0.51848 Eigenvalues --- 0.52290 0.53611 0.53994 0.55929 0.59556 Eigenvalues --- 0.63795 0.64743 1.28493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.92166393D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.44707 0.37986 0.18236 -0.00523 -0.00406 Iteration 1 RMS(Cart)= 0.00111172 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27899 0.00000 0.00002 -0.00009 -0.00007 3.27892 R2 3.24828 -0.00002 -0.00003 0.00001 -0.00002 3.24826 R3 2.56258 -0.00003 -0.00007 0.00008 0.00000 2.56258 R4 2.53637 0.00006 0.00015 -0.00013 0.00002 2.53639 R5 2.64947 0.00008 0.00020 -0.00019 0.00001 2.64948 R6 1.83764 0.00002 0.00010 -0.00009 0.00001 1.83766 R7 2.55483 -0.00005 -0.00001 -0.00004 -0.00005 2.55478 R8 2.54335 0.00000 -0.00008 0.00009 0.00001 2.54336 R9 2.73121 0.00006 0.00010 -0.00004 0.00006 2.73127 R10 2.49399 -0.00001 -0.00002 0.00004 0.00001 2.49400 R11 2.56892 0.00004 0.00004 -0.00003 0.00001 2.56893 R12 2.49322 -0.00001 0.00005 -0.00005 -0.00001 2.49321 R13 2.46032 0.00003 0.00000 0.00004 0.00005 2.46036 R14 2.60678 0.00001 0.00000 0.00000 0.00001 2.60679 R15 2.19093 0.00007 0.00002 -0.00001 0.00001 2.19095 R16 2.04194 -0.00001 -0.00001 0.00001 -0.00001 2.04193 R17 2.04209 -0.00002 -0.00002 0.00000 -0.00002 2.04207 R18 2.93600 0.00001 -0.00005 0.00009 0.00004 2.93603 R19 2.06146 -0.00005 -0.00004 0.00001 -0.00004 2.06143 R20 2.06089 -0.00002 -0.00002 0.00001 -0.00001 2.06088 R21 2.95571 0.00005 0.00000 0.00006 0.00006 2.95576 R22 2.88416 0.00001 -0.00007 0.00012 0.00005 2.88420 R23 2.90156 0.00000 0.00000 0.00001 0.00001 2.90157 R24 2.84640 -0.00002 -0.00002 0.00000 -0.00002 2.84638 R25 2.06467 -0.00003 -0.00001 -0.00003 -0.00004 2.06463 R26 2.06324 0.00000 0.00000 0.00001 0.00001 2.06325 R27 2.06473 -0.00002 0.00001 -0.00004 -0.00003 2.06470 R28 2.06416 0.00000 -0.00002 0.00003 0.00001 2.06417 R29 2.58120 0.00001 0.00000 0.00002 0.00002 2.58122 R30 2.04029 0.00000 -0.00001 0.00001 0.00001 2.04029 R31 2.78688 0.00002 0.00003 -0.00002 0.00001 2.78689 R32 2.71384 -0.00005 0.00000 -0.00004 -0.00005 2.71379 R33 2.64494 0.00006 0.00000 0.00006 0.00006 2.64501 R34 2.64405 0.00007 0.00000 0.00007 0.00006 2.64412 R35 2.61836 -0.00001 0.00005 -0.00009 -0.00003 2.61832 R36 2.04972 -0.00002 -0.00002 0.00000 -0.00002 2.04971 R37 2.64406 0.00005 -0.00003 0.00009 0.00006 2.64412 R38 2.04841 0.00000 -0.00002 0.00002 0.00000 2.04841 R39 2.64300 0.00005 0.00001 0.00003 0.00004 2.64304 R40 2.61952 -0.00001 0.00004 -0.00006 -0.00002 2.61950 R41 2.04849 0.00000 -0.00002 0.00004 0.00001 2.04850 R42 2.04770 -0.00001 -0.00001 0.00000 -0.00001 2.04770 R43 2.63336 0.00001 0.00002 -0.00002 0.00000 2.63335 R44 2.63563 0.00000 0.00000 0.00001 0.00001 2.63564 R45 2.61836 0.00000 -0.00005 0.00006 0.00002 2.61838 R46 2.04396 0.00001 0.00001 0.00000 0.00001 2.04397 R47 2.61768 0.00002 -0.00001 0.00002 0.00001 2.61769 R48 2.62747 -0.00002 0.00000 -0.00001 -0.00001 2.62746 R49 2.04688 0.00001 0.00000 0.00001 0.00000 2.04688 R50 2.61556 0.00001 0.00003 -0.00004 -0.00001 2.61555 R51 2.04749 -0.00001 -0.00001 0.00000 0.00000 2.04749 A1 1.56241 -0.00001 -0.00006 0.00007 0.00001 1.56242 A2 1.86618 0.00001 0.00000 -0.00001 -0.00001 1.86617 A3 1.91265 0.00007 0.00015 -0.00007 0.00007 1.91272 A4 2.10777 -0.00005 -0.00015 0.00021 0.00006 2.10783 A5 2.26050 -0.00002 -0.00003 -0.00007 -0.00010 2.26040 A6 1.78688 -0.00008 -0.00023 0.00014 -0.00009 1.78679 A7 1.78532 -0.00007 -0.00020 0.00014 -0.00005 1.78527 A8 1.95883 -0.00004 -0.00001 -0.00005 -0.00006 1.95877 A9 2.01069 0.00008 0.00025 -0.00017 0.00008 2.01078 A10 2.12222 -0.00005 -0.00012 0.00005 -0.00007 2.12215 A11 2.15025 -0.00003 -0.00013 0.00012 -0.00001 2.15024 A12 1.92920 0.00000 0.00003 -0.00004 -0.00001 1.92919 A13 2.14416 -0.00001 0.00002 -0.00001 0.00000 2.14417 A14 2.20981 0.00001 -0.00005 0.00006 0.00001 2.20982 A15 1.95485 -0.00003 -0.00008 0.00012 0.00004 1.95490 A16 1.90533 0.00000 -0.00014 0.00013 -0.00001 1.90532 A17 1.85619 0.00003 0.00001 0.00008 0.00009 1.85628 A18 1.92880 0.00003 0.00012 -0.00005 0.00006 1.92887 A19 1.91800 -0.00001 0.00005 -0.00015 -0.00010 1.91790 A20 1.89858 -0.00001 0.00004 -0.00012 -0.00008 1.89850 A21 1.91630 -0.00001 -0.00010 0.00003 -0.00007 1.91622 A22 1.92928 0.00000 0.00004 -0.00005 0.00000 1.92928 A23 1.86716 0.00001 0.00003 0.00001 0.00004 1.86720 A24 1.91637 0.00000 -0.00007 0.00008 0.00001 1.91638 A25 1.90707 0.00000 0.00002 0.00004 0.00006 1.90712 A26 1.92701 0.00001 0.00008 -0.00011 -0.00003 1.92698 A27 1.94248 0.00001 0.00014 -0.00018 -0.00004 1.94244 A28 1.92756 -0.00007 -0.00001 -0.00018 -0.00020 1.92736 A29 1.88458 0.00003 0.00000 0.00013 0.00012 1.88471 A30 1.91511 0.00005 -0.00006 0.00017 0.00011 1.91522 A31 1.90356 -0.00002 -0.00001 -0.00001 -0.00002 1.90354 A32 1.88939 0.00000 -0.00006 0.00008 0.00003 1.88942 A33 1.92028 0.00003 0.00016 -0.00013 0.00003 1.92031 A34 1.92780 -0.00002 -0.00008 0.00003 -0.00005 1.92775 A35 1.92823 -0.00001 -0.00003 0.00004 0.00001 1.92824 A36 1.89980 0.00000 -0.00003 0.00002 -0.00001 1.89979 A37 1.89516 0.00000 0.00005 -0.00003 0.00002 1.89518 A38 1.89185 0.00000 -0.00006 0.00007 0.00001 1.89185 A39 1.98436 0.00002 0.00004 -0.00001 0.00003 1.98439 A40 2.14221 0.00002 -0.00015 0.00037 0.00021 2.14242 A41 2.15654 -0.00004 0.00011 -0.00034 -0.00024 2.15631 A42 1.92609 0.00001 0.00008 -0.00011 -0.00003 1.92607 A43 2.11177 -0.00001 -0.00004 -0.00001 -0.00005 2.11172 A44 2.24506 0.00000 -0.00004 0.00012 0.00008 2.24514 A45 1.99298 0.00002 -0.00005 0.00008 0.00003 1.99302 A46 2.08167 0.00000 0.00004 -0.00006 -0.00002 2.08164 A47 2.20847 -0.00001 0.00001 -0.00002 -0.00001 2.20846 A48 2.11412 -0.00001 -0.00003 0.00002 -0.00001 2.11411 A49 2.09041 -0.00001 0.00002 -0.00005 -0.00002 2.09039 A50 2.07865 0.00001 0.00000 0.00003 0.00003 2.07868 A51 2.10676 0.00000 0.00000 -0.00001 -0.00001 2.10675 A52 2.09884 0.00002 0.00000 0.00006 0.00006 2.09890 A53 2.07742 -0.00001 0.00000 -0.00005 -0.00005 2.07736 A54 2.08911 -0.00003 -0.00004 -0.00001 -0.00004 2.08907 A55 2.10096 0.00000 -0.00002 -0.00001 -0.00003 2.10093 A56 2.09307 0.00003 0.00006 0.00002 0.00007 2.09314 A57 2.09239 -0.00008 -0.00005 -0.00004 -0.00009 2.09230 A58 2.09480 0.00003 -0.00001 0.00003 0.00002 2.09482 A59 2.09599 0.00005 0.00006 0.00001 0.00007 2.09606 A60 2.08991 -0.00003 -0.00005 0.00001 -0.00004 2.08987 A61 2.09300 0.00003 0.00006 0.00001 0.00007 2.09307 A62 2.10027 -0.00001 -0.00001 -0.00002 -0.00003 2.10024 A63 2.10588 -0.00001 0.00002 -0.00003 -0.00001 2.10587 A64 2.08375 0.00001 0.00002 0.00002 0.00005 2.08380 A65 2.09354 -0.00001 -0.00004 0.00000 -0.00004 2.09350 A66 2.09801 0.00001 -0.00001 0.00003 0.00002 2.09803 A67 2.14012 0.00000 0.00002 -0.00001 0.00001 2.14013 A68 2.04453 -0.00002 -0.00001 -0.00002 -0.00002 2.04451 A69 2.09334 0.00000 -0.00001 0.00002 0.00000 2.09335 A70 2.08750 0.00001 0.00006 -0.00006 0.00001 2.08750 A71 2.10231 -0.00001 -0.00005 0.00004 -0.00001 2.10230 A72 2.07088 -0.00001 -0.00005 0.00004 -0.00002 2.07086 A73 2.07568 0.00001 0.00000 0.00002 0.00002 2.07570 A74 2.13662 0.00000 0.00005 -0.00005 0.00000 2.13662 A75 2.06336 0.00000 -0.00004 0.00004 0.00000 2.06336 A76 2.09978 0.00001 0.00008 -0.00007 0.00001 2.09979 A77 2.12005 -0.00001 -0.00004 0.00003 -0.00001 2.12003 A78 2.08118 -0.00001 0.00001 -0.00002 -0.00001 2.08117 A79 2.11970 -0.00001 -0.00006 0.00005 -0.00001 2.11970 A80 2.08230 0.00001 0.00005 -0.00003 0.00002 2.08232 A81 2.08478 -0.00001 -0.00001 -0.00001 -0.00002 2.08477 A82 2.05102 -0.00001 0.00001 -0.00002 -0.00001 2.05101 A83 2.14733 0.00002 0.00000 0.00003 0.00003 2.14736 A84 3.13702 0.00027 0.00241 0.00195 0.00435 3.14137 A85 3.14219 0.00009 0.00127 -0.00040 0.00086 3.14306 D1 -0.00061 0.00000 0.00039 -0.00098 -0.00059 -0.00121 D2 3.12832 0.00001 -0.00019 0.00029 0.00010 3.12843 D3 0.00849 0.00000 -0.00041 0.00098 0.00056 0.00906 D4 -3.11067 0.00000 -0.00028 0.00052 0.00024 -3.11042 D5 1.21670 0.00002 0.00006 0.00127 0.00133 1.21804 D6 -0.90014 0.00003 0.00018 0.00119 0.00137 -0.89877 D7 -2.99892 0.00002 0.00005 0.00134 0.00139 -2.99753 D8 0.00644 0.00000 0.00002 0.00009 0.00011 0.00655 D9 3.08234 0.00000 -0.00039 0.00096 0.00057 3.08291 D10 -0.00812 0.00000 -0.00006 0.00000 -0.00006 -0.00817 D11 3.13753 0.00001 0.00025 -0.00023 0.00001 3.13755 D12 -3.07652 0.00000 0.00040 -0.00098 -0.00058 -3.07710 D13 0.06913 0.00001 0.00071 -0.00122 -0.00051 0.06862 D14 -1.60457 0.00001 -0.00018 0.00078 0.00060 -1.60397 D15 2.53667 0.00000 -0.00018 0.00068 0.00051 2.53718 D16 0.49104 0.00000 -0.00016 0.00072 0.00056 0.49160 D17 1.45676 0.00001 -0.00067 0.00185 0.00117 1.45794 D18 -0.68518 0.00000 -0.00067 0.00175 0.00108 -0.68410 D19 -2.73082 0.00001 -0.00065 0.00178 0.00113 -2.72968 D20 -0.00294 0.00000 0.00003 -0.00015 -0.00013 -0.00307 D21 3.13176 0.00000 0.00001 0.00002 0.00003 3.13178 D22 -0.00170 0.00000 -0.00006 0.00015 0.00010 -0.00161 D23 -3.13627 0.00000 -0.00004 -0.00002 -0.00006 -3.13633 D24 0.00580 0.00000 0.00006 -0.00008 -0.00002 0.00578 D25 -3.14004 -0.00001 -0.00025 0.00016 -0.00009 -3.14013 D26 -0.00747 0.00000 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0.00000 1.04671 D45 1.03159 -0.00001 -0.00023 0.00021 -0.00002 1.03157 D46 -3.11993 0.00002 -0.00022 0.00017 -0.00004 -3.11998 D47 -1.05713 0.00000 -0.00029 0.00024 -0.00005 -1.05719 D48 -0.03439 0.00000 -0.00027 0.00005 -0.00023 -0.03461 D49 -3.14020 0.00000 -0.00028 -0.00020 -0.00048 -3.14068 D50 2.03917 0.00000 -0.00036 0.00011 -0.00026 2.03892 D51 -1.06664 -0.00001 -0.00037 -0.00014 -0.00051 -1.06715 D52 -2.13461 0.00000 -0.00039 0.00016 -0.00023 -2.13484 D53 1.04276 -0.00001 -0.00039 -0.00009 -0.00049 1.04227 D54 1.00188 -0.00002 0.00023 -0.00015 0.00009 1.00197 D55 3.09971 -0.00002 0.00025 -0.00019 0.00006 3.09976 D56 -1.09044 -0.00003 0.00009 -0.00006 0.00004 -1.09041 D57 -1.13697 0.00003 0.00020 0.00009 0.00029 -1.13668 D58 0.96085 0.00002 0.00021 0.00005 0.00026 0.96111 D59 3.05389 0.00001 0.00006 0.00018 0.00024 3.05413 D60 3.07931 0.00001 0.00031 -0.00011 0.00020 3.07951 D61 -1.10606 0.00001 0.00032 -0.00015 0.00017 -1.10588 D62 0.98698 0.00000 0.00017 -0.00001 0.00015 0.98713 D63 2.36689 0.00000 0.00196 -0.00330 -0.00134 2.36555 D64 -0.78861 0.00000 0.00133 -0.00190 -0.00057 -0.78918 D65 -1.76862 0.00000 0.00209 -0.00353 -0.00145 -1.77006 D66 1.35907 0.00000 0.00146 -0.00213 -0.00068 1.35839 D67 0.30704 0.00000 0.00201 -0.00340 -0.00139 0.30565 D68 -2.84846 0.00000 0.00138 -0.00200 -0.00062 -2.84908 D69 -0.01460 0.00001 0.00037 -0.00082 -0.00044 -0.01504 D70 3.13947 0.00000 0.00014 -0.00045 -0.00032 3.13915 D71 3.10238 0.00000 0.00022 -0.00032 -0.00009 3.10228 D72 -0.02674 0.00000 -0.00001 0.00004 0.00003 -0.02671 D73 2.82914 0.00000 -0.00055 0.00115 0.00060 2.82973 D74 -0.31162 0.00000 -0.00049 0.00110 0.00061 -0.31101 D75 -0.32550 0.00001 -0.00030 0.00077 0.00047 -0.32503 D76 2.81694 0.00001 -0.00025 0.00073 0.00048 2.81741 D77 3.12972 0.00000 0.00009 -0.00007 0.00001 3.12973 D78 -0.03233 0.00000 0.00012 -0.00004 0.00008 -0.03225 D79 -0.01271 0.00000 0.00003 -0.00003 0.00000 -0.01271 D80 3.10842 0.00000 0.00007 0.00000 0.00007 3.10849 D81 -3.13331 0.00000 -0.00008 0.00006 -0.00002 -3.13333 D82 0.00298 0.00000 -0.00008 0.00004 -0.00004 0.00294 D83 0.00910 0.00000 -0.00003 0.00002 -0.00001 0.00910 D84 -3.13779 0.00000 -0.00003 0.00000 -0.00003 -3.13781 D85 0.00725 0.00000 0.00001 0.00001 0.00002 0.00727 D86 3.13872 0.00000 -0.00002 0.00006 0.00004 3.13876 D87 -3.11412 0.00000 -0.00002 -0.00003 -0.00005 -3.11417 D88 0.01734 0.00000 -0.00006 0.00003 -0.00003 0.01731 D89 3.13999 -0.00001 -0.00014 0.00011 -0.00003 3.13996 D90 0.00191 0.00000 -0.00007 0.00003 -0.00003 0.00188 D91 0.00848 0.00000 -0.00010 0.00005 -0.00005 0.00843 D92 -3.12960 0.00000 -0.00003 -0.00002 -0.00005 -3.12965 D93 3.13966 0.00001 0.00014 -0.00012 0.00002 3.13968 D94 0.00042 0.00000 0.00011 -0.00008 0.00003 0.00045 D95 -0.00546 0.00000 0.00007 -0.00005 0.00002 -0.00543 D96 3.13849 0.00000 0.00004 -0.00001 0.00003 3.13852 D97 -0.00012 0.00000 -0.00002 0.00002 0.00000 -0.00012 D98 -3.13639 0.00000 -0.00002 0.00004 0.00002 -3.13637 D99 3.13911 0.00000 0.00001 -0.00002 -0.00001 3.13910 D100 0.00284 0.00000 0.00001 0.00000 0.00001 0.00285 D101 -3.10699 0.00000 0.00000 -0.00013 -0.00013 -3.10712 D102 0.02505 0.00000 0.00012 -0.00019 -0.00007 0.02497 D103 0.00073 0.00000 0.00000 0.00011 0.00011 0.00085 D104 3.13277 0.00001 0.00013 0.00004 0.00017 3.13294 D105 -0.02569 0.00000 -0.00022 0.00041 0.00018 -0.02550 D106 3.10507 0.00000 0.00007 0.00005 0.00013 3.10519 D107 -3.13253 -0.00001 -0.00023 0.00017 -0.00007 -3.13260 D108 -0.00178 0.00000 0.00007 -0.00019 -0.00012 -0.00190 D109 3.14052 0.00000 0.00000 -0.00003 -0.00003 3.14049 D110 0.00085 0.00000 -0.00008 0.00004 -0.00004 0.00081 D111 0.00856 -0.00001 -0.00012 0.00003 -0.00009 0.00847 D112 -3.13111 -0.00001 -0.00021 0.00011 -0.00010 -3.13120 D113 -3.14109 0.00000 0.00001 -0.00005 -0.00004 -3.14114 D114 -0.00086 0.00000 -0.00002 0.00002 0.00001 -0.00085 D115 -0.00143 0.00000 0.00009 -0.00013 -0.00003 -0.00147 D116 3.13880 0.00000 0.00007 -0.00005 0.00001 3.13882 D117 0.00041 0.00000 -0.00002 0.00005 0.00003 0.00044 D118 3.14132 0.00000 0.00000 0.00003 0.00003 3.14136 D119 -3.13981 0.00000 0.00000 -0.00002 -0.00002 -3.13983 D120 0.00111 0.00000 0.00002 -0.00004 -0.00002 0.00109 D121 3.13217 0.00001 0.00023 -0.00024 0.00000 3.13216 D122 0.00122 0.00000 -0.00006 0.00011 0.00005 0.00127 D123 -0.00877 0.00001 0.00021 -0.00022 -0.00001 -0.00878 D124 -3.13972 0.00000 -0.00008 0.00012 0.00005 -3.13967 Item Value Threshold Converged? Maximum Force 0.000273 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.008989 0.000006 NO RMS Displacement 0.001112 0.000004 NO Predicted change in Energy=-7.694319D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989883 7.923943 6.667771 2 9 0 -2.028529 10.802659 2.836973 3 9 0 2.390302 9.502945 -0.018910 4 8 0 1.074873 8.397857 4.446552 5 7 0 1.120397 11.155352 5.092598 6 7 0 2.129135 10.892093 5.953331 7 7 0 2.735840 12.505382 4.487958 8 7 0 -0.506242 7.358822 6.483869 9 7 0 3.782571 4.286340 11.991249 10 6 0 3.069329 11.726267 5.550871 11 6 0 1.503777 12.112102 4.227113 12 6 0 -0.106955 10.393352 5.136551 13 6 0 -0.066187 9.168319 4.181794 14 6 0 -1.361665 8.311038 4.364224 15 6 0 -1.360992 7.093578 3.428604 16 6 0 -1.492767 7.854021 5.793457 17 6 0 -2.206551 7.237911 8.035390 18 6 0 -0.887261 7.011582 7.763375 19 6 0 2.994461 4.750774 11.278937 20 6 0 0.112717 6.437183 8.682624 21 6 0 -0.104944 6.412820 10.065059 22 6 0 0.834314 5.858369 10.919544 23 6 0 2.017337 5.324601 10.396741 24 6 0 2.250458 5.353271 9.017969 25 6 0 1.302264 5.906516 8.171598 26 6 0 0.050238 9.656686 2.740478 27 6 0 1.175921 9.341222 1.982063 28 6 0 1.294684 9.821663 0.687875 29 6 0 0.326449 10.618944 0.099913 30 6 0 -0.802197 10.940505 0.845527 31 6 0 -0.918899 10.458319 2.137650 32 1 0 4.028605 11.779199 6.045406 33 1 0 0.861035 12.484197 3.442154 34 1 0 0.938950 7.979436 5.313789 35 1 0 -2.220657 8.943069 4.126839 36 1 0 -2.754601 7.023784 8.940647 37 1 0 -1.006444 6.846594 10.484136 38 1 0 0.661382 5.844733 11.989546 39 1 0 3.169229 4.941522 8.616197 40 1 0 1.477241 5.926112 7.102403 41 1 0 1.956187 8.728659 2.413173 42 1 0 0.455624 10.977976 -0.913820 43 1 0 -1.591543 11.560475 0.437469 44 1 0 -0.943383 11.046728 4.884634 45 1 0 -0.222654 10.056627 6.167362 46 1 0 -0.473971 6.483297 3.609785 47 1 0 -2.250631 6.482099 3.597114 48 1 0 -1.355728 7.414065 2.384378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887353 0.000000 3 F 8.726474 5.419538 0.000000 4 O 4.656249 4.243221 4.784551 0.000000 5 N 5.460547 3.889469 5.520020 2.832530 0.000000 6 N 5.960259 5.196716 6.137231 3.098881 1.351932 7 N 7.650169 5.322051 5.426406 4.430834 2.190394 8 N 2.553753 5.241872 7.434606 2.780320 4.358351 9 N 9.350813 12.650378 13.167964 9.008809 10.092665 10 C 7.240110 5.848628 6.035453 4.034314 2.081897 11 C 6.609877 4.015509 5.061851 3.745361 1.345888 12 C 4.093152 3.024572 5.797231 2.419673 1.445326 13 C 4.034421 2.886243 4.877728 1.402044 2.487135 14 C 2.847326 2.997562 5.891499 2.439474 3.844643 15 C 3.719543 3.814828 5.635832 2.944622 5.042238 16 C 1.735128 4.209787 7.181977 2.950031 4.268327 17 C 1.718904 6.305764 9.546370 4.999297 5.922411 18 C 2.540427 6.320142 8.804162 4.095490 5.323022 19 C 8.194158 11.537872 12.271490 7.979192 9.099534 20 C 3.987006 7.603549 9.502788 4.765952 6.013720 21 C 4.706159 8.672720 10.837968 6.074533 6.979859 22 C 6.080186 9.897971 11.634166 6.957478 7.879922 23 C 6.762696 10.174883 11.228688 6.762979 7.933227 24 C 6.292294 9.284949 9.945076 5.616882 7.095754 25 C 4.975343 7.970234 9.011246 4.487143 6.087988 26 C 5.260073 2.375677 3.621292 2.354828 2.987257 27 C 6.427944 3.624247 2.346224 2.640806 3.601330 28 C 7.597238 4.077343 1.342202 4.025319 4.605506 29 C 7.835678 3.615407 2.349269 4.938283 5.083796 30 C 6.912608 2.342808 3.606367 4.791225 4.666919 31 C 5.588742 1.356061 4.063779 3.681258 3.657362 32 H 8.031781 6.923622 6.681414 4.765956 3.123252 33 H 6.784549 3.397557 4.817207 4.213398 2.134728 34 H 4.155969 4.786558 5.732816 0.972446 3.188775 35 H 2.843706 2.271286 6.225885 3.355591 4.121835 36 H 2.455933 7.215394 10.624967 6.062164 6.847842 37 H 4.433887 8.670306 11.353768 6.571964 7.222017 38 H 6.780571 10.751105 12.671807 7.974094 8.716724 39 H 7.115185 9.734939 9.796855 5.806764 7.431362 40 H 4.912783 7.366480 8.021254 3.650338 5.613520 41 H 6.573643 4.512099 2.589016 2.240708 3.710350 42 H 8.870128 4.502245 2.592211 5.981143 6.045696 43 H 7.348223 2.553990 4.505197 5.760614 5.402681 44 H 4.137575 2.330242 6.127109 3.358838 2.077073 45 H 3.529350 3.861248 6.738254 2.719611 2.041103 46 H 4.213853 4.655189 5.521754 2.600891 5.154497 47 H 3.471936 4.392537 6.613577 3.930731 5.953116 48 H 4.612796 3.484261 4.916499 3.335900 5.240503 6 7 8 9 10 6 N 0.000000 7 N 2.262324 0.000000 8 N 4.439671 6.401706 0.000000 9 N 9.100894 11.177999 7.626617 0.000000 10 C 1.319767 1.359419 5.720993 9.866088 0.000000 11 C 2.204388 1.319352 5.632654 11.256876 2.086183 12 C 2.432277 3.600393 3.344109 9.970501 3.469453 13 C 3.305930 4.368190 2.960993 9.981695 4.271876 14 C 4.623071 5.864928 2.476159 10.041557 5.718883 15 C 5.743165 6.869781 3.183646 10.375727 6.752301 16 C 4.730075 6.420328 1.301969 8.886515 5.988811 17 C 6.040379 8.047220 2.304969 7.760810 7.358877 18 C 5.237677 7.350990 1.379451 6.863614 6.540491 19 C 8.174757 10.311072 6.484559 1.159399 9.026286 20 C 5.600108 7.829370 2.463139 5.388965 6.820839 21 C 6.477754 8.734610 3.725705 4.831656 7.660719 22 C 7.188756 9.442663 4.870694 3.508852 8.261366 23 C 7.124139 9.327035 5.081050 2.595475 8.097559 24 C 6.331293 8.479935 4.247740 3.510855 7.301123 25 C 5.519094 7.692163 2.868504 4.833903 6.622705 26 C 4.021252 4.287331 4.427508 11.329064 4.614800 27 C 4.368614 4.327212 5.198639 11.512179 4.691463 28 C 5.437569 4.870309 6.549998 12.829484 5.515942 29 C 6.130806 5.349650 7.216416 13.908649 6.201814 30 C 5.889373 5.313553 6.686325 13.766812 6.143810 31 C 4.902866 4.803284 5.354138 12.541554 5.400346 32 H 2.098433 2.150401 6.347977 9.568517 1.080544 33 H 3.232474 2.146870 6.114814 12.199478 3.146063 34 H 3.210782 4.939129 1.960314 8.143316 4.316649 35 H 5.104455 6.114519 3.317325 10.934935 6.144754 36 H 6.909323 8.945350 3.347107 7.715853 8.217182 37 H 6.835649 9.054320 4.063829 5.635685 8.047374 38 H 8.004126 10.244094 5.828232 3.488612 9.046944 39 H 6.601662 8.627987 4.888686 3.492339 7.445734 40 H 5.138706 7.190702 2.523776 5.648381 6.211586 41 H 4.152478 4.379067 4.950816 10.714915 4.479942 42 H 7.068648 6.059007 8.291518 14.912658 7.013104 43 H 6.686921 6.002129 7.442494 14.672558 6.920845 44 H 3.256745 3.977651 4.043426 10.887674 4.124015 45 H 2.504940 4.191597 2.731071 9.124456 3.742314 46 H 5.630795 6.880377 3.004654 9.653688 6.619027 47 H 6.646966 7.870098 3.484953 10.567989 7.721427 48 H 6.080984 6.862033 4.186945 11.334758 6.942830 11 12 13 14 15 11 C 0.000000 12 C 2.525002 0.000000 13 C 3.336570 1.553682 0.000000 14 C 4.762105 2.550846 1.564121 0.000000 15 C 5.833532 3.921505 2.558978 1.535446 0.000000 16 C 5.437276 2.966513 2.521898 1.506241 2.487604 17 C 7.212991 4.771622 4.812259 3.917000 4.685966 18 C 6.651129 4.352637 4.260681 3.669860 4.361351 19 C 10.302403 8.898672 8.902342 8.914290 9.278277 20 C 7.347880 5.317346 5.267693 4.932922 5.496126 21 C 8.315733 6.335205 6.496698 6.138574 6.788492 22 C 9.184008 7.409121 7.560684 7.335539 7.903119 23 C 9.186851 7.607526 7.598737 7.531781 7.943382 24 C 8.318151 6.784189 6.581036 6.591902 6.878390 25 C 7.355873 5.597241 5.332031 5.232050 5.567589 26 C 3.217440 2.511683 1.526254 2.537872 3.005763 27 C 3.581272 3.564203 2.532103 3.629781 3.685147 28 C 4.220904 4.699163 3.806087 4.780557 4.691125 29 C 4.544161 5.060281 4.349739 5.134248 5.133794 30 C 4.257379 4.381281 3.848770 4.428129 4.667268 31 C 3.601418 3.107553 2.563151 3.124818 3.630908 32 H 3.129180 4.455271 5.201640 6.626426 7.605948 33 H 1.080617 2.860003 3.521627 4.817246 5.830640 34 H 4.310316 2.636725 1.924878 2.510870 3.102967 35 H 4.891240 2.755100 2.166910 1.092557 2.155730 36 H 8.138929 5.730197 5.871395 4.953881 5.685916 37 H 8.554362 6.479601 6.781888 6.302706 7.068751 38 H 10.012239 8.260982 8.516841 8.265647 8.884782 39 H 8.570589 7.250087 6.928034 7.068374 7.215633 40 H 6.821618 5.131324 4.628611 4.609218 4.786997 41 H 3.865583 3.800597 2.722373 3.871582 3.835135 42 H 5.367873 6.104529 5.432534 6.186505 6.102892 43 H 4.924093 5.064341 4.697775 5.102067 5.380819 44 H 2.748809 1.090859 2.189035 2.815987 4.233416 45 H 3.312116 1.090569 2.180838 2.756036 4.192406 46 H 5.998002 4.213579 2.775397 2.167445 1.091822 47 H 6.796279 4.718380 3.511328 2.173416 1.092593 48 H 5.800344 4.243823 2.823301 2.173565 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432147 0.000000 18 C 2.226413 1.365921 0.000000 19 C 7.736655 6.614905 5.704226 0.000000 20 C 3.596150 2.537534 1.474758 4.229569 0.000000 21 C 4.716958 3.035964 2.503654 3.720512 1.399677 22 C 5.972830 4.412294 3.775596 2.454009 2.420648 23 C 6.317359 5.203649 4.268163 1.436077 2.793495 24 C 5.537415 4.937839 3.764211 2.455303 2.420177 25 C 4.154579 3.755389 2.486331 3.722206 1.399206 26 C 3.866672 6.243370 5.753693 10.278215 6.758566 27 C 4.884710 7.246226 6.565631 10.526688 7.379795 28 C 6.140723 8.539344 7.919605 11.864811 8.761722 29 C 6.585650 8.989953 8.556565 12.904428 9.549646 30 C 5.872417 8.208260 7.956148 12.711546 9.084992 31 C 4.525110 6.841960 6.597711 11.465321 7.750514 32 H 6.779089 7.966209 7.060263 8.823721 7.129252 33 H 5.701539 7.617835 7.188811 11.214834 8.036722 34 H 2.481745 4.225061 3.205037 7.087479 3.796084 35 H 2.119780 4.264332 4.328161 9.794145 5.699060 36 H 3.490891 1.079676 2.207505 6.609530 2.938059 37 H 4.822228 2.754949 2.728363 4.586001 2.159996 38 H 6.860693 5.079502 4.649769 2.673007 3.404080 39 H 6.179378 5.874500 4.633311 2.675278 3.403480 40 H 3.775066 4.020149 2.684399 4.596391 2.149469 41 H 4.907810 7.152624 6.297476 9.772581 6.924974 42 H 7.651333 10.058013 9.634798 13.924333 10.622059 43 H 6.514152 8.763059 8.652014 13.599297 9.855720 44 H 3.364693 5.101954 4.957085 9.799630 6.065310 45 H 2.569915 3.920527 3.501608 8.039284 4.420339 46 H 2.772229 4.812198 4.207399 8.593459 5.106860 47 H 2.698232 4.502387 4.415525 9.461442 5.608017 48 H 3.440082 5.717417 5.414338 10.253313 6.540530 21 22 23 24 25 21 C 0.000000 22 C 1.385557 0.000000 23 C 2.407969 1.399206 0.000000 24 C 2.786927 2.424165 1.398634 0.000000 25 C 2.412835 2.787921 2.408571 1.386180 0.000000 26 C 8.012255 9.052023 9.014145 7.922579 6.717769 27 C 8.692006 9.598205 9.362053 8.158576 7.079796 28 C 10.075254 10.982108 10.724173 9.501080 8.445978 29 C 10.825050 11.831543 11.701018 10.533796 9.397409 30 C 10.294943 11.401408 11.433015 10.359764 9.134611 31 C 8.937136 10.067521 10.158206 9.134832 7.877881 32 H 7.876665 8.307643 8.039972 7.300034 6.814839 33 H 9.036460 9.990680 10.048041 9.158075 8.113459 34 H 5.110632 5.994528 5.835021 4.726283 3.549094 35 H 6.792706 8.061580 8.388419 7.536622 6.163741 36 H 2.942492 4.260815 5.270563 5.277046 4.277603 37 H 1.084659 2.134141 3.386348 3.871313 3.400251 38 H 2.147937 1.083972 2.155500 3.405432 3.871857 39 H 3.870934 3.405561 2.154981 1.084020 2.148124 40 H 3.393748 3.871500 3.392076 2.143690 1.083595 41 H 8.256072 9.047403 8.679211 7.423151 6.446050 42 H 11.903389 12.898926 12.740816 11.554185 10.439412 43 H 11.018113 12.176728 12.292162 11.265671 10.007903 44 H 7.000919 8.154717 8.478910 7.726612 6.501449 45 H 5.336967 6.428513 6.730325 6.030241 4.854458 46 H 6.466197 7.452162 7.322019 6.160189 4.929282 47 H 6.814916 7.970189 8.111121 7.135806 5.820676 48 H 7.846005 8.947934 8.940995 7.826620 6.544428 26 27 28 29 30 26 C 0.000000 27 C 1.393510 0.000000 28 C 2.406043 1.385587 0.000000 29 C 2.823971 2.428304 1.385220 0.000000 30 C 2.442473 2.786103 2.381926 1.390390 0.000000 31 C 1.394720 2.379156 2.721604 2.393546 1.384089 32 H 5.590618 5.531030 6.325299 7.099368 7.146942 33 H 3.023997 3.479843 3.855281 3.864650 3.448448 34 H 3.197641 3.607079 4.991937 5.875939 5.636035 35 H 2.754671 4.036748 4.995601 5.050984 4.094971 36 H 7.296670 8.321142 9.609011 10.028789 9.202366 37 H 8.305265 9.125301 10.493472 11.128311 10.473996 38 H 10.022463 10.613195 11.997701 12.816733 12.340913 39 H 8.153830 8.206240 9.496735 10.622693 10.589775 40 H 5.914382 6.162115 7.506985 8.507753 8.335975 41 H 2.144994 1.081621 2.146835 3.402998 3.867616 42 H 3.906922 3.403517 2.146277 1.083165 2.163059 43 H 3.409356 3.869071 3.378827 2.163127 1.083486 44 H 2.741697 3.978080 4.911468 4.968805 4.042970 45 H 3.460919 4.470408 5.690545 6.118141 5.425775 46 H 3.331800 3.679587 4.776023 5.483015 5.255051 47 H 4.013207 4.745970 5.673237 5.998770 5.435676 48 H 2.670749 3.207030 3.962239 4.280158 3.887189 31 32 33 34 35 31 C 0.000000 32 H 6.441512 0.000000 33 H 2.995676 4.160221 0.000000 34 H 4.436703 4.951709 4.878725 0.000000 35 H 2.819119 7.125854 4.743965 3.510065 0.000000 36 H 7.838788 8.775435 8.551161 5.263999 5.209750 37 H 9.094837 8.329743 9.211924 5.639182 6.803289 38 H 10.992831 9.049248 10.824984 7.014252 8.929054 39 H 9.440308 7.355359 9.433474 5.010884 8.075740 40 H 7.136608 6.471887 7.535623 2.775795 5.624096 41 H 3.366564 5.176275 4.045024 3.163808 4.519806 42 H 3.386861 7.863776 4.626832 6.928778 6.059008 43 H 2.134903 7.942471 3.987045 6.557876 4.567062 44 H 2.809404 5.157961 2.720844 3.624311 2.575085 45 H 4.109099 4.588608 3.807130 2.528366 3.065250 46 H 4.262153 7.365596 6.149890 2.671780 3.060839 47 H 4.440031 8.572176 6.762518 3.919493 2.517515 48 H 3.085317 7.838913 5.633752 3.763860 2.474292 36 37 38 39 40 36 H 0.000000 37 H 2.338762 0.000000 38 H 4.728096 2.460006 0.000000 39 H 6.287516 4.955274 4.299369 0.000000 40 H 4.742627 4.295590 4.955443 2.474634 0.000000 41 H 8.228367 8.801124 10.084665 7.368268 5.483843 42 H 11.092867 12.211444 13.888463 11.602743 9.530208 43 H 9.707641 11.112989 13.084184 11.548466 9.251207 44 H 5.992981 6.999965 8.950743 8.252979 6.082650 45 H 4.827007 5.436283 7.240125 6.608022 4.563453 46 H 5.823357 6.904506 8.480400 6.380762 4.039314 47 H 5.394512 7.007991 8.906120 7.545824 5.147155 48 H 6.715193 8.127121 9.939356 8.088527 5.700831 41 42 43 44 45 41 H 0.000000 42 H 4.287190 0.000000 43 H 4.950654 2.521147 0.000000 44 H 4.459716 5.965235 4.523420 0.000000 45 H 4.539249 7.173011 6.080057 1.773454 0.000000 46 H 3.518408 6.444323 6.090181 4.761354 4.401482 47 H 4.913864 6.919917 6.017280 4.919598 4.847279 48 H 3.563393 5.182719 4.586805 4.429170 4.751627 46 47 48 46 H 0.000000 47 H 1.776706 0.000000 48 H 1.773541 1.772043 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327210 0.0729650 0.0654695 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5885420447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5460937099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.001436 0.000421 -0.000382 Rot= 1.000000 -0.000012 -0.000024 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3113 1487. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714720 A.U. after 8 cycles NFock= 8 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 -0.000022825 -0.000057506 -0.000015089 2 9 0.000021357 -0.000011968 -0.000012935 3 9 0.000043672 -0.000013572 -0.000020180 4 8 0.000055149 -0.000000125 0.000000355 5 7 0.000087025 0.000058494 -0.000044412 6 7 -0.000016215 -0.000019150 0.000048287 7 7 0.000034702 0.000054016 -0.000031270 8 7 0.000020122 -0.000037811 -0.000000660 9 7 -0.000001515 -0.000029061 0.000060721 10 6 -0.000055855 -0.000040260 -0.000010253 11 6 -0.000021004 -0.000022730 -0.000008038 12 6 -0.000045510 -0.000024264 0.000018947 13 6 0.000005203 0.000033579 -0.000032920 14 6 -0.000074936 -0.000021030 -0.000011812 15 6 0.000022529 0.000003137 -0.000003179 16 6 0.000003277 0.000083805 0.000018459 17 6 0.000013981 0.000058194 0.000006477 18 6 -0.000016884 -0.000026877 -0.000016849 19 6 0.000022760 0.000043701 -0.000118640 20 6 -0.000012831 -0.000003864 0.000001911 21 6 -0.000026461 0.000019986 0.000018019 22 6 0.000002250 -0.000008731 0.000040246 23 6 -0.000046615 -0.000003565 0.000034746 24 6 0.000059439 -0.000029643 -0.000012146 25 6 0.000016609 -0.000002171 -0.000009903 26 6 -0.000008218 0.000021465 0.000026114 27 6 0.000001314 0.000016911 -0.000007057 28 6 -0.000027676 0.000007968 0.000032883 29 6 -0.000023221 -0.000000568 0.000005283 30 6 -0.000003465 0.000008655 -0.000016616 31 6 0.000001196 0.000009803 0.000024132 32 1 -0.000005481 -0.000004226 -0.000001460 33 1 -0.000004601 -0.000001609 0.000017844 34 1 -0.000003146 -0.000028578 0.000022563 35 1 0.000002154 -0.000027856 0.000012361 36 1 0.000000032 0.000007163 -0.000000158 37 1 0.000008662 -0.000010459 -0.000000124 38 1 -0.000011290 0.000003069 -0.000008186 39 1 -0.000007021 0.000000859 -0.000008509 40 1 0.000004051 -0.000005625 0.000006253 41 1 0.000004393 -0.000011655 -0.000007366 42 1 -0.000004889 0.000005502 -0.000003721 43 1 0.000008250 0.000001168 -0.000003670 44 1 0.000024785 -0.000008016 0.000017855 45 1 -0.000008555 0.000006980 -0.000010313 46 1 -0.000009434 -0.000012440 -0.000004914 47 1 0.000001698 0.000013918 0.000000384 48 1 -0.000006962 0.000004992 0.000006540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118640 RMS 0.000027207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000095477 RMS 0.000016162 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= -5.80D-07 DEPred=-7.69D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 6.51D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00244 0.00300 0.00323 0.00748 0.00911 Eigenvalues --- 0.01094 0.01112 0.01282 0.01601 0.01610 Eigenvalues --- 0.01675 0.01796 0.01884 0.01976 0.02103 Eigenvalues --- 0.02108 0.02157 0.02163 0.02192 0.02192 Eigenvalues --- 0.02206 0.02207 0.02214 0.02219 0.02222 Eigenvalues --- 0.02236 0.02243 0.02252 0.02264 0.02273 Eigenvalues --- 0.02278 0.02374 0.02457 0.02518 0.02541 Eigenvalues --- 0.02968 0.03714 0.04464 0.04807 0.05073 Eigenvalues --- 0.05433 0.05567 0.05624 0.05653 0.05877 Eigenvalues --- 0.06806 0.07928 0.07995 0.09493 0.12709 Eigenvalues --- 0.15619 0.15929 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16022 0.16045 0.16117 0.16325 0.17412 Eigenvalues --- 0.18595 0.19010 0.20578 0.22039 0.22320 Eigenvalues --- 0.22707 0.23057 0.23329 0.23457 0.23611 Eigenvalues --- 0.24131 0.24332 0.24661 0.24962 0.24994 Eigenvalues --- 0.25004 0.25028 0.25328 0.25792 0.25903 Eigenvalues --- 0.26347 0.27872 0.28952 0.29198 0.30068 Eigenvalues --- 0.30880 0.32941 0.33684 0.34498 0.34576 Eigenvalues --- 0.34634 0.34686 0.34809 0.34908 0.35309 Eigenvalues --- 0.35426 0.35503 0.35515 0.35566 0.35579 Eigenvalues --- 0.35613 0.35790 0.35903 0.36039 0.36252 Eigenvalues --- 0.36887 0.38866 0.40243 0.42013 0.42585 Eigenvalues --- 0.43131 0.43410 0.45141 0.45858 0.46548 Eigenvalues --- 0.46804 0.46913 0.47083 0.47148 0.47590 Eigenvalues --- 0.48005 0.48165 0.48284 0.50167 0.51960 Eigenvalues --- 0.52595 0.53601 0.54007 0.56171 0.59565 Eigenvalues --- 0.63941 0.64920 1.28562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.53717355D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.60201 0.17397 0.12808 0.08261 0.01333 Iteration 1 RMS(Cart)= 0.00131188 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27892 0.00000 0.00003 -0.00008 -0.00005 3.27887 R2 3.24826 -0.00001 -0.00001 -0.00001 -0.00002 3.24824 R3 2.56258 -0.00003 -0.00005 0.00003 -0.00002 2.56257 R4 2.53639 0.00005 0.00009 -0.00004 0.00005 2.53644 R5 2.64948 0.00006 0.00011 -0.00004 0.00007 2.64954 R6 1.83766 0.00003 0.00006 -0.00002 0.00004 1.83769 R7 2.55478 -0.00003 0.00002 -0.00009 -0.00007 2.55471 R8 2.54336 -0.00002 -0.00005 0.00006 0.00000 2.54336 R9 2.73127 0.00003 0.00006 0.00000 0.00006 2.73133 R10 2.49400 -0.00001 -0.00002 0.00001 0.00000 2.49400 R11 2.56893 0.00004 0.00002 0.00002 0.00004 2.56897 R12 2.49321 0.00001 0.00004 -0.00005 -0.00001 2.49321 R13 2.46036 0.00003 -0.00001 0.00006 0.00005 2.46042 R14 2.60679 0.00001 0.00001 0.00000 0.00001 2.60679 R15 2.19095 0.00005 0.00001 0.00002 0.00003 2.19097 R16 2.04193 -0.00001 0.00000 -0.00001 -0.00002 2.04192 R17 2.04207 -0.00001 -0.00001 -0.00002 -0.00002 2.04205 R18 2.93603 0.00000 -0.00003 0.00004 0.00001 2.93605 R19 2.06143 -0.00003 -0.00001 -0.00005 -0.00006 2.06136 R20 2.06088 -0.00001 -0.00001 -0.00001 -0.00002 2.06086 R21 2.95576 0.00006 0.00000 0.00016 0.00015 2.95592 R22 2.88420 0.00000 -0.00006 0.00008 0.00002 2.88422 R23 2.90157 -0.00001 0.00000 0.00000 0.00000 2.90157 R24 2.84638 0.00000 0.00002 -0.00004 -0.00002 2.84636 R25 2.06463 -0.00002 0.00000 -0.00005 -0.00005 2.06458 R26 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 R27 2.06470 -0.00001 0.00001 -0.00004 -0.00003 2.06467 R28 2.06417 -0.00001 -0.00001 0.00001 0.00000 2.06417 R29 2.58122 0.00000 -0.00001 0.00002 0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78689 0.00002 0.00001 0.00002 0.00003 2.78692 R32 2.71379 -0.00003 0.00001 -0.00007 -0.00006 2.71373 R33 2.64501 0.00003 -0.00001 0.00008 0.00007 2.64507 R34 2.64412 0.00004 -0.00001 0.00009 0.00008 2.64420 R35 2.61832 0.00001 0.00004 -0.00005 -0.00001 2.61831 R36 2.04971 -0.00001 -0.00001 -0.00002 -0.00002 2.04969 R37 2.64412 0.00002 -0.00003 0.00009 0.00006 2.64418 R38 2.04841 -0.00001 -0.00001 0.00001 0.00000 2.04841 R39 2.64304 0.00001 0.00000 0.00004 0.00003 2.64307 R40 2.61950 0.00000 0.00002 -0.00003 -0.00001 2.61949 R41 2.04850 0.00000 -0.00002 0.00002 0.00000 2.04850 R42 2.04770 -0.00001 0.00000 -0.00001 -0.00001 2.04769 R43 2.63335 0.00001 0.00001 0.00000 0.00001 2.63336 R44 2.63564 -0.00001 -0.00001 0.00000 0.00000 2.63564 R45 2.61838 -0.00001 -0.00003 0.00004 0.00001 2.61839 R46 2.04397 0.00001 0.00000 0.00001 0.00001 2.04398 R47 2.61769 0.00002 -0.00001 0.00003 0.00002 2.61771 R48 2.62746 -0.00001 0.00000 -0.00002 -0.00002 2.62744 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61555 0.00001 0.00002 -0.00001 0.00001 2.61556 R51 2.04749 0.00000 0.00000 -0.00001 -0.00001 2.04748 A1 1.56242 0.00000 -0.00002 0.00002 0.00000 1.56242 A2 1.86617 0.00002 -0.00004 0.00010 0.00006 1.86623 A3 1.91272 0.00004 0.00004 0.00009 0.00013 1.91285 A4 2.10783 -0.00003 -0.00009 0.00007 -0.00001 2.10782 A5 2.26040 -0.00001 0.00002 -0.00011 -0.00009 2.26031 A6 1.78679 -0.00004 -0.00007 -0.00010 -0.00017 1.78662 A7 1.78527 -0.00004 -0.00007 -0.00005 -0.00012 1.78515 A8 1.95877 -0.00001 0.00002 -0.00007 -0.00005 1.95872 A9 2.01078 0.00005 0.00008 0.00009 0.00017 2.01095 A10 2.12215 -0.00003 -0.00003 -0.00009 -0.00012 2.12203 A11 2.15024 -0.00002 -0.00005 0.00000 -0.00005 2.15019 A12 1.92919 0.00000 0.00002 -0.00003 -0.00001 1.92918 A13 2.14417 -0.00001 0.00000 -0.00003 -0.00003 2.14414 A14 2.20982 0.00001 -0.00002 0.00006 0.00004 2.20986 A15 1.95490 -0.00004 -0.00004 -0.00003 -0.00007 1.95483 A16 1.90532 0.00000 -0.00006 -0.00003 -0.00009 1.90523 A17 1.85628 0.00002 -0.00003 0.00020 0.00017 1.85645 A18 1.92887 0.00002 0.00005 0.00001 0.00006 1.92893 A19 1.91790 0.00001 0.00004 -0.00004 0.00000 1.91790 A20 1.89850 -0.00001 0.00004 -0.00011 -0.00007 1.89842 A21 1.91622 0.00000 -0.00002 -0.00004 -0.00006 1.91617 A22 1.92928 0.00000 0.00004 0.00001 0.00004 1.92932 A23 1.86720 0.00000 -0.00001 0.00005 0.00003 1.86724 A24 1.91638 0.00000 -0.00003 0.00004 0.00001 1.91639 A25 1.90712 -0.00002 -0.00002 -0.00006 -0.00008 1.90705 A26 1.92698 0.00002 0.00005 0.00000 0.00005 1.92703 A27 1.94244 0.00000 0.00008 -0.00008 0.00001 1.94245 A28 1.92736 -0.00002 0.00010 -0.00027 -0.00017 1.92720 A29 1.88471 0.00001 -0.00005 0.00018 0.00014 1.88484 A30 1.91522 0.00002 -0.00006 0.00019 0.00013 1.91535 A31 1.90354 -0.00001 -0.00002 -0.00003 -0.00006 1.90348 A32 1.88942 -0.00001 -0.00006 0.00001 -0.00005 1.88936 A33 1.92031 0.00003 0.00008 0.00004 0.00012 1.92043 A34 1.92775 -0.00002 -0.00003 -0.00007 -0.00010 1.92765 A35 1.92824 -0.00001 -0.00002 -0.00001 -0.00003 1.92822 A36 1.89979 0.00000 -0.00001 0.00000 -0.00002 1.89978 A37 1.89518 0.00000 0.00002 0.00002 0.00004 1.89522 A38 1.89185 0.00000 -0.00004 0.00002 -0.00002 1.89183 A39 1.98439 0.00001 0.00000 0.00004 0.00004 1.98443 A40 2.14242 -0.00002 -0.00015 0.00027 0.00012 2.14254 A41 2.15631 0.00001 0.00015 -0.00030 -0.00016 2.15615 A42 1.92607 0.00001 0.00004 -0.00003 0.00001 1.92607 A43 2.11172 -0.00001 -0.00001 -0.00005 -0.00006 2.11166 A44 2.24514 0.00000 -0.00004 0.00008 0.00004 2.24519 A45 1.99302 0.00000 -0.00003 0.00005 0.00002 1.99303 A46 2.08164 0.00001 0.00003 -0.00003 0.00000 2.08164 A47 2.20846 0.00000 0.00001 -0.00002 -0.00001 2.20845 A48 2.11411 0.00000 -0.00002 0.00000 -0.00001 2.11410 A49 2.09039 0.00000 0.00002 -0.00003 -0.00001 2.09037 A50 2.07868 0.00000 0.00000 0.00003 0.00003 2.07871 A51 2.10675 -0.00001 0.00000 -0.00002 -0.00002 2.10673 A52 2.09890 0.00001 -0.00001 0.00007 0.00006 2.09896 A53 2.07736 0.00000 0.00001 -0.00005 -0.00004 2.07732 A54 2.08907 -0.00001 -0.00001 -0.00003 -0.00005 2.08902 A55 2.10093 -0.00001 -0.00001 -0.00004 -0.00005 2.10088 A56 2.09314 0.00002 0.00002 0.00007 0.00009 2.09324 A57 2.09230 0.00001 0.00000 -0.00003 -0.00002 2.09228 A58 2.09482 -0.00004 -0.00003 -0.00005 -0.00008 2.09474 A59 2.09606 0.00003 0.00003 0.00008 0.00010 2.09616 A60 2.08987 -0.00002 -0.00003 -0.00005 -0.00008 2.08979 A61 2.09307 0.00002 0.00002 0.00007 0.00010 2.09317 A62 2.10024 0.00000 0.00000 -0.00002 -0.00002 2.10023 A63 2.10587 0.00001 0.00001 0.00000 0.00002 2.10589 A64 2.08380 0.00000 0.00001 0.00003 0.00004 2.08384 A65 2.09350 -0.00001 -0.00002 -0.00003 -0.00005 2.09345 A66 2.09803 0.00000 -0.00001 0.00003 0.00002 2.09804 A67 2.14013 0.00000 0.00001 0.00001 0.00002 2.14015 A68 2.04451 -0.00001 0.00000 -0.00003 -0.00003 2.04448 A69 2.09335 0.00000 -0.00001 0.00002 0.00001 2.09336 A70 2.08750 0.00001 0.00004 -0.00001 0.00002 2.08753 A71 2.10230 -0.00001 -0.00002 -0.00001 -0.00003 2.10226 A72 2.07086 -0.00001 -0.00003 0.00000 -0.00003 2.07083 A73 2.07570 0.00001 0.00000 0.00003 0.00003 2.07573 A74 2.13662 0.00000 0.00003 -0.00003 0.00000 2.13662 A75 2.06336 0.00000 -0.00002 0.00003 0.00000 2.06336 A76 2.09979 0.00001 0.00005 -0.00002 0.00002 2.09982 A77 2.12003 -0.00001 -0.00002 0.00000 -0.00003 2.12001 A78 2.08117 0.00000 0.00001 -0.00003 -0.00002 2.08115 A79 2.11970 -0.00001 -0.00003 0.00001 -0.00002 2.11967 A80 2.08232 0.00001 0.00002 0.00002 0.00004 2.08236 A81 2.08477 -0.00001 0.00000 -0.00002 -0.00003 2.08474 A82 2.05101 0.00000 0.00001 -0.00002 -0.00001 2.05100 A83 2.14736 0.00001 -0.00001 0.00004 0.00004 2.14740 A84 3.14137 -0.00010 -0.00079 -0.00059 -0.00139 3.13998 A85 3.14306 0.00003 0.00011 0.00125 0.00136 3.14442 D1 -0.00121 0.00003 0.00036 0.00024 0.00060 -0.00061 D2 3.12843 0.00002 -0.00020 0.00070 0.00051 3.12893 D3 0.00906 -0.00003 -0.00034 -0.00027 -0.00062 0.00844 D4 -3.11042 -0.00001 -0.00021 -0.00002 -0.00023 -3.11066 D5 1.21804 0.00002 -0.00028 0.00146 0.00118 1.21922 D6 -0.89877 0.00001 -0.00025 0.00142 0.00118 -0.89759 D7 -2.99753 -0.00001 -0.00032 0.00139 0.00108 -2.99645 D8 0.00655 -0.00001 -0.00002 -0.00009 -0.00011 0.00644 D9 3.08291 -0.00001 -0.00037 0.00063 0.00026 3.08317 D10 -0.00817 0.00000 -0.00001 0.00008 0.00007 -0.00811 D11 3.13755 0.00001 0.00015 0.00001 0.00016 3.13771 D12 -3.07710 0.00000 0.00039 -0.00073 -0.00035 -3.07745 D13 0.06862 0.00001 0.00055 -0.00080 -0.00025 0.06836 D14 -1.60397 0.00000 -0.00024 0.00056 0.00032 -1.60365 D15 2.53718 0.00000 -0.00024 0.00058 0.00034 2.53752 D16 0.49160 0.00000 -0.00023 0.00062 0.00039 0.49198 D17 1.45794 0.00000 -0.00067 0.00145 0.00078 1.45872 D18 -0.68410 0.00000 -0.00067 0.00147 0.00081 -0.68330 D19 -2.72968 0.00000 -0.00066 0.00151 0.00085 -2.72884 D20 -0.00307 0.00001 0.00005 0.00007 0.00012 -0.00295 D21 3.13178 0.00000 -0.00001 0.00008 0.00007 3.13186 D22 -0.00161 -0.00001 -0.00006 -0.00002 -0.00008 -0.00169 D23 -3.13633 0.00000 0.00000 -0.00003 -0.00003 -3.13637 D24 0.00578 0.00000 0.00004 -0.00003 0.00000 0.00579 D25 -3.14013 0.00000 -0.00013 0.00004 -0.00010 -3.14022 D26 -0.00702 -0.00002 -0.00027 -0.00014 -0.00040 -0.00742 D27 -3.13655 -0.00001 0.00030 -0.00061 -0.00031 -3.13686 D28 0.01444 0.00000 -0.00001 -0.00008 -0.00009 0.01434 D29 -3.13876 0.00001 0.00011 0.00005 0.00016 -3.13859 D30 0.92857 0.00001 0.00012 0.00104 0.00116 0.92973 D31 3.05311 0.00001 0.00014 0.00105 0.00118 3.05429 D32 -1.11421 0.00002 0.00016 0.00104 0.00120 -1.11301 D33 3.05720 -0.00001 0.00005 0.00099 0.00104 3.05824 D34 -1.10145 -0.00001 0.00006 0.00100 0.00107 -1.10039 D35 1.01442 0.00000 0.00009 0.00099 0.00108 1.01550 D36 -1.13064 0.00000 0.00016 0.00084 0.00099 -1.12965 D37 0.99390 0.00000 0.00017 0.00085 0.00101 0.99491 D38 3.10977 0.00001 0.00019 0.00083 0.00103 3.11080 D39 -1.03101 -0.00001 -0.00017 0.00029 0.00012 -1.03089 D40 1.10063 0.00001 -0.00012 0.00029 0.00017 1.10080 D41 -3.11977 0.00000 -0.00017 0.00026 0.00009 -3.11967 D42 3.13546 -0.00001 -0.00015 0.00031 0.00016 3.13562 D43 -1.01608 0.00000 -0.00010 0.00031 0.00021 -1.01587 D44 1.04671 -0.00001 -0.00014 0.00028 0.00013 1.04684 D45 1.03157 0.00000 -0.00014 0.00035 0.00021 1.03178 D46 -3.11998 0.00002 -0.00009 0.00036 0.00027 -3.11971 D47 -1.05719 0.00001 -0.00013 0.00032 0.00019 -1.05699 D48 -0.03461 0.00001 0.00013 0.00009 0.00021 -0.03440 D49 -3.14068 0.00001 0.00022 -0.00015 0.00007 -3.14061 D50 2.03892 0.00000 0.00009 0.00004 0.00012 2.03904 D51 -1.06715 0.00000 0.00018 -0.00020 -0.00002 -1.06717 D52 -2.13484 0.00000 0.00007 0.00005 0.00012 -2.13473 D53 1.04227 0.00000 0.00016 -0.00019 -0.00003 1.04225 D54 1.00197 0.00000 0.00016 0.00015 0.00030 1.00227 D55 3.09976 0.00000 0.00017 0.00013 0.00030 3.10006 D56 -1.09041 -0.00001 0.00009 0.00010 0.00019 -1.09021 D57 -1.13668 0.00001 0.00002 0.00040 0.00042 -1.13626 D58 0.96111 0.00001 0.00003 0.00039 0.00042 0.96153 D59 3.05413 0.00000 -0.00005 0.00036 0.00031 3.05444 D60 3.07951 0.00001 0.00014 0.00030 0.00044 3.07995 D61 -1.10588 0.00001 0.00015 0.00029 0.00043 -1.10545 D62 0.98713 0.00000 0.00007 0.00026 0.00033 0.98746 D63 2.36555 0.00000 0.00149 -0.00237 -0.00088 2.36467 D64 -0.78918 -0.00001 0.00088 -0.00186 -0.00098 -0.79016 D65 -1.77006 0.00001 0.00162 -0.00251 -0.00089 -1.77096 D66 1.35839 0.00000 0.00101 -0.00200 -0.00099 1.35740 D67 0.30565 0.00000 0.00153 -0.00244 -0.00091 0.30473 D68 -2.84908 -0.00001 0.00092 -0.00193 -0.00101 -2.85010 D69 -0.01504 0.00003 0.00027 0.00026 0.00053 -0.01450 D70 3.13915 0.00002 0.00014 0.00012 0.00026 3.13941 D71 3.10228 0.00001 0.00013 -0.00002 0.00012 3.10240 D72 -0.02671 -0.00001 0.00000 -0.00016 -0.00016 -0.02688 D73 2.82973 0.00000 -0.00047 0.00076 0.00029 2.83003 D74 -0.31101 0.00000 -0.00044 0.00079 0.00035 -0.31065 D75 -0.32503 0.00001 -0.00033 0.00091 0.00058 -0.32445 D76 2.81741 0.00001 -0.00030 0.00095 0.00064 2.81806 D77 3.12973 0.00000 0.00005 0.00001 0.00006 3.12979 D78 -0.03225 0.00000 0.00005 0.00009 0.00014 -0.03211 D79 -0.01271 0.00000 0.00002 -0.00002 0.00000 -0.01270 D80 3.10849 0.00000 0.00003 0.00005 0.00008 3.10858 D81 -3.13333 0.00000 -0.00004 -0.00003 -0.00007 -3.13341 D82 0.00294 0.00000 -0.00004 -0.00005 -0.00009 0.00286 D83 0.00910 0.00000 -0.00002 0.00000 -0.00002 0.00908 D84 -3.13781 0.00000 -0.00002 -0.00001 -0.00003 -3.13784 D85 0.00727 0.00000 0.00000 0.00004 0.00003 0.00731 D86 3.13876 0.00000 -0.00002 0.00005 0.00003 3.13879 D87 -3.11417 0.00000 -0.00001 -0.00004 -0.00005 -3.11422 D88 0.01731 0.00000 -0.00002 -0.00002 -0.00005 0.01726 D89 3.13996 0.00000 -0.00005 -0.00004 -0.00010 3.13986 D90 0.00188 0.00000 -0.00002 -0.00003 -0.00006 0.00182 D91 0.00843 0.00000 -0.00004 -0.00006 -0.00009 0.00834 D92 -3.12965 0.00000 0.00000 -0.00005 -0.00005 -3.12970 D93 3.13968 0.00000 0.00006 0.00002 0.00008 3.13976 D94 0.00045 0.00000 0.00005 0.00003 0.00008 0.00052 D95 -0.00543 0.00000 0.00003 0.00002 0.00004 -0.00539 D96 3.13852 0.00000 0.00002 0.00002 0.00004 3.13856 D97 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00013 D98 -3.13637 0.00000 -0.00001 0.00001 0.00001 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00285 0.00000 0.00000 0.00001 0.00001 0.00286 D101 -3.10712 0.00000 0.00005 -0.00017 -0.00012 -3.10724 D102 0.02497 0.00000 0.00011 -0.00008 0.00003 0.02501 D103 0.00085 0.00000 -0.00004 0.00005 0.00001 0.00086 D104 3.13294 0.00000 0.00002 0.00015 0.00017 3.13311 D105 -0.02550 0.00000 -0.00012 0.00019 0.00007 -0.02544 D106 3.10519 0.00000 -0.00002 0.00016 0.00014 3.10534 D107 -3.13260 0.00000 -0.00003 -0.00004 -0.00007 -3.13267 D108 -0.00190 0.00000 0.00007 -0.00007 0.00000 -0.00189 D109 3.14049 0.00000 0.00001 0.00000 0.00001 3.14050 D110 0.00081 0.00000 -0.00002 -0.00002 -0.00004 0.00077 D111 0.00847 0.00000 -0.00006 -0.00009 -0.00014 0.00833 D112 -3.13120 -0.00001 -0.00009 -0.00011 -0.00020 -3.13140 D113 -3.14114 0.00000 0.00002 -0.00003 0.00000 -3.14114 D114 -0.00085 0.00000 -0.00001 -0.00001 -0.00002 -0.00087 D115 -0.00147 0.00000 0.00006 -0.00001 0.00005 -0.00142 D116 3.13882 0.00000 0.00002 0.00002 0.00004 3.13886 D117 0.00044 0.00000 -0.00003 -0.00001 -0.00003 0.00040 D118 3.14136 0.00000 -0.00003 0.00001 -0.00002 3.14134 D119 -3.13983 0.00000 0.00001 -0.00003 -0.00002 -3.13985 D120 0.00109 0.00000 0.00000 -0.00001 -0.00001 0.00108 D121 3.13216 0.00000 0.00006 0.00002 0.00008 3.13224 D122 0.00127 0.00000 -0.00004 0.00004 0.00000 0.00127 D123 -0.00878 0.00000 0.00007 0.00000 0.00007 -0.00871 D124 -3.13967 0.00000 -0.00003 0.00003 -0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000095 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.006554 0.000006 NO RMS Displacement 0.001312 0.000004 NO Predicted change in Energy=-2.456092D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989494 7.925106 6.668298 2 9 0 -2.028007 10.802577 2.837136 3 9 0 2.391081 9.502855 -0.018345 4 8 0 1.075219 8.397710 4.447052 5 7 0 1.119986 11.155990 5.091918 6 7 0 2.129725 10.893212 5.951567 7 7 0 2.733494 12.507862 4.486263 8 7 0 -0.506293 7.358115 6.483800 9 7 0 3.780696 4.284032 11.991993 10 6 0 3.068695 11.728441 5.548440 11 6 0 1.501537 12.113541 4.226509 12 6 0 -0.106819 10.393111 5.136905 13 6 0 -0.065885 9.168106 4.182108 14 6 0 -1.361432 8.310733 4.364322 15 6 0 -1.360489 7.093185 3.428816 16 6 0 -1.492669 7.854028 5.793633 17 6 0 -2.206101 7.239491 8.036077 18 6 0 -0.887157 7.011693 7.763578 19 6 0 2.994120 4.749484 11.278628 20 6 0 0.112682 6.436837 8.682722 21 6 0 -0.104697 6.412893 10.065244 22 6 0 0.834443 5.858083 10.919618 23 6 0 2.017068 5.323574 10.396578 24 6 0 2.249939 5.351770 9.017736 25 6 0 1.301839 5.905372 8.171501 26 6 0 0.050757 9.656636 2.740852 27 6 0 1.176493 9.341163 1.982513 28 6 0 1.295383 9.821629 0.688342 29 6 0 0.327188 10.618917 0.100296 30 6 0 -0.801499 10.940502 0.845817 31 6 0 -0.918297 10.458297 2.137929 32 1 0 4.028420 11.781962 6.042019 33 1 0 0.857567 12.485452 3.442486 34 1 0 0.938769 7.978382 5.313790 35 1 0 -2.220470 8.942577 4.126735 36 1 0 -2.754011 7.026336 8.941649 37 1 0 -1.005860 6.847183 10.484475 38 1 0 0.661696 5.844763 11.989652 39 1 0 3.168368 4.939424 8.615790 40 1 0 1.476592 5.924609 7.102270 41 1 0 1.956661 8.728446 2.413599 42 1 0 0.456422 10.977953 -0.913434 43 1 0 -1.590786 11.560486 0.437677 44 1 0 -0.943823 11.045945 4.885635 45 1 0 -0.221623 10.056306 6.167779 46 1 0 -0.473676 6.482712 3.610379 47 1 0 -2.250310 6.481923 3.597040 48 1 0 -1.354802 7.413604 2.384573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886931 0.000000 3 F 8.726458 5.419538 0.000000 4 O 4.656091 4.243257 4.784622 0.000000 5 N 5.459983 3.888291 5.519359 2.833014 0.000000 6 N 5.960685 5.195636 6.135246 3.098884 1.351896 7 N 7.649543 5.319728 5.425754 4.432241 2.190384 8 N 2.553782 5.241955 7.434553 2.780339 4.359585 9 N 9.350648 12.650845 13.168727 9.009334 10.095258 10 C 7.240241 5.846774 6.033364 4.034944 2.081725 11 C 6.608681 4.013311 5.062189 3.746703 1.345889 12 C 4.092190 3.024494 5.797298 2.419656 1.445358 13 C 4.034064 2.886238 4.877760 1.402079 2.487113 14 C 2.847385 2.997651 5.891543 2.439606 3.844778 15 C 3.720214 3.815135 5.635930 2.944701 5.042325 16 C 1.735101 4.209680 7.182007 2.950072 4.268645 17 C 1.718893 6.305259 9.546235 4.998964 5.921984 18 C 2.540429 6.319982 8.804036 4.095279 5.323682 19 C 8.194105 11.537785 12.271095 7.978857 9.101158 20 C 3.987022 7.603494 9.502638 4.765753 6.014893 21 C 4.706175 8.672600 10.837691 6.074190 6.980744 22 C 6.080198 9.897887 11.633853 6.957140 7.881082 23 C 6.762670 10.174835 11.228397 6.762710 7.934813 24 C 6.292343 9.285039 9.944958 5.616838 7.097733 25 C 4.975388 7.970317 9.011210 4.487162 6.089819 26 C 5.259863 2.375650 3.621316 2.354897 2.986440 27 C 6.427849 3.624215 2.346231 2.640892 3.600720 28 C 7.597160 4.077315 1.342229 4.025409 4.604646 29 C 7.835537 3.615380 2.349323 4.938380 5.082644 30 C 6.912396 2.342797 3.606407 4.791321 4.665610 31 C 5.588484 1.356052 4.063788 3.681328 3.656149 32 H 8.032352 6.921762 6.678564 4.766391 3.123063 33 H 6.782514 3.394857 4.819221 4.214992 2.134703 34 H 4.155572 4.786612 5.732791 0.972465 3.190495 35 H 2.843623 2.271499 6.225913 3.355749 4.121823 36 H 2.455884 7.214718 10.624811 6.061772 6.847067 37 H 4.433952 8.670163 11.353459 6.571568 7.222514 38 H 6.780547 10.750952 12.671401 7.973666 8.717677 39 H 7.115215 9.735077 9.796804 5.806839 7.433655 40 H 4.912865 7.366692 8.021427 3.650686 5.615695 41 H 6.573603 4.512093 2.588974 2.240815 3.710308 42 H 8.869998 4.502213 2.592297 5.981252 6.044524 43 H 7.347994 2.554015 4.505226 5.760714 5.401284 44 H 4.135491 2.330457 6.127946 3.358874 2.077010 45 H 3.528972 3.861751 6.738001 2.719126 2.041249 46 H 4.214346 4.655652 5.522295 2.601215 5.155022 47 H 3.473010 4.392599 6.613588 3.930891 5.953189 48 H 4.613475 3.484703 4.916363 3.335759 5.240205 6 7 8 9 10 6 N 0.000000 7 N 2.262464 0.000000 8 N 4.441709 6.403614 0.000000 9 N 9.104599 11.183202 7.626825 0.000000 10 C 1.319766 1.359439 5.723215 9.871452 0.000000 11 C 2.204461 1.319348 5.633899 11.260485 2.086094 12 C 2.432264 3.600401 3.344384 9.971252 3.469346 13 C 3.305705 4.368410 2.961049 9.982218 4.271741 14 C 4.623497 5.865081 2.476072 10.041771 5.719169 15 C 5.743350 6.870051 3.183201 10.375506 6.752486 16 C 4.731102 6.420891 1.301998 8.886671 5.989762 17 C 6.041047 8.047143 2.304990 7.760525 7.359517 18 C 5.239385 7.352399 1.379455 6.863562 6.542425 19 C 8.177417 10.314871 6.484460 1.159413 9.030308 20 C 5.602406 7.831747 2.463157 5.388893 6.823695 21 C 6.479833 8.736647 3.725784 4.831220 7.663354 22 C 7.191093 9.445317 4.870745 3.508280 8.264536 23 C 7.126829 9.330546 5.080998 2.595454 8.101401 24 C 6.334306 8.483969 4.247713 3.511337 7.305363 25 C 5.521961 7.695680 2.868473 4.834215 6.626490 26 C 4.019941 4.286376 4.427547 11.329649 4.613337 27 C 4.367024 4.326776 5.198638 11.512869 4.689921 28 C 5.435619 4.869107 6.549983 12.830210 5.513720 29 C 6.128764 5.347441 7.216415 13.909347 6.199127 30 C 5.887529 5.310898 6.686367 13.767438 6.141166 31 C 4.901370 4.801142 5.354202 12.542116 5.398237 32 H 2.098357 2.150382 6.350530 9.575099 1.080536 33 H 3.232507 2.146875 6.115496 12.202543 3.145981 34 H 3.212689 4.941864 1.960066 8.143904 4.319096 35 H 5.104820 6.114104 3.317330 10.935187 6.144717 36 H 6.909718 8.944847 3.347138 7.715389 8.217516 37 H 6.837361 9.055639 4.063990 5.635022 8.049418 38 H 8.006274 10.246467 5.828279 3.487699 9.049891 39 H 6.604881 8.632691 4.888617 3.493313 7.450458 40 H 5.141762 7.194616 2.523743 5.648875 6.215597 41 H 4.151311 4.379884 4.950807 10.715668 4.479265 42 H 7.066496 6.056601 8.291509 14.913398 7.010208 43 H 6.685091 5.998997 7.442557 14.673167 6.918010 44 H 3.256722 3.977356 4.042976 10.887832 4.123762 45 H 2.505194 4.191698 2.731509 9.124647 3.742434 46 H 5.631286 6.881537 3.003988 9.653255 6.619830 47 H 6.647404 7.870257 3.484636 10.567828 7.721769 48 H 6.080547 6.861685 4.186492 11.334465 6.942276 11 12 13 14 15 11 C 0.000000 12 C 2.524977 0.000000 13 C 3.336820 1.553689 0.000000 14 C 4.762030 2.550928 1.564203 0.000000 15 C 5.833650 3.921576 2.559051 1.535446 0.000000 16 C 5.437334 2.966279 2.521810 1.506231 2.487712 17 C 7.212194 4.770482 4.811772 3.916990 4.686504 18 C 6.651734 4.352278 4.260461 3.669793 4.361289 19 C 10.304829 8.898714 8.902159 8.914087 9.277667 20 C 7.349266 5.317246 5.267565 4.932857 5.495867 21 C 8.316742 6.334877 6.496460 6.138541 6.788371 22 C 9.185504 7.408929 7.560482 7.335480 7.902868 23 C 9.189079 7.607579 7.598602 7.531633 7.942866 24 C 8.320908 6.784562 6.581091 6.591792 6.877772 25 C 7.358274 5.597579 5.332106 5.231958 5.567041 26 C 3.216880 2.511632 1.526266 2.537989 3.006026 27 C 3.581515 3.564221 2.532128 3.629857 3.685305 28 C 4.220661 4.699199 3.806119 4.780617 4.691296 29 C 4.542976 5.060314 4.349776 5.134303 5.134012 30 C 4.255476 4.381284 3.848812 4.428215 4.667569 31 C 3.599666 3.107507 2.563176 3.124936 3.631240 32 H 3.129083 4.455149 5.201428 6.626810 7.606169 33 H 1.080605 2.859893 3.522015 4.816847 5.830651 34 H 4.312589 2.637320 1.924961 2.510551 3.102142 35 H 4.890634 2.755360 2.167063 1.092530 2.155668 36 H 8.137683 5.728776 5.870811 4.953875 5.686625 37 H 8.554747 6.479073 6.781597 6.302752 7.068847 38 H 10.013456 8.260643 8.516556 8.265574 8.884576 39 H 8.573917 7.250668 6.928179 7.068223 7.214841 40 H 6.824478 5.131993 4.628914 4.609156 4.786320 41 H 3.866865 3.800717 2.722428 3.871633 3.835130 42 H 5.366642 6.104579 5.432578 6.186547 6.103091 43 H 4.921745 5.064353 4.697827 5.102161 5.381146 44 H 2.748453 1.090827 2.189065 2.815590 4.233230 45 H 3.312102 1.090558 2.180835 2.756564 4.192734 46 H 5.998943 4.213797 2.775700 2.167533 1.091824 47 H 6.796153 4.718381 3.511352 2.173331 1.092576 48 H 5.800069 4.243849 2.823246 2.173543 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432118 0.000000 18 C 2.226400 1.365929 0.000000 19 C 7.736578 6.614875 5.704163 0.000000 20 C 3.596168 2.537550 1.474776 4.229488 0.000000 21 C 4.716991 3.035899 2.503692 3.720470 1.399712 22 C 5.972853 4.412257 3.775621 2.453994 2.420661 23 C 6.317322 5.203639 4.268133 1.436044 2.793446 24 C 5.537441 4.937959 3.764257 2.455236 2.420221 25 C 4.154611 3.755510 2.486373 3.722114 1.399248 26 C 3.866657 6.243029 5.753537 10.277993 6.758459 27 C 4.884734 7.246006 6.565500 10.526397 7.379675 28 C 6.140739 8.539147 7.919481 11.864506 8.761604 29 C 6.585634 8.989699 8.556435 12.904180 9.549547 30 C 5.872386 8.207937 7.956022 12.711372 9.084922 31 C 4.525074 6.841586 6.597573 11.465162 7.750444 32 H 6.780324 7.967407 7.062729 8.828793 7.132789 33 H 5.701017 7.616249 7.188737 11.216736 8.037454 34 H 2.481452 4.224573 3.204677 7.087280 3.795851 35 H 2.119713 4.264231 4.328125 9.794057 5.699066 36 H 3.490854 1.079676 2.207535 6.609579 2.938108 37 H 4.822315 2.754839 2.728450 4.585942 2.160054 38 H 6.860691 5.079398 4.649772 2.673087 3.404079 39 H 6.179381 5.874631 4.633340 2.675284 3.403518 40 H 3.775142 4.020340 2.684472 4.596279 2.149525 41 H 4.907862 7.152470 6.297365 9.772266 6.924856 42 H 7.651314 10.057777 9.634675 13.924084 10.621963 43 H 6.514117 8.762722 8.651904 13.599167 9.855677 44 H 3.363633 5.099777 4.955901 9.799141 6.064483 45 H 2.570131 3.919584 3.501311 8.038915 4.420097 46 H 2.772265 4.812568 4.207118 8.592539 5.106328 47 H 2.698464 4.503433 4.415753 9.461087 5.608023 48 H 3.440155 5.717912 5.414233 10.252555 6.540204 21 22 23 24 25 21 C 0.000000 22 C 1.385552 0.000000 23 C 2.407962 1.399240 0.000000 24 C 2.787034 2.424280 1.398652 0.000000 25 C 2.412920 2.787982 2.408528 1.386176 0.000000 26 C 8.012038 9.051817 9.013987 7.922598 6.717823 27 C 8.691763 9.597953 9.361842 8.158549 7.079827 28 C 10.075018 10.981856 10.723953 9.501033 8.445992 29 C 10.824849 11.831339 11.700845 10.533781 9.397436 30 C 10.294786 11.401262 11.432902 10.359801 9.134671 31 C 8.936977 10.067380 10.158102 9.134883 7.877952 32 H 7.880095 8.311727 8.044781 7.305154 6.819329 33 H 9.036750 9.991500 10.049693 9.160324 8.115320 34 H 5.110371 5.994320 5.834850 4.726254 3.549043 35 H 6.792767 8.061629 8.388375 7.536600 6.163717 36 H 2.942387 4.260772 5.270617 5.277260 4.277804 37 H 1.084647 2.134100 3.386326 3.871409 3.400343 38 H 2.147900 1.083970 2.155587 3.405560 3.871916 39 H 3.871043 3.405696 2.155057 1.084021 2.148110 40 H 3.393834 3.871554 3.392024 2.143647 1.083589 41 H 8.255825 9.047138 8.678983 7.423111 6.446082 42 H 11.903193 12.898725 12.740643 11.554168 10.439437 43 H 11.017996 12.176627 12.292087 11.265733 10.007978 44 H 6.999832 8.153839 8.478378 7.726449 6.501185 45 H 5.336513 6.428090 6.730025 6.030219 4.854492 46 H 6.465779 7.451598 7.321195 6.159271 4.928449 47 H 6.815136 7.970259 8.110857 7.135364 5.820297 48 H 7.845820 8.947594 8.940356 7.825866 6.543779 26 27 28 29 30 26 C 0.000000 27 C 1.393514 0.000000 28 C 2.406057 1.385590 0.000000 29 C 2.823992 2.428315 1.385232 0.000000 30 C 2.442501 2.786111 2.381930 1.390379 0.000000 31 C 1.394720 2.379136 2.721585 2.393529 1.384094 32 H 5.588964 5.529067 6.322519 7.096187 7.143997 33 H 3.024141 3.481348 3.856545 3.864646 3.447037 34 H 3.197673 3.607089 4.991943 5.875965 5.636086 35 H 2.754818 4.036819 4.995647 5.051028 4.095070 36 H 7.296238 8.320869 9.608763 10.028457 9.201929 37 H 8.305009 9.125018 10.493201 11.128080 10.473813 38 H 10.022172 10.612853 11.997359 12.816443 12.340687 39 H 8.153924 8.206292 9.496758 10.622738 10.589866 40 H 5.914643 6.162370 7.507201 8.507954 8.336191 41 H 2.145017 1.081629 2.146823 3.403003 3.867633 42 H 3.906948 3.403541 2.146306 1.083170 2.163038 43 H 3.409387 3.869075 3.378820 2.163100 1.083481 44 H 2.742164 3.978710 4.912256 4.969637 4.043699 45 H 3.460889 4.470191 5.690395 6.118175 5.425987 46 H 3.332403 3.680184 4.776635 5.483636 5.255679 47 H 4.013324 4.746043 5.673279 5.998786 5.435734 48 H 2.670903 3.206960 3.962230 4.280309 3.887534 31 32 33 34 35 31 C 0.000000 32 H 6.439257 0.000000 33 H 2.994147 4.160142 0.000000 34 H 4.436752 4.954138 4.880784 0.000000 35 H 2.819292 7.125942 4.742833 3.509923 0.000000 36 H 7.838291 8.776401 8.549049 5.263495 5.209611 37 H 9.094649 8.332553 9.211517 5.638899 6.803441 38 H 10.992612 9.053149 10.825487 7.014003 8.929098 39 H 9.440417 7.360999 9.436387 5.010946 8.075668 40 H 7.136841 6.476461 7.538028 2.775950 5.624073 41 H 3.366566 5.175092 4.047432 3.163827 4.519856 42 H 3.386844 7.860276 4.626825 6.928809 6.059027 43 H 2.134928 7.939344 3.984830 6.557941 4.567176 44 H 2.809959 5.157727 2.720269 3.624556 2.574862 45 H 4.109336 4.588744 3.806917 2.528552 3.066209 46 H 4.262755 7.366397 6.150877 2.670887 3.060857 47 H 4.440137 8.572677 6.762037 3.918780 2.517198 48 H 3.085697 7.838275 5.633595 3.762945 2.474321 36 37 38 39 40 36 H 0.000000 37 H 2.338469 0.000000 38 H 4.727947 2.459908 0.000000 39 H 6.287762 4.955371 4.299533 0.000000 40 H 4.742902 4.295698 4.955495 2.474558 0.000000 41 H 8.228185 8.800836 10.084312 7.368316 5.484122 42 H 11.092557 12.211219 13.888175 11.602784 9.530401 43 H 9.707170 11.112854 13.084009 11.548573 9.251417 44 H 5.990433 6.998604 8.949695 8.253106 6.082759 45 H 4.825771 5.435749 7.239583 6.608122 4.563785 46 H 5.823907 6.904293 8.479874 6.379683 4.038357 47 H 5.395826 7.008483 8.906272 7.545145 5.146555 48 H 6.715878 8.127177 9.939068 8.087564 5.700049 41 42 43 44 45 41 H 0.000000 42 H 4.287208 0.000000 43 H 4.950667 2.521092 0.000000 44 H 4.460333 5.966114 4.524118 0.000000 45 H 4.538942 7.173057 6.080397 1.773372 0.000000 46 H 3.518827 6.444933 6.090794 4.761346 4.401636 47 H 4.913858 6.919903 6.017338 4.919113 4.847729 48 H 3.563066 5.182853 4.587235 4.429234 4.751906 46 47 48 46 H 0.000000 47 H 1.776684 0.000000 48 H 1.773568 1.772016 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327469 0.0729524 0.0654693 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5864236958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5439731651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000333 0.000276 -0.000214 Rot= 1.000000 -0.000006 0.000007 0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3658 3564. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2807 2688. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714741 A.U. after 8 cycles NFock= 8 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 -0.000008057 -0.000006027 -0.000001928 2 9 0.000013787 -0.000006162 -0.000005571 3 9 0.000022918 -0.000005800 -0.000012203 4 8 0.000022475 -0.000006182 -0.000012514 5 7 -0.000017117 0.000031762 -0.000034158 6 7 0.000009985 0.000024296 -0.000003301 7 7 0.000024326 0.000006185 -0.000000567 8 7 -0.000010601 -0.000013478 0.000010243 9 7 0.000031464 0.000015298 0.000004992 10 6 0.000023913 -0.000017978 0.000025422 11 6 -0.000022691 -0.000024526 0.000007478 12 6 -0.000023817 -0.000031989 -0.000001658 13 6 -0.000004303 0.000040077 -0.000025492 14 6 -0.000034496 -0.000023793 -0.000010238 15 6 0.000021140 0.000009371 0.000004813 16 6 0.000021025 0.000021509 -0.000001904 17 6 0.000003726 0.000010169 -0.000010644 18 6 0.000000364 -0.000005606 0.000004804 19 6 -0.000050668 -0.000040599 -0.000001016 20 6 0.000002885 -0.000003011 0.000004146 21 6 -0.000009697 0.000003503 -0.000016085 22 6 0.000024690 -0.000011532 0.000018153 23 6 0.000003825 0.000025780 -0.000011221 24 6 0.000021000 -0.000009258 0.000008942 25 6 -0.000015303 0.000004651 -0.000001927 26 6 -0.000014011 -0.000000603 0.000013984 27 6 0.000003331 0.000009124 -0.000009546 28 6 -0.000020520 0.000004787 0.000027171 29 6 -0.000005090 -0.000001506 -0.000000556 30 6 0.000000830 0.000003748 -0.000008877 31 6 -0.000006954 0.000001458 0.000025461 32 1 0.000004629 0.000001674 -0.000000326 33 1 -0.000005738 0.000000159 0.000008958 34 1 -0.000002171 -0.000007406 0.000017997 35 1 0.000002812 -0.000004435 0.000001043 36 1 0.000002307 0.000000319 -0.000001130 37 1 0.000001931 -0.000004559 -0.000002105 38 1 0.000000514 -0.000000411 -0.000006125 39 1 -0.000006266 0.000002030 0.000000237 40 1 -0.000002947 -0.000000819 0.000000596 41 1 0.000002063 -0.000004025 -0.000004068 42 1 -0.000002333 0.000003355 -0.000000501 43 1 0.000003998 0.000001362 -0.000001523 44 1 0.000005895 0.000002648 0.000001625 45 1 0.000004803 0.000004611 -0.000002416 46 1 -0.000008602 -0.000005280 -0.000005149 47 1 -0.000006438 0.000002184 0.000000720 48 1 -0.000002814 0.000004924 0.000005965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050668 RMS 0.000014054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000053159 RMS 0.000008095 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= -2.06D-07 DEPred=-2.46D-07 R= 8.40D-01 Trust test= 8.40D-01 RLast= 5.60D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00202 0.00297 0.00326 0.00766 0.00918 Eigenvalues --- 0.01095 0.01112 0.01317 0.01600 0.01619 Eigenvalues --- 0.01796 0.01813 0.01967 0.02101 0.02103 Eigenvalues --- 0.02151 0.02163 0.02184 0.02192 0.02192 Eigenvalues --- 0.02205 0.02208 0.02217 0.02221 0.02227 Eigenvalues --- 0.02242 0.02252 0.02262 0.02273 0.02279 Eigenvalues --- 0.02371 0.02456 0.02499 0.02537 0.02590 Eigenvalues --- 0.02967 0.04108 0.04464 0.04932 0.05104 Eigenvalues --- 0.05434 0.05582 0.05602 0.05627 0.05881 Eigenvalues --- 0.06801 0.07898 0.08090 0.09501 0.12729 Eigenvalues --- 0.15724 0.15819 0.15958 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16008 0.16029 0.16112 0.16357 0.17182 Eigenvalues --- 0.18621 0.18933 0.20517 0.22030 0.22323 Eigenvalues --- 0.22620 0.22909 0.23343 0.23533 0.23772 Eigenvalues --- 0.24193 0.24487 0.24690 0.24970 0.24987 Eigenvalues --- 0.24995 0.25015 0.25243 0.25635 0.25893 Eigenvalues --- 0.26395 0.27947 0.28944 0.29170 0.30574 Eigenvalues --- 0.30951 0.32894 0.34117 0.34509 0.34552 Eigenvalues --- 0.34585 0.34646 0.34780 0.34957 0.35271 Eigenvalues --- 0.35399 0.35504 0.35530 0.35559 0.35567 Eigenvalues --- 0.35608 0.35789 0.35895 0.36047 0.36434 Eigenvalues --- 0.37101 0.39629 0.40127 0.41981 0.42587 Eigenvalues --- 0.43184 0.43410 0.44933 0.45859 0.46524 Eigenvalues --- 0.46802 0.46906 0.47020 0.47216 0.47586 Eigenvalues --- 0.47878 0.48226 0.48815 0.50177 0.52274 Eigenvalues --- 0.52701 0.53570 0.53996 0.56334 0.59880 Eigenvalues --- 0.64130 0.66297 1.28231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.00018532D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78960 0.13989 0.01192 0.02325 0.03533 Iteration 1 RMS(Cart)= 0.00065040 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27887 0.00000 0.00002 -0.00003 -0.00001 3.27885 R2 3.24824 0.00000 0.00000 -0.00002 -0.00002 3.24822 R3 2.56257 -0.00002 -0.00001 -0.00002 -0.00003 2.56254 R4 2.53644 0.00003 0.00002 0.00003 0.00005 2.53649 R5 2.64954 0.00003 0.00002 0.00004 0.00006 2.64961 R6 1.83769 0.00002 0.00001 0.00003 0.00004 1.83773 R7 2.55471 0.00002 0.00002 -0.00002 0.00000 2.55471 R8 2.54336 -0.00002 -0.00001 -0.00001 -0.00003 2.54333 R9 2.73133 0.00002 0.00001 0.00006 0.00006 2.73139 R10 2.49400 -0.00001 0.00000 0.00000 -0.00001 2.49399 R11 2.56897 0.00001 0.00000 0.00003 0.00003 2.56900 R12 2.49321 0.00004 0.00001 0.00002 0.00003 2.49324 R13 2.46042 0.00001 -0.00001 0.00004 0.00003 2.46045 R14 2.60679 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19097 0.00002 0.00000 0.00002 0.00002 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04205 0.00000 0.00000 -0.00002 -0.00001 2.04203 R18 2.93605 0.00000 -0.00001 0.00001 0.00000 2.93604 R19 2.06136 0.00000 0.00001 -0.00004 -0.00003 2.06133 R20 2.06086 0.00000 0.00000 -0.00002 -0.00002 2.06084 R21 2.95592 0.00002 -0.00003 0.00015 0.00012 2.95603 R22 2.88422 -0.00002 -0.00002 -0.00001 -0.00003 2.88419 R23 2.90157 -0.00001 0.00000 -0.00003 -0.00003 2.90154 R24 2.84636 0.00001 0.00000 -0.00001 -0.00001 2.84636 R25 2.06458 -0.00001 0.00001 -0.00004 -0.00003 2.06455 R26 2.06325 0.00000 0.00000 -0.00001 -0.00001 2.06324 R27 2.06467 0.00000 0.00001 -0.00001 -0.00001 2.06466 R28 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06416 R29 2.58123 0.00000 0.00000 0.00001 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78692 0.00001 0.00000 0.00003 0.00003 2.78695 R32 2.71373 0.00000 0.00001 -0.00004 -0.00003 2.71370 R33 2.64507 0.00000 -0.00002 0.00003 0.00002 2.64509 R34 2.64420 -0.00001 -0.00002 0.00004 0.00002 2.64422 R35 2.61831 0.00002 0.00001 0.00001 0.00002 2.61833 R36 2.04969 0.00000 0.00000 -0.00002 -0.00002 2.04967 R37 2.64418 -0.00001 -0.00002 0.00003 0.00001 2.64419 R38 2.04841 -0.00001 0.00000 -0.00001 -0.00001 2.04839 R39 2.64307 0.00000 -0.00001 0.00002 0.00001 2.64308 R40 2.61949 0.00002 0.00001 0.00001 0.00002 2.61951 R41 2.04850 -0.00001 0.00000 -0.00001 -0.00001 2.04849 R42 2.04769 0.00000 0.00000 -0.00001 -0.00001 2.04768 R43 2.63336 0.00001 0.00000 0.00001 0.00001 2.63337 R44 2.63564 -0.00001 0.00000 -0.00002 -0.00002 2.63562 R45 2.61839 -0.00001 -0.00001 0.00000 -0.00001 2.61837 R46 2.04398 0.00000 0.00000 0.00001 0.00001 2.04399 R47 2.61771 0.00000 -0.00001 0.00002 0.00002 2.61772 R48 2.62744 0.00000 0.00000 -0.00002 -0.00001 2.62742 R49 2.04689 0.00000 0.00000 0.00001 0.00001 2.04690 R50 2.61556 0.00001 0.00000 0.00002 0.00002 2.61558 R51 2.04748 0.00000 0.00000 -0.00001 -0.00001 2.04748 A1 1.56242 0.00000 -0.00001 0.00000 -0.00001 1.56241 A2 1.86623 0.00000 -0.00002 0.00006 0.00004 1.86627 A3 1.91285 -0.00001 -0.00001 0.00002 0.00002 1.91287 A4 2.10782 0.00000 -0.00002 0.00000 -0.00002 2.10780 A5 2.26031 0.00002 0.00002 -0.00001 0.00001 2.26032 A6 1.78662 0.00003 0.00001 -0.00001 -0.00001 1.78661 A7 1.78515 0.00001 0.00000 -0.00002 -0.00003 1.78512 A8 1.95872 0.00001 0.00001 -0.00002 -0.00001 1.95871 A9 2.01095 -0.00002 0.00000 0.00001 0.00001 2.01096 A10 2.12203 0.00001 0.00001 -0.00001 0.00000 2.12203 A11 2.15019 0.00001 -0.00001 0.00000 -0.00001 2.15018 A12 1.92918 0.00000 0.00001 0.00000 0.00001 1.92919 A13 2.14414 -0.00001 0.00001 -0.00006 -0.00005 2.14409 A14 2.20986 0.00001 -0.00002 0.00006 0.00004 2.20990 A15 1.95483 0.00000 0.00000 -0.00004 -0.00004 1.95480 A16 1.90523 0.00000 0.00000 -0.00006 -0.00006 1.90517 A17 1.85645 0.00000 -0.00004 0.00009 0.00004 1.85649 A18 1.92893 0.00000 0.00001 0.00003 0.00004 1.92897 A19 1.91790 0.00000 0.00001 0.00002 0.00003 1.91793 A20 1.89842 0.00000 0.00002 -0.00004 -0.00002 1.89841 A21 1.91617 0.00000 0.00000 -0.00002 -0.00003 1.91614 A22 1.92932 0.00000 0.00000 0.00002 0.00001 1.92934 A23 1.86724 0.00000 -0.00001 0.00005 0.00005 1.86728 A24 1.91639 0.00000 -0.00001 0.00002 0.00001 1.91640 A25 1.90705 -0.00001 0.00002 -0.00008 -0.00006 1.90699 A26 1.92703 0.00000 0.00000 0.00001 0.00001 1.92704 A27 1.94245 0.00000 0.00002 0.00000 0.00003 1.94247 A28 1.92720 0.00000 0.00004 -0.00011 -0.00007 1.92713 A29 1.88484 0.00000 -0.00003 0.00006 0.00003 1.88487 A30 1.91535 0.00000 -0.00004 0.00014 0.00010 1.91545 A31 1.90348 0.00000 0.00001 -0.00006 -0.00005 1.90343 A32 1.88936 0.00000 0.00000 -0.00004 -0.00004 1.88932 A33 1.92043 0.00002 0.00000 0.00014 0.00014 1.92057 A34 1.92765 -0.00001 0.00001 -0.00009 -0.00008 1.92757 A35 1.92822 -0.00001 0.00000 -0.00006 -0.00006 1.92815 A36 1.89978 0.00000 0.00000 -0.00001 -0.00001 1.89977 A37 1.89522 0.00000 0.00000 0.00004 0.00004 1.89526 A38 1.89183 0.00000 -0.00001 -0.00002 -0.00002 1.89181 A39 1.98443 -0.00001 0.00000 0.00001 0.00001 1.98444 A40 2.14254 -0.00002 -0.00006 0.00004 -0.00001 2.14253 A41 2.15615 0.00003 0.00006 -0.00006 0.00000 2.15615 A42 1.92607 0.00001 0.00001 0.00002 0.00003 1.92610 A43 2.11166 0.00000 0.00001 -0.00004 -0.00003 2.11163 A44 2.24519 -0.00001 -0.00002 0.00002 0.00000 2.24519 A45 1.99303 -0.00001 -0.00001 0.00000 -0.00002 1.99302 A46 2.08164 0.00001 0.00001 0.00001 0.00002 2.08166 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11410 0.00000 0.00000 0.00001 0.00001 2.11411 A49 2.09037 0.00000 0.00001 -0.00001 -0.00001 2.09037 A50 2.07871 0.00000 0.00000 0.00000 0.00000 2.07871 A51 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A52 2.09896 0.00000 -0.00001 0.00003 0.00002 2.09898 A53 2.07732 0.00000 0.00001 -0.00003 -0.00002 2.07730 A54 2.08902 0.00000 0.00000 -0.00003 -0.00002 2.08900 A55 2.10088 0.00000 0.00001 -0.00003 -0.00002 2.10086 A56 2.09324 0.00000 -0.00001 0.00006 0.00004 2.09328 A57 2.09228 -0.00001 0.00000 -0.00003 -0.00003 2.09225 A58 2.09474 0.00000 0.00001 -0.00003 -0.00002 2.09472 A59 2.09616 0.00000 -0.00001 0.00006 0.00005 2.09621 A60 2.08979 0.00000 0.00001 -0.00005 -0.00004 2.08975 A61 2.09317 0.00000 -0.00001 0.00006 0.00005 2.09321 A62 2.10023 0.00000 0.00000 -0.00001 -0.00001 2.10022 A63 2.10589 0.00000 0.00000 0.00002 0.00002 2.10591 A64 2.08384 0.00000 0.00000 0.00000 0.00000 2.08383 A65 2.09345 0.00000 0.00000 -0.00002 -0.00002 2.09343 A66 2.09804 0.00001 -0.00001 0.00003 0.00002 2.09807 A67 2.14015 -0.00001 0.00000 -0.00001 -0.00001 2.14014 A68 2.04448 0.00000 0.00001 -0.00002 -0.00001 2.04447 A69 2.09336 0.00000 -0.00001 0.00001 0.00001 2.09336 A70 2.08753 0.00000 0.00001 0.00002 0.00003 2.08755 A71 2.10226 0.00000 0.00000 -0.00003 -0.00003 2.10223 A72 2.07083 0.00000 0.00000 -0.00001 -0.00002 2.07081 A73 2.07573 0.00000 -0.00001 0.00003 0.00002 2.07575 A74 2.13662 0.00000 0.00001 -0.00001 0.00000 2.13662 A75 2.06336 0.00000 -0.00001 0.00001 0.00000 2.06337 A76 2.09982 0.00000 0.00001 0.00001 0.00002 2.09983 A77 2.12001 0.00000 0.00000 -0.00002 -0.00002 2.11998 A78 2.08115 0.00000 0.00001 -0.00001 -0.00001 2.08114 A79 2.11967 0.00000 0.00000 -0.00002 -0.00002 2.11965 A80 2.08236 0.00000 0.00000 0.00003 0.00003 2.08239 A81 2.08474 0.00000 0.00000 -0.00002 -0.00002 2.08472 A82 2.05100 0.00001 0.00000 0.00000 0.00001 2.05101 A83 2.14740 0.00000 -0.00001 0.00002 0.00001 2.14741 A84 3.13998 0.00002 0.00019 0.00028 0.00048 3.14046 A85 3.14442 -0.00005 -0.00026 -0.00162 -0.00188 3.14254 D1 -0.00061 0.00000 -0.00009 0.00045 0.00037 -0.00024 D2 3.12893 0.00000 -0.00017 0.00031 0.00014 3.12907 D3 0.00844 0.00000 0.00009 -0.00044 -0.00035 0.00809 D4 -3.11066 0.00000 0.00001 -0.00016 -0.00014 -3.11080 D5 1.21922 0.00000 -0.00027 0.00070 0.00042 1.21964 D6 -0.89759 0.00000 -0.00026 0.00068 0.00042 -0.89717 D7 -2.99645 0.00000 -0.00025 0.00062 0.00037 -2.99609 D8 0.00644 0.00000 0.00003 -0.00019 -0.00017 0.00627 D9 3.08317 0.00000 -0.00013 0.00008 -0.00005 3.08311 D10 -0.00811 0.00000 -0.00003 0.00018 0.00015 -0.00795 D11 3.13771 0.00000 0.00001 0.00017 0.00018 3.13789 D12 -3.07745 0.00001 0.00016 -0.00013 0.00003 -3.07742 D13 0.06836 0.00001 0.00019 -0.00014 0.00005 0.06842 D14 -1.60365 0.00000 -0.00011 0.00019 0.00008 -1.60356 D15 2.53752 0.00000 -0.00012 0.00022 0.00010 2.53762 D16 0.49198 0.00000 -0.00012 0.00025 0.00013 0.49211 D17 1.45872 0.00000 -0.00030 0.00053 0.00022 1.45894 D18 -0.68330 0.00000 -0.00031 0.00055 0.00024 -0.68306 D19 -2.72884 0.00000 -0.00032 0.00059 0.00027 -2.72857 D20 -0.00295 0.00000 -0.00003 0.00016 0.00013 -0.00282 D21 3.13186 0.00000 -0.00002 0.00008 0.00007 3.13192 D22 -0.00169 0.00000 0.00001 -0.00005 -0.00004 -0.00173 D23 -3.13637 0.00000 0.00000 0.00002 0.00002 -3.13634 D24 0.00579 0.00000 0.00001 -0.00008 -0.00007 0.00572 D25 -3.14022 0.00000 -0.00003 -0.00007 -0.00009 -3.14032 D26 -0.00742 0.00000 0.00006 -0.00033 -0.00027 -0.00770 D27 -3.13686 0.00000 0.00014 -0.00018 -0.00005 -3.13690 D28 0.01434 0.00000 0.00001 -0.00002 -0.00001 0.01434 D29 -3.13859 0.00000 -0.00002 0.00015 0.00013 -3.13847 D30 0.92973 0.00000 -0.00022 0.00066 0.00044 0.93017 D31 3.05429 0.00000 -0.00023 0.00067 0.00044 3.05473 D32 -1.11301 0.00000 -0.00022 0.00065 0.00043 -1.11258 D33 3.05824 0.00000 -0.00021 0.00057 0.00036 3.05860 D34 -1.10039 0.00000 -0.00022 0.00059 0.00037 -1.10002 D35 1.01550 0.00000 -0.00022 0.00057 0.00036 1.01585 D36 -1.12965 0.00000 -0.00017 0.00056 0.00038 -1.12926 D37 0.99491 0.00000 -0.00019 0.00058 0.00039 0.99530 D38 3.11080 0.00000 -0.00018 0.00056 0.00038 3.11117 D39 -1.03089 0.00000 -0.00010 0.00013 0.00002 -1.03087 D40 1.10080 0.00000 -0.00011 0.00023 0.00012 1.10093 D41 -3.11967 0.00000 -0.00011 0.00016 0.00005 -3.11962 D42 3.13562 0.00000 -0.00009 0.00013 0.00004 3.13566 D43 -1.01587 0.00000 -0.00010 0.00024 0.00014 -1.01573 D44 1.04684 0.00000 -0.00009 0.00017 0.00007 1.04691 D45 1.03178 0.00000 -0.00011 0.00021 0.00010 1.03188 D46 -3.11971 0.00001 -0.00012 0.00031 0.00020 -3.11951 D47 -1.05699 0.00000 -0.00011 0.00024 0.00013 -1.05687 D48 -0.03440 0.00000 -0.00006 -0.00003 -0.00008 -0.03448 D49 -3.14061 0.00000 -0.00002 -0.00007 -0.00009 -3.14070 D50 2.03904 0.00000 -0.00005 -0.00007 -0.00012 2.03892 D51 -1.06717 0.00000 -0.00001 -0.00012 -0.00013 -1.06730 D52 -2.13473 0.00000 -0.00005 -0.00008 -0.00013 -2.13486 D53 1.04225 0.00000 -0.00001 -0.00013 -0.00014 1.04210 D54 1.00227 0.00000 -0.00002 0.00042 0.00040 1.00267 D55 3.10006 0.00001 -0.00002 0.00044 0.00042 3.10048 D56 -1.09021 0.00000 -0.00002 0.00032 0.00030 -1.08991 D57 -1.13626 0.00000 -0.00006 0.00045 0.00039 -1.13587 D58 0.96153 0.00000 -0.00006 0.00048 0.00042 0.96195 D59 3.05444 -0.00001 -0.00006 0.00036 0.00029 3.05473 D60 3.07995 0.00000 -0.00004 0.00046 0.00041 3.08036 D61 -1.10545 0.00000 -0.00004 0.00048 0.00044 -1.10501 D62 0.98746 0.00000 -0.00004 0.00036 0.00032 0.98778 D63 2.36467 0.00000 0.00055 -0.00105 -0.00050 2.36417 D64 -0.79016 -0.00001 0.00046 -0.00121 -0.00075 -0.79090 D65 -1.77096 0.00000 0.00058 -0.00102 -0.00044 -1.77140 D66 1.35740 0.00000 0.00049 -0.00118 -0.00069 1.35671 D67 0.30473 0.00000 0.00057 -0.00104 -0.00047 0.30426 D68 -2.85010 0.00000 0.00048 -0.00120 -0.00072 -2.85082 D69 -0.01450 0.00000 -0.00008 0.00036 0.00028 -0.01422 D70 3.13941 0.00000 -0.00005 0.00018 0.00013 3.13954 D71 3.10240 0.00000 0.00001 0.00005 0.00005 3.10245 D72 -0.02688 0.00000 0.00004 -0.00014 -0.00010 -0.02697 D73 2.83003 0.00000 -0.00016 0.00032 0.00015 2.83018 D74 -0.31065 0.00000 -0.00017 0.00036 0.00019 -0.31046 D75 -0.32445 0.00000 -0.00020 0.00051 0.00031 -0.32414 D76 2.81806 0.00000 -0.00020 0.00055 0.00035 2.81841 D77 3.12979 0.00000 0.00000 0.00008 0.00008 3.12987 D78 -0.03211 0.00000 -0.00001 0.00013 0.00011 -0.03200 D79 -0.01270 0.00000 0.00001 0.00003 0.00004 -0.01267 D80 3.10858 0.00000 -0.00001 0.00008 0.00007 3.10865 D81 -3.13341 0.00000 0.00000 -0.00008 -0.00008 -3.13349 D82 0.00286 0.00000 0.00001 -0.00008 -0.00007 0.00278 D83 0.00908 0.00000 0.00000 -0.00003 -0.00004 0.00904 D84 -3.13784 0.00000 0.00000 -0.00003 -0.00003 -3.13788 D85 0.00731 0.00000 -0.00001 -0.00002 -0.00002 0.00729 D86 3.13879 0.00000 -0.00001 0.00002 0.00001 3.13880 D87 -3.11422 0.00000 0.00001 -0.00006 -0.00006 -3.11428 D88 0.01726 0.00000 0.00000 -0.00003 -0.00003 0.01723 D89 3.13986 0.00000 0.00000 0.00003 0.00004 3.13990 D90 0.00182 0.00000 0.00000 0.00000 0.00001 0.00183 D91 0.00834 0.00000 0.00001 0.00000 0.00000 0.00834 D92 -3.12970 0.00000 0.00001 -0.00003 -0.00002 -3.12973 D93 3.13976 0.00000 0.00000 -0.00004 -0.00004 3.13972 D94 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00051 D95 -0.00539 0.00000 0.00000 -0.00001 -0.00001 -0.00540 D96 3.13856 0.00000 0.00000 0.00002 0.00002 3.13857 D97 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D98 -3.13637 0.00000 0.00000 0.00002 0.00002 -3.13635 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10724 0.00000 0.00003 -0.00005 -0.00002 -3.10726 D102 0.02501 0.00000 0.00002 0.00007 0.00008 0.02509 D103 0.00086 0.00000 -0.00001 0.00000 -0.00001 0.00085 D104 3.13311 0.00000 -0.00002 0.00011 0.00009 3.13321 D105 -0.02544 0.00000 -0.00005 0.00000 -0.00005 -0.02549 D106 3.10534 0.00000 -0.00003 0.00008 0.00005 3.10539 D107 -3.13267 0.00000 -0.00001 -0.00005 -0.00006 -3.13273 D108 -0.00189 0.00000 0.00001 0.00003 0.00004 -0.00185 D109 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D110 0.00077 0.00000 0.00000 -0.00005 -0.00005 0.00072 D111 0.00833 0.00000 0.00001 -0.00011 -0.00010 0.00822 D112 -3.13140 0.00000 0.00001 -0.00016 -0.00015 -3.13155 D113 -3.14114 0.00000 0.00000 0.00002 0.00002 -3.14112 D114 -0.00087 0.00000 0.00000 -0.00002 -0.00002 -0.00089 D115 -0.00142 0.00000 0.00000 0.00007 0.00007 -0.00135 D116 3.13886 0.00000 0.00000 0.00003 0.00003 3.13889 D117 0.00040 0.00000 0.00000 -0.00003 -0.00003 0.00037 D118 3.14134 0.00000 0.00000 -0.00003 -0.00003 3.14131 D119 -3.13985 0.00000 0.00001 0.00000 0.00001 -3.13985 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13224 0.00000 0.00001 0.00007 0.00008 3.13232 D122 0.00127 0.00000 -0.00001 -0.00001 -0.00002 0.00125 D123 -0.00871 0.00000 0.00001 0.00007 0.00008 -0.00863 D124 -3.13968 0.00000 -0.00001 -0.00002 -0.00002 -3.13970 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002921 0.000006 NO RMS Displacement 0.000650 0.000004 NO Predicted change in Energy=-7.838269D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989203 7.925862 6.668523 2 9 0 -2.028031 10.802085 2.837149 3 9 0 2.391512 9.503390 -0.018107 4 8 0 1.075535 8.397798 4.447235 5 7 0 1.119852 11.156409 5.091510 6 7 0 2.129981 10.893923 5.950787 7 7 0 2.732703 12.508836 4.485313 8 7 0 -0.506270 7.357690 6.483839 9 7 0 3.781092 4.284146 11.991824 10 6 0 3.068565 11.729402 5.547291 11 6 0 1.500723 12.114185 4.226073 12 6 0 -0.106722 10.393120 5.136947 13 6 0 -0.065658 9.168088 4.182194 14 6 0 -1.361191 8.310579 4.364382 15 6 0 -1.360113 7.092973 3.428976 16 6 0 -1.492474 7.854117 5.793763 17 6 0 -2.205894 7.240375 8.036403 18 6 0 -0.887136 7.011698 7.763735 19 6 0 2.993530 4.748381 11.278735 20 6 0 0.112532 6.436504 8.682880 21 6 0 -0.104765 6.412765 10.065429 22 6 0 0.834252 5.857719 10.919803 23 6 0 2.016645 5.322746 10.396702 24 6 0 2.249458 5.350699 9.017841 25 6 0 1.301468 5.904546 8.171627 26 6 0 0.050985 9.656658 2.740969 27 6 0 1.176828 9.341437 1.982675 28 6 0 1.295680 9.821938 0.688522 29 6 0 0.327310 10.618981 0.100413 30 6 0 -0.801467 10.940336 0.845884 31 6 0 -0.918198 10.458119 2.138008 32 1 0 4.028481 11.783152 6.040473 33 1 0 0.856244 12.486003 3.442434 34 1 0 0.938946 7.978163 5.313823 35 1 0 -2.220273 8.942291 4.126677 36 1 0 -2.753786 7.027747 8.942107 37 1 0 -1.005758 6.847358 10.484691 38 1 0 0.661548 5.844561 11.989839 39 1 0 3.167694 4.937985 8.615849 40 1 0 1.476142 5.923594 7.102384 41 1 0 1.957086 8.728805 2.413735 42 1 0 0.456486 10.978043 -0.913319 43 1 0 -1.590854 11.560145 0.437683 44 1 0 -0.943961 11.045708 4.885895 45 1 0 -0.221141 10.056359 6.167868 46 1 0 -0.473520 6.482265 3.610799 47 1 0 -2.250137 6.481948 3.596963 48 1 0 -1.354087 7.413377 2.384735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886301 0.000000 3 F 8.726494 5.419543 0.000000 4 O 4.656065 4.243242 4.784706 0.000000 5 N 5.459646 3.888039 5.518856 2.833194 0.000000 6 N 5.960753 5.195405 6.134303 3.098897 1.351894 7 N 7.649200 5.319213 5.424934 4.432639 2.190393 8 N 2.553798 5.241943 7.434815 2.780591 4.360403 9 N 9.350750 12.650593 13.168519 9.009050 10.095768 10 C 7.240209 5.846373 6.032180 4.035081 2.081716 11 C 6.608105 4.012832 5.061898 3.747163 1.345875 12 C 4.091673 3.024525 5.797186 2.419658 1.445391 13 C 4.033866 2.886174 4.877770 1.402111 2.487108 14 C 2.847366 2.997452 5.891671 2.439694 3.844872 15 C 3.720524 3.814955 5.636238 2.944792 5.042395 16 C 1.735094 4.209383 7.182150 2.950152 4.268786 17 C 1.718884 6.304733 9.546335 4.998953 5.921849 18 C 2.540447 6.319804 8.804267 4.095427 5.324229 19 C 8.194117 11.537928 12.271560 7.979119 9.102486 20 C 3.987053 7.603478 9.502985 4.765998 6.015824 21 C 4.706211 8.672549 10.837945 6.074337 6.981527 22 C 6.080248 9.897915 11.634167 6.957323 7.882048 23 C 6.762696 10.174940 11.228827 6.762972 7.936053 24 C 6.292403 9.285229 9.945521 5.617236 7.099180 25 C 4.975430 7.970452 9.011749 4.487588 6.091156 26 C 5.259665 2.375618 3.621334 2.354947 2.986096 27 C 6.427817 3.624187 2.346235 2.640979 3.600309 28 C 7.597087 4.077295 1.342254 4.025489 4.604132 29 C 7.835318 3.615367 2.349365 4.938457 5.082125 30 C 6.912045 2.342799 3.606439 4.791385 4.665136 31 C 5.588108 1.356038 4.063806 3.681362 3.655739 32 H 8.032498 6.921352 6.677079 4.766437 3.123054 33 H 6.781593 3.394258 4.819581 4.215582 2.134657 34 H 4.155515 4.786586 5.732866 0.972484 3.191144 35 H 2.843477 2.271272 6.225964 3.355828 4.121851 36 H 2.455854 7.214074 10.624892 6.061734 6.846752 37 H 4.434001 8.670052 11.353621 6.571645 7.223056 38 H 6.780576 10.750935 12.671644 7.973786 8.718527 39 H 7.115257 9.735328 9.797478 5.807303 7.435283 40 H 4.912904 7.366894 8.022109 3.651299 5.617198 41 H 6.573714 4.512086 2.588931 2.240942 3.710081 42 H 8.869775 4.502199 2.592360 5.981340 6.043992 43 H 7.347568 2.554058 4.505244 5.760780 5.400836 44 H 4.134515 2.330648 6.128080 3.358901 2.076982 45 H 3.528716 3.861949 6.737805 2.718965 2.041303 46 H 4.214536 4.655737 5.523093 2.601627 5.155479 47 H 3.473555 4.392065 6.613830 3.931100 5.953241 48 H 4.613792 3.484569 4.916433 3.335574 5.239970 6 7 8 9 10 6 N 0.000000 7 N 2.262484 0.000000 8 N 4.442849 6.404636 0.000000 9 N 9.105462 11.184470 7.626666 0.000000 10 C 1.319763 1.359456 5.724372 9.872767 0.000000 11 C 2.204460 1.319367 5.634694 11.261282 2.086098 12 C 2.432278 3.600446 3.344786 9.971158 3.469363 13 C 3.305640 4.368444 2.961292 9.982018 4.271671 14 C 4.623703 5.865148 2.476083 10.041569 5.719298 15 C 5.743475 6.870121 3.182972 10.375155 6.752549 16 C 4.731517 6.421103 1.302015 8.886571 5.990130 17 C 6.041359 8.047152 2.304981 7.760712 7.359820 18 C 5.240367 7.353218 1.379457 6.863573 6.543464 19 C 8.179268 10.317135 6.484452 1.159423 9.032703 20 C 5.603840 7.833141 2.463185 5.388885 6.825308 21 C 6.481138 8.737907 3.725839 4.831345 7.664869 22 C 7.192592 9.446912 4.870799 3.508450 8.266359 23 C 7.128606 9.332586 5.081003 2.595453 8.103614 24 C 6.336279 8.486240 4.247731 3.511127 7.307770 25 C 5.523807 7.697662 2.868479 4.834060 6.628629 26 C 4.019450 4.285939 4.427738 11.329426 4.612754 27 C 4.366306 4.326241 5.198899 11.512664 4.689087 28 C 5.434762 4.868272 6.550209 12.830006 5.512638 29 C 6.127976 5.346477 7.216578 13.909148 6.198064 30 C 5.886899 5.309990 6.686481 13.767232 6.140277 31 C 4.900878 4.800454 5.354306 12.541888 5.397560 32 H 2.098351 2.150392 6.351791 9.576788 1.080535 33 H 3.232485 2.146908 6.116059 12.203166 3.145987 34 H 3.213401 4.942772 1.960248 8.143663 4.319905 35 H 5.104993 6.113987 3.317375 10.935046 6.144749 36 H 6.909884 8.944658 3.347129 7.715747 8.217670 37 H 6.838408 9.056542 4.064079 5.635196 8.050613 38 H 8.007652 10.247934 5.828326 3.488044 9.051602 39 H 6.607012 8.635296 4.888604 3.492988 7.453135 40 H 5.143719 7.196765 2.523725 5.648646 6.217840 41 H 4.150707 4.379686 4.951144 10.715493 4.478632 42 H 7.065665 6.055553 8.291671 14.913215 7.009064 43 H 6.684518 5.998038 7.442644 14.672973 6.917147 44 H 3.256709 3.977319 4.043077 10.887565 4.123742 45 H 2.505277 4.191757 2.732023 9.124405 3.742506 46 H 5.631739 6.882166 3.003632 9.652721 6.620334 47 H 6.647665 7.870276 3.484545 10.567863 7.721927 48 H 6.080268 6.861340 4.186233 11.333944 6.941879 11 12 13 14 15 11 C 0.000000 12 C 2.525002 0.000000 13 C 3.336909 1.553686 0.000000 14 C 4.762048 2.550986 1.564264 0.000000 15 C 5.833722 3.921622 2.559112 1.535431 0.000000 16 C 5.437376 2.966185 2.521800 1.506228 2.487786 17 C 7.211910 4.770029 4.811612 3.916962 4.686732 18 C 6.652240 4.352365 4.260549 3.669798 4.361244 19 C 10.306483 8.899225 8.902434 8.914097 9.277394 20 C 7.350257 5.317568 5.267777 4.932894 5.495739 21 C 8.317564 6.335075 6.496598 6.138586 6.788305 22 C 9.186597 7.409232 7.560671 7.335532 7.902757 23 C 9.190565 7.608049 7.598865 7.531653 7.942632 24 C 8.322643 6.785200 6.581466 6.591840 6.877495 25 C 7.359804 5.598177 5.332477 5.232004 5.566786 26 C 3.216631 2.511564 1.526249 2.538038 3.006165 27 C 3.581322 3.564122 2.532134 3.629977 3.685572 28 C 4.220273 4.699091 3.806114 4.780703 4.691543 29 C 4.542422 5.060244 4.349765 5.134315 5.134146 30 C 4.254842 4.381248 3.848798 4.428176 4.667617 31 C 3.599132 3.107467 2.563143 3.124886 3.631266 32 H 3.129088 4.455160 5.201320 6.626961 7.606223 33 H 1.080598 2.859866 3.522173 4.816760 5.830710 34 H 4.313406 2.637561 1.925029 2.510492 3.101915 35 H 4.890461 2.755477 2.167126 1.092513 2.155606 36 H 8.137179 5.728170 5.870593 4.953841 5.686932 37 H 8.555245 6.479125 6.781669 6.302819 7.068876 38 H 10.014412 8.260857 8.516688 8.265610 8.884482 39 H 8.575942 7.251418 6.928610 7.068250 7.214476 40 H 6.826213 5.132745 4.629406 4.609209 4.785991 41 H 3.866992 3.800674 2.722482 3.871808 3.835422 42 H 5.366060 6.104511 5.432571 6.186554 6.103223 43 H 4.921047 5.064353 4.697821 5.102097 5.381143 44 H 2.748361 1.090810 2.189079 2.815490 4.233191 45 H 3.312104 1.090550 2.180848 2.756814 4.192903 46 H 5.999560 4.214079 2.776057 2.167621 1.091820 47 H 6.796089 4.718374 3.511381 2.173258 1.092573 48 H 5.799833 4.243755 2.823105 2.173482 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432094 0.000000 18 C 2.226408 1.365930 0.000000 19 C 7.736585 6.614890 5.704157 0.000000 20 C 3.596202 2.537566 1.474793 4.229465 0.000000 21 C 4.717029 3.035890 2.503721 3.720446 1.399722 22 C 5.972901 4.412281 3.775660 2.453965 2.420681 23 C 6.317341 5.203667 4.268140 1.436030 2.793436 24 C 5.537493 4.938042 3.764296 2.455213 2.420253 25 C 4.154657 3.755572 2.486393 3.722084 1.399260 26 C 3.866648 6.242879 5.753612 10.278288 6.758660 27 C 4.884842 7.246025 6.565690 10.526790 7.379980 28 C 6.140815 8.539136 7.919645 11.864919 8.761893 29 C 6.585615 8.989552 8.556510 12.904556 9.549764 30 C 5.872286 8.207660 7.956016 12.711675 9.085065 31 C 4.524949 6.841279 6.597544 11.465410 7.750558 32 H 6.780791 7.967935 7.063971 8.831676 7.134677 33 H 5.700841 7.615632 7.188952 11.218128 8.038148 34 H 2.481437 4.224546 3.204793 7.087523 3.796079 35 H 2.119667 4.264115 4.328121 9.794108 5.699117 36 H 3.490826 1.079674 2.207533 6.609613 2.938120 37 H 4.822371 2.754796 2.728494 4.585904 2.160068 38 H 6.860720 5.079387 4.649794 2.673092 3.404084 39 H 6.179414 5.874709 4.633361 2.675303 3.403537 40 H 3.775194 4.020410 2.684482 4.596249 2.149530 41 H 4.908068 7.152637 6.297663 9.772729 6.925259 42 H 7.651295 10.057632 9.634754 13.924492 10.622190 43 H 6.513978 8.762376 8.651856 13.599453 9.855785 44 H 3.363234 5.098895 4.955646 9.799416 6.064490 45 H 2.570235 3.919239 3.501471 8.039260 4.420405 46 H 2.772288 4.812674 4.206930 8.592092 5.106032 47 H 2.698673 4.503975 4.415925 9.461021 5.608103 48 H 3.440185 5.718116 5.414150 10.252181 6.540021 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.407958 1.399244 0.000000 24 C 2.787075 2.424322 1.398657 0.000000 25 C 2.412937 2.788002 2.408512 1.386185 0.000000 26 C 8.012166 9.052003 9.014258 7.922985 6.718191 27 C 8.691979 9.598224 9.362212 8.159049 7.080316 28 C 10.075222 10.982124 10.724331 9.501538 8.446470 29 C 10.824994 11.831560 11.701176 10.534229 9.397839 30 C 10.294868 11.401422 11.433162 10.360167 9.134989 31 C 8.937033 10.067506 10.158316 9.135201 7.878230 32 H 7.881945 8.313947 8.047426 7.307947 6.821761 33 H 9.037247 9.992281 10.050902 9.161810 8.116592 34 H 5.110534 5.994518 5.835095 4.726601 3.549416 35 H 6.792838 8.061716 8.388432 7.536678 6.163779 36 H 2.942341 4.260783 5.270663 5.277374 4.277886 37 H 1.084638 2.134091 3.386311 3.871442 3.400360 38 H 2.147893 1.083963 2.155612 3.405602 3.871929 39 H 3.871078 3.405740 2.155085 1.084015 2.148109 40 H 3.393846 3.871570 3.392004 2.143642 1.083584 41 H 8.256131 9.047490 8.679433 7.423699 6.446673 42 H 11.903347 12.898961 12.740999 11.554640 10.439857 43 H 11.018052 12.176766 12.292325 11.266070 10.008257 44 H 6.999713 8.153853 8.478589 7.726838 6.501502 45 H 5.336694 6.428321 6.730365 6.030708 4.854992 46 H 6.465529 7.451300 7.320785 6.158827 4.928032 47 H 6.815310 7.970389 8.110834 7.135264 5.820210 48 H 7.845705 8.947417 8.940032 7.825488 6.543444 26 27 28 29 30 26 C 0.000000 27 C 1.393519 0.000000 28 C 2.406060 1.385583 0.000000 29 C 2.823997 2.428314 1.385240 0.000000 30 C 2.442510 2.786112 2.381932 1.390372 0.000000 31 C 1.394711 2.379126 2.721579 2.393525 1.384104 32 H 5.588308 5.528076 6.321230 7.094947 7.143003 33 H 3.024184 3.481661 3.856731 3.864537 3.446616 34 H 3.197718 3.607167 4.992012 5.876025 5.636133 35 H 2.754835 4.036874 4.995660 5.050967 4.094973 36 H 7.296028 8.320852 9.608712 10.028244 9.201561 37 H 8.305064 9.125151 10.493315 11.128137 10.473815 38 H 10.022298 10.613057 11.997558 12.816600 12.340789 39 H 8.154383 8.206883 9.497366 10.623283 10.590317 40 H 5.915131 6.163007 7.507815 8.508470 8.336606 41 H 2.145044 1.081634 2.146802 3.402997 3.867640 42 H 3.906957 3.403551 2.146327 1.083174 2.163021 43 H 3.409403 3.869073 3.378811 2.163076 1.083478 44 H 2.742277 3.978815 4.912387 4.969815 4.043897 45 H 3.460845 4.470041 5.690249 6.118117 5.426022 46 H 3.332939 3.680937 4.777362 5.484210 5.256111 47 H 4.013312 4.746229 5.673393 5.998678 5.435468 48 H 2.670850 3.206961 3.962269 4.280318 3.887530 31 32 33 34 35 31 C 0.000000 32 H 6.438523 0.000000 33 H 2.993741 4.160156 0.000000 34 H 4.436775 4.954916 4.881553 0.000000 35 H 2.819209 7.126011 4.742472 3.509918 0.000000 36 H 7.837895 8.776816 8.548174 5.263459 5.209461 37 H 9.094634 8.334068 9.211664 5.639012 6.803538 38 H 10.992683 9.055277 10.826116 7.014156 8.929173 39 H 9.440806 7.364091 9.438199 5.011324 8.075724 40 H 7.137213 6.478928 7.539543 2.776469 5.624131 41 H 3.366572 5.174258 4.048037 3.163951 4.519964 42 H 3.386838 7.858917 4.626698 6.928878 6.058951 43 H 2.134955 7.938383 3.984223 6.557990 4.567056 44 H 2.810126 5.157718 2.720068 3.624678 2.574830 45 H 4.109388 4.588827 3.806825 2.528655 3.066617 46 H 4.263129 7.366867 6.151544 2.670779 3.060883 47 H 4.439882 8.572897 6.761816 3.918739 2.516898 48 H 3.085665 7.837818 5.633456 3.762517 2.474311 36 37 38 39 40 36 H 0.000000 37 H 2.338313 0.000000 38 H 4.727907 2.459874 0.000000 39 H 6.287884 4.955398 4.299587 0.000000 40 H 4.742998 4.295715 4.955504 2.474540 0.000000 41 H 8.228339 8.801057 10.084594 7.368997 5.484883 42 H 11.092345 12.211279 13.888347 11.603362 9.530931 43 H 9.706712 11.112833 13.084094 11.548991 9.251779 44 H 5.989351 6.998319 8.949614 8.253638 6.083237 45 H 4.825265 5.435832 7.239732 6.608674 4.564410 46 H 5.824089 6.904126 8.479585 6.379166 4.037878 47 H 5.396492 7.008766 8.906432 7.544927 5.146347 48 H 6.716174 8.127176 9.938912 8.087079 5.699637 41 42 43 44 45 41 H 0.000000 42 H 4.287209 0.000000 43 H 4.950671 2.521041 0.000000 44 H 4.460458 5.966298 4.524346 0.000000 45 H 4.538787 7.172997 6.080502 1.773340 0.000000 46 H 3.519623 6.445508 6.091138 4.761533 4.401869 47 H 4.914176 6.919778 6.016959 4.918877 4.847968 48 H 3.563012 5.182874 4.587238 4.429202 4.751948 46 47 48 46 H 0.000000 47 H 1.776672 0.000000 48 H 1.773584 1.771994 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327551 0.0729457 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5640873419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5216365252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000007 0.000179 -0.000127 Rot= 1.000000 -0.000004 0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3667 3666. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3667 3666. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714740 A.U. after 7 cycles NFock= 7 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 0.000003674 0.000022647 0.000009613 2 9 0.000006220 0.000004843 -0.000001640 3 9 0.000003991 0.000000729 -0.000003915 4 8 -0.000003882 -0.000008726 -0.000007735 5 7 -0.000041672 0.000022708 -0.000002769 6 7 0.000020754 0.000010076 -0.000017563 7 7 0.000004965 -0.000008155 0.000008685 8 7 -0.000014051 0.000011843 0.000004021 9 7 -0.000027389 -0.000030579 -0.000003240 10 6 0.000023057 -0.000000227 0.000023021 11 6 -0.000001621 -0.000021638 0.000003472 12 6 -0.000001992 -0.000022001 -0.000007991 13 6 -0.000011205 0.000025088 -0.000010406 14 6 0.000000635 -0.000012386 -0.000000042 15 6 0.000011175 0.000009694 0.000008080 16 6 0.000023293 -0.000027215 -0.000011682 17 6 -0.000006638 -0.000017654 -0.000012442 18 6 0.000005423 0.000007323 0.000009849 19 6 0.000056718 0.000052164 0.000003905 20 6 0.000006145 -0.000001374 0.000004366 21 6 0.000003171 0.000001226 -0.000019475 22 6 0.000014209 -0.000011427 -0.000010183 23 6 -0.000032340 -0.000022887 0.000003209 24 6 -0.000003267 -0.000005619 0.000009774 25 6 -0.000015589 0.000009761 0.000005657 26 6 -0.000006041 -0.000010804 0.000003659 27 6 0.000004613 0.000001205 -0.000005475 28 6 -0.000010883 0.000000798 0.000013650 29 6 0.000006918 0.000001145 -0.000003343 30 6 0.000002789 0.000000099 -0.000000459 31 6 -0.000010187 -0.000002666 0.000012949 32 1 0.000004879 0.000002846 0.000000008 33 1 -0.000002260 0.000002650 0.000000210 34 1 -0.000001488 0.000005402 0.000001527 35 1 0.000001814 0.000005206 -0.000002499 36 1 0.000001453 -0.000002915 0.000000003 37 1 -0.000002109 0.000000680 -0.000001357 38 1 0.000002722 -0.000003457 -0.000001992 39 1 -0.000003012 -0.000001422 0.000002641 40 1 -0.000002909 0.000001734 -0.000002856 41 1 -0.000000280 0.000001184 -0.000000410 42 1 -0.000000649 0.000001304 0.000001690 43 1 -0.000000001 0.000001417 0.000000272 44 1 -0.000006504 0.000006441 -0.000005027 45 1 0.000008275 0.000001054 0.000003382 46 1 -0.000004248 0.000001117 -0.000002406 47 1 -0.000006820 -0.000003571 0.000000370 48 1 0.000000144 0.000002337 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056718 RMS 0.000012352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000066492 RMS 0.000007251 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= 9.45D-09 DEPred=-7.84D-08 R=-1.21D-01 Trust test=-1.21D-01 RLast= 3.28D-03 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00185 0.00295 0.00315 0.00744 0.00915 Eigenvalues --- 0.01093 0.01112 0.01316 0.01617 0.01647 Eigenvalues --- 0.01796 0.01846 0.01973 0.02098 0.02104 Eigenvalues --- 0.02156 0.02162 0.02190 0.02191 0.02199 Eigenvalues --- 0.02207 0.02215 0.02220 0.02222 0.02242 Eigenvalues --- 0.02246 0.02252 0.02260 0.02274 0.02278 Eigenvalues --- 0.02372 0.02455 0.02501 0.02533 0.02967 Eigenvalues --- 0.03623 0.04424 0.04809 0.05065 0.05405 Eigenvalues --- 0.05535 0.05603 0.05623 0.05882 0.06196 Eigenvalues --- 0.06814 0.07980 0.08149 0.09491 0.12739 Eigenvalues --- 0.15249 0.15707 0.15952 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16028 0.16136 0.16342 0.16998 Eigenvalues --- 0.18581 0.18856 0.20406 0.22017 0.22344 Eigenvalues --- 0.22528 0.22870 0.23319 0.23522 0.23716 Eigenvalues --- 0.24271 0.24500 0.24766 0.24946 0.24982 Eigenvalues --- 0.24995 0.25017 0.25343 0.25700 0.25905 Eigenvalues --- 0.26364 0.27978 0.28912 0.29230 0.30592 Eigenvalues --- 0.31000 0.32872 0.34143 0.34493 0.34584 Eigenvalues --- 0.34600 0.34675 0.34791 0.34958 0.35264 Eigenvalues --- 0.35390 0.35503 0.35530 0.35563 0.35567 Eigenvalues --- 0.35610 0.35786 0.35896 0.36050 0.36476 Eigenvalues --- 0.36986 0.39517 0.40202 0.41987 0.42587 Eigenvalues --- 0.43190 0.43412 0.44770 0.45859 0.46634 Eigenvalues --- 0.46804 0.46934 0.47055 0.47305 0.47580 Eigenvalues --- 0.47831 0.48216 0.49318 0.50236 0.52400 Eigenvalues --- 0.52747 0.53554 0.53959 0.56271 0.60021 Eigenvalues --- 0.64069 0.67002 1.28132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.52849092D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.45164 0.46322 0.04828 0.01647 0.02039 Iteration 1 RMS(Cart)= 0.00052747 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27885 0.00000 0.00002 0.00001 0.00003 3.27888 R2 3.24822 0.00000 0.00001 -0.00001 0.00000 3.24822 R3 2.56254 -0.00001 0.00001 -0.00003 -0.00001 2.56253 R4 2.53649 0.00001 -0.00003 0.00004 0.00001 2.53650 R5 2.64961 0.00000 -0.00004 0.00005 0.00001 2.64962 R6 1.83773 0.00000 -0.00002 0.00002 0.00000 1.83773 R7 2.55471 0.00003 0.00001 0.00003 0.00004 2.55475 R8 2.54333 -0.00001 0.00001 -0.00003 -0.00002 2.54332 R9 2.73139 0.00001 -0.00004 0.00006 0.00001 2.73141 R10 2.49399 0.00000 0.00000 -0.00001 -0.00001 2.49398 R11 2.56900 0.00000 -0.00002 0.00002 0.00000 2.56900 R12 2.49324 0.00002 -0.00002 0.00004 0.00002 2.49326 R13 2.46045 -0.00001 -0.00002 0.00001 -0.00002 2.46044 R14 2.60680 0.00000 0.00000 0.00001 0.00000 2.60680 R15 2.19099 -0.00001 -0.00001 0.00001 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00001 2.04192 R17 2.04203 0.00000 0.00001 -0.00001 0.00000 2.04204 R18 2.93604 0.00000 0.00000 -0.00001 -0.00001 2.93603 R19 2.06133 0.00001 0.00002 -0.00001 0.00001 2.06135 R20 2.06084 0.00000 0.00001 -0.00001 0.00000 2.06084 R21 2.95603 -0.00001 -0.00008 0.00006 -0.00002 2.95601 R22 2.88419 -0.00002 0.00001 -0.00005 -0.00003 2.88416 R23 2.90154 -0.00001 0.00001 -0.00003 -0.00002 2.90153 R24 2.84636 0.00000 0.00001 0.00000 0.00000 2.84636 R25 2.06455 0.00000 0.00002 -0.00002 0.00001 2.06456 R26 2.06324 0.00000 0.00000 -0.00001 -0.00001 2.06324 R27 2.06466 0.00001 0.00001 0.00001 0.00001 2.06468 R28 2.06416 0.00000 0.00000 -0.00001 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 -0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 -0.00002 0.00002 0.00000 2.78695 R32 2.71370 0.00001 0.00002 0.00000 0.00002 2.71372 R33 2.64509 -0.00002 -0.00002 0.00000 -0.00002 2.64507 R34 2.64422 -0.00002 -0.00002 0.00000 -0.00003 2.64419 R35 2.61833 0.00001 -0.00001 0.00003 0.00002 2.61835 R36 2.04967 0.00000 0.00001 -0.00001 0.00000 2.04967 R37 2.64419 -0.00002 -0.00001 -0.00001 -0.00003 2.64416 R38 2.04839 0.00000 0.00001 -0.00001 0.00000 2.04839 R39 2.64308 -0.00001 -0.00001 0.00000 -0.00001 2.64307 R40 2.61951 0.00001 -0.00001 0.00002 0.00001 2.61952 R41 2.04849 0.00000 0.00001 -0.00001 -0.00001 2.04848 R42 2.04768 0.00000 0.00001 0.00000 0.00000 2.04768 R43 2.63337 0.00000 -0.00001 0.00001 0.00000 2.63337 R44 2.63562 0.00000 0.00001 -0.00001 -0.00001 2.63562 R45 2.61837 -0.00001 0.00001 -0.00002 -0.00001 2.61836 R46 2.04399 0.00000 -0.00001 0.00001 0.00000 2.04399 R47 2.61772 0.00000 -0.00001 0.00001 0.00000 2.61772 R48 2.62742 0.00000 0.00001 -0.00001 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61558 0.00000 -0.00001 0.00002 0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 -0.00001 0.00000 1.56240 A2 1.86627 -0.00001 -0.00002 0.00000 -0.00002 1.86624 A3 1.91287 -0.00002 -0.00002 -0.00003 -0.00005 1.91282 A4 2.10780 0.00000 0.00001 -0.00003 -0.00003 2.10777 A5 2.26032 0.00002 0.00001 0.00005 0.00006 2.26038 A6 1.78661 0.00003 0.00002 0.00005 0.00007 1.78668 A7 1.78512 0.00001 0.00003 0.00001 0.00003 1.78515 A8 1.95871 0.00001 0.00001 0.00000 0.00002 1.95872 A9 2.01096 -0.00002 -0.00002 -0.00004 -0.00006 2.01090 A10 2.12203 0.00002 0.00001 0.00004 0.00005 2.12207 A11 2.15018 0.00001 0.00001 0.00001 0.00001 2.15019 A12 1.92919 0.00000 0.00000 0.00001 0.00001 1.92920 A13 2.14409 0.00000 0.00003 -0.00004 -0.00001 2.14408 A14 2.20990 0.00000 -0.00003 0.00003 0.00000 2.20990 A15 1.95480 0.00001 0.00002 0.00000 0.00002 1.95481 A16 1.90517 0.00000 0.00004 -0.00002 0.00002 1.90519 A17 1.85649 -0.00001 -0.00004 -0.00003 -0.00008 1.85642 A18 1.92897 -0.00001 -0.00003 0.00003 0.00000 1.92897 A19 1.91793 0.00000 -0.00001 0.00002 0.00001 1.91794 A20 1.89841 0.00000 0.00002 0.00000 0.00003 1.89843 A21 1.91614 0.00000 0.00002 -0.00001 0.00002 1.91615 A22 1.92934 -0.00001 -0.00001 -0.00004 -0.00005 1.92929 A23 1.86728 0.00000 -0.00003 0.00002 -0.00001 1.86727 A24 1.91640 0.00000 -0.00001 0.00001 0.00000 1.91640 A25 1.90699 0.00000 0.00003 -0.00001 0.00002 1.90701 A26 1.92704 0.00000 -0.00001 0.00002 0.00002 1.92706 A27 1.94247 0.00000 -0.00001 0.00002 0.00001 1.94248 A28 1.92713 0.00000 0.00006 -0.00003 0.00003 1.92716 A29 1.88487 0.00000 -0.00003 0.00000 -0.00003 1.88484 A30 1.91545 0.00000 -0.00007 0.00006 -0.00001 1.91544 A31 1.90343 0.00000 0.00003 -0.00003 0.00000 1.90343 A32 1.88932 0.00000 0.00002 -0.00002 0.00001 1.88933 A33 1.92057 0.00000 -0.00009 0.00011 0.00002 1.92059 A34 1.92757 0.00000 0.00005 -0.00005 0.00000 1.92757 A35 1.92815 0.00000 0.00004 -0.00005 -0.00002 1.92814 A36 1.89977 0.00000 0.00001 -0.00001 0.00000 1.89977 A37 1.89526 0.00000 -0.00002 0.00002 0.00000 1.89526 A38 1.89181 0.00000 0.00001 -0.00002 -0.00001 1.89180 A39 1.98444 0.00000 -0.00001 0.00000 -0.00001 1.98443 A40 2.14253 -0.00001 -0.00002 -0.00006 -0.00008 2.14245 A41 2.15615 0.00001 0.00003 0.00006 0.00009 2.15624 A42 1.92610 0.00000 -0.00001 0.00002 0.00001 1.92611 A43 2.11163 0.00000 0.00002 -0.00001 0.00002 2.11165 A44 2.24519 0.00000 -0.00001 -0.00001 -0.00002 2.24516 A45 1.99302 0.00000 0.00000 -0.00002 -0.00001 1.99301 A46 2.08166 0.00000 -0.00001 0.00001 0.00000 2.08166 A47 2.20845 0.00000 0.00000 0.00000 0.00001 2.20846 A48 2.11411 0.00001 0.00000 0.00001 0.00001 2.11412 A49 2.09037 0.00000 0.00001 -0.00001 0.00000 2.09037 A50 2.07871 0.00000 0.00000 -0.00001 -0.00001 2.07870 A51 2.10673 0.00000 0.00000 0.00000 0.00000 2.10673 A52 2.09898 0.00000 -0.00002 0.00000 -0.00002 2.09896 A53 2.07730 0.00000 0.00002 -0.00001 0.00001 2.07731 A54 2.08900 0.00000 0.00002 -0.00001 0.00001 2.08901 A55 2.10086 0.00000 0.00002 -0.00001 0.00001 2.10087 A56 2.09328 -0.00001 -0.00003 0.00002 -0.00002 2.09326 A57 2.09225 0.00001 0.00002 -0.00001 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0.00006 -0.00007 -3.11958 D47 -1.05687 0.00000 -0.00008 0.00002 -0.00006 -1.05693 D48 -0.03448 0.00000 0.00003 -0.00002 0.00001 -0.03447 D49 -3.14070 0.00000 0.00006 0.00005 0.00010 -3.14060 D50 2.03892 0.00000 0.00006 -0.00002 0.00004 2.03896 D51 -1.06730 0.00000 0.00008 0.00004 0.00013 -1.06717 D52 -2.13486 0.00000 0.00006 0.00000 0.00006 -2.13480 D53 1.04210 0.00001 0.00009 0.00006 0.00015 1.04226 D54 1.00267 0.00000 -0.00024 0.00032 0.00007 1.00274 D55 3.10048 0.00000 -0.00025 0.00034 0.00009 3.10057 D56 -1.08991 0.00000 -0.00018 0.00025 0.00007 -1.08984 D57 -1.13587 0.00000 -0.00026 0.00031 0.00004 -1.13583 D58 0.96195 0.00000 -0.00027 0.00033 0.00006 0.96200 D59 3.05473 0.00000 -0.00020 0.00024 0.00004 3.05477 D60 3.08036 0.00000 -0.00027 0.00031 0.00004 3.08040 D61 -1.10501 0.00000 -0.00028 0.00033 0.00005 -1.10495 D62 0.98778 0.00000 -0.00021 0.00024 0.00003 0.98781 D63 2.36417 0.00000 0.00045 -0.00016 0.00029 2.36447 D64 -0.79090 0.00000 0.00053 -0.00018 0.00035 -0.79055 D65 -1.77140 0.00000 0.00043 -0.00012 0.00031 -1.77109 D66 1.35671 0.00000 0.00051 -0.00014 0.00037 1.35708 D67 0.30426 0.00000 0.00044 -0.00012 0.00032 0.30458 D68 -2.85082 0.00000 0.00052 -0.00015 0.00037 -2.85044 D69 -0.01422 -0.00001 -0.00016 -0.00008 -0.00024 -0.01446 D70 3.13954 -0.00001 -0.00007 -0.00007 -0.00014 3.13940 D71 3.10245 0.00000 -0.00003 -0.00001 -0.00004 3.10242 D72 -0.02697 0.00000 0.00006 0.00000 0.00006 -0.02691 D73 2.83018 0.00000 -0.00015 0.00009 -0.00006 2.83012 D74 -0.31046 0.00000 -0.00018 0.00011 -0.00007 -0.31053 D75 -0.32414 0.00000 -0.00024 0.00008 -0.00016 -0.32430 D76 2.81841 0.00000 -0.00027 0.00010 -0.00017 2.81824 D77 3.12987 0.00000 -0.00005 0.00005 0.00000 3.12988 D78 -0.03200 0.00000 -0.00008 0.00007 -0.00001 -0.03201 D79 -0.01267 0.00000 -0.00002 0.00003 0.00001 -0.01266 D80 3.10865 0.00000 -0.00005 0.00005 0.00000 3.10865 D81 -3.13349 0.00000 0.00005 -0.00004 0.00001 -3.13348 D82 0.00278 0.00000 0.00005 -0.00004 0.00001 0.00279 D83 0.00904 0.00000 0.00002 -0.00003 0.00000 0.00904 D84 -3.13788 0.00000 0.00002 -0.00002 0.00000 -3.13787 D85 0.00729 0.00000 0.00001 -0.00001 0.00000 0.00729 D86 3.13880 0.00000 -0.00001 -0.00001 -0.00002 3.13878 D87 -3.11428 0.00000 0.00004 -0.00002 0.00001 -3.11426 D88 0.01723 0.00000 0.00002 -0.00003 -0.00001 0.01723 D89 3.13990 0.00000 -0.00002 -0.00004 -0.00006 3.13984 D90 0.00183 0.00000 0.00000 -0.00002 -0.00002 0.00181 D91 0.00834 0.00000 0.00000 -0.00004 -0.00003 0.00831 D92 -3.12973 0.00000 0.00002 -0.00002 0.00000 -3.12973 D93 3.13972 0.00000 0.00002 0.00005 0.00006 3.13979 D94 0.00051 0.00000 0.00000 0.00004 0.00004 0.00055 D95 -0.00540 0.00000 0.00000 0.00003 0.00003 -0.00537 D96 3.13857 0.00000 -0.00001 0.00002 0.00000 3.13858 D97 -0.00011 0.00000 -0.00001 0.00000 -0.00002 -0.00013 D98 -3.13635 0.00000 -0.00001 -0.00001 -0.00002 -3.13637 D99 3.13910 0.00000 0.00000 0.00001 0.00001 3.13911 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10726 0.00000 0.00002 0.00005 0.00007 -3.10719 D102 0.02509 0.00000 -0.00004 0.00010 0.00005 0.02515 D103 0.00085 0.00000 0.00000 -0.00001 -0.00002 0.00084 D104 3.13321 0.00000 -0.00007 0.00004 -0.00003 3.13317 D105 -0.02549 0.00000 0.00001 -0.00004 -0.00003 -0.02552 D106 3.10539 0.00000 -0.00005 -0.00002 -0.00007 3.10532 D107 -3.13273 0.00000 0.00003 0.00002 0.00006 -3.13267 D108 -0.00185 0.00000 -0.00002 0.00004 0.00002 -0.00183 D109 3.14050 0.00000 0.00000 -0.00001 -0.00001 3.14049 D110 0.00072 0.00000 0.00003 -0.00003 0.00000 0.00072 D111 0.00822 0.00000 0.00007 -0.00006 0.00001 0.00823 D112 -3.13155 0.00000 0.00010 -0.00008 0.00002 -3.13153 D113 -3.14112 0.00000 -0.00001 0.00003 0.00002 -3.14110 D114 -0.00089 0.00000 0.00001 -0.00001 0.00000 -0.00088 D115 -0.00135 0.00000 -0.00004 0.00005 0.00001 -0.00134 D116 3.13889 0.00000 -0.00002 0.00001 -0.00001 3.13888 D117 0.00037 0.00000 0.00002 -0.00002 0.00000 0.00037 D118 3.14131 0.00000 0.00002 -0.00004 -0.00002 3.14129 D119 -3.13985 0.00000 0.00000 0.00001 0.00001 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13232 0.00000 -0.00004 -0.00001 -0.00005 3.13227 D122 0.00125 0.00000 0.00001 -0.00002 -0.00001 0.00124 D123 -0.00863 0.00000 -0.00004 0.00001 -0.00003 -0.00866 D124 -3.13970 0.00000 0.00001 0.00000 0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002343 0.000006 NO RMS Displacement 0.000527 0.000004 NO Predicted change in Energy=-6.349224D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989309 7.925377 6.668306 2 9 0 -2.028133 10.802339 2.837193 3 9 0 2.391136 9.503406 -0.018385 4 8 0 1.075380 8.397793 4.446976 5 7 0 1.119960 11.156114 5.091746 6 7 0 2.129731 10.893387 5.951401 7 7 0 2.733584 12.507795 4.485909 8 7 0 -0.506199 7.357920 6.483837 9 7 0 3.780965 4.284418 11.992132 10 6 0 3.068791 11.728448 5.548159 11 6 0 1.501540 12.113563 4.226276 12 6 0 -0.106822 10.393124 5.136802 13 6 0 -0.065815 9.168119 4.182022 14 6 0 -1.361309 8.310590 4.364296 15 6 0 -1.360322 7.093041 3.428833 16 6 0 -1.492476 7.854040 5.793661 17 6 0 -2.206012 7.239737 8.036114 18 6 0 -0.887116 7.011640 7.763640 19 6 0 2.993903 4.749264 11.278891 20 6 0 0.112622 6.436672 8.682849 21 6 0 -0.104808 6.412748 10.065362 22 6 0 0.834293 5.857912 10.919795 23 6 0 2.016897 5.323347 10.396793 24 6 0 2.249826 5.351469 9.017961 25 6 0 1.301759 5.905109 8.171688 26 6 0 0.050746 9.656684 2.740808 27 6 0 1.176530 9.341419 1.982441 28 6 0 1.295356 9.821988 0.688319 29 6 0 0.327026 10.619144 0.100303 30 6 0 -0.801684 10.940553 0.845852 31 6 0 -0.918397 10.458273 2.137959 32 1 0 4.028552 11.781938 6.041678 33 1 0 0.857484 12.485511 3.442348 34 1 0 0.938960 7.978423 5.313720 35 1 0 -2.220402 8.942331 4.126695 36 1 0 -2.753949 7.026755 8.941707 37 1 0 -1.005977 6.847046 10.484554 38 1 0 0.661496 5.844626 11.989812 39 1 0 3.168228 4.939066 8.616040 40 1 0 1.476529 5.924308 7.102462 41 1 0 1.956770 8.728714 2.413428 42 1 0 0.456184 10.978265 -0.913410 43 1 0 -1.591029 11.560468 0.437729 44 1 0 -0.943851 11.045921 4.885565 45 1 0 -0.221535 10.056365 6.167692 46 1 0 -0.473752 6.482277 3.610563 47 1 0 -2.250375 6.482043 3.596822 48 1 0 -1.354341 7.413516 2.384615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886532 0.000000 3 F 8.726466 5.419547 0.000000 4 O 4.656090 4.243234 4.784668 0.000000 5 N 5.459789 3.888272 5.519128 2.833029 0.000000 6 N 5.960504 5.195615 6.135040 3.098861 1.351913 7 N 7.649374 5.319849 5.425153 4.432074 2.190403 8 N 2.553796 5.241976 7.434819 2.780562 4.359884 9 N 9.350738 12.650763 13.168977 9.009407 10.095369 10 C 7.240073 5.846849 6.032946 4.034793 2.081783 11 C 6.608491 4.013409 5.061763 3.746635 1.345865 12 C 4.091945 3.024417 5.797184 2.419671 1.445399 13 C 4.033960 2.886162 4.877750 1.402116 2.487124 14 C 2.847321 2.997584 5.891650 2.439650 3.844852 15 C 3.720292 3.815089 5.636187 2.944764 5.042385 16 C 1.735109 4.209525 7.182112 2.950104 4.268630 17 C 1.718882 6.304963 9.546356 4.999053 5.921942 18 C 2.540450 6.319905 8.804303 4.095494 5.323912 19 C 8.194145 11.537887 12.271660 7.979195 9.101656 20 C 3.987054 7.603524 9.503050 4.766080 6.015304 21 C 4.706206 8.672607 10.838074 6.074496 6.981148 22 C 6.080255 9.897944 11.634309 6.957478 7.881541 23 C 6.762712 10.174929 11.228930 6.763061 7.935313 24 C 6.292410 9.285193 9.945556 5.617233 7.098285 25 C 4.975430 7.970438 9.011758 4.487560 6.090332 26 C 5.259715 2.375616 3.621335 2.354929 2.986372 27 C 6.427809 3.624190 2.346233 2.640946 3.600569 28 C 7.597088 4.077294 1.342259 4.025448 4.604436 29 C 7.835377 3.615371 2.349363 4.938422 5.082479 30 C 6.912160 2.342801 3.606438 4.791356 4.665491 31 C 5.588227 1.356032 4.063816 3.681343 3.656055 32 H 8.032192 6.921833 6.678114 4.766208 3.123129 33 H 6.782289 3.395006 4.818891 4.214996 2.134644 34 H 4.155600 4.786577 5.732864 0.972484 3.190572 35 H 2.843448 2.271434 6.225976 3.355783 4.121915 36 H 2.455863 7.214356 10.624921 6.061857 6.846968 37 H 4.433977 8.670137 11.353781 6.571849 7.222883 38 H 6.780584 10.750974 12.671823 7.973978 8.718108 39 H 7.115264 9.735256 9.797467 5.807228 7.434227 40 H 4.912889 7.366842 8.022026 3.651117 5.616219 41 H 6.573663 4.512089 2.588925 2.240910 3.710244 42 H 8.869835 4.502200 2.592358 5.981303 6.044347 43 H 7.347732 2.554065 4.505239 5.760756 5.401189 44 H 4.135198 2.330414 6.127823 3.358904 2.077010 45 H 3.528782 3.861670 6.737904 2.719138 2.041253 46 H 4.214304 4.655871 5.523049 2.601653 5.155442 47 H 3.473220 4.392196 6.613771 3.931094 5.953226 48 H 4.613582 3.484673 4.916365 3.335517 5.240016 6 7 8 9 10 6 N 0.000000 7 N 2.262437 0.000000 8 N 4.441975 6.403837 0.000000 9 N 9.104695 11.183216 7.626762 0.000000 10 C 1.319759 1.359456 5.723422 9.871452 0.000000 11 C 2.204430 1.319379 5.634159 11.260542 2.086136 12 C 2.432284 3.600473 3.344618 9.971294 3.469412 13 C 3.305704 4.368343 2.961268 9.982288 4.271694 14 C 4.623538 5.865106 2.476135 10.041759 5.719184 15 C 5.743383 6.870011 3.183196 10.375514 6.752450 16 C 4.731057 6.420844 1.302007 8.886643 5.989697 17 C 6.041014 8.047111 2.304972 7.760662 7.359483 18 C 5.239612 7.352599 1.379459 6.863589 6.542617 19 C 8.177970 10.315386 6.484469 1.159422 9.030831 20 C 5.602843 7.832132 2.463188 5.388904 6.824083 21 C 6.480275 8.737068 3.725827 4.831300 7.663779 22 C 7.191599 9.445800 4.870797 3.508370 8.265025 23 C 7.127383 9.331050 5.081016 2.595460 8.101916 24 C 6.334908 8.484487 4.247741 3.511221 7.305894 25 C 5.522511 7.696139 2.868486 4.834138 6.626958 26 C 4.019890 4.286237 4.427727 11.329729 4.613244 27 C 4.366903 4.326396 5.198885 11.513047 4.689659 28 C 5.435450 4.868650 6.550211 12.830399 5.513412 29 C 6.128646 5.347155 7.216603 13.909495 6.198949 30 C 5.887449 5.310780 6.686512 13.767511 6.141095 31 C 4.901301 4.801081 5.354321 12.542137 5.398192 32 H 2.098379 2.150402 6.350701 9.575072 1.080539 33 H 3.232463 2.146921 6.115756 12.202601 3.146023 34 H 3.212723 4.941777 1.960275 8.143946 4.319008 35 H 5.104883 6.114209 3.317374 10.935156 6.144800 36 H 6.909639 8.944773 3.347115 7.715608 8.217444 37 H 6.837764 9.056055 4.064051 5.635128 8.049833 38 H 8.006754 10.246947 5.828321 3.487884 9.050377 39 H 6.605506 8.633224 4.888615 3.493137 7.451006 40 H 5.142311 7.195057 2.523718 5.648764 6.216043 41 H 4.151262 4.379506 4.951113 10.715924 4.479011 42 H 7.066371 6.056291 8.291703 14.913577 7.010019 43 H 6.685031 5.998956 7.442693 14.673222 6.917993 44 H 3.256713 3.977478 4.043188 10.887842 4.123854 45 H 2.505162 4.191734 2.731774 9.124663 3.742449 46 H 5.631656 6.881869 3.003915 9.653181 6.620136 47 H 6.647505 7.870198 3.484848 10.568247 7.721788 48 H 6.080314 6.861359 4.186413 11.334328 6.941955 11 12 13 14 15 11 C 0.000000 12 C 2.525035 0.000000 13 C 3.336796 1.553681 0.000000 14 C 4.762096 2.550971 1.564252 0.000000 15 C 5.833680 3.921603 2.559100 1.535422 0.000000 16 C 5.437313 2.966218 2.521814 1.506229 2.487770 17 C 7.212142 4.770372 4.811769 3.916950 4.686550 18 C 6.651936 4.352421 4.260625 3.669833 4.361320 19 C 10.305311 8.899039 8.902455 8.914176 9.277714 20 C 7.349642 5.317529 5.267836 4.932945 5.495914 21 C 8.317125 6.335147 6.496713 6.138628 6.788419 22 C 9.185945 7.409240 7.560771 7.335589 7.902936 23 C 9.189555 7.607912 7.598904 7.531727 7.942915 24 C 8.321424 6.784944 6.581438 6.591911 6.877834 25 C 7.358743 5.597938 5.332441 5.232065 5.567094 26 C 3.216780 2.511565 1.526230 2.538027 3.006120 27 C 3.581230 3.564137 2.532116 3.629940 3.685495 28 C 4.220305 4.699075 3.806086 4.780690 4.691502 29 C 4.542733 5.060202 4.349739 5.134349 5.134166 30 C 4.255357 4.381183 3.848773 4.428242 4.667677 31 C 3.599604 3.107404 2.563120 3.124946 3.631314 32 H 3.129129 4.455213 5.201367 6.626799 7.606095 33 H 1.080600 2.859920 3.522029 4.816948 5.830744 34 H 4.312588 2.637373 1.925017 2.510573 3.102160 35 H 4.890756 2.755420 2.167092 1.092516 2.155603 36 H 8.137573 5.728614 5.870784 4.953824 5.686684 37 H 8.555109 6.479320 6.781828 6.302839 7.068895 38 H 10.013877 8.260925 8.516817 8.265664 8.884630 39 H 8.574456 7.251055 6.928524 7.068324 7.214880 40 H 6.824951 5.132362 4.629267 4.609254 4.786357 41 H 3.866634 3.800716 2.722472 3.871739 3.835306 42 H 5.366381 6.104461 5.432544 6.186595 6.103256 43 H 4.921685 5.064272 4.697801 5.102196 5.381248 44 H 2.748538 1.090817 2.189078 2.815675 4.233294 45 H 3.312122 1.090550 2.180852 2.756638 4.192789 46 H 5.999356 4.214116 2.776099 2.167626 1.091817 47 H 6.796109 4.718359 3.511376 2.173256 1.092581 48 H 5.799846 4.243690 2.823048 2.173460 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.432097 0.000000 18 C 2.226414 1.365927 0.000000 19 C 7.736600 6.614920 5.704177 0.000000 20 C 3.596204 2.537566 1.474791 4.229487 0.000000 21 C 4.717030 3.035921 2.503717 3.720463 1.399710 22 C 5.972908 4.412313 3.775665 2.453970 2.420681 23 C 6.317352 5.203683 4.268152 1.436039 2.793450 24 C 5.537490 4.938023 3.764292 2.455220 2.420250 25 C 4.154647 3.755538 2.486380 3.722102 1.399247 26 C 3.866649 6.242984 5.753667 10.278317 6.758710 27 C 4.884802 7.246076 6.565727 10.526857 7.380036 28 C 6.140794 8.539186 7.919686 11.864983 8.761949 29 C 6.585645 8.989648 8.556575 12.904595 9.549825 30 C 5.872356 8.207804 7.956095 12.711681 9.085121 31 C 4.525014 6.841429 6.597617 11.465405 7.750604 32 H 6.780240 7.967380 7.062909 8.829349 7.133173 33 H 5.701009 7.616156 7.188912 11.217184 8.037794 34 H 2.481470 4.224681 3.204892 7.087562 3.796165 35 H 2.119676 4.264104 4.328116 9.794115 5.699111 36 H 3.490832 1.079674 2.207518 6.609630 2.938101 37 H 4.822364 2.754841 2.728478 4.585924 2.160049 38 H 6.860731 5.079435 4.649800 2.673079 3.404083 39 H 6.179407 5.874679 4.633353 2.675292 3.403530 40 H 3.775159 4.020344 2.684449 4.596271 2.149508 41 H 4.907986 7.152650 6.297683 9.772825 6.925315 42 H 7.651331 10.057726 9.634821 13.924535 10.622255 43 H 6.514087 8.762555 8.651954 13.599445 9.855847 44 H 3.363589 5.099612 4.956003 9.799409 6.064708 45 H 2.570103 3.919508 3.501486 8.039199 4.420391 46 H 2.772265 4.812481 4.207036 8.592510 5.106271 47 H 2.698683 4.503708 4.416030 9.461457 5.608341 48 H 3.440165 5.717953 5.414214 10.252492 6.540180 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407961 1.399230 0.000000 24 C 2.787053 2.424292 1.398650 0.000000 25 C 2.412908 2.787982 2.408518 1.386192 0.000000 26 C 8.012266 9.052096 9.014303 7.922971 6.718170 27 C 8.692097 9.598346 9.362288 8.159057 7.080303 28 C 10.075332 10.982239 10.724405 9.501552 8.446467 29 C 10.825094 11.831655 11.701233 10.534239 9.397845 30 C 10.294951 11.401490 11.433192 10.360161 9.134990 31 C 8.937109 10.067566 10.158334 9.135180 7.878215 32 H 7.880539 8.312243 8.045320 7.305686 6.819784 33 H 9.037077 9.991887 10.050131 9.160820 8.115770 34 H 5.110664 5.994631 5.835153 4.726591 3.549400 35 H 6.792811 8.061700 8.388437 7.536691 6.163789 36 H 2.942373 4.260811 5.270660 5.277326 4.277825 37 H 1.084639 2.134107 3.386315 3.871421 3.400329 38 H 2.147904 1.083961 2.155587 3.405568 3.871907 39 H 3.871051 3.405704 2.155067 1.084011 2.148115 40 H 3.393814 3.871551 3.392015 2.143658 1.083585 41 H 8.256264 9.047637 8.679531 7.423714 6.446654 42 H 11.903449 12.899059 12.741060 11.554658 10.439872 43 H 11.018130 12.176824 12.292346 11.266065 10.008268 44 H 7.000041 8.154089 8.478651 7.726775 6.501486 45 H 5.336797 6.428395 6.730329 6.030564 4.854827 46 H 6.465708 7.451556 7.321159 6.159267 4.928431 47 H 6.815443 7.970612 8.111214 7.135738 5.820645 48 H 7.845810 8.947587 8.940304 7.825812 6.543727 26 27 28 29 30 26 C 0.000000 27 C 1.393522 0.000000 28 C 2.406053 1.385575 0.000000 29 C 2.823992 2.428309 1.385238 0.000000 30 C 2.442502 2.786107 2.381928 1.390372 0.000000 31 C 1.394708 2.379132 2.721584 2.393534 1.384109 32 H 5.588863 5.528794 6.322201 7.096008 7.143929 33 H 3.024110 3.481153 3.856263 3.864450 3.446959 34 H 3.197711 3.607162 4.992002 5.876018 5.636124 35 H 2.754832 4.036861 4.995677 5.051033 4.095069 36 H 7.296162 8.320920 9.608778 10.028365 9.201740 37 H 8.305199 9.125303 10.493457 11.128266 10.473925 38 H 10.022418 10.613213 11.997705 12.816720 12.340875 39 H 8.154322 8.206839 9.497334 10.623253 10.590272 40 H 5.915025 6.162894 7.507728 8.508413 8.336555 41 H 2.145049 1.081634 2.146793 3.402990 3.867634 42 H 3.906951 3.403545 2.146328 1.083173 2.163020 43 H 3.409397 3.869069 3.378805 2.163072 1.083478 44 H 2.742113 3.978627 4.912122 4.969508 4.043587 45 H 3.460840 4.470130 5.690292 6.118076 5.425896 46 H 3.332932 3.680884 4.777335 5.484236 5.256176 47 H 4.013261 4.746149 5.673344 5.998687 5.435517 48 H 2.670758 3.206846 3.962203 4.280319 3.887571 31 32 33 34 35 31 C 0.000000 32 H 6.439209 0.000000 33 H 2.994140 4.160193 0.000000 34 H 4.436765 4.954011 4.880831 0.000000 35 H 2.819286 7.126006 4.742978 3.509945 0.000000 36 H 7.838083 8.776346 8.548884 5.263605 5.209456 37 H 9.094739 8.332993 9.211809 5.639177 6.803485 38 H 10.992761 9.053675 10.825844 7.014291 8.929149 39 H 9.440746 7.361548 9.436920 5.011252 8.075747 40 H 7.137143 6.476875 7.538504 2.776323 5.624140 41 H 3.366578 5.174810 4.047299 3.163948 4.519921 42 H 3.386845 7.860087 4.626603 6.928872 6.059027 43 H 2.134959 7.939332 3.984803 6.557985 4.567190 44 H 2.809860 5.157821 2.720313 3.624615 2.574987 45 H 4.109245 4.588760 3.806906 2.528608 3.066303 46 H 4.263194 7.366646 6.151366 2.671134 3.060890 47 H 4.439916 8.572697 6.761973 3.919024 2.516879 48 H 3.085682 7.837905 5.633480 3.762712 2.474305 36 37 38 39 40 36 H 0.000000 37 H 2.338393 0.000000 38 H 4.727964 2.459901 0.000000 39 H 6.287821 4.955373 4.299544 0.000000 40 H 4.742906 4.295675 4.955483 2.474564 0.000000 41 H 8.228363 8.801228 10.084782 7.368953 5.484740 42 H 11.092462 12.211407 13.888468 11.603342 9.530887 43 H 9.706934 11.112935 13.084163 11.548951 9.251750 44 H 5.990195 6.998792 8.949912 8.253443 6.083075 45 H 4.825642 5.436026 7.239860 6.608453 4.564111 46 H 5.823818 6.904207 8.479811 6.379681 4.038352 47 H 5.396118 7.008752 8.906603 7.545501 5.146882 48 H 6.715946 8.127192 9.939055 8.087471 5.699969 41 42 43 44 45 41 H 0.000000 42 H 4.287201 0.000000 43 H 4.950666 2.521034 0.000000 44 H 4.460327 5.965969 4.524030 0.000000 45 H 4.538961 7.172950 6.080322 1.773362 0.000000 46 H 3.519524 6.445543 6.091240 4.761668 4.401890 47 H 4.914063 6.919803 6.017059 4.919029 4.847819 48 H 3.562868 5.182896 4.587330 4.429179 4.751797 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773581 1.771994 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327578 0.0729491 0.0654663 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5685268026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5260766018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000050 -0.000119 0.000118 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3670 3560. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3648 3577. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714746 A.U. after 7 cycles NFock= 7 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 0.000000066 -0.000000646 0.000001750 2 9 0.000002263 0.000001230 -0.000000989 3 9 0.000001559 0.000000931 -0.000002032 4 8 -0.000000739 -0.000003567 -0.000002840 5 7 -0.000006071 0.000014581 0.000001172 6 7 0.000007380 -0.000004357 0.000003174 7 7 -0.000000317 0.000002858 -0.000000033 8 7 -0.000007995 0.000001314 -0.000003123 9 7 -0.000003598 0.000001301 -0.000004583 10 6 -0.000005667 -0.000004972 0.000001434 11 6 0.000005065 -0.000009676 0.000000502 12 6 0.000001356 -0.000009990 -0.000000896 13 6 -0.000003979 0.000011666 -0.000003732 14 6 0.000003162 -0.000003534 0.000002091 15 6 0.000003430 0.000005386 0.000004537 16 6 0.000011352 -0.000005325 -0.000000939 17 6 -0.000001838 0.000002167 -0.000000666 18 6 0.000000710 -0.000001487 0.000001731 19 6 0.000006322 -0.000008213 0.000005277 20 6 0.000001868 -0.000001027 0.000001066 21 6 0.000001247 -0.000002083 -0.000006887 22 6 0.000004223 -0.000002638 -0.000004965 23 6 -0.000004427 0.000001895 -0.000001490 24 6 -0.000003075 0.000000544 0.000001250 25 6 -0.000003488 0.000000939 0.000001634 26 6 0.000000386 -0.000002492 0.000003196 27 6 0.000003150 -0.000000596 -0.000002857 28 6 -0.000005936 0.000000179 0.000006324 29 6 0.000003520 0.000002291 -0.000001852 30 6 0.000001796 0.000000370 0.000000397 31 6 -0.000005024 0.000000552 0.000005093 32 1 0.000000885 0.000000498 -0.000000136 33 1 0.000000190 0.000002242 -0.000000263 34 1 -0.000000746 0.000002157 -0.000001060 35 1 -0.000001432 0.000002637 -0.000001332 36 1 0.000000547 -0.000000259 0.000000948 37 1 -0.000001110 -0.000000450 0.000000336 38 1 0.000000676 -0.000001745 -0.000000414 39 1 -0.000000611 -0.000001305 -0.000000356 40 1 -0.000000899 -0.000000220 -0.000001673 41 1 -0.000000723 0.000001090 -0.000000048 42 1 -0.000000575 0.000001160 0.000001193 43 1 -0.000000341 0.000001421 0.000000531 44 1 -0.000001651 0.000002726 -0.000000635 45 1 0.000003792 0.000000894 0.000002081 46 1 -0.000001956 0.000001471 -0.000000871 47 1 -0.000002773 -0.000001092 -0.000000132 48 1 0.000000028 0.000001173 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014581 RMS 0.000003510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007932 RMS 0.000001651 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= -6.58D-08 DEPred=-6.35D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.21D-03 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00242 0.00287 0.00327 0.00746 0.00908 Eigenvalues --- 0.01074 0.01102 0.01324 0.01569 0.01625 Eigenvalues --- 0.01796 0.01849 0.01981 0.02098 0.02104 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02202 Eigenvalues --- 0.02206 0.02217 0.02220 0.02228 0.02242 Eigenvalues --- 0.02251 0.02260 0.02272 0.02277 0.02301 Eigenvalues --- 0.02373 0.02451 0.02487 0.02554 0.02966 Eigenvalues --- 0.03673 0.04407 0.04825 0.05081 0.05429 Eigenvalues --- 0.05542 0.05603 0.05626 0.05880 0.06417 Eigenvalues --- 0.06812 0.07943 0.08146 0.09442 0.12698 Eigenvalues --- 0.15426 0.15686 0.15945 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16017 0.16029 0.16083 0.16322 0.17095 Eigenvalues --- 0.18527 0.18976 0.20395 0.22018 0.22334 Eigenvalues --- 0.22433 0.22955 0.23324 0.23485 0.23832 Eigenvalues --- 0.24176 0.24510 0.24740 0.24950 0.24994 Eigenvalues --- 0.24997 0.25021 0.25327 0.25772 0.25904 Eigenvalues --- 0.26396 0.27865 0.28794 0.29229 0.30233 Eigenvalues --- 0.30998 0.32872 0.34449 0.34551 0.34581 Eigenvalues --- 0.34606 0.34665 0.34809 0.34963 0.35271 Eigenvalues --- 0.35411 0.35505 0.35524 0.35563 0.35568 Eigenvalues --- 0.35609 0.35793 0.35903 0.36053 0.36486 Eigenvalues --- 0.37114 0.39602 0.40260 0.41999 0.42588 Eigenvalues --- 0.43149 0.43445 0.44949 0.45860 0.46713 Eigenvalues --- 0.46795 0.46838 0.47065 0.47191 0.47595 Eigenvalues --- 0.47803 0.48222 0.48809 0.50233 0.52349 Eigenvalues --- 0.52697 0.53510 0.53926 0.56159 0.59689 Eigenvalues --- 0.64405 0.67227 1.28419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.58828227D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02929 -0.02862 -0.03094 0.01634 0.01393 Iteration 1 RMS(Cart)= 0.00012433 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 3.27888 0.00000 0.00000 0.00001 0.00002 3.27890 R2 3.24822 0.00000 0.00000 -0.00001 -0.00001 3.24821 R3 2.56253 0.00000 0.00000 -0.00001 -0.00001 2.56252 R4 2.53650 0.00000 0.00000 0.00001 0.00001 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83773 0.00000 0.00000 0.00000 -0.00001 1.83772 R7 2.55475 0.00000 0.00000 0.00001 0.00001 2.55476 R8 2.54332 0.00000 0.00000 -0.00001 -0.00001 2.54331 R9 2.73141 0.00000 0.00000 0.00001 0.00000 2.73141 R10 2.49398 0.00000 0.00000 -0.00001 -0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00001 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46044 -0.00001 0.00000 -0.00001 -0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 -0.00001 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93603 0.00000 0.00000 -0.00001 -0.00001 2.93602 R19 2.06135 0.00000 0.00000 0.00001 0.00001 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 -0.00001 0.00000 -0.00001 2.95600 R22 2.88416 -0.00001 0.00000 -0.00002 -0.00002 2.88413 R23 2.90153 -0.00001 0.00000 -0.00002 -0.00002 2.90150 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00001 2.06456 R26 2.06324 0.00000 0.00000 -0.00001 -0.00001 2.06323 R27 2.06468 0.00000 0.00000 0.00001 0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 -0.00001 -0.00001 2.78694 R32 2.71372 0.00001 0.00000 0.00001 0.00001 2.71373 R33 2.64507 -0.00001 0.00000 -0.00001 -0.00001 2.64506 R34 2.64419 -0.00001 0.00000 -0.00001 -0.00001 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64416 -0.00001 0.00000 -0.00001 -0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64307 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63337 0.00000 0.00000 0.00001 0.00001 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61836 0.00000 0.00000 -0.00001 -0.00001 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00001 0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86624 0.00000 0.00000 -0.00002 -0.00002 1.86622 A3 1.91282 0.00000 -0.00001 0.00001 0.00000 1.91282 A4 2.10777 0.00000 0.00000 -0.00003 -0.00003 2.10774 A5 2.26038 0.00000 0.00001 0.00002 0.00002 2.26040 A6 1.78668 0.00000 0.00001 -0.00001 -0.00001 1.78667 A7 1.78515 0.00000 0.00001 -0.00001 0.00000 1.78515 A8 1.95872 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01090 0.00000 -0.00001 0.00001 0.00001 2.01090 A10 2.12207 0.00000 0.00001 0.00000 0.00001 2.12208 A11 2.15019 0.00000 0.00000 -0.00002 -0.00001 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14408 0.00000 0.00000 0.00000 0.00000 2.14408 A14 2.20990 0.00000 0.00000 0.00000 0.00000 2.20989 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90519 0.00000 0.00000 0.00000 0.00001 1.90520 A17 1.85642 0.00000 -0.00001 -0.00003 -0.00004 1.85637 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91794 0.00000 0.00000 0.00002 0.00002 1.91796 A20 1.89843 0.00000 0.00000 0.00001 0.00001 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2.11998 A78 2.08115 0.00000 0.00000 0.00000 0.00001 2.08116 A79 2.11964 0.00000 0.00000 -0.00001 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08473 0.00000 0.00000 0.00001 0.00001 2.08474 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14740 0.00000 0.00000 -0.00001 -0.00001 2.14739 A84 3.14025 0.00000 -0.00002 0.00002 0.00000 3.14024 A85 3.14361 0.00000 -0.00002 0.00000 -0.00003 3.14358 D1 -0.00051 0.00000 -0.00002 0.00004 0.00002 -0.00049 D2 3.12886 0.00000 -0.00002 0.00009 0.00007 3.12893 D3 0.00836 0.00000 0.00002 -0.00004 -0.00002 0.00834 D4 -3.11071 0.00000 0.00001 -0.00002 -0.00002 -3.11073 D5 1.21926 0.00000 -0.00007 -0.00006 -0.00013 1.21913 D6 -0.89754 0.00000 -0.00007 -0.00006 -0.00013 -0.89766 D7 -2.99644 0.00000 -0.00006 -0.00005 -0.00011 -2.99655 D8 0.00635 0.00000 0.00000 0.00010 0.00010 0.00645 D9 3.08297 0.00000 -0.00002 -0.00004 -0.00006 3.08291 D10 -0.00801 0.00000 0.00000 -0.00012 -0.00012 -0.00813 D11 3.13788 0.00000 -0.00001 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0.00001 0.00085 D104 3.13317 0.00000 -0.00001 0.00001 0.00000 3.13317 D105 -0.02552 0.00000 -0.00001 0.00000 -0.00001 -0.02553 D106 3.10532 0.00000 -0.00001 -0.00002 -0.00003 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00001 -3.13266 D108 -0.00183 0.00000 0.00000 -0.00002 -0.00002 -0.00185 D109 3.14049 0.00000 0.00000 -0.00001 -0.00002 3.14047 D110 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00823 0.00000 0.00001 -0.00001 0.00000 0.00823 D112 -3.13153 0.00000 0.00001 0.00001 0.00002 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00088 0.00000 0.00000 0.00001 0.00001 -0.00087 D115 -0.00134 0.00000 0.00000 -0.00002 -0.00002 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00037 0.00000 0.00000 0.00002 0.00002 0.00039 D118 3.14129 0.00000 0.00000 0.00001 0.00001 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13227 0.00000 0.00000 -0.00002 -0.00002 3.13225 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00866 0.00000 0.00000 -0.00002 -0.00002 -0.00868 D124 -3.13970 0.00000 0.00000 0.00001 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000597 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-3.029033D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989326 7.925289 6.668256 2 9 0 -2.028201 10.802359 2.837189 3 9 0 2.391103 9.503530 -0.018384 4 8 0 1.075317 8.397759 4.446871 5 7 0 1.119953 11.156021 5.091818 6 7 0 2.129657 10.893212 5.951538 7 7 0 2.733762 12.507488 4.486000 8 7 0 -0.506207 7.357878 6.483807 9 7 0 3.781058 4.284664 11.992168 10 6 0 3.068813 11.728173 5.548326 11 6 0 1.501716 12.113324 4.226272 12 6 0 -0.106861 10.393075 5.136810 13 6 0 -0.065874 9.168114 4.181980 14 6 0 -1.361342 8.310552 4.364260 15 6 0 -1.360330 7.093035 3.428772 16 6 0 -1.492480 7.853965 5.793615 17 6 0 -2.206020 7.239726 8.036093 18 6 0 -0.887124 7.011631 7.763621 19 6 0 2.993971 4.749445 11.278915 20 6 0 0.112625 6.436710 8.682841 21 6 0 -0.104816 6.412772 10.065345 22 6 0 0.834308 5.857984 10.919788 23 6 0 2.016940 5.323479 10.396804 24 6 0 2.249875 5.351614 9.017976 25 6 0 1.301787 5.905206 8.171694 26 6 0 0.050678 9.656701 2.740786 27 6 0 1.176470 9.341458 1.982418 28 6 0 1.295309 9.822075 0.688320 29 6 0 0.326996 10.619263 0.100323 30 6 0 -0.801729 10.940633 0.845867 31 6 0 -0.918466 10.458304 2.137957 32 1 0 4.028541 11.781622 6.041916 33 1 0 0.857757 12.485284 3.442268 34 1 0 0.938946 7.978452 5.313650 35 1 0 -2.220453 8.942280 4.126676 36 1 0 -2.753944 7.026773 8.941702 37 1 0 -1.006015 6.847021 10.484530 38 1 0 0.661502 5.844688 11.989803 39 1 0 3.168298 4.939252 8.616064 40 1 0 1.476560 5.924415 7.102467 41 1 0 1.956708 8.728743 2.413393 42 1 0 0.456166 10.978427 -0.913372 43 1 0 -1.591068 11.560562 0.437753 44 1 0 -0.943867 11.045913 4.885583 45 1 0 -0.221573 10.056296 6.167694 46 1 0 -0.473779 6.482253 3.610516 47 1 0 -2.250402 6.482042 3.596705 48 1 0 -1.354302 7.413544 2.384564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886549 0.000000 3 F 8.726455 5.419548 0.000000 4 O 4.656082 4.243230 4.784614 0.000000 5 N 5.459758 3.888355 5.519123 2.833013 0.000000 6 N 5.960389 5.195691 6.135108 3.098862 1.351921 7 N 7.649347 5.319993 5.425003 4.431912 2.190400 8 N 2.553792 5.242016 7.434832 2.780590 4.359808 9 N 9.350737 12.650750 13.168975 9.009445 10.095140 10 C 7.239973 5.846960 6.032959 4.034710 2.081781 11 C 6.608508 4.013539 5.061535 3.746452 1.345861 12 C 4.091931 3.024454 5.797167 2.419679 1.445401 13 C 4.033950 2.886164 4.877735 1.402117 2.487121 14 C 2.847307 2.997624 5.891656 2.439618 3.844849 15 C 3.720286 3.815115 5.636189 2.944691 5.042358 16 C 1.735117 4.209569 7.182104 2.950087 4.268595 17 C 1.718878 6.304964 9.546359 4.999073 5.921843 18 C 2.540442 6.319921 8.804315 4.095529 5.323802 19 C 8.194145 11.537882 12.271665 7.979239 9.101447 20 C 3.987044 7.603530 9.503062 4.766124 6.015153 21 C 4.706200 8.672607 10.838081 6.074548 6.981006 22 C 6.080250 9.897939 11.634313 6.957528 7.881372 23 C 6.762705 10.174923 11.228935 6.763102 7.935112 24 C 6.292393 9.285186 9.945560 5.617258 7.098069 25 C 4.975410 7.970437 9.011766 4.487584 6.090136 26 C 5.259698 2.375618 3.621336 2.354899 2.986413 27 C 6.427789 3.624194 2.346233 2.640896 3.600584 28 C 7.597074 4.077293 1.342262 4.025392 4.604450 29 C 7.835383 3.615371 2.349360 4.938375 5.082510 30 C 6.912170 2.342801 3.606435 4.791319 4.665550 31 C 5.588223 1.356028 4.063822 3.681318 3.656125 32 H 8.032064 6.921947 6.678184 4.766154 3.123130 33 H 6.782374 3.395160 4.818518 4.214786 2.134644 34 H 4.155611 4.786571 5.732819 0.972481 3.190442 35 H 2.843424 2.271482 6.225992 3.355760 4.121949 36 H 2.455869 7.214349 10.624923 6.061877 6.846852 37 H 4.433975 8.670143 11.353795 6.571914 7.222781 38 H 6.780583 10.750969 12.671827 7.974035 8.717949 39 H 7.115244 9.735246 9.797468 5.807238 7.433993 40 H 4.912858 7.366836 8.022031 3.651111 5.616011 41 H 6.573633 4.512093 2.588925 2.240856 3.710229 42 H 8.869845 4.502198 2.592355 5.981254 6.044374 43 H 7.347755 2.554066 4.505233 5.760726 5.401260 44 H 4.135228 2.330454 6.127795 3.358912 2.077020 45 H 3.528768 3.861706 6.737892 2.719173 2.041225 46 H 4.214273 4.655918 5.523096 2.601606 5.155420 47 H 3.473239 4.392194 6.613761 3.931051 5.953212 48 H 4.613589 3.484692 4.916327 3.335392 5.239971 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441810 6.403679 0.000000 9 N 9.104353 11.182764 7.626751 0.000000 10 C 1.319755 1.359459 5.723230 9.870978 0.000000 11 C 2.204433 1.319378 5.634047 11.260216 2.086135 12 C 2.432269 3.600476 3.344592 9.971185 3.469399 13 C 3.305701 4.368273 2.961293 9.982285 4.271659 14 C 4.623490 5.865063 2.476150 10.041764 5.719127 15 C 5.743318 6.869906 3.183222 10.375575 6.752356 16 C 4.730945 6.420767 1.301999 8.886629 5.989578 17 C 6.040814 8.046982 2.304976 7.760672 7.359280 18 C 5.239398 7.352419 1.379460 6.863591 6.542380 19 C 8.177645 10.314972 6.484461 1.159421 9.030388 20 C 5.602575 7.831870 2.463180 5.388910 6.823768 21 C 6.480018 8.736829 3.725823 4.831305 7.663476 22 C 7.191311 9.445499 4.870789 3.508372 8.264667 23 C 7.127063 9.330671 5.081003 2.595465 8.101498 24 C 6.334572 8.484072 4.247717 3.511228 7.305452 25 C 5.522198 7.695779 2.868460 4.834146 6.626566 26 C 4.019956 4.286221 4.427744 11.329722 4.613287 27 C 4.366970 4.326295 5.198894 11.513042 4.689677 28 C 5.435526 4.868569 6.550222 12.830388 5.513455 29 C 6.128732 5.347156 7.216629 13.909481 6.199030 30 C 5.887542 5.310866 6.686541 13.767494 6.141208 31 C 4.901387 4.801169 5.354345 12.542122 5.398293 32 H 2.098380 2.150397 6.350489 9.574504 1.080539 33 H 3.232470 2.146920 6.115689 12.202322 3.146024 34 H 3.212557 4.941511 1.960319 8.143972 4.318774 35 H 5.104871 6.114250 3.317383 10.935149 6.144804 36 H 6.909414 8.944632 3.347118 7.715618 8.217218 37 H 6.837552 9.055892 4.064058 5.635132 8.049594 38 H 8.006480 10.246669 5.828317 3.487881 9.050036 39 H 6.605158 8.632754 4.888585 3.493141 7.450527 40 H 5.141996 7.194672 2.523673 5.648776 6.215644 41 H 4.151303 4.379318 4.951111 10.715924 4.478969 42 H 7.066458 6.056293 8.291731 14.913562 7.010106 43 H 6.685131 5.999094 7.442731 14.673205 6.918131 44 H 3.256705 3.977539 4.043199 10.887743 4.123870 45 H 2.505082 4.191711 2.731740 9.124543 3.742383 46 H 5.631592 6.881733 3.003927 9.653245 6.620026 47 H 6.647449 7.870116 3.484919 10.568386 7.721707 48 H 6.080244 6.861236 4.186425 11.334366 6.941856 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.336700 1.553677 0.000000 14 C 4.762060 2.550972 1.564249 0.000000 15 C 5.833576 3.921586 2.559079 1.535410 0.000000 16 C 5.437271 2.966212 2.521816 1.506228 2.487761 17 C 7.212074 4.770317 4.811766 3.916951 4.686589 18 C 6.651817 4.352369 4.260637 3.669841 4.361360 19 C 10.305015 8.898942 8.902460 8.914185 9.277774 20 C 7.349458 5.317456 5.267844 4.932951 5.495962 21 C 8.316972 6.335083 6.496723 6.138631 6.788459 22 C 9.185742 7.409161 7.560776 7.335592 7.902980 23 C 9.189283 7.607816 7.598906 7.531731 7.942968 24 C 8.321111 6.784834 6.581430 6.591909 6.877886 25 C 7.358468 5.597836 5.332437 5.232064 5.567145 26 C 3.216703 2.511572 1.526218 2.538028 3.006102 27 C 3.581049 3.564131 2.532102 3.629935 3.685471 28 C 4.220134 4.699063 3.806067 4.780694 4.691498 29 C 4.542647 5.060197 4.349724 5.134374 5.134192 30 C 4.255374 4.381194 3.848760 4.428271 4.667702 31 C 3.599643 3.107423 2.563110 3.124965 3.631320 32 H 3.129126 4.455201 5.201348 6.626740 7.606003 33 H 1.080602 2.859948 3.521915 4.816935 5.830646 34 H 4.312339 2.637307 1.925003 2.510568 3.102159 35 H 4.890806 2.755440 2.167087 1.092519 2.155594 36 H 8.137502 5.728547 5.870777 4.953827 5.686734 37 H 8.555025 6.479281 6.781849 6.302847 7.068931 38 H 10.013699 8.260854 8.516826 8.265669 8.884673 39 H 8.574093 7.250935 6.928510 7.068319 7.214932 40 H 6.824641 5.132246 4.629247 4.609242 4.786403 41 H 3.866385 3.800700 2.722460 3.871721 3.835267 42 H 5.366294 6.104453 5.432529 6.186622 6.103289 43 H 4.921762 5.064291 4.697793 5.102235 5.381285 44 H 2.748625 1.090822 2.189077 2.815717 4.233317 45 H 3.312131 1.090550 2.180864 2.756641 4.192776 46 H 5.999225 4.214111 2.776114 2.167619 1.091814 47 H 6.796034 4.718355 3.511366 2.173250 1.092586 48 H 5.799712 4.243651 2.822989 2.173446 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432106 0.000000 18 C 2.226412 1.365926 0.000000 19 C 7.736589 6.614931 5.704181 0.000000 20 C 3.596193 2.537564 1.474787 4.229494 0.000000 21 C 4.717025 3.035914 2.503711 3.720470 1.399704 22 C 5.972900 4.412312 3.775661 2.453972 2.420677 23 C 6.317336 5.203686 4.268149 1.436045 2.793451 24 C 5.537462 4.938022 3.764283 2.455226 2.420245 25 C 4.154618 3.755535 2.486369 3.722109 1.399241 26 C 3.866646 6.242975 5.753672 10.278317 6.758713 27 C 4.884788 7.246068 6.565731 10.526859 7.380041 28 C 6.140787 8.539181 7.919691 11.864980 8.761953 29 C 6.585661 8.989655 8.556590 12.904591 9.549834 30 C 5.872381 8.207807 7.956109 12.711674 9.085127 31 C 4.525031 6.841422 6.597624 11.465398 7.750605 32 H 6.780104 7.967139 7.062637 8.828817 7.132809 33 H 5.701014 7.616157 7.188852 11.216937 8.037667 34 H 2.481471 4.224717 3.204940 7.087596 3.796213 35 H 2.119683 4.264087 4.328110 9.794111 5.699103 36 H 3.490844 1.079675 2.207515 6.609639 2.938095 37 H 4.822372 2.754827 2.728475 4.585931 2.160044 38 H 6.860727 5.079432 4.649796 2.673076 3.404078 39 H 6.179371 5.874678 4.633343 2.675293 3.403524 40 H 3.775110 4.020336 2.684431 4.596282 2.149500 41 H 4.907956 7.152639 6.297682 9.772831 6.925319 42 H 7.651350 10.057736 9.634839 13.924531 10.622266 43 H 6.514126 8.762566 8.651974 13.599438 9.855857 44 H 3.363633 5.099588 4.955981 9.799325 6.064659 45 H 2.570097 3.919440 3.501418 8.039091 4.420301 46 H 2.772231 4.812500 4.207063 8.592571 5.106313 47 H 2.698709 4.503801 4.416127 9.461591 5.608452 48 H 3.440158 5.717991 5.414244 10.252531 6.540212 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407960 1.399224 0.000000 24 C 2.787043 2.424279 1.398648 0.000000 25 C 2.412897 2.787972 2.408519 1.386192 0.000000 26 C 8.012267 9.052093 9.014300 7.922964 6.718166 27 C 8.692101 9.598346 9.362288 8.159052 7.080301 28 C 10.075332 10.982235 10.724401 9.501547 8.446466 29 C 10.825096 11.831651 11.701229 10.534236 9.397850 30 C 10.294950 11.401483 11.433185 10.360154 9.134990 31 C 8.937104 10.067557 10.158326 9.135170 7.878211 32 H 7.880176 8.311813 8.044824 7.305175 6.819340 33 H 9.036986 9.991745 10.049912 9.160555 8.115545 34 H 5.110715 5.994674 5.835187 4.726610 3.549425 35 H 6.792799 8.061687 8.388427 7.536678 6.163778 36 H 2.942355 4.260803 5.270661 5.277327 4.277825 37 H 1.084641 2.134111 3.386315 3.871413 3.400320 38 H 2.147906 1.083961 2.155578 3.405555 3.871897 39 H 3.871040 3.405690 2.155061 1.084010 2.148115 40 H 3.393802 3.871542 3.392019 2.143663 1.083587 41 H 8.256269 9.047640 8.679534 7.423710 6.446651 42 H 11.903451 12.899054 12.741057 11.554657 10.439879 43 H 11.018131 12.176818 12.292340 11.266060 10.008272 44 H 6.999995 8.154025 8.478571 7.726687 6.501411 45 H 5.336720 6.428305 6.730220 6.030439 4.854708 46 H 6.465739 7.451594 7.321212 6.159323 4.928485 47 H 6.815544 7.970723 8.111339 7.135863 5.820765 48 H 7.845837 8.947615 8.940337 7.825841 6.543757 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406050 1.385571 0.000000 29 C 2.823991 2.428307 1.385237 0.000000 30 C 2.442498 2.786105 2.381924 1.390372 0.000000 31 C 1.394707 2.379137 2.721587 2.393540 1.384112 32 H 5.588930 5.528854 6.322291 7.096128 7.144067 33 H 3.023960 3.480860 3.855952 3.864238 3.446903 34 H 3.197682 3.607119 4.991955 5.875980 5.636093 35 H 2.754836 4.036864 4.995690 5.051068 4.095107 36 H 7.296149 8.320911 9.608772 10.028368 9.201738 37 H 8.305208 9.125315 10.493464 11.128274 10.473930 38 H 10.022418 10.613216 11.997701 12.816715 12.340867 39 H 8.154310 8.206830 9.497325 10.623247 10.590262 40 H 5.915012 6.162884 7.507722 8.508415 8.336551 41 H 2.145051 1.081633 2.146788 3.402987 3.867631 42 H 3.906949 3.403543 2.146329 1.083172 2.163019 43 H 3.409395 3.869067 3.378801 2.163069 1.083478 44 H 2.742113 3.978614 4.912098 4.969491 4.043587 45 H 3.460851 4.470129 5.690284 6.118075 5.425908 46 H 3.332958 3.680907 4.777376 5.484300 5.256233 47 H 4.013231 4.746118 5.673323 5.998689 5.435512 48 H 2.670696 3.206771 3.962160 4.280322 3.887581 31 32 33 34 35 31 C 0.000000 32 H 6.439327 0.000000 33 H 2.994134 4.160190 0.000000 34 H 4.436741 4.953793 4.880594 0.000000 35 H 2.819309 7.126003 4.743065 3.509939 0.000000 36 H 7.838070 8.776073 8.548890 5.263639 5.209439 37 H 9.094741 8.332698 9.211792 5.639239 6.803475 38 H 10.992753 9.053259 10.825728 7.014339 8.929137 39 H 9.440733 7.360997 9.436597 5.011256 8.075733 40 H 7.137132 6.476437 7.538235 2.776322 5.624122 41 H 3.366581 5.174818 4.046959 3.163900 4.519913 42 H 3.386850 7.860217 4.626391 6.928833 6.059065 43 H 2.134961 7.939491 3.984842 6.557961 4.567240 44 H 2.809872 5.157830 2.720441 3.624574 2.575050 45 H 4.109264 4.588686 3.806952 2.528563 3.066317 46 H 4.263234 7.366539 6.151234 2.671155 3.060886 47 H 4.439894 8.572614 6.761909 3.919067 2.516850 48 H 3.085666 7.837813 5.633338 3.762665 2.474309 36 37 38 39 40 36 H 0.000000 37 H 2.338352 0.000000 38 H 4.727950 2.459904 0.000000 39 H 6.287825 4.955364 4.299529 0.000000 40 H 4.742905 4.295664 4.955474 2.474571 0.000000 41 H 8.228352 8.801242 10.084789 7.368943 5.484726 42 H 11.092469 12.211415 13.888461 11.603338 9.530893 43 H 9.706940 11.112942 13.084156 11.548943 9.251752 44 H 5.990156 6.998768 8.949853 8.253344 6.082991 45 H 4.825561 5.435979 7.239780 6.608319 4.563978 46 H 5.823848 6.904231 8.479847 6.379741 4.038407 47 H 5.396228 7.008840 8.906710 7.545627 5.146996 48 H 6.715999 8.127220 9.939083 8.087498 5.699991 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950663 2.521029 0.000000 44 H 4.460307 5.965948 4.524039 0.000000 45 H 4.538952 7.172946 6.080342 1.773374 0.000000 46 H 3.519530 6.445614 6.091304 4.761698 4.401880 47 H 4.914028 6.919811 6.017064 4.919060 4.847826 48 H 3.562775 5.182911 4.587362 4.429183 4.751766 46 47 48 46 H 0.000000 47 H 1.776676 0.000000 48 H 1.773578 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327611 0.0729506 0.0654665 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5784993540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5360488141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000077 -0.000019 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1334 709. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2935 914. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000550 0.000002094 0.000000764 2 9 0.000001029 -0.000000053 0.000000849 3 9 0.000000118 0.000000583 -0.000000654 4 8 0.000001777 -0.000000776 0.000003591 5 7 0.000000177 -0.000001646 -0.000003492 6 7 0.000000036 0.000003398 0.000006034 7 7 0.000002672 -0.000002754 -0.000002245 8 7 -0.000001948 0.000000540 -0.000002023 9 7 -0.000001253 -0.000001210 -0.000002348 10 6 -0.000000527 -0.000001855 -0.000001292 11 6 -0.000001309 0.000003152 0.000005803 12 6 0.000002290 -0.000003758 -0.000002427 13 6 -0.000002311 0.000002048 -0.000000339 14 6 0.000001498 0.000000607 0.000000625 15 6 -0.000001858 0.000000772 -0.000000051 16 6 -0.000000552 -0.000000418 0.000000859 17 6 -0.000000447 -0.000000106 -0.000001726 18 6 0.000001114 -0.000000362 0.000001069 19 6 0.000001297 -0.000003137 0.000000473 20 6 0.000000038 -0.000000340 -0.000000590 21 6 0.000000355 -0.000001797 -0.000000619 22 6 -0.000000516 -0.000000796 -0.000001807 23 6 -0.000000044 -0.000001211 -0.000000679 24 6 -0.000001772 -0.000000418 -0.000001305 25 6 0.000001169 -0.000000896 -0.000000553 26 6 -0.000001009 0.000001035 -0.000000555 27 6 0.000001494 -0.000000189 -0.000000829 28 6 -0.000001937 0.000001632 0.000001810 29 6 0.000000622 0.000001054 -0.000000847 30 6 0.000000644 0.000000944 0.000001007 31 6 -0.000000942 0.000002461 0.000001062 32 1 0.000000733 -0.000000737 0.000000060 33 1 0.000000941 0.000001341 0.000000683 34 1 0.000001399 -0.000000834 0.000000020 35 1 -0.000001076 0.000001275 0.000000429 36 1 0.000000010 -0.000000393 -0.000000407 37 1 0.000000217 -0.000000974 0.000000364 38 1 0.000000043 -0.000001495 -0.000000194 39 1 0.000000064 -0.000001378 -0.000001117 40 1 -0.000000111 -0.000000695 -0.000000473 41 1 -0.000000703 0.000001055 -0.000000191 42 1 -0.000000233 0.000001316 0.000000819 43 1 -0.000000283 0.000001523 0.000000896 44 1 -0.000000174 0.000000689 0.000000614 45 1 0.000000662 -0.000000592 0.000000507 46 1 -0.000000283 0.000000674 -0.000000516 47 1 -0.000000288 0.000000481 -0.000000513 48 1 -0.000000273 0.000000148 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006034 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004391 RMS 0.000000861 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.84D-09 DEPred=-3.03D-09 R= 9.37D-01 Trust test= 9.37D-01 RLast= 6.34D-04 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00281 0.00328 0.00633 0.00889 Eigenvalues --- 0.00976 0.01099 0.01323 0.01518 0.01626 Eigenvalues --- 0.01796 0.01859 0.01997 0.02102 0.02104 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02199 Eigenvalues --- 0.02206 0.02217 0.02220 0.02228 0.02243 Eigenvalues --- 0.02251 0.02264 0.02275 0.02277 0.02370 Eigenvalues --- 0.02403 0.02471 0.02505 0.02957 0.03203 Eigenvalues --- 0.03706 0.04464 0.04823 0.05081 0.05467 Eigenvalues --- 0.05576 0.05623 0.05877 0.06018 0.06403 Eigenvalues --- 0.06934 0.08096 0.08156 0.09445 0.12636 Eigenvalues --- 0.15647 0.15701 0.15915 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16009 0.16031 0.16181 0.16618 0.17136 Eigenvalues --- 0.18574 0.19097 0.20380 0.22022 0.22267 Eigenvalues --- 0.22656 0.22957 0.23314 0.23446 0.23883 Eigenvalues --- 0.24062 0.24624 0.24786 0.24922 0.24993 Eigenvalues --- 0.24996 0.25030 0.25288 0.25840 0.25955 Eigenvalues --- 0.26777 0.27971 0.29015 0.29333 0.30253 Eigenvalues --- 0.31011 0.32885 0.34222 0.34531 0.34584 Eigenvalues --- 0.34609 0.34655 0.34799 0.34965 0.35338 Eigenvalues --- 0.35416 0.35504 0.35551 0.35568 0.35577 Eigenvalues --- 0.35605 0.35786 0.35903 0.36064 0.36454 Eigenvalues --- 0.37287 0.39431 0.40213 0.42022 0.42579 Eigenvalues --- 0.43110 0.43446 0.44950 0.45856 0.46692 Eigenvalues --- 0.46786 0.46984 0.47140 0.47195 0.47597 Eigenvalues --- 0.47819 0.48229 0.49156 0.50271 0.52204 Eigenvalues --- 0.52726 0.53461 0.53931 0.56110 0.59566 Eigenvalues --- 0.64154 0.67273 1.28339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.42759033D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.80427 0.30037 -0.04824 -0.06072 0.00432 Iteration 1 RMS(Cart)= 0.00005238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00001 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00000 0.00001 0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 -0.00001 0.00000 2.49326 R13 2.46042 0.00000 0.00000 -0.00001 -0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 -0.00001 -0.00001 2.93601 R19 2.06135 0.00000 0.00000 0.00001 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90150 0.00000 0.00000 -0.00001 0.00000 2.90150 R24 2.84636 0.00000 0.00000 -0.00001 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00001 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71373 0.00000 0.00000 0.00001 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86622 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.11427 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00000 0.00001 0.00000 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00001 -3.10715 D102 0.02516 0.00000 0.00001 0.00000 0.00000 0.02517 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02553 0.00000 -0.00001 0.00000 -0.00001 -0.02554 D106 3.10529 0.00000 0.00000 -0.00001 -0.00001 3.10528 D107 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D108 -0.00185 0.00000 0.00001 -0.00001 0.00000 -0.00185 D109 3.14047 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00001 0.00000 0.00073 D111 0.00823 0.00000 0.00000 0.00001 0.00000 0.00824 D112 -3.13151 0.00000 -0.00001 0.00001 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 -0.00001 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00001 0.00000 -0.00087 D115 -0.00136 0.00000 0.00001 -0.00001 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00039 0.00000 -0.00001 0.00001 0.00000 0.00039 D118 3.14130 0.00000 -0.00001 0.00001 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00868 0.00000 0.00000 -0.00001 0.00000 -0.00868 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.199264D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989285 7.925421 6.668284 2 9 0 -2.028222 10.802312 2.837195 3 9 0 2.391092 9.503587 -0.018407 4 8 0 1.075342 8.397786 4.446878 5 7 0 1.119917 11.156048 5.091826 6 7 0 2.129577 10.893281 5.951616 7 7 0 2.733799 12.507403 4.485954 8 7 0 -0.506202 7.357865 6.483805 9 7 0 3.781029 4.284581 11.992150 10 6 0 3.068786 11.728152 5.548349 11 6 0 1.501730 12.113299 4.226247 12 6 0 -0.106887 10.393081 5.136790 13 6 0 -0.065866 9.168118 4.181970 14 6 0 -1.361318 8.310530 4.364252 15 6 0 -1.360272 7.092997 3.428791 16 6 0 -1.492459 7.853976 5.793615 17 6 0 -2.205997 7.239835 8.036119 18 6 0 -0.887114 7.011671 7.763636 19 6 0 2.993952 4.749385 11.278904 20 6 0 0.112625 6.436724 8.682850 21 6 0 -0.104826 6.412749 10.065350 22 6 0 0.834292 5.857939 10.919785 23 6 0 2.016927 5.323445 10.396799 24 6 0 2.249869 5.351615 9.017973 25 6 0 1.301789 5.905230 8.171699 26 6 0 0.050676 9.656700 2.740776 27 6 0 1.176474 9.341482 1.982402 28 6 0 1.295295 9.822107 0.688307 29 6 0 0.326965 10.619279 0.100316 30 6 0 -0.801763 10.940621 0.845866 31 6 0 -0.918486 10.458286 2.137956 32 1 0 4.028506 11.781597 6.041954 33 1 0 0.857808 12.485238 3.442201 34 1 0 0.938988 7.978495 5.313667 35 1 0 -2.220442 8.942236 4.126647 36 1 0 -2.753917 7.026929 8.941741 37 1 0 -1.006027 6.846984 10.484545 38 1 0 0.661478 5.844615 11.989799 39 1 0 3.168294 4.939260 8.616057 40 1 0 1.476570 5.924466 7.102473 41 1 0 1.956728 8.728785 2.413372 42 1 0 0.456122 10.978447 -0.913379 43 1 0 -1.591118 11.560533 0.437756 44 1 0 -0.943900 11.045904 4.885540 45 1 0 -0.221608 10.056311 6.167676 46 1 0 -0.473723 6.482223 3.610568 47 1 0 -2.250345 6.481998 3.596711 48 1 0 -1.354218 7.413481 2.384575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886449 0.000000 3 F 8.726448 5.419547 0.000000 4 O 4.656067 4.243222 4.784638 0.000000 5 N 5.459644 3.888350 5.519147 2.833011 0.000000 6 N 5.960248 5.195689 6.135211 3.098894 1.351924 7 N 7.649236 5.320018 5.424908 4.431812 2.190401 8 N 2.553792 5.241997 7.434864 2.780610 4.359824 9 N 9.350744 12.650748 13.169033 9.009458 10.095199 10 C 7.239837 5.846967 6.032970 4.034649 2.081779 11 C 6.608410 4.013567 5.061487 3.746402 1.345860 12 C 4.091826 3.024423 5.797168 2.419679 1.445403 13 C 4.033911 2.886148 4.877740 1.402121 2.487123 14 C 2.847305 2.997606 5.891661 2.439621 3.844849 15 C 3.720340 3.815123 5.636209 2.944688 5.042361 16 C 1.735119 4.209530 7.182115 2.950089 4.268570 17 C 1.718877 6.304891 9.546370 4.999068 5.921764 18 C 2.540443 6.319881 8.804344 4.095537 5.323777 19 C 8.194152 11.537877 12.271719 7.979252 9.101498 20 C 3.987046 7.603503 9.503101 4.766135 6.015156 21 C 4.706202 8.672597 10.838129 6.074569 6.981033 22 C 6.080253 9.897933 11.634364 6.957546 7.881411 23 C 6.762710 10.174911 11.228984 6.763114 7.935151 24 C 6.292396 9.285159 9.945601 5.617258 7.098089 25 C 4.975414 7.970402 9.011802 4.487583 6.090138 26 C 5.259659 2.375614 3.621337 2.354907 2.986428 27 C 6.427773 3.624193 2.346234 2.640915 3.600606 28 C 7.597050 4.077290 1.342263 4.025410 4.604468 29 C 7.835342 3.615372 2.349359 4.938391 5.082525 30 C 6.912108 2.342802 3.606433 4.791328 4.665559 31 C 5.588156 1.356025 4.063823 3.681322 3.656132 32 H 8.031922 6.921953 6.678205 4.766091 3.123130 33 H 6.782305 3.395209 4.818403 4.214731 2.134645 34 H 4.155615 4.786563 5.732846 0.972481 3.190421 35 H 2.843405 2.271457 6.225981 3.355766 4.121957 36 H 2.455869 7.214266 10.624933 6.061870 6.846756 37 H 4.433980 8.670147 11.353851 6.571948 7.222817 38 H 6.780585 10.750972 12.671884 7.974059 8.717999 39 H 7.115248 9.735215 9.797505 5.807229 7.434010 40 H 4.912860 7.366787 8.022057 3.651093 5.615991 41 H 6.573638 4.512091 2.588926 2.240881 3.710252 42 H 8.869803 4.502199 2.592354 5.981271 6.044390 43 H 7.347680 2.554069 4.505231 5.760733 5.401267 44 H 4.135117 2.330410 6.127774 3.358913 2.077023 45 H 3.528645 3.861667 6.737902 2.719178 2.041216 46 H 4.214321 4.655936 5.523157 2.601614 5.155429 47 H 3.473336 4.392188 6.613774 3.931058 5.953215 48 H 4.613642 3.484727 4.916321 3.335373 5.239977 6 7 8 9 10 6 N 0.000000 7 N 2.262441 0.000000 8 N 4.441815 6.403652 0.000000 9 N 9.104409 11.182775 7.626748 0.000000 10 C 1.319753 1.359459 5.723201 9.870999 0.000000 11 C 2.204435 1.319378 5.634050 11.260252 2.086133 12 C 2.432265 3.600478 3.344613 9.971240 3.469394 13 C 3.305723 4.368221 2.961311 9.982307 4.271628 14 C 4.623492 5.865027 2.476146 10.041754 5.719095 15 C 5.743331 6.869847 3.183191 10.375514 6.752313 16 C 4.730907 6.420717 1.301996 8.886625 5.989519 17 C 6.040697 8.046895 2.304975 7.760682 7.359165 18 C 5.239345 7.352365 1.379460 6.863594 6.542311 19 C 8.177689 10.314974 6.484459 1.159420 9.030396 20 C 5.602556 7.831834 2.463178 5.388912 6.823723 21 C 6.480010 8.736833 3.725830 4.831307 7.663460 22 C 7.191323 9.445511 4.870792 3.508373 8.264665 23 C 7.127090 9.330661 5.081000 2.595466 8.101490 24 C 6.334594 8.484025 4.247702 3.511231 7.305419 25 C 5.522196 7.695716 2.868443 4.834148 6.626512 26 C 4.020006 4.286175 4.427756 11.329745 4.613280 27 C 4.367052 4.326209 5.198920 11.513080 4.689670 28 C 5.435610 4.868493 6.550243 12.830430 5.513463 29 C 6.128801 5.347119 7.216642 13.909517 6.199051 30 C 5.887587 5.310861 6.686543 13.767516 6.141229 31 C 4.901419 4.801162 5.354344 12.542137 5.398302 32 H 2.098380 2.150394 6.350450 9.574515 1.080539 33 H 3.232474 2.146917 6.115704 12.202361 3.146023 34 H 3.212546 4.941402 1.960353 8.143976 4.318684 35 H 5.104875 6.114247 3.317385 10.935152 6.144794 36 H 6.909272 8.944533 3.347117 7.715633 8.217085 37 H 6.837541 9.055922 4.064079 5.635130 8.049592 38 H 8.006497 10.246704 5.828324 3.487881 9.050051 39 H 6.605191 8.632690 4.888565 3.493143 7.450490 40 H 5.141986 7.194572 2.523642 5.648778 6.215564 41 H 4.151396 4.379200 4.951149 10.715970 4.478946 42 H 7.066531 6.056262 8.291744 14.913602 7.010135 43 H 6.685166 5.999114 7.442727 14.673223 6.918161 44 H 3.256697 3.977577 4.043225 10.887807 4.123884 45 H 2.505049 4.191715 2.731766 9.124608 3.742367 46 H 5.631617 6.881663 3.003880 9.653159 6.619980 47 H 6.647459 7.870066 3.484895 10.568326 7.721669 48 H 6.080265 6.861175 4.186397 11.334297 6.941816 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336677 1.553672 0.000000 14 C 4.762053 2.550966 1.564251 0.000000 15 C 5.833561 3.921580 2.559081 1.535407 0.000000 16 C 5.437246 2.966189 2.521812 1.506226 2.487761 17 C 7.212005 4.770254 4.811746 3.916947 4.686607 18 C 6.651789 4.352356 4.260639 3.669838 4.361350 19 C 10.305043 8.898992 8.902481 8.914176 9.277718 20 C 7.349451 5.317470 5.267855 4.932945 5.495931 21 C 8.316996 6.335121 6.496749 6.138637 6.788432 22 C 9.185775 7.409208 7.560802 7.335592 7.902941 23 C 9.189301 7.607856 7.598923 7.531721 7.942916 24 C 8.321101 6.784855 6.581433 6.591887 6.877826 25 C 7.358443 5.597842 5.332434 5.232041 5.567094 26 C 3.216685 2.511566 1.526215 2.538026 3.006113 27 C 3.581006 3.564132 2.532106 3.629940 3.685486 28 C 4.220095 4.699056 3.806066 4.780694 4.691517 29 C 4.542629 5.060184 4.349722 5.134372 5.134216 30 C 4.255377 4.381173 3.848753 4.428264 4.667724 31 C 3.599649 3.107402 2.563100 3.124956 3.631336 32 H 3.129123 4.455196 5.201317 6.626703 7.605953 33 H 1.080603 2.859963 3.521891 4.816938 5.830636 34 H 4.312281 2.637302 1.925013 2.510587 3.102171 35 H 4.890821 2.755440 2.167090 1.092521 2.155593 36 H 8.137419 5.728473 5.870753 4.953824 5.686760 37 H 8.555069 6.479331 6.781889 6.302870 7.068923 38 H 10.013748 8.260911 8.516860 8.265676 8.884637 39 H 8.574072 7.250950 6.928504 7.068288 7.214861 40 H 6.824586 5.132228 4.629226 4.609204 4.786343 41 H 3.866327 3.800709 2.722469 3.871731 3.835279 42 H 5.366278 6.104439 5.432526 6.186619 6.103314 43 H 4.921781 5.064268 4.697784 5.102225 5.381307 44 H 2.748655 1.090823 2.189072 2.815715 4.233316 45 H 3.312135 1.090551 2.180865 2.756634 4.192765 46 H 5.999208 4.214110 2.776126 2.167618 1.091813 47 H 6.796024 4.718349 3.511369 2.173250 1.092587 48 H 5.799698 4.243647 2.822983 2.173447 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432105 0.000000 18 C 2.226410 1.365927 0.000000 19 C 7.736586 6.614942 5.704185 0.000000 20 C 3.596190 2.537569 1.474787 4.229498 0.000000 21 C 4.717032 3.035913 2.503712 3.720472 1.399702 22 C 5.972902 4.412315 3.775661 2.453974 2.420676 23 C 6.317331 5.203695 4.268150 1.436048 2.793452 24 C 5.537447 4.938031 3.764282 2.455228 2.420244 25 C 4.154602 3.755545 2.486368 3.722112 1.399240 26 C 3.866639 6.242953 5.753672 10.278338 6.758722 27 C 4.884794 7.246069 6.565750 10.526895 7.380067 28 C 6.140788 8.539175 7.919705 11.865019 8.761977 29 C 6.585655 8.989633 8.556593 12.904623 9.549848 30 C 5.872364 8.207766 7.956096 12.711693 9.085126 31 C 4.525010 6.841377 6.597606 11.465410 7.750599 32 H 6.780039 7.967014 7.062556 8.828814 7.132750 33 H 5.701007 7.616116 7.188844 11.216971 8.037675 34 H 2.481489 4.224724 3.204957 7.087600 3.796226 35 H 2.119681 4.264076 4.328109 9.794114 5.699103 36 H 3.490843 1.079675 2.207514 6.609654 2.938100 37 H 4.822393 2.754822 2.728481 4.585931 2.160046 38 H 6.860734 5.079432 4.649797 2.673077 3.404077 39 H 6.179351 5.874689 4.633341 2.675294 3.403524 40 H 3.775083 4.020347 2.684428 4.596285 2.149499 41 H 4.907975 7.152659 6.297717 9.772876 6.925360 42 H 7.651343 10.057714 9.634842 13.924566 10.622281 43 H 6.514102 8.762513 8.651952 13.599452 9.855848 44 H 3.363617 5.099529 4.955975 9.799384 6.064680 45 H 2.570070 3.919364 3.501402 8.039151 4.420319 46 H 2.772223 4.812510 4.207039 8.592489 5.106263 47 H 2.698722 4.503846 4.416131 9.461537 5.608430 48 H 3.440160 5.718010 5.414234 10.252467 6.540180 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407960 1.399222 0.000000 24 C 2.787040 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408519 1.386191 0.000000 26 C 8.012290 9.052117 9.014317 7.922967 6.718164 27 C 8.692137 9.598384 9.362320 8.159073 7.080319 28 C 10.075366 10.982272 10.724435 9.501571 8.446485 29 C 10.825121 11.831680 11.701255 10.534252 9.397859 30 C 10.294962 11.401499 11.433197 10.360154 9.134983 31 C 8.937113 10.067569 10.158332 9.135163 7.878197 32 H 7.880145 8.311797 8.044803 7.305130 6.819273 33 H 9.037029 9.991792 10.049938 9.160548 8.115526 34 H 5.110734 5.994688 5.835193 4.726605 3.549422 35 H 6.792815 8.061700 8.388429 7.536664 6.163761 36 H 2.942346 4.260803 5.270673 5.277344 4.277841 37 H 1.084642 2.134108 3.386313 3.871411 3.400320 38 H 2.147905 1.083961 2.155576 3.405552 3.871894 39 H 3.871038 3.405686 2.155060 1.084010 2.148114 40 H 3.393799 3.871539 3.392019 2.143663 1.083587 41 H 8.256319 9.047689 8.679577 7.423744 6.446684 42 H 11.903476 12.899085 12.741086 11.554675 10.439890 43 H 11.018136 12.176828 12.292346 11.266054 10.008258 44 H 7.000043 8.154082 8.478620 7.726713 6.501422 45 H 5.336764 6.428359 6.730270 6.030470 4.854721 46 H 6.465689 7.451530 7.321136 6.159242 4.928416 47 H 6.815522 7.970687 8.111291 7.135810 5.820724 48 H 7.845812 8.947575 8.940279 7.825772 6.543699 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406048 1.385569 0.000000 29 C 2.823991 2.428308 1.385237 0.000000 30 C 2.442497 2.786106 2.381922 1.390372 0.000000 31 C 1.394707 2.379139 2.721586 2.393542 1.384113 32 H 5.588925 5.528852 6.322307 7.096157 7.144093 33 H 3.023918 3.480770 3.855852 3.864168 3.446879 34 H 3.197692 3.607139 4.991974 5.875997 5.636102 35 H 2.754827 4.036858 4.995674 5.051049 4.095085 36 H 7.296123 8.320909 9.608762 10.028340 9.201690 37 H 8.305244 9.125363 10.493508 11.128310 10.473954 38 H 10.022449 10.613260 11.997744 12.816751 12.340891 39 H 8.154306 8.206844 9.497344 10.623258 10.590258 40 H 5.914993 6.162888 7.507729 8.508412 8.336531 41 H 2.145053 1.081632 2.146787 3.402987 3.867631 42 H 3.906949 3.403544 2.146330 1.083171 2.163018 43 H 3.409395 3.869068 3.378799 2.163069 1.083478 44 H 2.742095 3.978599 4.912071 4.969455 4.043545 45 H 3.460848 4.470138 5.690284 6.118065 5.425887 46 H 3.332992 3.680956 4.777432 5.484359 5.256282 47 H 4.013235 4.746127 5.673332 5.998699 5.435518 48 H 2.670701 3.206764 3.962162 4.280345 3.887615 31 32 33 34 35 31 C 0.000000 32 H 6.439338 0.000000 33 H 2.994129 4.160186 0.000000 34 H 4.436745 4.953696 4.880543 0.000000 35 H 2.819289 7.125989 4.743095 3.509959 0.000000 36 H 7.838017 8.775927 8.548838 5.263644 5.209427 37 H 9.094762 8.332679 9.211861 5.639271 6.803510 38 H 10.992772 9.053259 10.825795 7.014356 8.929158 39 H 9.440721 7.360948 9.436574 5.011242 8.075710 40 H 7.137104 6.476347 7.538182 2.776304 5.624089 41 H 3.366583 5.174798 4.046857 3.163928 4.519913 42 H 3.386851 7.860256 4.626321 6.928850 6.059044 43 H 2.134962 7.939526 3.984847 6.557967 4.567214 44 H 2.809833 5.157844 2.720489 3.624577 2.575053 45 H 4.109241 4.588669 3.806972 2.528564 3.066316 46 H 4.263270 7.366483 6.151220 2.671166 3.060886 47 H 4.439896 8.572568 6.761906 3.919093 2.516843 48 H 3.085696 7.837766 5.633325 3.762661 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338320 0.000000 38 H 4.727942 2.459899 0.000000 39 H 6.287847 4.955362 4.299526 0.000000 40 H 4.742926 4.295664 4.955472 2.474570 0.000000 41 H 8.228371 8.801302 10.084843 7.368969 5.484745 42 H 11.092441 12.211450 13.888498 11.603354 9.530893 43 H 9.706876 11.112958 13.084173 11.548934 9.251725 44 H 5.990083 6.998831 8.949923 8.253363 6.082976 45 H 4.825472 5.436032 7.239844 6.608345 4.563968 46 H 5.823865 6.904198 8.479784 6.379652 4.038334 47 H 5.396285 7.008837 8.906677 7.545563 5.146951 48 H 6.716027 8.127218 9.939049 8.087414 5.699920 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950663 2.521027 0.000000 44 H 4.460303 5.965909 4.523994 0.000000 45 H 4.538973 7.172934 6.080314 1.773378 0.000000 46 H 3.519575 6.445675 6.091349 4.761702 4.401871 47 H 4.914041 6.919821 6.017067 4.919057 4.847819 48 H 3.562754 5.182935 4.587403 4.429186 4.751759 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327641 0.0729504 0.0654666 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5814852910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5390346347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000122 0.000024 -0.000007 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1285 223. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3634 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000720 -0.000000052 -0.000000372 2 9 -0.000000482 0.000000871 0.000000516 3 9 -0.000000602 0.000000732 0.000000202 4 8 0.000000962 0.000001501 0.000001536 5 7 -0.000002252 0.000001166 0.000003298 6 7 0.000001324 -0.000002524 -0.000001757 7 7 0.000000373 0.000000492 0.000002341 8 7 0.000000645 -0.000000409 -0.000000902 9 7 0.000000274 -0.000001834 -0.000001105 10 6 0.000001171 0.000001706 0.000000378 11 6 0.000001418 -0.000003215 -0.000002324 12 6 0.000001175 0.000002176 0.000000227 13 6 -0.000000710 -0.000001173 0.000001751 14 6 0.000000968 0.000002324 0.000000178 15 6 -0.000002663 -0.000000366 -0.000001170 16 6 -0.000003122 0.000001815 0.000001078 17 6 0.000000801 0.000000809 -0.000000119 18 6 0.000000203 -0.000001272 0.000000031 19 6 -0.000001477 -0.000001997 -0.000001716 20 6 -0.000000666 -0.000000277 -0.000001296 21 6 -0.000000042 -0.000001420 0.000000911 22 6 -0.000001485 -0.000000540 -0.000000428 23 6 0.000001628 -0.000001890 -0.000000299 24 6 -0.000000853 -0.000000846 -0.000001689 25 6 0.000001487 -0.000001159 -0.000001140 26 6 0.000000765 0.000000662 -0.000001170 27 6 -0.000000468 0.000000124 0.000000772 28 6 0.000000169 0.000001454 -0.000000580 29 6 -0.000000357 0.000000813 0.000000262 30 6 -0.000000230 0.000001199 0.000001306 31 6 0.000000531 0.000002076 -0.000000879 32 1 0.000000588 -0.000000899 0.000000577 33 1 0.000001034 0.000000617 0.000001010 34 1 0.000000068 -0.000000800 -0.000000773 35 1 -0.000000003 0.000000589 0.000000683 36 1 -0.000000205 -0.000000010 -0.000000420 37 1 0.000000511 -0.000001054 -0.000000011 38 1 -0.000000001 -0.000001459 -0.000000381 39 1 0.000000038 -0.000001261 -0.000001179 40 1 -0.000000077 -0.000000778 -0.000000212 41 1 -0.000000250 0.000000508 0.000000215 42 1 0.000000020 0.000001381 0.000000599 43 1 -0.000000062 0.000001523 0.000001056 44 1 0.000000461 -0.000000317 0.000001578 45 1 -0.000000217 -0.000000961 0.000000107 46 1 0.000000385 0.000000377 -0.000000184 47 1 0.000000362 0.000001158 -0.000000367 48 1 -0.000000419 0.000000442 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002617 RMS 0.000000544 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= -6.25D-10 DEPred=-1.20D-09 R= 5.21D-01 Trust test= 5.21D-01 RLast= 3.76D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00228 0.00283 0.00319 0.00545 0.00857 Eigenvalues --- 0.00939 0.01100 0.01359 0.01500 0.01626 Eigenvalues --- 0.01796 0.01859 0.01992 0.02103 0.02105 Eigenvalues --- 0.02156 0.02163 0.02192 0.02192 0.02205 Eigenvalues --- 0.02213 0.02217 0.02220 0.02231 0.02243 Eigenvalues --- 0.02253 0.02270 0.02276 0.02290 0.02381 Eigenvalues --- 0.02425 0.02476 0.02504 0.02967 0.03635 Eigenvalues --- 0.04409 0.04577 0.04823 0.05093 0.05487 Eigenvalues --- 0.05585 0.05630 0.05878 0.06338 0.06418 Eigenvalues --- 0.06990 0.08125 0.08171 0.09548 0.12730 Eigenvalues --- 0.15628 0.15769 0.15893 0.15978 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16011 0.16034 0.16229 0.16615 0.17139 Eigenvalues --- 0.18755 0.19110 0.20617 0.22026 0.22331 Eigenvalues --- 0.22670 0.22961 0.23252 0.23449 0.23851 Eigenvalues --- 0.24100 0.24596 0.24678 0.24979 0.24992 Eigenvalues --- 0.24997 0.25063 0.25270 0.25906 0.26180 Eigenvalues --- 0.26960 0.27985 0.29087 0.29401 0.30664 Eigenvalues --- 0.31013 0.32955 0.34494 0.34515 0.34585 Eigenvalues --- 0.34656 0.34708 0.34809 0.34977 0.35343 Eigenvalues --- 0.35445 0.35505 0.35550 0.35568 0.35597 Eigenvalues --- 0.35612 0.35809 0.35940 0.36079 0.36496 Eigenvalues --- 0.37276 0.39594 0.40216 0.42045 0.42577 Eigenvalues --- 0.43101 0.43418 0.44763 0.45858 0.46679 Eigenvalues --- 0.46796 0.47034 0.47140 0.47585 0.47705 Eigenvalues --- 0.47837 0.48228 0.49722 0.50163 0.52214 Eigenvalues --- 0.52764 0.53449 0.53943 0.56129 0.59696 Eigenvalues --- 0.64214 0.67213 1.28361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.80621108D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.80192 0.20760 -0.00542 0.00314 -0.00724 Iteration 1 RMS(Cart)= 0.00004470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 0.00000 0.00000 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 -0.00001 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86623 0.00000 0.00000 0.00001 0.00001 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20989 0.00000 0.00000 -0.00001 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90520 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92896 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91797 0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91616 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0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 A85 3.14359 0.00000 -0.00001 0.00000 -0.00001 3.14358 D1 -0.00051 0.00000 0.00001 0.00000 0.00000 -0.00051 D2 3.12893 0.00000 0.00000 -0.00001 -0.00001 3.12893 D3 0.00836 0.00000 -0.00001 0.00000 -0.00001 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21910 0.00000 0.00001 0.00003 0.00003 1.21914 D6 -0.89768 0.00000 0.00000 0.00003 0.00003 -0.89764 D7 -2.99657 0.00000 0.00000 0.00003 0.00003 -2.99654 D8 0.00638 0.00000 0.00001 0.00002 0.00003 0.00641 D9 3.08282 0.00000 0.00002 -0.00001 0.00001 3.08282 D10 -0.00805 0.00000 -0.00002 -0.00002 -0.00004 -0.00809 D11 3.13788 0.00000 0.00000 -0.00001 -0.00001 3.13787 D12 -3.07706 0.00000 -0.00002 0.00002 0.00000 -3.07707 D13 0.06887 0.00000 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0.00000 0.00000 0.00000 -3.11427 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10715 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02517 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 -0.00001 0.00000 -0.02554 D106 3.10528 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13266 0.00000 0.00000 -0.00001 -0.00001 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14048 0.00000 0.00000 0.00001 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00001 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13225 0.00000 0.00000 0.00001 0.00001 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00868 0.00000 0.00000 0.00001 0.00001 -0.00868 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13970 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 0.000045 0.000004 NO Predicted change in Energy=-3.175929D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989269 7.925512 6.668320 2 9 0 -2.028231 10.802290 2.837168 3 9 0 2.391106 9.503564 -0.018397 4 8 0 1.075356 8.397826 4.446910 5 7 0 1.119896 11.156086 5.091816 6 7 0 2.129552 10.893341 5.951619 7 7 0 2.733780 12.507434 4.485929 8 7 0 -0.506206 7.357872 6.483812 9 7 0 3.781016 4.284482 11.992108 10 6 0 3.068756 11.728219 5.548352 11 6 0 1.501723 12.113302 4.226206 12 6 0 -0.106903 10.393109 5.136782 13 6 0 -0.065863 9.168137 4.181978 14 6 0 -1.361311 8.310540 4.364264 15 6 0 -1.360246 7.092986 3.428827 16 6 0 -1.492457 7.854014 5.793633 17 6 0 -2.205981 7.239913 8.036149 18 6 0 -0.887110 7.011699 7.763650 19 6 0 2.993938 4.749301 11.278872 20 6 0 0.112625 6.436722 8.682853 21 6 0 -0.104831 6.412707 10.065352 22 6 0 0.834282 5.857871 10.919776 23 6 0 2.016918 5.323390 10.396780 24 6 0 2.249866 5.351598 9.017956 25 6 0 1.301792 5.905239 8.171692 26 6 0 0.050682 9.656702 2.740778 27 6 0 1.176486 9.341483 1.982413 28 6 0 1.295306 9.822089 0.688311 29 6 0 0.326969 10.619240 0.100302 30 6 0 -0.801763 10.940586 0.845844 31 6 0 -0.918485 10.458271 2.137941 32 1 0 4.028467 11.781687 6.041972 33 1 0 0.857814 12.485215 3.442137 34 1 0 0.938995 7.978521 5.313690 35 1 0 -2.220439 8.942234 4.126642 36 1 0 -2.753898 7.027032 8.941779 37 1 0 -1.006032 6.846930 10.484558 38 1 0 0.661461 5.844517 11.989788 39 1 0 3.168293 4.939253 8.616033 40 1 0 1.476580 5.924503 7.102469 41 1 0 1.956744 8.728802 2.413397 42 1 0 0.456125 10.978391 -0.913399 43 1 0 -1.591124 11.560482 0.437722 44 1 0 -0.943922 11.045920 4.885522 45 1 0 -0.221628 10.056347 6.167670 46 1 0 -0.473686 6.482233 3.610616 47 1 0 -2.250306 6.481974 3.596762 48 1 0 -1.354199 7.413443 2.384603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886428 0.000000 3 F 8.726446 5.419546 0.000000 4 O 4.656062 4.243227 4.784644 0.000000 5 N 5.459597 3.888356 5.519155 2.832999 0.000000 6 N 5.960201 5.195696 6.135224 3.098882 1.351925 7 N 7.649191 5.320026 5.424906 4.431790 2.190403 8 N 2.553793 5.242003 7.434859 2.780614 4.359849 9 N 9.350752 12.650775 13.169012 9.009451 10.095272 10 C 7.239791 5.846977 6.032992 4.034642 2.081782 11 C 6.608367 4.013571 5.061461 3.746367 1.345859 12 C 4.091782 3.024427 5.797172 2.419672 1.445403 13 C 4.033895 2.886149 4.877741 1.402123 2.487120 14 C 2.847309 2.997603 5.891660 2.439630 3.844847 15 C 3.720367 3.815129 5.636212 2.944700 5.042362 16 C 1.735118 4.209522 7.182115 2.950094 4.268561 17 C 1.718878 6.304882 9.546362 4.999057 5.921736 18 C 2.540448 6.319887 8.804337 4.095532 5.323787 19 C 8.194160 11.537904 12.271704 7.979248 9.101571 20 C 3.987052 7.603518 9.503091 4.766130 6.015192 21 C 4.706207 8.672633 10.838132 6.074573 6.981093 22 C 6.080259 9.897970 11.634363 6.957548 7.881482 23 C 6.762718 10.174936 11.228971 6.763110 7.935215 24 C 6.292405 9.285166 9.945574 5.617245 7.098133 25 C 4.975423 7.970403 9.011776 4.487568 6.090165 26 C 5.259649 2.375614 3.621337 2.354912 2.986427 27 C 6.427769 3.624193 2.346234 2.640920 3.600607 28 C 7.597045 4.077288 1.342264 4.025416 4.604473 29 C 7.835335 3.615371 2.349358 4.938397 5.082534 30 C 6.912096 2.342801 3.606433 4.791334 4.665564 31 C 5.588143 1.356025 4.063822 3.681327 3.656134 32 H 8.031875 6.921964 6.678238 4.766089 3.123134 33 H 6.782271 3.395214 4.818352 4.214693 2.134646 34 H 4.155609 4.786572 5.732847 0.972481 3.190434 35 H 2.843404 2.271453 6.225977 3.355773 4.121958 36 H 2.455866 7.214253 10.624925 6.061857 6.846720 37 H 4.433987 8.670199 11.353868 6.571959 7.222885 38 H 6.780589 10.751019 12.671890 7.974065 8.718081 39 H 7.115258 9.735212 9.797466 5.807211 7.434046 40 H 4.912873 7.366770 8.022018 3.651069 5.615996 41 H 6.573636 4.512091 2.588927 2.240885 3.710250 42 H 8.869796 4.502198 2.592353 5.981277 6.044400 43 H 7.347664 2.554067 4.505232 5.760738 5.401273 44 H 4.135065 2.330416 6.127781 3.358909 2.077026 45 H 3.528590 3.861670 6.737906 2.719168 2.041218 46 H 4.214353 4.655935 5.523152 2.601618 5.155420 47 H 3.473375 4.392202 6.613781 3.931065 5.953215 48 H 4.613665 3.484741 4.916333 3.335395 5.239993 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441846 6.403673 0.000000 9 N 9.104497 11.182860 7.626751 0.000000 10 C 1.319753 1.359459 5.723231 9.871095 0.000000 11 C 2.204433 1.319379 5.634064 11.260322 2.086134 12 C 2.432267 3.600480 3.344637 9.971295 3.469397 13 C 3.305723 4.368213 2.961317 9.982319 4.271631 14 C 4.623492 5.865022 2.476139 10.041746 5.719098 15 C 5.743333 6.869844 3.183156 10.375454 6.752321 16 C 4.730900 6.420707 1.301996 8.886628 5.989515 17 C 6.040666 8.046867 2.304972 7.760690 7.359135 18 C 5.239356 7.352374 1.379460 6.863597 6.542322 19 C 8.177776 10.315056 6.484463 1.159420 9.030490 20 C 5.602596 7.831868 2.463179 5.388914 6.823763 21 C 6.480074 8.736897 3.725838 4.831308 7.663525 22 C 7.191402 9.445589 4.870799 3.508375 8.264747 23 C 7.127166 9.330731 5.081003 2.595466 8.101571 24 C 6.334652 8.484069 4.247700 3.511230 7.305479 25 C 5.522234 7.695740 2.868439 4.834147 6.626550 26 C 4.020009 4.286168 4.427759 11.329750 4.613288 27 C 4.367057 4.326199 5.198919 11.513072 4.689681 28 C 5.435620 4.868490 6.550240 12.830420 5.513480 29 C 6.128813 5.347124 7.216641 13.909516 6.199071 30 C 5.887595 5.310866 6.686544 13.767526 6.141243 31 C 4.901423 4.801161 5.354347 12.542152 5.398311 32 H 2.098381 2.150393 6.350483 9.574625 1.080539 33 H 3.232473 2.146915 6.115716 12.202423 3.146022 34 H 3.212562 4.941406 1.960356 8.143971 4.318701 35 H 5.104878 6.114247 3.317385 10.935157 6.144799 36 H 6.909232 8.944496 3.347114 7.715645 8.217043 37 H 6.837607 9.055995 4.064094 5.635129 8.049659 38 H 8.006585 10.246798 5.828333 3.487884 9.050144 39 H 6.605244 8.632724 4.888561 3.493141 7.450546 40 H 5.142001 7.194568 2.523633 5.648775 6.215579 41 H 4.151398 4.379182 4.951147 10.715953 4.478953 42 H 7.066545 6.056271 8.291741 14.913599 7.010157 43 H 6.685175 5.999124 7.442727 14.673238 6.918176 44 H 3.256699 3.977586 4.043244 10.887867 4.123889 45 H 2.505052 4.191720 2.731794 9.124673 3.742370 46 H 5.631609 6.881646 3.003841 9.653082 6.619976 47 H 6.647456 7.870063 3.484844 10.568237 7.721672 48 H 6.080281 6.861187 4.186371 11.334240 6.941840 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336657 1.553670 0.000000 14 C 4.762040 2.550964 1.564252 0.000000 15 C 5.833546 3.921581 2.559085 1.535409 0.000000 16 C 5.437231 2.966179 2.521809 1.506225 2.487760 17 C 7.211980 4.770231 4.811734 3.916944 4.686606 18 C 6.651796 4.352367 4.260639 3.669834 4.361325 19 C 10.305112 8.899048 8.902494 8.914170 9.277661 20 C 7.349480 5.317500 5.267861 4.932940 5.495891 21 C 8.317057 6.335173 6.496769 6.138642 6.788396 22 C 9.185847 7.409266 7.560823 7.335594 7.902897 23 C 9.189360 7.607907 7.598936 7.531716 7.942863 24 C 8.321132 6.784888 6.581433 6.591873 6.877769 25 C 7.358457 5.597864 5.332429 5.232026 5.567043 26 C 3.216660 2.511566 1.526217 2.538027 3.006122 27 C 3.580972 3.564133 2.532107 3.629941 3.685494 28 C 4.220067 4.699058 3.806067 4.780693 4.691523 29 C 4.542615 5.060189 4.349724 5.134370 5.134223 30 C 4.255368 4.381177 3.848755 4.428263 4.667733 31 C 3.599636 3.107403 2.563102 3.124957 3.631347 32 H 3.129123 4.455200 5.201323 6.626709 7.605964 33 H 1.080603 2.859966 3.521867 4.816922 5.830618 34 H 4.312273 2.637316 1.925019 2.510588 3.102159 35 H 4.890816 2.755441 2.167092 1.092521 2.155596 36 H 8.137388 5.728443 5.870738 4.953820 5.686761 37 H 8.555144 6.479393 6.781920 6.302887 7.068901 38 H 10.013837 8.260978 8.516886 8.265682 8.884595 39 H 8.574090 7.250975 6.928497 7.068269 7.214800 40 H 6.824570 5.132230 4.629207 4.609182 4.786291 41 H 3.866286 3.800709 2.722469 3.871733 3.835286 42 H 5.366268 6.104445 5.432528 6.186617 6.103319 43 H 4.921780 5.064271 4.697786 5.102222 5.381314 44 H 2.748669 1.090823 2.189071 2.815711 4.233318 45 H 3.312142 1.090551 2.180860 2.756628 4.192759 46 H 5.999178 4.214104 2.776123 2.167619 1.091813 47 H 6.796012 4.718349 3.511373 2.173252 1.092586 48 H 5.799696 4.243660 2.822999 2.173452 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226411 1.365928 0.000000 19 C 7.736590 6.614949 5.704188 0.000000 20 C 3.596191 2.537573 1.474789 4.229500 0.000000 21 C 4.717039 3.035913 2.503714 3.720473 1.399703 22 C 5.972908 4.412317 3.775663 2.453975 2.420678 23 C 6.317335 5.203702 4.268153 1.436048 2.793454 24 C 5.537447 4.938041 3.764284 2.455228 2.420245 25 C 4.154601 3.755556 2.486371 3.722112 1.399242 26 C 3.866638 6.242944 5.753672 10.278346 6.758725 27 C 4.884795 7.246061 6.565746 10.526890 7.380063 28 C 6.140786 8.539167 7.919701 11.865012 8.761972 29 C 6.585652 8.989625 8.556591 12.904625 9.549847 30 C 5.872359 8.207758 7.956097 12.711705 9.085131 31 C 4.525006 6.841369 6.597609 11.465426 7.750607 32 H 6.780036 7.966982 7.062568 8.828920 7.132792 33 H 5.700994 7.616100 7.188853 11.217032 8.037703 34 H 2.481492 4.224712 3.204950 7.087598 3.796220 35 H 2.119679 4.264076 4.328113 9.794121 5.699108 36 H 3.490838 1.079674 2.207515 6.609666 2.938105 37 H 4.822406 2.754818 2.728485 4.585929 2.160048 38 H 6.860741 5.079431 4.649798 2.673078 3.404078 39 H 6.179349 5.874702 4.633344 2.675294 3.403525 40 H 3.775081 4.020362 2.684433 4.596283 2.149500 41 H 4.907977 7.152651 6.297711 9.772863 6.925351 42 H 7.651339 10.057705 9.634838 13.924566 10.622278 43 H 6.514095 8.762503 8.651953 13.599468 9.855854 44 H 3.363603 5.099503 4.955986 9.799443 6.064711 45 H 2.570055 3.919333 3.501414 8.039215 4.420357 46 H 2.772227 4.812512 4.207012 8.592417 5.106214 47 H 2.698717 4.503842 4.416092 9.461451 5.608370 48 H 3.440161 5.718009 5.414215 10.252414 6.540147 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407960 1.399222 0.000000 24 C 2.787040 2.424275 1.398648 0.000000 25 C 2.412895 2.787969 2.408520 1.386191 0.000000 26 C 8.012308 9.052135 9.014325 7.922960 6.718153 27 C 8.692146 9.598391 9.362316 8.159056 7.080300 28 C 10.075375 10.982278 10.724430 9.501551 8.446464 29 C 10.825138 11.831695 11.701257 10.534237 9.397842 30 C 10.294986 11.401523 11.433207 10.360147 9.134972 31 C 8.937140 10.067595 10.158347 9.135160 7.878190 32 H 7.880209 8.311883 8.044893 7.305200 6.819319 33 H 9.037092 9.991863 10.049991 9.160571 8.115534 34 H 5.110738 5.994690 5.835190 4.726594 3.549408 35 H 6.792833 8.061716 8.388435 7.536660 6.163755 36 H 2.942341 4.260803 5.270684 5.277361 4.277859 37 H 1.084642 2.134106 3.386312 3.871410 3.400321 38 H 2.147905 1.083961 2.155577 3.405552 3.871895 39 H 3.871038 3.405686 2.155061 1.084010 2.148114 40 H 3.393800 3.871539 3.392018 2.143661 1.083586 41 H 8.256320 9.047688 8.679566 7.423721 6.446661 42 H 11.903492 12.899099 12.741086 11.554658 10.439871 43 H 11.018163 12.176856 12.292361 11.266049 10.008248 44 H 7.000099 8.154145 8.478673 7.726746 6.501442 45 H 5.336823 6.428425 6.730330 6.030512 4.854751 46 H 6.465641 7.451471 7.321069 6.159172 4.928353 47 H 6.815462 7.970615 8.111212 7.135730 5.820654 48 H 7.845783 8.947538 8.940232 7.825719 6.543652 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406047 1.385569 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381922 1.390372 0.000000 31 C 1.394707 2.379140 2.721585 2.393542 1.384112 32 H 5.588937 5.528870 6.322332 7.096183 7.144111 33 H 3.023880 3.480717 3.855801 3.864132 3.446855 34 H 3.197698 3.607142 4.991977 5.876001 5.636108 35 H 2.754828 4.036858 4.995671 5.051045 4.095081 36 H 7.296112 8.320900 9.608753 10.028330 9.201679 37 H 8.305275 9.125385 10.493531 11.128342 10.473994 38 H 10.022475 10.613274 11.997759 12.816776 12.340925 39 H 8.154290 8.206816 9.497313 10.623232 10.590240 40 H 5.914968 6.162855 7.507694 8.508379 8.336504 41 H 2.145052 1.081632 2.146788 3.402988 3.867632 42 H 3.906949 3.403545 2.146330 1.083171 2.163018 43 H 3.409395 3.869069 3.378799 2.163070 1.083478 44 H 2.742097 3.978602 4.912076 4.969462 4.043551 45 H 3.460847 4.470137 5.690285 6.118069 5.425889 46 H 3.332992 3.680955 4.777430 5.484358 5.256283 47 H 4.013248 4.746138 5.673343 5.998713 5.435536 48 H 2.670724 3.206784 3.962178 4.280361 3.887634 31 32 33 34 35 31 C 0.000000 32 H 6.439349 0.000000 33 H 2.994105 4.160185 0.000000 34 H 4.436752 4.953717 4.880532 0.000000 35 H 2.819288 7.125996 4.743090 3.509964 0.000000 36 H 7.838006 8.775882 8.548818 5.263631 5.209426 37 H 9.094804 8.332742 9.211942 5.639282 6.803541 38 H 10.992808 9.053355 10.825884 7.014362 8.929180 39 H 9.440709 7.361019 9.436581 5.011226 8.075699 40 H 7.137081 6.476372 7.538159 2.776278 5.624072 41 H 3.366583 5.174814 4.046800 3.163928 4.519914 42 H 3.386850 7.860286 4.626290 6.928854 6.059038 43 H 2.134961 7.939544 3.984838 6.557973 4.567209 44 H 2.809836 5.157847 2.720511 3.624589 2.575052 45 H 4.109242 4.588672 3.806984 2.528574 3.066315 46 H 4.263273 7.366484 6.151184 2.671144 3.060888 47 H 4.439915 8.572573 6.761895 3.919073 2.516852 48 H 3.085720 7.837794 5.633316 3.762660 2.474323 36 37 38 39 40 36 H 0.000000 37 H 2.338299 0.000000 38 H 4.727936 2.459895 0.000000 39 H 6.287867 4.955362 4.299527 0.000000 40 H 4.742949 4.295667 4.955472 2.474568 0.000000 41 H 8.228362 8.801315 10.084847 7.368937 5.484711 42 H 11.092430 12.211482 13.888523 11.603323 9.530858 43 H 9.706863 11.113003 13.084213 11.548918 9.251698 44 H 5.990050 6.998899 8.949997 8.253388 6.082976 45 H 4.825435 5.436099 7.239918 6.608381 4.563978 46 H 5.823871 6.904164 8.479727 6.379576 4.038272 47 H 5.396285 7.008790 8.906605 7.545481 5.146886 48 H 6.716028 8.127204 9.939014 8.087353 5.699870 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521029 0.000000 44 H 4.460304 5.965918 4.523999 0.000000 45 H 4.538970 7.172939 6.080317 1.773378 0.000000 46 H 3.519573 6.445673 6.091350 4.761697 4.401858 47 H 4.914048 6.919834 6.017085 4.919060 4.847809 48 H 3.562772 5.182948 4.587419 4.429201 4.751764 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773574 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327641 0.0729500 0.0654667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5809845369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5385338263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000099 0.000018 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3661 3512. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3661 3512. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000297 -0.000000084 0.000000166 2 9 -0.000000417 0.000001276 0.000000831 3 9 -0.000000821 0.000000957 0.000000493 4 8 -0.000000280 0.000001232 -0.000000101 5 7 0.000000889 -0.000001309 0.000001259 6 7 -0.000000560 -0.000000101 0.000001501 7 7 0.000000050 -0.000000404 0.000001017 8 7 0.000001086 -0.000000166 -0.000000454 9 7 0.000000297 -0.000002250 -0.000000856 10 6 0.000000853 -0.000000304 -0.000000936 11 6 0.000000605 0.000000735 -0.000000274 12 6 0.000001146 0.000002017 0.000000267 13 6 -0.000000173 -0.000001725 0.000001362 14 6 0.000000780 0.000001936 -0.000000014 15 6 -0.000001470 0.000000145 -0.000000787 16 6 -0.000002079 0.000000311 0.000000029 17 6 0.000000569 -0.000000049 0.000000535 18 6 -0.000000515 -0.000000627 -0.000000080 19 6 -0.000001305 -0.000001299 -0.000001963 20 6 -0.000000539 -0.000000338 -0.000001088 21 6 0.000000029 -0.000001195 0.000000446 22 6 -0.000000929 -0.000000839 -0.000000395 23 6 0.000001092 -0.000001947 -0.000000460 24 6 -0.000000426 -0.000001065 -0.000001206 25 6 0.000000408 -0.000000832 -0.000000884 26 6 0.000000678 0.000000319 -0.000000532 27 6 -0.000000852 0.000000433 0.000000790 28 6 0.000000663 0.000000919 -0.000001206 29 6 -0.000000256 0.000001093 0.000000827 30 6 -0.000000254 0.000001251 0.000000951 31 6 0.000000457 0.000000932 -0.000000609 32 1 0.000000473 -0.000001029 0.000000593 33 1 0.000000780 0.000000470 0.000001001 34 1 -0.000000691 -0.000000275 -0.000000949 35 1 0.000000416 0.000000690 0.000000297 36 1 -0.000000263 -0.000000005 -0.000000158 37 1 0.000000312 -0.000000960 -0.000000225 38 1 0.000000056 -0.000001478 -0.000000605 39 1 -0.000000244 -0.000001193 -0.000001103 40 1 -0.000000225 -0.000000682 -0.000000542 41 1 -0.000000131 0.000000319 0.000000137 42 1 0.000000051 0.000001384 0.000000494 43 1 0.000000095 0.000001469 0.000001020 44 1 0.000000620 0.000000143 0.000001531 45 1 0.000000178 -0.000000511 0.000000228 46 1 0.000000032 0.000000508 -0.000000128 47 1 -0.000000021 0.000001152 -0.000000187 48 1 -0.000000462 0.000000977 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002250 RMS 0.000000851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001276 RMS 0.000000315 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= -2.81D-10 DEPred=-3.18D-10 R= 8.83D-01 Trust test= 8.83D-01 RLast= 2.01D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00236 0.00287 0.00296 0.00489 0.00797 Eigenvalues --- 0.00919 0.01102 0.01330 0.01556 0.01627 Eigenvalues --- 0.01796 0.01868 0.02020 0.02098 0.02104 Eigenvalues --- 0.02155 0.02163 0.02192 0.02192 0.02202 Eigenvalues --- 0.02211 0.02217 0.02221 0.02235 0.02243 Eigenvalues --- 0.02251 0.02270 0.02275 0.02297 0.02381 Eigenvalues --- 0.02456 0.02477 0.02545 0.02972 0.03731 Eigenvalues --- 0.04449 0.04823 0.04963 0.05352 0.05485 Eigenvalues --- 0.05551 0.05626 0.05882 0.06337 0.06411 Eigenvalues --- 0.07009 0.08144 0.08259 0.09527 0.12737 Eigenvalues --- 0.15335 0.15707 0.15917 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16014 0.16044 0.16150 0.16784 0.17147 Eigenvalues --- 0.18449 0.19197 0.20441 0.22019 0.22356 Eigenvalues --- 0.22776 0.22961 0.23420 0.23457 0.23905 Eigenvalues --- 0.24184 0.24558 0.24663 0.24970 0.24996 Eigenvalues --- 0.25004 0.25145 0.25247 0.25899 0.26229 Eigenvalues --- 0.27689 0.28352 0.29035 0.29827 0.30312 Eigenvalues --- 0.31098 0.32987 0.34486 0.34545 0.34584 Eigenvalues --- 0.34674 0.34729 0.34840 0.34977 0.35402 Eigenvalues --- 0.35454 0.35505 0.35541 0.35571 0.35598 Eigenvalues --- 0.35611 0.35814 0.35915 0.36092 0.36500 Eigenvalues --- 0.37147 0.39850 0.40285 0.42024 0.42589 Eigenvalues --- 0.43151 0.43427 0.45848 0.46080 0.46676 Eigenvalues --- 0.46802 0.47061 0.47231 0.47346 0.47725 Eigenvalues --- 0.47940 0.48218 0.49260 0.50658 0.52260 Eigenvalues --- 0.52784 0.53459 0.53940 0.56172 0.59698 Eigenvalues --- 0.64448 0.67730 1.28538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.78723453D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.07847 -0.05695 -0.01862 -0.01200 0.00911 Iteration 1 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46041 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90520 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91796 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 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Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.182047D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989275 7.925539 6.668337 2 9 0 -2.028231 10.802306 2.837143 3 9 0 2.391114 9.503511 -0.018381 4 8 0 1.075343 8.397844 4.446926 5 7 0 1.119884 11.156097 5.091831 6 7 0 2.129523 10.893365 5.951659 7 7 0 2.733791 12.507414 4.485937 8 7 0 -0.506219 7.357878 6.483809 9 7 0 3.781040 4.284476 11.992070 10 6 0 3.068744 11.728218 5.548381 11 6 0 1.501735 12.113288 4.226202 12 6 0 -0.106917 10.393125 5.136788 13 6 0 -0.065877 9.168151 4.181986 14 6 0 -1.361323 8.310554 4.364268 15 6 0 -1.360251 7.092995 3.428836 16 6 0 -1.492472 7.854028 5.793638 17 6 0 -2.205979 7.239939 8.036161 18 6 0 -0.887113 7.011708 7.763651 19 6 0 2.993955 4.749295 11.278842 20 6 0 0.112627 6.436726 8.682845 21 6 0 -0.104837 6.412672 10.065343 22 6 0 0.834280 5.857834 10.919759 23 6 0 2.016930 5.323386 10.396758 24 6 0 2.249886 5.351633 9.017936 25 6 0 1.301808 5.905278 8.171680 26 6 0 0.050677 9.656703 2.740780 27 6 0 1.176482 9.341465 1.982425 28 6 0 1.295312 9.822054 0.688317 29 6 0 0.326985 10.619207 0.100294 30 6 0 -0.801748 10.940571 0.845827 31 6 0 -0.918481 10.458271 2.137929 32 1 0 4.028448 11.781689 6.042015 33 1 0 0.857844 12.485191 3.442115 34 1 0 0.938961 7.978513 5.313691 35 1 0 -2.220451 8.942246 4.126642 36 1 0 -2.753893 7.027069 8.941796 37 1 0 -1.006048 6.846867 10.484557 38 1 0 0.661453 5.844451 11.989770 39 1 0 3.168323 4.939315 8.616009 40 1 0 1.476603 5.924569 7.102459 41 1 0 1.956733 8.728783 2.413422 42 1 0 0.456151 10.978346 -0.913409 43 1 0 -1.591102 11.560470 0.437695 44 1 0 -0.943935 11.045939 4.885529 45 1 0 -0.221648 10.056360 6.167674 46 1 0 -0.473678 6.482257 3.610622 47 1 0 -2.250299 6.481970 3.596783 48 1 0 -1.354216 7.413445 2.384610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886455 0.000000 3 F 8.726441 5.419547 0.000000 4 O 4.656056 4.243231 4.784634 0.000000 5 N 5.459584 3.888369 5.519178 2.832992 0.000000 6 N 5.960177 5.195712 6.135266 3.098894 1.351926 7 N 7.649179 5.320034 5.424918 4.431765 2.190403 8 N 2.553792 5.242020 7.434833 2.780604 4.359848 9 N 9.350756 12.650788 13.168947 9.009428 10.095258 10 C 7.239770 5.846989 6.033020 4.034631 2.081782 11 C 6.608361 4.013579 5.061463 3.746339 1.345860 12 C 4.091773 3.024441 5.797183 2.419669 1.445402 13 C 4.033892 2.886157 4.877740 1.402123 2.487121 14 C 2.847314 2.997617 5.891650 2.439629 3.844847 15 C 3.720379 3.815140 5.636189 2.944699 5.042362 16 C 1.735117 4.209542 7.182102 2.950091 4.268558 17 C 1.718878 6.304907 9.546343 4.999043 5.921717 18 C 2.540450 6.319910 8.804310 4.095518 5.323778 19 C 8.194164 11.537919 12.271643 7.979227 9.101558 20 C 3.987054 7.603539 9.503052 4.766111 6.015181 21 C 4.706209 8.672671 10.838106 6.074565 6.981106 22 C 6.080261 9.898003 11.634328 6.957538 7.881492 23 C 6.762722 10.174953 11.228917 6.763089 7.935203 24 C 6.292410 9.285167 9.945504 5.617213 7.098099 25 C 4.975428 7.970403 9.011712 4.487534 6.090128 26 C 5.259652 2.375616 3.621336 2.354909 2.986440 27 C 6.427764 3.624194 2.346234 2.640911 3.600624 28 C 7.597045 4.077289 1.342264 4.025407 4.604495 29 C 7.835344 3.615371 2.349358 4.938390 5.082556 30 C 6.912113 2.342800 3.606434 4.791330 4.665583 31 C 5.588159 1.356025 4.063822 3.681326 3.656149 32 H 8.031849 6.921976 6.678274 4.766083 3.123133 33 H 6.782276 3.395220 4.818336 4.214660 2.134648 34 H 4.155588 4.786578 5.732831 0.972481 3.190453 35 H 2.843413 2.271471 6.225974 3.355772 4.121960 36 H 2.455864 7.214277 10.624906 6.061841 6.846696 37 H 4.433988 8.670254 11.353861 6.571963 7.222918 38 H 6.780590 10.751062 12.671864 7.974059 8.718103 39 H 7.115264 9.735200 9.797378 5.807171 7.433996 40 H 4.912882 7.366757 8.021939 3.651021 5.615938 41 H 6.573622 4.512092 2.588929 2.240872 3.710262 42 H 8.869807 4.502197 2.592353 5.981270 6.044422 43 H 7.347687 2.554064 4.505233 5.760735 5.401291 44 H 4.135060 2.330439 6.127802 3.358908 2.077027 45 H 3.528572 3.861686 6.737911 2.719161 2.041217 46 H 4.214370 4.655935 5.523104 2.601604 5.155405 47 H 3.473388 4.392229 6.613761 3.931057 5.953214 48 H 4.613673 3.484747 4.916323 3.335408 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441845 6.403661 0.000000 9 N 9.104477 11.182821 7.626752 0.000000 10 C 1.319753 1.359458 5.723221 9.871059 0.000000 11 C 2.204434 1.319379 5.634056 11.260295 2.086133 12 C 2.432267 3.600479 3.344642 9.971294 3.469396 13 C 3.305736 4.368204 2.961313 9.982308 4.271631 14 C 4.623498 5.865015 2.476135 10.041741 5.719095 15 C 5.743342 6.869831 3.183142 10.375434 6.752315 16 C 4.730897 6.420699 1.301996 8.886630 5.989507 17 C 6.040634 8.046845 2.304971 7.760694 7.359104 18 C 5.239339 7.352356 1.379460 6.863598 6.542301 19 C 8.177758 10.315021 6.484464 1.159420 9.030457 20 C 5.602578 7.831845 2.463179 5.388915 6.823737 21 C 6.480076 8.736903 3.725844 4.831308 7.663524 22 C 7.191402 9.445588 4.870804 3.508375 8.264741 23 C 7.127149 9.330699 5.081005 2.595465 8.101540 24 C 6.334614 8.484007 4.247698 3.511229 7.305421 25 C 5.522194 7.695679 2.868435 4.834147 6.626492 26 C 4.020034 4.286167 4.427752 11.329730 4.613299 27 C 4.367092 4.326201 5.198899 11.513029 4.689700 28 C 5.435658 4.868500 6.550221 12.830372 5.513505 29 C 6.128847 5.347139 7.216630 13.909480 6.199096 30 C 5.887622 5.310879 6.686543 13.767508 6.141263 31 C 4.901446 4.801169 5.354350 12.542143 5.398325 32 H 2.098380 2.150394 6.350471 9.574580 1.080539 33 H 3.232474 2.146913 6.115710 12.202399 3.146021 34 H 3.212601 4.941410 1.960334 8.143960 4.318720 35 H 5.104882 6.114248 3.317385 10.935158 6.144800 36 H 6.909191 8.944470 3.347114 7.715655 8.217005 37 H 6.837626 9.056028 4.064105 5.635127 8.049681 38 H 8.006595 10.246813 5.828339 3.487886 9.050153 39 H 6.605193 8.632637 4.888557 3.493140 7.450467 40 H 5.141944 7.194481 2.523626 5.648773 6.215499 41 H 4.151432 4.379176 4.951117 10.715898 4.478967 42 H 7.066580 6.056288 8.291729 14.913557 7.010184 43 H 6.685198 5.999139 7.442730 14.673227 6.918194 44 H 3.256694 3.977593 4.043251 10.887869 4.123890 45 H 2.505045 4.191722 2.731798 9.124678 3.742368 46 H 5.631606 6.881610 3.003826 9.653058 6.619953 47 H 6.647457 7.870052 3.484817 10.568201 7.721663 48 H 6.080306 6.861188 4.186361 11.334222 6.941851 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336644 1.553671 0.000000 14 C 4.762032 2.550965 1.564251 0.000000 15 C 5.833532 3.921582 2.559084 1.535410 0.000000 16 C 5.437225 2.966181 2.521808 1.506225 2.487759 17 C 7.211967 4.770221 4.811726 3.916945 4.686608 18 C 6.651786 4.352367 4.260634 3.669833 4.361317 19 C 10.305088 8.899048 8.902484 8.914165 9.277641 20 C 7.349465 5.317501 5.267853 4.932937 5.495877 21 C 8.317071 6.335193 6.496774 6.138646 6.788382 22 C 9.185854 7.409283 7.560825 7.335596 7.902880 23 C 9.189339 7.607908 7.598927 7.531713 7.942846 24 C 8.321083 6.784871 6.581412 6.591864 6.877752 25 C 7.358407 5.597843 5.332406 5.232017 5.567027 26 C 3.216653 2.511575 1.526218 2.538026 3.006117 27 C 3.580967 3.564142 2.532106 3.629932 3.685476 28 C 4.220070 4.699070 3.806067 4.780686 4.691505 29 C 4.542623 5.060203 4.349725 5.134368 5.134212 30 C 4.255377 4.381191 3.848758 4.428266 4.667730 31 C 3.599640 3.107416 2.563107 3.124962 3.631348 32 H 3.129123 4.455198 5.201325 6.626707 7.605960 33 H 1.080602 2.859969 3.521850 4.816915 5.830601 34 H 4.312274 2.637330 1.925018 2.510570 3.102128 35 H 4.890816 2.755444 2.167091 1.092521 2.155599 36 H 8.137371 5.728429 5.870728 4.953821 5.686766 37 H 8.555184 6.479430 6.781938 6.302898 7.068892 38 H 10.013860 8.261005 8.516894 8.265686 8.884579 39 H 8.574019 7.250946 6.928467 7.068256 7.214782 40 H 6.824495 5.132192 4.629172 4.609168 4.786278 41 H 3.866273 3.800712 2.722465 3.871720 3.835264 42 H 5.366278 6.104459 5.432529 6.186615 6.103308 43 H 4.921792 5.064284 4.697788 5.102228 5.381315 44 H 2.748680 1.090823 2.189074 2.815716 4.233325 45 H 3.312147 1.090551 2.180857 2.756623 4.192754 46 H 5.999142 4.214094 2.776110 2.167618 1.091814 47 H 6.796004 4.718351 3.511372 2.173254 1.092585 48 H 5.799693 4.243670 2.823008 2.173454 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736592 6.614953 5.704189 0.000000 20 C 3.596193 2.537575 1.474789 4.229501 0.000000 21 C 4.717044 3.035910 2.503715 3.720472 1.399704 22 C 5.972913 4.412316 3.775664 2.453975 2.420679 23 C 6.317338 5.203706 4.268156 1.436047 2.793456 24 C 5.537447 4.938048 3.764286 2.455228 2.420246 25 C 4.154601 3.755564 2.486373 3.722112 1.399242 26 C 3.866637 6.242940 5.753666 10.278328 6.758714 27 C 4.884785 7.246045 6.565726 10.526851 7.380035 28 C 6.140779 8.539155 7.919682 11.864969 8.761944 29 C 6.585651 8.989624 8.556583 12.904593 9.549831 30 C 5.872366 8.207767 7.956101 12.711690 9.085128 31 C 4.525015 6.841379 6.597616 11.465420 7.750609 32 H 6.780027 7.966944 7.062541 8.828879 7.132760 33 H 5.700993 7.616098 7.188850 11.217012 8.037695 34 H 2.481474 4.224688 3.204928 7.087586 3.796200 35 H 2.119681 4.264083 4.328117 9.794122 5.699111 36 H 3.490837 1.079674 2.207516 6.609674 2.938110 37 H 4.822416 2.754811 2.728488 4.585927 2.160049 38 H 6.860747 5.079427 4.649799 2.673079 3.404079 39 H 6.179348 5.874711 4.633346 2.675293 3.403526 40 H 3.775080 4.020375 2.684437 4.596282 2.149502 41 H 4.907960 7.152624 6.297679 9.772811 6.925310 42 H 7.651338 10.057705 9.634830 13.924529 10.622261 43 H 6.514105 8.762519 8.651963 13.599460 9.855858 44 H 3.363607 5.099498 4.955990 9.799446 6.064715 45 H 2.570050 3.919316 3.501412 8.039221 4.420359 46 H 2.772230 4.812520 4.207005 8.592394 5.106199 47 H 2.698707 4.503839 4.416071 9.461416 5.608341 48 H 3.440161 5.718010 5.414209 10.252398 6.540136 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012312 9.052134 9.014309 7.922930 6.718123 27 C 8.692133 9.598371 9.362281 8.159005 7.080251 28 C 10.075362 10.982258 10.724391 9.501496 8.446413 29 C 10.825138 11.831688 11.701230 10.534193 9.397801 30 C 10.295001 11.401531 11.433197 10.360119 9.134946 31 C 8.937158 10.067609 10.158344 9.135141 7.878171 32 H 7.880201 8.311868 8.044853 7.305136 6.819256 33 H 9.037113 9.991876 10.049975 9.160525 8.115488 34 H 5.110732 5.994685 5.835177 4.726569 3.549375 35 H 6.792845 8.061726 8.388438 7.536655 6.163750 36 H 2.942336 4.260802 5.270693 5.277375 4.277873 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147905 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405686 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392018 2.143660 1.083586 41 H 8.256291 9.047653 8.679517 7.423657 6.446599 42 H 11.903491 12.899089 12.741055 11.554610 10.439828 43 H 11.018186 12.176872 12.292357 11.266028 10.008229 44 H 7.000123 8.154166 8.478677 7.726733 6.501426 45 H 5.336846 6.428446 6.730336 6.030500 4.854733 46 H 6.465625 7.451452 7.321048 6.159152 4.928336 47 H 6.815430 7.970581 8.111179 7.135701 5.820628 48 H 7.845774 8.947526 8.940218 7.825704 6.543639 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385569 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381922 1.390372 0.000000 31 C 1.394708 2.379140 2.721585 2.393541 1.384112 32 H 5.588951 5.528894 6.322363 7.096212 7.144133 33 H 3.023861 3.480695 3.855785 3.864126 3.446854 34 H 3.197692 3.607129 4.991964 5.875992 5.636103 35 H 2.754829 4.036854 4.995670 5.051049 4.095090 36 H 7.296107 8.320884 9.608741 10.028331 9.201689 37 H 8.305295 9.125387 10.493536 11.128362 10.474028 38 H 10.022481 10.613261 11.997748 12.816778 12.340943 39 H 8.154248 8.206752 9.497241 10.623171 10.590196 40 H 5.914924 6.162791 7.507627 8.508323 8.336462 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146330 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742112 3.978619 4.912098 4.969488 4.043577 45 H 3.460851 4.470140 5.690292 6.118080 5.425901 46 H 3.332969 3.680914 4.777388 5.484325 5.256262 47 H 4.013248 4.746124 5.673332 5.998713 5.435548 48 H 2.670728 3.206781 3.962172 4.280356 3.887633 31 32 33 34 35 31 C 0.000000 32 H 6.439366 0.000000 33 H 2.994100 4.160184 0.000000 34 H 4.436751 4.953739 4.880525 0.000000 35 H 2.819297 7.125996 4.743093 3.509950 0.000000 36 H 7.838016 8.775835 8.548815 5.263607 5.209431 37 H 9.094840 8.332755 9.211992 5.639285 6.803563 38 H 10.992830 9.053356 10.825915 7.014362 8.929193 39 H 9.440676 7.360933 9.436511 5.011196 8.075689 40 H 7.137047 6.476288 7.538087 2.776227 5.624061 41 H 3.366583 5.174836 4.046772 3.163910 4.519906 42 H 3.386850 7.860317 4.626286 6.928844 6.059044 43 H 2.134960 7.939564 3.984844 6.557969 4.567220 44 H 2.809860 5.157846 2.720533 3.624599 2.575059 45 H 4.109253 4.588667 3.806994 2.528586 3.066313 46 H 4.263258 7.366464 6.151144 2.671100 3.060888 47 H 4.439929 8.572563 6.761889 3.919030 2.516863 48 H 3.085723 7.837808 5.633306 3.762643 2.474322 36 37 38 39 40 36 H 0.000000 37 H 2.338278 0.000000 38 H 4.727930 2.459892 0.000000 39 H 6.287885 4.955361 4.299528 0.000000 40 H 4.742969 4.295669 4.955472 2.474566 0.000000 41 H 8.228335 8.801301 10.084819 7.368860 5.484634 42 H 11.092432 12.211502 13.888523 11.603257 9.530799 43 H 9.706881 11.113045 13.084239 11.548880 9.251663 44 H 5.990039 6.998941 8.950028 8.253363 6.082944 45 H 4.825413 5.436138 7.239948 6.608357 4.563943 46 H 5.823883 6.904153 8.479708 6.379556 4.038259 47 H 5.396286 7.008761 8.906569 7.545454 5.146868 48 H 6.716031 8.127200 9.939003 8.087337 5.699858 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460314 5.965945 4.524024 0.000000 45 H 4.538966 7.172950 6.080330 1.773376 0.000000 46 H 3.519527 6.445639 6.091334 4.761694 4.401846 47 H 4.914024 6.919834 6.017104 4.919072 4.847800 48 H 3.562770 5.182941 4.587418 4.429215 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773574 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5816421859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5391914303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000043 0.000000 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2265 855. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3247 383. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000541 0.000000241 0.000000211 2 9 0.000000118 0.000000916 0.000001229 3 9 -0.000000809 0.000000995 0.000000448 4 8 -0.000000284 0.000000769 -0.000000118 5 7 0.000001025 -0.000000903 0.000001196 6 7 -0.000000047 -0.000000974 -0.000000155 7 7 0.000000505 -0.000000978 0.000000156 8 7 0.000000494 -0.000000504 0.000000074 9 7 0.000000033 -0.000002309 -0.000000982 10 6 0.000000201 0.000000476 0.000000936 11 6 0.000000703 0.000001007 0.000000232 12 6 0.000000372 0.000001331 0.000000453 13 6 0.000000934 -0.000000958 0.000000234 14 6 -0.000000002 0.000001015 -0.000000008 15 6 -0.000000493 0.000000336 -0.000000593 16 6 -0.000001092 0.000000290 -0.000000090 17 6 0.000000318 -0.000000510 0.000000395 18 6 -0.000000370 0.000000028 -0.000000279 19 6 -0.000000663 -0.000001250 -0.000001590 20 6 -0.000000184 -0.000000605 -0.000000713 21 6 0.000000119 -0.000000982 -0.000000069 22 6 -0.000000400 -0.000001104 -0.000000521 23 6 0.000000314 -0.000001717 -0.000000822 24 6 -0.000000127 -0.000001179 -0.000000889 25 6 -0.000000364 -0.000000688 -0.000000610 26 6 -0.000000240 0.000001013 -0.000000038 27 6 -0.000000567 0.000000782 0.000000413 28 6 0.000000733 0.000000701 -0.000000892 29 6 -0.000000308 0.000001222 0.000000912 30 6 -0.000000108 0.000001242 0.000000588 31 6 0.000000454 0.000000666 0.000000242 32 1 0.000000546 -0.000000937 0.000000504 33 1 0.000000472 0.000000215 0.000000918 34 1 -0.000000350 -0.000000262 0.000000025 35 1 0.000000116 0.000000855 0.000000210 36 1 -0.000000178 -0.000000155 -0.000000070 37 1 0.000000130 -0.000000889 -0.000000306 38 1 0.000000068 -0.000001501 -0.000000696 39 1 -0.000000418 -0.000001183 -0.000001074 40 1 -0.000000285 -0.000000605 -0.000000718 41 1 -0.000000214 0.000000389 -0.000000182 42 1 -0.000000025 0.000001399 0.000000407 43 1 0.000000157 0.000001428 0.000000862 44 1 0.000000325 0.000000347 0.000000938 45 1 0.000000376 -0.000000261 0.000000250 46 1 -0.000000541 0.000000644 -0.000000277 47 1 -0.000000478 0.000000995 -0.000000135 48 1 -0.000000509 0.000001153 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000988 RMS 0.000000215 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.81D-10 DEPred=-1.18D-10 R= 3.22D+00 Trust test= 3.22D+00 RLast= 1.59D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00198 0.00274 0.00297 0.00420 0.00764 Eigenvalues --- 0.00914 0.01111 0.01322 0.01569 0.01626 Eigenvalues --- 0.01796 0.01857 0.01971 0.02096 0.02104 Eigenvalues --- 0.02155 0.02163 0.02191 0.02193 0.02202 Eigenvalues --- 0.02215 0.02218 0.02221 0.02234 0.02243 Eigenvalues --- 0.02252 0.02270 0.02274 0.02303 0.02403 Eigenvalues --- 0.02470 0.02489 0.02751 0.02973 0.03942 Eigenvalues --- 0.04457 0.04830 0.05075 0.05425 0.05556 Eigenvalues --- 0.05625 0.05647 0.05882 0.06385 0.06552 Eigenvalues --- 0.07279 0.08147 0.08328 0.09510 0.12648 Eigenvalues --- 0.15262 0.15695 0.15907 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16024 0.16090 0.16258 0.16796 0.17167 Eigenvalues --- 0.18717 0.19180 0.20280 0.22014 0.22332 Eigenvalues --- 0.22851 0.22965 0.23440 0.23481 0.23798 Eigenvalues --- 0.24201 0.24659 0.24840 0.24972 0.24997 Eigenvalues --- 0.25035 0.25215 0.25436 0.25903 0.26479 Eigenvalues --- 0.27989 0.28828 0.29420 0.30047 0.30258 Eigenvalues --- 0.31106 0.33013 0.34416 0.34552 0.34592 Eigenvalues --- 0.34639 0.34736 0.34844 0.35053 0.35400 Eigenvalues --- 0.35488 0.35505 0.35552 0.35576 0.35608 Eigenvalues --- 0.35669 0.35871 0.35924 0.36113 0.36519 Eigenvalues --- 0.37670 0.39538 0.40264 0.42081 0.42589 Eigenvalues --- 0.43138 0.43865 0.45749 0.45875 0.46735 Eigenvalues --- 0.46802 0.47060 0.47252 0.47571 0.47771 Eigenvalues --- 0.47970 0.48314 0.49151 0.51049 0.52386 Eigenvalues --- 0.52839 0.53595 0.54027 0.56426 0.59625 Eigenvalues --- 0.64574 0.67857 1.28622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.52955626D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.94871 0.20596 -0.13263 -0.04128 0.01925 Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.759766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989266 7.925566 6.668348 2 9 0 -2.028223 10.802302 2.837152 3 9 0 2.391109 9.503501 -0.018388 4 8 0 1.075354 8.397852 4.446938 5 7 0 1.119880 11.156112 5.091823 6 7 0 2.129517 10.893405 5.951661 7 7 0 2.733782 12.507426 4.485906 8 7 0 -0.506219 7.357873 6.483811 9 7 0 3.781026 4.284439 11.992065 10 6 0 3.068731 11.728263 5.548375 11 6 0 1.501729 12.113287 4.226174 12 6 0 -0.106914 10.393132 5.136788 13 6 0 -0.065868 9.168154 4.181991 14 6 0 -1.361313 8.310557 4.364272 15 6 0 -1.360241 7.092996 3.428842 16 6 0 -1.492468 7.854033 5.793643 17 6 0 -2.205974 7.239960 8.036172 18 6 0 -0.887112 7.011712 7.763657 19 6 0 2.993944 4.749265 11.278838 20 6 0 0.112625 6.436722 8.682848 21 6 0 -0.104843 6.412655 10.065346 22 6 0 0.834272 5.857809 10.919760 23 6 0 2.016924 5.323366 10.396757 24 6 0 2.249883 5.351625 9.017936 25 6 0 1.301807 5.905277 8.171682 26 6 0 0.050685 9.656701 2.740782 27 6 0 1.176486 9.341460 1.982424 28 6 0 1.295310 9.822045 0.688313 29 6 0 0.326981 10.619197 0.100293 30 6 0 -0.801750 10.940563 0.845829 31 6 0 -0.918477 10.458266 2.137932 32 1 0 4.028430 11.781751 6.042015 33 1 0 0.857840 12.485168 3.442075 34 1 0 0.938962 7.978510 5.313695 35 1 0 -2.220439 8.942251 4.126642 36 1 0 -2.753888 7.027101 8.941808 37 1 0 -1.006055 6.846845 10.484561 38 1 0 0.661441 5.844417 11.989770 39 1 0 3.168321 4.939310 8.616007 40 1 0 1.476606 5.924576 7.102462 41 1 0 1.956739 8.728781 2.413420 42 1 0 0.456143 10.978334 -0.913412 43 1 0 -1.591106 11.560460 0.437699 44 1 0 -0.943938 11.045938 4.885534 45 1 0 -0.221636 10.056366 6.167676 46 1 0 -0.473664 6.482263 3.610626 47 1 0 -2.250285 6.481968 3.596794 48 1 0 -1.354211 7.413445 2.384615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886439 0.000000 3 F 8.726440 5.419547 0.000000 4 O 4.656055 4.243228 4.784642 0.000000 5 N 5.459573 3.888352 5.519184 2.832994 0.000000 6 N 5.960171 5.195698 6.135287 3.098910 1.351926 7 N 7.649167 5.320012 5.424910 4.431760 2.190402 8 N 2.553792 5.242015 7.434838 2.780608 4.359868 9 N 9.350755 12.650785 13.168958 9.009427 10.095293 10 C 7.239762 5.846971 6.033041 4.034644 2.081781 11 C 6.608347 4.013556 5.061451 3.746330 1.345860 12 C 4.091761 3.024430 5.797189 2.419668 1.445401 13 C 4.033888 2.886152 4.877743 1.402122 2.487121 14 C 2.847317 2.997609 5.891646 2.439631 3.844845 15 C 3.720390 3.815134 5.636182 2.944705 5.042362 16 C 1.735117 4.209533 7.182104 2.950095 4.268564 17 C 1.718878 6.304894 9.546346 4.999042 5.921718 18 C 2.540449 6.319902 8.804315 4.095519 5.323792 19 C 8.194163 11.537916 12.271654 7.979226 9.101591 20 C 3.987053 7.603532 9.503059 4.766111 6.015203 21 C 4.706208 8.672669 10.838118 6.074569 6.981136 22 C 6.080260 9.898002 11.634341 6.957540 7.881525 23 C 6.762722 10.174949 11.228926 6.763089 7.935234 24 C 6.292410 9.285159 9.945510 5.617210 7.098122 25 C 4.975429 7.970394 9.011716 4.487530 6.090147 26 C 5.259648 2.375615 3.621336 2.354912 2.986437 27 C 6.427762 3.624193 2.346234 2.640919 3.600628 28 C 7.597042 4.077289 1.342263 4.025415 4.604498 29 C 7.835336 3.615372 2.349359 4.938396 5.082553 30 C 6.912102 2.342801 3.606434 4.791334 4.665575 31 C 5.588149 1.356026 4.063822 3.681328 3.656140 32 H 8.031844 6.921960 6.678303 4.766100 3.123132 33 H 6.782259 3.395193 4.818304 4.214643 2.134649 34 H 4.155582 4.786571 5.732839 0.972481 3.190472 35 H 2.843416 2.271458 6.225965 3.355772 4.121951 36 H 2.455863 7.214261 10.624908 6.061841 6.846693 37 H 4.433987 8.670256 11.353875 6.571969 7.222950 38 H 6.780588 10.751063 12.671879 7.974063 8.718139 39 H 7.115264 9.735190 9.797381 5.807165 7.434017 40 H 4.912884 7.366743 8.021939 3.651014 5.615949 41 H 6.573624 4.512091 2.588929 2.240882 3.710271 42 H 8.869799 4.502199 2.592353 5.981276 6.044419 43 H 7.347673 2.554064 4.505234 5.760737 5.401278 44 H 4.135034 2.330430 6.127814 3.358908 2.077027 45 H 3.528563 3.861679 6.737914 2.719153 2.041217 46 H 4.214385 4.655927 5.523092 2.601606 5.155404 47 H 3.473401 4.392227 6.613753 3.931059 5.953213 48 H 4.613680 3.484743 4.916317 3.335419 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441877 6.403680 0.000000 9 N 9.104527 11.182874 7.626751 0.000000 10 C 1.319753 1.359458 5.723252 9.871121 0.000000 11 C 2.204435 1.319378 5.634070 11.260334 2.086133 12 C 2.432265 3.600477 3.344654 9.971311 3.469394 13 C 3.305743 4.368196 2.961318 9.982311 4.271635 14 C 4.623506 5.865007 2.476134 10.041738 5.719100 15 C 5.743356 6.869821 3.183136 10.375424 6.752326 16 C 4.730912 6.420702 1.301996 8.886630 5.989519 17 C 6.040640 8.046848 2.304972 7.760694 7.359110 18 C 5.239363 7.352373 1.379460 6.863598 6.542325 19 C 8.177806 10.315070 6.484463 1.159420 9.030515 20 C 5.602612 7.831873 2.463179 5.388915 6.823774 21 C 6.480115 8.736943 3.725846 4.831307 7.663568 22 C 7.191446 9.445634 4.870805 3.508375 8.264793 23 C 7.127194 9.330743 5.081005 2.595464 8.101593 24 C 6.334656 8.484040 4.247696 3.511229 7.305469 25 C 5.522229 7.695704 2.868432 4.834146 6.626531 26 C 4.020041 4.286152 4.427755 11.329734 4.613301 27 C 4.367110 4.326191 5.198904 11.513037 4.689715 28 C 5.435674 4.868488 6.550225 12.830381 5.513519 29 C 6.128853 5.347121 7.216631 13.909487 6.199099 30 C 5.887620 5.310857 6.686542 13.767512 6.141257 31 C 4.901443 4.801149 5.354350 12.542146 5.398318 32 H 2.098379 2.150394 6.350506 9.574654 1.080539 33 H 3.232475 2.146913 6.115716 12.202431 3.146020 34 H 3.212637 4.941426 1.960334 8.143962 4.318754 35 H 5.104881 6.114232 3.317386 10.935158 6.144794 36 H 6.909192 8.944470 3.347115 7.715658 8.217007 37 H 6.837663 9.056070 4.064109 5.635126 8.049723 38 H 8.006640 10.246866 5.828341 3.487886 9.050208 39 H 6.605233 8.632667 4.888553 3.493140 7.450514 40 H 5.141974 7.194495 2.523621 5.648772 6.215531 41 H 4.151458 4.379172 4.951125 10.715907 4.478991 42 H 7.066585 6.056269 8.291730 14.913565 7.010186 43 H 6.685190 5.999114 7.442727 14.673229 6.918182 44 H 3.256688 3.977596 4.043255 10.887881 4.123886 45 H 2.505038 4.191722 2.731812 9.124690 3.742363 46 H 5.631623 6.881599 3.003822 9.653048 6.619965 47 H 6.647469 7.870043 3.484802 10.568180 7.721671 48 H 6.080321 6.861177 4.186358 11.334216 6.941862 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336633 1.553671 0.000000 14 C 4.762020 2.550964 1.564250 0.000000 15 C 5.833517 3.921582 2.559084 1.535411 0.000000 16 C 5.437225 2.966183 2.521809 1.506226 2.487759 17 C 7.211966 4.770217 4.811725 3.916947 4.686614 18 C 6.651797 4.352373 4.260635 3.669834 4.361316 19 C 10.305124 8.899064 8.902487 8.914163 9.277632 20 C 7.349486 5.317511 5.267855 4.932935 5.495873 21 C 8.317103 6.335210 6.496781 6.138648 6.788378 22 C 9.185890 7.409301 7.560831 7.335597 7.902875 23 C 9.189371 7.607923 7.598930 7.531711 7.942838 24 C 8.321105 6.784880 6.581410 6.591859 6.877743 25 C 7.358422 5.597849 5.332404 5.232012 5.567020 26 C 3.216634 2.511576 1.526219 2.538023 3.006113 27 C 3.580953 3.564147 2.532108 3.629930 3.685471 28 C 4.220054 4.699075 3.806069 4.780682 4.691498 29 C 4.542603 5.060203 4.349726 5.134362 5.134203 30 C 4.255353 4.381188 3.848757 4.428259 4.667722 31 C 3.599618 3.107413 2.563106 3.124956 3.631342 32 H 3.129123 4.455196 5.201332 6.626714 7.605976 33 H 1.080602 2.859969 3.521832 4.816894 5.830572 34 H 4.312283 2.637338 1.925016 2.510563 3.102119 35 H 4.890798 2.755438 2.167088 1.092521 2.155599 36 H 8.137368 5.728422 5.870726 4.953823 5.686774 37 H 8.555220 6.479451 6.781948 6.302904 7.068891 38 H 10.013902 8.261026 8.516902 8.265688 8.884573 39 H 8.574037 7.250952 6.928463 7.068249 7.214771 40 H 6.824500 5.132192 4.629165 4.609162 4.786271 41 H 3.866264 3.800719 2.722468 3.871719 3.835261 42 H 5.366258 6.104459 5.432530 6.186609 6.103300 43 H 4.921767 5.064278 4.697787 5.102220 5.381307 44 H 2.748687 1.090823 2.189076 2.815710 4.233321 45 H 3.312150 1.090551 2.180855 2.756624 4.192755 46 H 5.999125 4.214092 2.776106 2.167617 1.091814 47 H 6.795990 4.718350 3.511371 2.173254 1.092585 48 H 5.799677 4.243671 2.823011 2.173455 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614953 5.704188 0.000000 20 C 3.596193 2.537574 1.474788 4.229501 0.000000 21 C 4.717046 3.035908 2.503715 3.720472 1.399704 22 C 5.972914 4.412314 3.775664 2.453975 2.420679 23 C 6.317339 5.203706 4.268156 1.436046 2.793456 24 C 5.537446 4.938050 3.764285 2.455228 2.420246 25 C 4.154599 3.755566 2.486373 3.722111 1.399243 26 C 3.866638 6.242939 5.753668 10.278331 6.758716 27 C 4.884787 7.246047 6.565730 10.526858 7.380040 28 C 6.140779 8.539156 7.919686 11.864977 8.761949 29 C 6.585648 8.989621 8.556583 12.904599 9.549833 30 C 5.872360 8.207760 7.956098 12.711693 9.085127 31 C 4.525010 6.841372 6.597613 11.465422 7.750608 32 H 6.780042 7.966952 7.062569 8.828948 7.132802 33 H 5.700985 7.616095 7.188856 11.217041 8.037709 34 H 2.481470 4.224684 3.204927 7.087588 3.796200 35 H 2.119682 4.264086 4.328120 9.794123 5.699112 36 H 3.490837 1.079674 2.207517 6.609677 2.938113 37 H 4.822420 2.754806 2.728489 4.585925 2.160050 38 H 6.860749 5.079424 4.649799 2.673079 3.404079 39 H 6.179345 5.874713 4.633345 2.675293 3.403526 40 H 3.775077 4.020379 2.684437 4.596281 2.149502 41 H 4.907965 7.152629 6.297686 9.772819 6.925318 42 H 7.651335 10.057702 9.634830 13.924536 10.622263 43 H 6.514097 8.762509 8.651957 13.599462 9.855855 44 H 3.363599 5.099482 4.955986 9.799456 6.064717 45 H 2.570055 3.919314 3.501419 8.039233 4.420368 46 H 2.772233 4.812531 4.207008 8.592384 5.106197 47 H 2.698703 4.503842 4.416063 9.461396 5.608328 48 H 3.440161 5.718015 5.414209 10.252391 6.540133 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012319 9.052141 9.014313 7.922929 6.718121 27 C 8.692142 9.598380 9.362287 8.159007 7.080252 28 C 10.075372 10.982269 10.724399 9.501499 8.446415 29 C 10.825145 11.831696 11.701235 10.534193 9.397800 30 C 10.295005 11.401536 11.433199 10.360117 9.134942 31 C 8.937162 10.067613 10.158345 9.135138 7.878167 32 H 7.880249 8.311927 8.044916 7.305194 6.819303 33 H 9.037140 9.991908 10.050000 9.160538 8.115495 34 H 5.110735 5.994689 5.835179 4.726568 3.549372 35 H 6.792850 8.061730 8.388439 7.536653 6.163747 36 H 2.942333 4.260802 5.270696 5.277381 4.277880 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256303 9.047665 8.679525 7.423662 6.446603 42 H 11.903498 12.899097 12.741061 11.554611 10.439827 43 H 11.018188 12.176875 12.292358 11.266024 10.008223 44 H 7.000132 8.154176 8.478686 7.726736 6.501425 45 H 5.336863 6.428462 6.730347 6.030505 4.854736 46 H 6.465623 7.451447 7.321041 6.159144 4.928330 47 H 6.815416 7.970564 8.111161 7.135683 5.820613 48 H 7.845772 8.947523 8.940213 7.825698 6.543634 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721585 2.393541 1.384112 32 H 5.588957 5.528914 6.322382 7.096219 7.144130 33 H 3.023829 3.480663 3.855750 3.864087 3.446816 34 H 3.197693 3.607134 4.991970 5.875995 5.636103 35 H 2.754822 4.036847 4.995661 5.051037 4.095077 36 H 7.296105 8.320885 9.608741 10.028325 9.201679 37 H 8.305305 9.125400 10.493549 11.128372 10.474035 38 H 10.022490 10.613273 11.997760 12.816788 12.340950 39 H 8.154244 8.206751 9.497242 10.623169 10.590192 40 H 5.914917 6.162788 7.507625 8.508318 8.336455 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403545 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742119 3.978629 4.912109 4.969495 4.043580 45 H 3.460851 4.470142 5.690294 6.118079 5.425900 46 H 3.332960 3.680903 4.777377 5.484314 5.256251 47 H 4.013246 4.746119 5.673325 5.998706 5.435542 48 H 2.670727 3.206778 3.962166 4.280348 3.887625 31 32 33 34 35 31 C 0.000000 32 H 6.439361 0.000000 33 H 2.994065 4.160184 0.000000 34 H 4.436749 4.953777 4.880524 0.000000 35 H 2.819286 7.125993 4.743068 3.509943 0.000000 36 H 7.838007 8.775838 8.548810 5.263604 5.209433 37 H 9.094847 8.332800 9.212025 5.639292 6.803572 38 H 10.992837 9.053416 10.825953 7.014367 8.929199 39 H 9.440670 7.360993 9.436518 5.011192 8.075684 40 H 7.137039 6.476330 7.538081 2.776219 5.624056 41 H 3.366583 5.174866 4.046746 3.163918 4.519902 42 H 3.386850 7.860324 4.626249 6.928847 6.059032 43 H 2.134960 7.939554 3.984808 6.557968 4.567206 44 H 2.809862 5.157841 2.720545 3.624603 2.575047 45 H 4.109251 4.588661 3.807000 2.528588 3.066314 46 H 4.263249 7.366483 6.151113 2.671088 3.060888 47 H 4.439925 8.572577 6.761863 3.919016 2.516867 48 H 3.085717 7.837825 5.633273 3.762639 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338269 0.000000 38 H 4.727927 2.459890 0.000000 39 H 6.287892 4.955361 4.299528 0.000000 40 H 4.742978 4.295670 4.955472 2.474565 0.000000 41 H 8.228340 8.801316 10.084832 7.368861 5.484634 42 H 11.092426 12.211512 13.888534 11.603256 9.530794 43 H 9.706867 11.113050 13.084245 11.548874 9.251654 44 H 5.990019 6.998953 8.950041 8.253364 6.082939 45 H 4.825408 5.436160 7.239968 6.608359 4.563939 46 H 5.823897 6.904154 8.479703 6.379545 4.038252 47 H 5.396292 7.008750 8.906552 7.545435 5.146854 48 H 6.716036 8.127200 9.939000 8.087329 5.699854 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460325 5.965952 4.524024 0.000000 45 H 4.538969 7.172950 6.080327 1.773375 0.000000 46 H 3.519518 6.445628 6.091324 4.761688 4.401844 47 H 4.914020 6.919828 6.017099 4.919066 4.847801 48 H 3.562770 5.182933 4.587410 4.429213 4.751769 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327632 0.0729500 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5814812794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5390304810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000034 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3522 703. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3672 3474. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000100 0.000000205 0.000000022 2 9 -0.000000024 0.000001150 0.000000776 3 9 -0.000000652 0.000000958 0.000000299 4 8 -0.000000440 0.000000511 -0.000000341 5 7 0.000000877 -0.000000840 0.000000691 6 7 -0.000000318 0.000000390 0.000000283 7 7 0.000000265 0.000000452 0.000001415 8 7 0.000000179 -0.000000084 0.000000035 9 7 -0.000000198 -0.000002085 -0.000001233 10 6 0.000001428 -0.000001320 -0.000000148 11 6 0.000000836 0.000000307 0.000000545 12 6 0.000000007 0.000000558 0.000000586 13 6 0.000000430 -0.000000064 -0.000000075 14 6 -0.000000501 0.000000338 0.000000084 15 6 -0.000000043 0.000000635 -0.000000220 16 6 -0.000000038 0.000000474 -0.000000047 17 6 0.000000062 -0.000000323 0.000000110 18 6 -0.000000151 -0.000000047 -0.000000539 19 6 0.000000140 -0.000001798 -0.000000822 20 6 0.000000008 -0.000000818 -0.000000414 21 6 0.000000073 -0.000000838 -0.000000400 22 6 -0.000000214 -0.000001188 -0.000000515 23 6 -0.000000299 -0.000001358 -0.000001096 24 6 -0.000000013 -0.000001214 -0.000000982 25 6 -0.000000599 -0.000000715 -0.000000626 26 6 -0.000000086 0.000000563 0.000000451 27 6 -0.000000472 0.000000772 0.000000314 28 6 0.000000383 0.000000762 -0.000000273 29 6 -0.000000195 0.000001207 0.000000776 30 6 -0.000000057 0.000001313 0.000000498 31 6 0.000000368 0.000000716 0.000000455 32 1 0.000000640 -0.000000820 0.000000385 33 1 0.000000380 0.000000223 0.000000833 34 1 -0.000000129 -0.000000176 0.000000057 35 1 -0.000000041 0.000000643 0.000000379 36 1 -0.000000020 -0.000000240 -0.000000090 37 1 0.000000098 -0.000000859 -0.000000317 38 1 0.000000115 -0.000001507 -0.000000623 39 1 -0.000000380 -0.000001215 -0.000001046 40 1 -0.000000330 -0.000000566 -0.000000718 41 1 -0.000000178 0.000000298 -0.000000146 42 1 -0.000000120 0.000001401 0.000000487 43 1 0.000000157 0.000001448 0.000000777 44 1 0.000000381 0.000000343 0.000000739 45 1 0.000000460 -0.000000131 0.000000285 46 1 -0.000000726 0.000000591 -0.000000395 47 1 -0.000000659 0.000000849 -0.000000181 48 1 -0.000000505 0.000001096 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000623 RMS 0.000000156 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= 9.55D-12 DEPred=-4.76D-11 R=-2.01D-01 Trust test=-2.01D-01 RLast= 9.71D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00283 0.00332 0.00473 0.00788 Eigenvalues --- 0.00913 0.01119 0.01325 0.01523 0.01628 Eigenvalues --- 0.01801 0.01842 0.01939 0.02104 0.02107 Eigenvalues --- 0.02156 0.02163 0.02191 0.02194 0.02201 Eigenvalues --- 0.02216 0.02220 0.02221 0.02233 0.02243 Eigenvalues --- 0.02253 0.02270 0.02275 0.02303 0.02431 Eigenvalues --- 0.02470 0.02491 0.02940 0.03158 0.04151 Eigenvalues --- 0.04570 0.04813 0.05290 0.05460 0.05577 Eigenvalues --- 0.05624 0.05861 0.05886 0.06392 0.06752 Eigenvalues --- 0.07512 0.08144 0.08324 0.09464 0.12537 Eigenvalues --- 0.15385 0.15697 0.15903 0.15984 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16021 0.16054 0.16345 0.16786 0.17325 Eigenvalues --- 0.18679 0.19381 0.20290 0.22013 0.22245 Eigenvalues --- 0.22916 0.22962 0.23319 0.23482 0.23975 Eigenvalues --- 0.24281 0.24649 0.24892 0.24988 0.25014 Eigenvalues --- 0.25020 0.25198 0.25341 0.25908 0.26468 Eigenvalues --- 0.27586 0.28995 0.29471 0.30086 0.30594 Eigenvalues --- 0.31113 0.33021 0.34300 0.34564 0.34609 Eigenvalues --- 0.34625 0.34771 0.34853 0.35028 0.35387 Eigenvalues --- 0.35487 0.35505 0.35555 0.35576 0.35607 Eigenvalues --- 0.35672 0.35886 0.35931 0.36120 0.36457 Eigenvalues --- 0.37467 0.39664 0.40324 0.42199 0.42575 Eigenvalues --- 0.43084 0.43571 0.45709 0.45886 0.46726 Eigenvalues --- 0.46760 0.47068 0.47246 0.47600 0.47776 Eigenvalues --- 0.47913 0.48285 0.49266 0.50661 0.52308 Eigenvalues --- 0.52896 0.53608 0.53988 0.56215 0.59544 Eigenvalues --- 0.64233 0.67894 1.28468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.73821011D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.56820 0.37711 -0.08033 0.07450 0.06052 Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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0.00000 0.00000 0.01722 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02515 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.510196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989279 7.925517 6.668326 2 9 0 -2.028217 10.802316 2.837171 3 9 0 2.391096 9.503515 -0.018398 4 8 0 1.075349 8.397831 4.446923 5 7 0 1.119896 11.156085 5.091829 6 7 0 2.129541 10.893357 5.951650 7 7 0 2.733792 12.507413 4.485929 8 7 0 -0.506220 7.357869 6.483805 9 7 0 3.781037 4.284510 11.992091 10 6 0 3.068754 11.728219 5.548371 11 6 0 1.501736 12.113281 4.226200 12 6 0 -0.106902 10.393112 5.136794 13 6 0 -0.065868 9.168141 4.181986 14 6 0 -1.361318 8.310551 4.364264 15 6 0 -1.360256 7.092998 3.428823 16 6 0 -1.492473 7.854016 5.793632 17 6 0 -2.205986 7.239917 8.036151 18 6 0 -0.887117 7.011695 7.763645 19 6 0 2.993953 4.749322 11.278857 20 6 0 0.112623 6.436722 8.682844 21 6 0 -0.104845 6.412675 10.065342 22 6 0 0.834273 5.857847 10.919764 23 6 0 2.016928 5.323402 10.396768 24 6 0 2.249887 5.351642 9.017946 25 6 0 1.301807 5.905277 8.171684 26 6 0 0.050682 9.656701 2.740782 27 6 0 1.176478 9.341461 1.982416 28 6 0 1.295302 9.822059 0.688310 29 6 0 0.326976 10.619222 0.100301 30 6 0 -0.801751 10.940588 0.845844 31 6 0 -0.918476 10.458279 2.137943 32 1 0 4.028459 11.781692 6.042001 33 1 0 0.857838 12.485182 3.442117 34 1 0 0.938962 7.978491 5.313682 35 1 0 -2.220440 8.942252 4.126641 36 1 0 -2.753903 7.027044 8.941783 37 1 0 -1.006059 6.846868 10.484550 38 1 0 0.661444 5.844470 11.989774 39 1 0 3.168327 4.939326 8.616023 40 1 0 1.476605 5.924562 7.102464 41 1 0 1.956729 8.728772 2.413402 42 1 0 0.456137 10.978369 -0.913401 43 1 0 -1.591104 11.560495 0.437724 44 1 0 -0.943925 11.045924 4.885552 45 1 0 -0.221620 10.056336 6.167679 46 1 0 -0.473685 6.482256 3.610602 47 1 0 -2.250306 6.481976 3.596771 48 1 0 -1.354226 7.413456 2.384600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886447 0.000000 3 F 8.726441 5.419547 0.000000 4 O 4.656062 4.243227 4.784644 0.000000 5 N 5.459600 3.888349 5.519181 2.832994 0.000000 6 N 5.960202 5.195693 6.135270 3.098899 1.351925 7 N 7.649193 5.320008 5.424924 4.431774 2.190402 8 N 2.553792 5.242007 7.434842 2.780606 4.359850 9 N 9.350753 12.650763 13.168971 9.009424 10.095238 10 C 7.239793 5.846967 6.033030 4.034642 2.081781 11 C 6.608371 4.013553 5.061467 3.746344 1.345860 12 C 4.091785 3.024429 5.797188 2.419667 1.445401 13 C 4.033898 2.886152 4.877742 1.402122 2.487121 14 C 2.847315 2.997610 5.891647 2.439631 3.844846 15 C 3.720373 3.815136 5.636184 2.944705 5.042362 16 C 1.735117 4.209532 7.182105 2.950096 4.268566 17 C 1.718878 6.304894 9.546350 4.999049 5.921731 18 C 2.540448 6.319894 8.804319 4.095521 5.323783 19 C 8.194161 11.537895 12.271665 7.979222 9.101539 20 C 3.987052 7.603519 9.503066 4.766112 6.015178 21 C 4.706206 8.672645 10.838119 6.074565 6.981100 22 C 6.080258 9.897976 11.634344 6.957536 7.881480 23 C 6.762720 10.174930 11.228937 6.763086 7.935189 24 C 6.292408 9.285150 9.945527 5.617211 7.098086 25 C 4.975427 7.970389 9.011732 4.487534 6.090122 26 C 5.259654 2.375615 3.621336 2.354913 2.986435 27 C 6.427766 3.624193 2.346234 2.640920 3.600626 28 C 7.597045 4.077289 1.342263 4.025416 4.604495 29 C 7.835339 3.615372 2.349359 4.938397 5.082548 30 C 6.912106 2.342801 3.606434 4.791334 4.665571 31 C 5.588155 1.356026 4.063822 3.681328 3.656137 32 H 8.031875 6.921954 6.678285 4.766094 3.123132 33 H 6.782277 3.395190 4.818338 4.214663 2.134648 34 H 4.155591 4.786570 5.732841 0.972481 3.190463 35 H 2.843417 2.271459 6.225964 3.355772 4.121952 36 H 2.455863 7.214263 10.624912 6.061848 6.846710 37 H 4.433984 8.670224 11.353870 6.571963 7.222913 38 H 6.780586 10.751031 12.671879 7.974057 8.718089 39 H 7.115263 9.735186 9.797404 5.807168 7.433982 40 H 4.912882 7.366749 8.021962 3.651022 5.615935 41 H 6.573628 4.512091 2.588929 2.240883 3.710270 42 H 8.869801 4.502199 2.592353 5.981277 6.044414 43 H 7.347677 2.554065 4.505233 5.760737 5.401275 44 H 4.135057 2.330430 6.127815 3.358908 2.077028 45 H 3.528593 3.861679 6.737911 2.719149 2.041217 46 H 4.214367 4.655930 5.523098 2.601608 5.155406 47 H 3.473376 4.392227 6.613755 3.931061 5.953214 48 H 4.613666 3.484746 4.916318 3.335417 5.240004 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441858 6.403670 0.000000 9 N 9.104462 11.182814 7.626751 0.000000 10 C 1.319754 1.359458 5.723236 9.871053 0.000000 11 C 2.204434 1.319378 5.634058 11.260281 2.086133 12 C 2.432265 3.600477 3.344636 9.971268 3.469394 13 C 3.305737 4.368204 2.961311 9.982298 4.271634 14 C 4.623503 5.865013 2.476136 10.041741 5.719100 15 C 5.743350 6.869832 3.183150 10.375455 6.752325 16 C 4.730913 6.420708 1.301997 8.886629 5.989523 17 C 6.040659 8.046862 2.304972 7.760692 7.359129 18 C 5.239356 7.352368 1.379460 6.863597 6.542320 19 C 8.177745 10.315015 6.484463 1.159420 9.030453 20 C 5.602586 7.831852 2.463179 5.388915 6.823750 21 C 6.480081 8.736907 3.725843 4.831307 7.663535 22 C 7.191400 9.445588 4.870803 3.508375 8.264746 23 C 7.127141 9.330698 5.081005 2.595465 8.101541 24 C 6.334608 8.484009 4.247699 3.511229 7.305425 25 C 5.522195 7.695685 2.868436 4.834147 6.626502 26 C 4.020031 4.286161 4.427752 11.329727 4.613296 27 C 4.367096 4.326205 5.198905 11.513040 4.689707 28 C 5.435659 4.868500 6.550227 12.830386 5.513509 29 C 6.128840 5.347126 7.216631 13.909486 6.199088 30 C 5.887610 5.310859 6.686539 13.767503 6.141248 31 C 4.901435 4.801151 5.354345 12.542133 5.398312 32 H 2.098379 2.150394 6.350490 9.574577 1.080539 33 H 3.232474 2.146914 6.115706 12.202384 3.146021 34 H 3.212619 4.941429 1.960334 8.143957 4.318744 35 H 5.104880 6.114236 3.317385 10.935154 6.144795 36 H 6.909218 8.944488 3.347115 7.715654 8.217032 37 H 6.837634 9.056032 4.064102 5.635127 8.049692 38 H 8.006592 10.246811 5.828337 3.487886 9.050156 39 H 6.605182 8.632637 4.888558 3.493141 7.450467 40 H 5.141947 7.194491 2.523629 5.648773 6.215511 41 H 4.151444 4.379192 4.951128 10.715916 4.478986 42 H 7.066572 6.056274 8.291731 14.913566 7.010174 43 H 6.685182 5.999112 7.442724 14.673216 6.918174 44 H 3.256691 3.977593 4.043235 10.887832 4.123887 45 H 2.505041 4.191720 2.731787 9.124638 3.742365 46 H 5.631616 6.881615 3.003840 9.653088 6.619966 47 H 6.647465 7.870052 3.484822 10.568223 7.721671 48 H 6.080311 6.861185 4.186369 11.334246 6.941857 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336643 1.553672 0.000000 14 C 4.762027 2.550965 1.564250 0.000000 15 C 5.833529 3.921583 2.559085 1.535411 0.000000 16 C 5.437230 2.966184 2.521810 1.506226 2.487760 17 C 7.211977 4.770226 4.811730 3.916947 4.686610 18 C 6.651790 4.352362 4.260633 3.669834 4.361325 19 C 10.305076 8.899023 8.902474 8.914165 9.277661 20 C 7.349465 5.317488 5.267849 4.932937 5.495890 21 C 8.317066 6.335177 6.496768 6.138644 6.788393 22 C 9.185845 7.409263 7.560816 7.335595 7.902895 23 C 9.189330 7.607886 7.598919 7.531713 7.942864 24 C 8.321077 6.784852 6.581405 6.591866 6.877772 25 C 7.358406 5.597828 5.332402 5.232020 5.567045 26 C 3.216646 2.511575 1.526219 2.538023 3.006114 27 C 3.580970 3.564146 2.532108 3.629930 3.685472 28 C 4.220069 4.699074 3.806070 4.780683 4.691501 29 C 4.542611 5.060202 4.349726 5.134363 5.134206 30 C 4.255358 4.381187 3.848757 4.428260 4.667725 31 C 3.599622 3.107412 2.563106 3.124956 3.631344 32 H 3.129124 4.455196 5.201329 6.626713 7.605972 33 H 1.080602 2.859967 3.521846 4.816903 5.830589 34 H 4.312287 2.637330 1.925016 2.510567 3.102128 35 H 4.890801 2.755440 2.167088 1.092521 2.155599 36 H 8.137383 5.728435 5.870732 4.953823 5.686768 37 H 8.555179 6.479415 6.781931 6.302894 7.068898 38 H 10.013849 8.260983 8.516885 8.265684 8.884592 39 H 8.574013 7.250926 6.928461 7.068259 7.214805 40 H 6.824498 5.132182 4.629170 4.609174 4.786299 41 H 3.866285 3.800719 2.722468 3.871719 3.835261 42 H 5.366265 6.104458 5.432530 6.186610 6.103303 43 H 4.921767 5.064277 4.697787 5.102221 5.381310 44 H 2.748683 1.090823 2.189078 2.815711 4.233322 45 H 3.312147 1.090551 2.180854 2.756625 4.192755 46 H 5.999141 4.214094 2.776108 2.167617 1.091814 47 H 6.795999 4.718351 3.511371 2.173254 1.092585 48 H 5.799687 4.243671 2.823010 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614950 5.704188 0.000000 20 C 3.596193 2.537573 1.474788 4.229500 0.000000 21 C 4.717042 3.035908 2.503714 3.720472 1.399704 22 C 5.972911 4.412314 3.775664 2.453975 2.420679 23 C 6.317338 5.203704 4.268155 1.436046 2.793456 24 C 5.537448 4.938046 3.764285 2.455228 2.420246 25 C 4.154602 3.755562 2.486373 3.722111 1.399242 26 C 3.866638 6.242943 5.753667 10.278324 6.758713 27 C 4.884788 7.246052 6.565733 10.526860 7.380043 28 C 6.140781 8.539160 7.919689 11.864981 8.761953 29 C 6.585649 8.989623 8.556583 12.904597 9.549833 30 C 5.872360 8.207762 7.956095 12.711684 9.085122 31 C 4.525010 6.841374 6.597609 11.465409 7.750601 32 H 6.780045 7.966973 7.062565 8.828879 7.132779 33 H 5.700989 7.616100 7.188848 11.216997 8.037688 34 H 2.481475 4.224692 3.204930 7.087583 3.796201 35 H 2.119682 4.264085 4.328117 9.794118 5.699109 36 H 3.490837 1.079674 2.207517 6.609673 2.938111 37 H 4.822413 2.754808 2.728487 4.585926 2.160049 38 H 6.860745 5.079425 4.649798 2.673079 3.404079 39 H 6.179350 5.874709 4.633345 2.675294 3.403526 40 H 3.775084 4.020374 2.684437 4.596281 2.149502 41 H 4.907967 7.152635 6.297691 9.772828 6.925325 42 H 7.651336 10.057704 9.634830 13.924536 10.622263 43 H 6.514097 8.762510 8.651954 13.599449 9.855848 44 H 3.363598 5.099487 4.955971 9.799410 6.064690 45 H 2.570056 3.919326 3.501404 8.039183 4.420337 46 H 2.772233 4.812526 4.207019 8.592422 5.106219 47 H 2.698704 4.503835 4.416076 9.461437 5.608352 48 H 3.440161 5.718011 5.414216 10.252419 6.540148 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012308 9.052130 9.014307 7.922930 6.718125 27 C 8.692139 9.598378 9.362290 8.159016 7.080262 28 C 10.075369 10.982266 10.724403 9.501511 8.446427 29 C 10.825136 11.831687 11.701234 10.534201 9.397809 30 C 10.294990 11.401521 11.433191 10.360118 9.134946 31 C 8.937146 10.067596 10.158334 9.135136 7.878168 32 H 7.880217 8.311879 8.044859 7.305143 6.819270 33 H 9.037102 9.991863 10.049962 9.160516 8.115483 34 H 5.110732 5.994684 5.835175 4.726567 3.549373 35 H 6.792840 8.061721 8.388435 7.536655 6.163750 36 H 2.942337 4.260802 5.270692 5.277375 4.277873 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871896 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871540 3.392017 2.143659 1.083586 41 H 8.256306 9.047668 8.679533 7.423675 6.446616 42 H 11.903490 12.899090 12.741061 11.554620 10.439837 43 H 11.018170 12.176856 12.292346 11.266023 10.008225 44 H 7.000092 8.154130 8.478644 7.726705 6.501403 45 H 5.336823 6.428416 6.730301 6.030466 4.854705 46 H 6.465645 7.451476 7.321076 6.159181 4.928362 47 H 6.815439 7.970595 8.111198 7.135722 5.820646 48 H 7.845784 8.947540 8.940238 7.825727 6.543659 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721585 2.393541 1.384112 32 H 5.588949 5.528902 6.322367 7.096205 7.144119 33 H 3.023852 3.480695 3.855783 3.864112 3.446831 34 H 3.197694 3.607137 4.991973 5.875996 5.636104 35 H 2.754821 4.036846 4.995661 5.051037 4.095077 36 H 7.296109 8.320890 9.608746 10.028328 9.201682 37 H 8.305288 9.125391 10.493539 11.128354 10.474012 38 H 10.022475 10.613267 11.997754 12.816775 12.340929 39 H 8.154250 8.206765 9.497259 10.623183 10.590200 40 H 5.914929 6.162805 7.507645 8.508335 8.336468 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742121 3.978631 4.912111 4.969496 4.043581 45 H 3.460850 4.470140 5.690292 6.118078 5.425899 46 H 3.332964 3.680908 4.777383 5.484319 5.256256 47 H 4.013246 4.746120 5.673327 5.998708 5.435543 48 H 2.670726 3.206777 3.962167 4.280350 3.887628 31 32 33 34 35 31 C 0.000000 32 H 6.439353 0.000000 33 H 2.994078 4.160184 0.000000 34 H 4.436749 4.953764 4.880532 0.000000 35 H 2.819285 7.125993 4.743072 3.509946 0.000000 36 H 7.838010 8.775868 8.548817 5.263612 5.209433 37 H 9.094823 8.332773 9.211979 5.639286 6.803555 38 H 10.992814 9.053365 10.825898 7.014362 8.929186 39 H 9.440674 7.360936 9.436503 5.011192 8.075690 40 H 7.137049 6.476304 7.538086 2.776225 5.624066 41 H 3.366582 5.174855 4.046781 3.163921 4.519901 42 H 3.386850 7.860308 4.626272 6.928849 6.059031 43 H 2.134960 7.939543 3.984815 6.557969 4.567206 44 H 2.809863 5.157842 2.720536 3.624597 2.575049 45 H 4.109251 4.588662 3.806995 2.528576 3.066317 46 H 4.263252 7.366480 6.151135 2.671100 3.060887 47 H 4.439925 8.572575 6.761876 3.919027 2.516865 48 H 3.085719 7.837817 5.633292 3.762646 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338280 0.000000 38 H 4.727930 2.459892 0.000000 39 H 6.287884 4.955361 4.299529 0.000000 40 H 4.742969 4.295670 4.955473 2.474565 0.000000 41 H 8.228347 8.801313 10.084834 7.368879 5.484652 42 H 11.092429 12.211495 13.888521 11.603272 9.530813 43 H 9.706869 11.113023 13.084219 11.548880 9.251667 44 H 5.990027 6.998908 8.949989 8.253337 6.082928 45 H 4.825424 5.436121 7.239918 6.608322 4.563918 46 H 5.823889 6.904168 8.479730 6.379586 4.038286 47 H 5.396282 7.008766 8.906582 7.545478 5.146887 48 H 6.716030 8.127204 9.939015 8.087363 5.699882 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460327 5.965953 4.524025 0.000000 45 H 4.538967 7.172949 6.080326 1.773375 0.000000 46 H 3.519522 6.445634 6.091329 4.761691 4.401844 47 H 4.914020 6.919829 6.017099 4.919066 4.847802 48 H 3.562767 5.182936 4.587414 4.429214 4.751768 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327631 0.0729503 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5818433871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5393926166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000053 -0.000010 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2787 370. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 0.000000388 0.000000114 2 9 0.000000119 0.000001047 0.000000628 3 9 -0.000000372 0.000000876 0.000000078 4 8 -0.000000225 0.000000124 -0.000000372 5 7 0.000000494 -0.000000126 0.000000337 6 7 0.000000360 -0.000000125 0.000000438 7 7 0.000000678 -0.000000418 0.000000515 8 7 -0.000000070 -0.000000108 -0.000000131 9 7 -0.000000230 -0.000002072 -0.000001287 10 6 0.000000678 -0.000000513 0.000000649 11 6 0.000000594 0.000000260 0.000000776 12 6 0.000000048 0.000000082 0.000000584 13 6 0.000000093 0.000000491 0.000000067 14 6 -0.000000337 0.000000253 0.000000092 15 6 -0.000000199 0.000000818 -0.000000136 16 6 -0.000000023 0.000000385 -0.000000082 17 6 -0.000000017 -0.000000005 0.000000014 18 6 -0.000000111 -0.000000353 -0.000000319 19 6 -0.000000092 -0.000001753 -0.000000994 20 6 0.000000033 -0.000000762 -0.000000462 21 6 0.000000040 -0.000000904 -0.000000406 22 6 0.000000070 -0.000001371 -0.000000647 23 6 -0.000000233 -0.000001362 -0.000000952 24 6 -0.000000155 -0.000001146 -0.000000735 25 6 -0.000000355 -0.000000724 -0.000000635 26 6 0.000000050 0.000000501 0.000000480 27 6 -0.000000261 0.000000666 0.000000206 28 6 -0.000000071 0.000000843 0.000000155 29 6 -0.000000109 0.000001169 0.000000507 30 6 -0.000000017 0.000001250 0.000000617 31 6 0.000000093 0.000000952 0.000000609 32 1 0.000000620 -0.000000736 0.000000413 33 1 0.000000495 0.000000263 0.000000807 34 1 -0.000000115 -0.000000070 -0.000000135 35 1 -0.000000064 0.000000706 0.000000344 36 1 0.000000045 -0.000000232 -0.000000086 37 1 0.000000096 -0.000000896 -0.000000274 38 1 0.000000084 -0.000001545 -0.000000645 39 1 -0.000000375 -0.000001189 -0.000001044 40 1 -0.000000311 -0.000000536 -0.000000700 41 1 -0.000000185 0.000000348 -0.000000076 42 1 -0.000000143 0.000001386 0.000000529 43 1 0.000000111 0.000001447 0.000000797 44 1 0.000000507 0.000000383 0.000000664 45 1 0.000000381 -0.000000077 0.000000405 46 1 -0.000000603 0.000000548 -0.000000409 47 1 -0.000000597 0.000000841 -0.000000214 48 1 -0.000000474 0.000000997 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002072 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000327 RMS 0.000000080 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= 2.09D-11 DEPred=-3.51D-11 R=-5.96D-01 Trust test=-5.96D-01 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00293 0.00333 0.00525 0.00742 Eigenvalues --- 0.00947 0.01090 0.01263 0.01467 0.01634 Eigenvalues --- 0.01801 0.01901 0.02046 0.02104 0.02107 Eigenvalues --- 0.02156 0.02165 0.02192 0.02197 0.02208 Eigenvalues --- 0.02216 0.02220 0.02228 0.02243 0.02251 Eigenvalues --- 0.02253 0.02274 0.02277 0.02304 0.02461 Eigenvalues --- 0.02487 0.02829 0.02941 0.03311 0.04229 Eigenvalues --- 0.04647 0.04801 0.05468 0.05504 0.05616 Eigenvalues --- 0.05626 0.05883 0.05947 0.06401 0.07219 Eigenvalues --- 0.07688 0.08154 0.08347 0.09456 0.12516 Eigenvalues --- 0.15060 0.15695 0.15798 0.15984 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16026 0.16058 0.16256 0.16836 0.17323 Eigenvalues --- 0.18801 0.19313 0.20167 0.21944 0.22054 Eigenvalues --- 0.22785 0.22969 0.23163 0.23465 0.23981 Eigenvalues --- 0.24429 0.24687 0.24760 0.24956 0.24997 Eigenvalues --- 0.25028 0.25152 0.25467 0.25920 0.26697 Eigenvalues --- 0.27279 0.29049 0.29608 0.30275 0.31185 Eigenvalues --- 0.31793 0.33027 0.34095 0.34585 0.34604 Eigenvalues --- 0.34642 0.34784 0.34896 0.35060 0.35395 Eigenvalues --- 0.35494 0.35507 0.35556 0.35576 0.35603 Eigenvalues --- 0.35665 0.35913 0.35987 0.36150 0.36363 Eigenvalues --- 0.37782 0.39896 0.40543 0.42059 0.42566 Eigenvalues --- 0.42935 0.43447 0.45315 0.45860 0.46735 Eigenvalues --- 0.46856 0.47070 0.47284 0.47665 0.47815 Eigenvalues --- 0.47981 0.48321 0.49473 0.50629 0.52124 Eigenvalues --- 0.52931 0.53506 0.53961 0.55856 0.59497 Eigenvalues --- 0.64142 0.67993 1.28526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.76927555D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.58731 0.35883 0.12850 -0.11295 0.03830 Iteration 1 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.445034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989276 7.925528 6.668332 2 9 0 -2.028221 10.802314 2.837163 3 9 0 2.391096 9.503507 -0.018396 4 8 0 1.075349 8.397840 4.446927 5 7 0 1.119893 11.156091 5.091830 6 7 0 2.129527 10.893372 5.951666 7 7 0 2.733801 12.507405 4.485929 8 7 0 -0.506219 7.357874 6.483807 9 7 0 3.781038 4.284494 11.992082 10 6 0 3.068748 11.728225 5.548386 11 6 0 1.501747 12.113274 4.226192 12 6 0 -0.106907 10.393121 5.136791 13 6 0 -0.065870 9.168147 4.181987 14 6 0 -1.361319 8.310555 4.364267 15 6 0 -1.360255 7.093000 3.428829 16 6 0 -1.492472 7.854023 5.793635 17 6 0 -2.205983 7.239926 8.036156 18 6 0 -0.887115 7.011701 7.763648 19 6 0 2.993954 4.749310 11.278850 20 6 0 0.112624 6.436724 8.682844 21 6 0 -0.104846 6.412664 10.065342 22 6 0 0.834272 5.857832 10.919761 23 6 0 2.016929 5.323396 10.396763 24 6 0 2.249891 5.351647 9.017942 25 6 0 1.301812 5.905286 8.171683 26 6 0 0.050680 9.656701 2.740781 27 6 0 1.176478 9.341460 1.982417 28 6 0 1.295302 9.822052 0.688309 29 6 0 0.326975 10.619212 0.100296 30 6 0 -0.801753 10.940579 0.845837 31 6 0 -0.918479 10.458275 2.137938 32 1 0 4.028448 11.781702 6.042027 33 1 0 0.857859 12.485166 3.442096 34 1 0 0.938960 7.978500 5.313686 35 1 0 -2.220442 8.942254 4.126643 36 1 0 -2.753899 7.027054 8.941788 37 1 0 -1.006063 6.846850 10.484551 38 1 0 0.661439 5.844445 11.989771 39 1 0 3.168334 4.939338 8.616018 40 1 0 1.476612 5.924580 7.102463 41 1 0 1.956728 8.728773 2.413406 42 1 0 0.456136 10.978355 -0.913407 43 1 0 -1.591107 11.560483 0.437713 44 1 0 -0.943928 11.045934 4.885544 45 1 0 -0.221630 10.056348 6.167676 46 1 0 -0.473683 6.482259 3.610608 47 1 0 -2.250303 6.481976 3.596779 48 1 0 -1.354226 7.413456 2.384604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886448 0.000000 3 F 8.726440 5.419547 0.000000 4 O 4.656060 4.243227 4.784642 0.000000 5 N 5.459594 3.888355 5.519185 2.832990 0.000000 6 N 5.960189 5.195699 6.135291 3.098905 1.351925 7 N 7.649189 5.320020 5.424923 4.431761 2.190402 8 N 2.553792 5.242010 7.434838 2.780605 4.359850 9 N 9.350753 12.650771 13.168964 9.009424 10.095247 10 C 7.239781 5.846977 6.033046 4.034640 2.081782 11 C 6.608370 4.013563 5.061458 3.746330 1.345861 12 C 4.091782 3.024430 5.797188 2.419667 1.445401 13 C 4.033896 2.886152 4.877742 1.402122 2.487121 14 C 2.847315 2.997610 5.891646 2.439631 3.844845 15 C 3.720375 3.815135 5.636182 2.944706 5.042362 16 C 1.735117 4.209533 7.182103 2.950095 4.268563 17 C 1.718878 6.304898 9.546348 4.999047 5.921728 18 C 2.540448 6.319899 8.804316 4.095520 5.323783 19 C 8.194161 11.537902 12.271659 7.979222 9.101547 20 C 3.987052 7.603525 9.503062 4.766111 6.015181 21 C 4.706206 8.672656 10.838119 6.074567 6.981111 22 C 6.080257 9.897987 11.634343 6.957538 7.881491 23 C 6.762720 10.174937 11.228931 6.763086 7.935195 24 C 6.292408 9.285152 9.945516 5.617208 7.098086 25 C 4.975427 7.970389 9.011722 4.487529 6.090118 26 C 5.259653 2.375615 3.621336 2.354912 2.986439 27 C 6.427765 3.624193 2.346234 2.640919 3.600629 28 C 7.597045 4.077290 1.342263 4.025416 4.604500 29 C 7.835339 3.615372 2.349358 4.938396 5.082555 30 C 6.912107 2.342801 3.606434 4.791334 4.665578 31 C 5.588155 1.356026 4.063822 3.681328 3.656143 32 H 8.031861 6.921964 6.678310 4.766095 3.123132 33 H 6.782282 3.395202 4.818311 4.214644 2.134648 34 H 4.155587 4.786570 5.732840 0.972481 3.190461 35 H 2.843417 2.271460 6.225965 3.355772 4.121954 36 H 2.455863 7.214267 10.624910 6.061846 6.846707 37 H 4.433984 8.670239 11.353873 6.571967 7.222928 38 H 6.780586 10.751045 12.671880 7.974061 8.718105 39 H 7.115263 9.735185 9.797389 5.807163 7.433977 40 H 4.912882 7.366744 8.021947 3.651013 5.615923 41 H 6.573626 4.512091 2.588929 2.240882 3.710271 42 H 8.869801 4.502199 2.592353 5.981276 6.044422 43 H 7.347679 2.554065 4.505233 5.760737 5.401283 44 H 4.135060 2.330430 6.127813 3.358908 2.077028 45 H 3.528586 3.861678 6.737912 2.719151 2.041216 46 H 4.214369 4.655929 5.523094 2.601610 5.155405 47 H 3.473378 4.392226 6.613753 3.931061 5.953213 48 H 4.613667 3.484743 4.916316 3.335419 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441855 6.403664 0.000000 9 N 9.104470 11.182812 7.626751 0.000000 10 C 1.319754 1.359458 5.723230 9.871053 0.000000 11 C 2.204434 1.319378 5.634055 11.260284 2.086134 12 C 2.432265 3.600478 3.344641 9.971281 3.469394 13 C 3.305743 4.368201 2.961312 9.982301 4.271636 14 C 4.623504 5.865011 2.476135 10.041741 5.719099 15 C 5.743354 6.869828 3.183147 10.375447 6.752326 16 C 4.730908 6.420703 1.301997 8.886629 5.989516 17 C 6.040647 8.046857 2.304972 7.760692 7.359117 18 C 5.239349 7.352362 1.379460 6.863597 6.542311 19 C 8.177751 10.315013 6.484463 1.159420 9.030452 20 C 5.602584 7.831847 2.463179 5.388915 6.823744 21 C 6.480084 8.736912 3.725844 4.831307 7.663535 22 C 7.191405 9.445592 4.870804 3.508375 8.264748 23 C 7.127145 9.330694 5.081004 2.595465 8.101538 24 C 6.334607 8.483995 4.247697 3.511229 7.305415 25 C 5.522191 7.695671 2.868434 4.834147 6.626490 26 C 4.020043 4.286162 4.427752 11.329728 4.613306 27 C 4.367112 4.326203 5.198903 11.513037 4.689719 28 C 5.435677 4.868502 6.550225 12.830382 5.513525 29 C 6.128857 5.347135 7.216630 13.909485 6.199106 30 C 5.887624 5.310871 6.686540 13.767505 6.141264 31 C 4.901446 4.801160 5.354346 12.542136 5.398324 32 H 2.098379 2.150395 6.350482 9.574575 1.080539 33 H 3.232474 2.146914 6.115704 12.202387 3.146021 34 H 3.212623 4.941418 1.960332 8.143958 4.318740 35 H 5.104881 6.114238 3.317385 10.935155 6.144796 36 H 6.909204 8.944483 3.347116 7.715655 8.217019 37 H 6.837639 9.056044 4.064105 5.635127 8.049697 38 H 8.006601 10.246822 5.828339 3.487886 9.050162 39 H 6.605180 8.632617 4.888555 3.493141 7.450454 40 H 5.141938 7.194467 2.523625 5.648773 6.215492 41 H 4.151461 4.379183 4.951125 10.715911 4.478994 42 H 7.066590 6.056284 8.291730 14.913563 7.010194 43 H 6.685195 5.999128 7.442725 14.673220 6.918191 44 H 3.256688 3.977597 4.043244 10.887849 4.123887 45 H 2.505037 4.191721 2.731793 9.124656 3.742362 46 H 5.631622 6.881607 3.003836 9.653078 6.619966 47 H 6.647467 7.870049 3.484818 10.568212 7.721671 48 H 6.080319 6.861184 4.186367 11.334238 6.941862 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336637 1.553672 0.000000 14 C 4.762025 2.550965 1.564250 0.000000 15 C 5.833523 3.921584 2.559085 1.535411 0.000000 16 C 5.437227 2.966184 2.521810 1.506226 2.487760 17 C 7.211977 4.770228 4.811729 3.916947 4.686610 18 C 6.651789 4.352367 4.260634 3.669834 4.361322 19 C 10.305078 8.899035 8.902478 8.914164 9.277653 20 C 7.349465 5.317496 5.267851 4.932936 5.495885 21 C 8.317077 6.335192 6.496774 6.138645 6.788388 22 C 9.185855 7.409278 7.560822 7.335596 7.902889 23 C 9.189331 7.607897 7.598922 7.531712 7.942857 24 C 8.321069 6.784857 6.581404 6.591864 6.877765 25 C 7.358396 5.597832 5.332400 5.232017 5.567040 26 C 3.216642 2.511576 1.526219 2.538023 3.006113 27 C 3.580960 3.564147 2.532108 3.629929 3.685471 28 C 4.220063 4.699075 3.806070 4.780683 4.691499 29 C 4.542612 5.060203 4.349726 5.134363 5.134204 30 C 4.255364 4.381188 3.848757 4.428260 4.667723 31 C 3.599627 3.107413 2.563106 3.124956 3.631342 32 H 3.129124 4.455196 5.201332 6.626713 7.605975 33 H 1.080602 2.859968 3.521836 4.816900 5.830580 34 H 4.312276 2.637333 1.925016 2.510565 3.102126 35 H 4.890805 2.755439 2.167089 1.092521 2.155599 36 H 8.137383 5.728436 5.870732 4.953822 5.686767 37 H 8.555197 6.479433 6.781939 6.302898 7.068894 38 H 10.013865 8.261001 8.516893 8.265686 8.884586 39 H 8.573997 7.250928 6.928457 7.068255 7.214797 40 H 6.824478 5.132178 4.629163 4.609169 4.786293 41 H 3.866270 3.800719 2.722467 3.871718 3.835260 42 H 5.366267 6.104458 5.432530 6.186610 6.103300 43 H 4.921777 5.064278 4.697787 5.102221 5.381308 44 H 2.748688 1.090823 2.189078 2.815714 4.233325 45 H 3.312149 1.090551 2.180854 2.756623 4.192754 46 H 5.999132 4.214095 2.776108 2.167617 1.091814 47 H 6.795995 4.718351 3.511371 2.173253 1.092585 48 H 5.799682 4.243671 2.823010 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736591 6.614951 5.704188 0.000000 20 C 3.596192 2.537573 1.474788 4.229500 0.000000 21 C 4.717043 3.035907 2.503714 3.720472 1.399704 22 C 5.972912 4.412313 3.775664 2.453975 2.420679 23 C 6.317338 5.203704 4.268155 1.436046 2.793456 24 C 5.537447 4.938047 3.764285 2.455228 2.420246 25 C 4.154601 3.755563 2.486373 3.722111 1.399242 26 C 3.866638 6.242943 5.753667 10.278326 6.758714 27 C 4.884787 7.246050 6.565731 10.526857 7.380041 28 C 6.140780 8.539159 7.919687 11.864978 8.761950 29 C 6.585648 8.989623 8.556583 12.904596 9.549832 30 C 5.872361 8.207763 7.956096 12.711686 9.085124 31 C 4.525011 6.841376 6.597611 11.465413 7.750603 32 H 6.780037 7.966957 7.062552 8.828874 7.132768 33 H 5.700989 7.616105 7.188850 11.216999 8.037690 34 H 2.481472 4.224689 3.204928 7.087584 3.796200 35 H 2.119681 4.264085 4.328117 9.794119 5.699110 36 H 3.490837 1.079674 2.207518 6.609674 2.938112 37 H 4.822415 2.754806 2.728487 4.585926 2.160049 38 H 6.860746 5.079424 4.649798 2.673079 3.404079 39 H 6.179348 5.874710 4.633345 2.675294 3.403526 40 H 3.775081 4.020375 2.684437 4.596281 2.149502 41 H 4.907965 7.152632 6.297688 9.772822 6.925321 42 H 7.651335 10.057704 9.634830 13.924534 10.622262 43 H 6.514098 8.762512 8.651956 13.599453 9.855851 44 H 3.363603 5.099494 4.955981 9.799426 6.064702 45 H 2.570054 3.919325 3.501410 8.039200 4.420348 46 H 2.772233 4.812525 4.207015 8.592413 5.106213 47 H 2.698704 4.503834 4.416072 9.461426 5.608345 48 H 3.440161 5.718010 5.414214 10.252412 6.540144 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012313 9.052134 9.014308 7.922927 6.718121 27 C 8.692140 9.598379 9.362287 8.159009 7.080255 28 C 10.075370 10.982267 10.724400 9.501503 8.446419 29 C 10.825140 11.831690 11.701233 10.534195 9.397802 30 C 10.294997 11.401527 11.433193 10.360115 9.134942 31 C 8.937153 10.067603 10.158337 9.135134 7.878165 32 H 7.880212 8.311876 8.044853 7.305131 6.819255 33 H 9.037116 9.991875 10.049965 9.160508 8.115473 34 H 5.110734 5.994686 5.835175 4.726564 3.549369 35 H 6.792843 8.061723 8.388436 7.536653 6.163748 36 H 2.942335 4.260801 5.270694 5.277377 4.277876 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405688 2.155061 1.084010 2.148114 40 H 3.393801 3.871540 3.392017 2.143659 1.083586 41 H 8.256305 9.047667 8.679528 7.423666 6.446607 42 H 11.903493 12.899093 12.741059 11.554613 10.439830 43 H 11.018178 12.176864 12.292350 11.266021 10.008223 44 H 7.000111 8.154151 8.478659 7.726713 6.501409 45 H 5.336841 6.428435 6.730317 6.030476 4.854713 46 H 6.465638 7.451468 7.321067 6.159172 4.928355 47 H 6.815431 7.970585 8.111188 7.135714 5.820639 48 H 7.845780 8.947535 8.940231 7.825720 6.543653 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588961 5.528919 6.322390 7.096228 7.144139 33 H 3.023837 3.480670 3.855759 3.864097 3.446828 34 H 3.197693 3.607136 4.991972 5.875995 5.636104 35 H 2.754822 4.036847 4.995662 5.051038 4.095078 36 H 7.296109 8.320888 9.608744 10.028328 9.201683 37 H 8.305297 9.125396 10.493544 11.128363 10.474023 38 H 10.022482 10.613270 11.997758 12.816781 12.340939 39 H 8.154243 8.206755 9.497248 10.623173 10.590193 40 H 5.914920 6.162793 7.507632 8.508324 8.336459 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742120 3.978629 4.912109 4.969494 4.043580 45 H 3.460850 4.470141 5.690294 6.118078 5.425898 46 H 3.332962 3.680905 4.777379 5.484316 5.256253 47 H 4.013245 4.746118 5.673325 5.998706 5.435542 48 H 2.670725 3.206777 3.962165 4.280347 3.887625 31 32 33 34 35 31 C 0.000000 32 H 6.439367 0.000000 33 H 2.994076 4.160184 0.000000 34 H 4.436749 4.953762 4.880519 0.000000 35 H 2.819287 7.125994 4.743076 3.509945 0.000000 36 H 7.838012 8.775849 8.548824 5.263609 5.209433 37 H 9.094835 8.332771 9.212002 5.639290 6.803560 38 H 10.992824 9.053365 10.825918 7.014365 8.929190 39 H 9.440668 7.360921 9.436486 5.011188 8.075687 40 H 7.137041 6.476285 7.538065 2.776217 5.624061 41 H 3.366582 5.174870 4.046752 3.163920 4.519901 42 H 3.386850 7.860333 4.626259 6.928848 6.059033 43 H 2.134960 7.939563 3.984820 6.557969 4.567208 44 H 2.809863 5.157841 2.720545 3.624600 2.575052 45 H 4.109250 4.588659 3.806998 2.528580 3.066313 46 H 4.263250 7.366482 6.151121 2.671099 3.060887 47 H 4.439924 8.572575 6.761870 3.919025 2.516865 48 H 3.085716 7.837824 5.633281 3.762645 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338274 0.000000 38 H 4.727928 2.459891 0.000000 39 H 6.287887 4.955361 4.299529 0.000000 40 H 4.742973 4.295670 4.955473 2.474565 0.000000 41 H 8.228343 8.801315 10.084834 7.368866 5.484639 42 H 11.092429 12.211503 13.888527 11.603261 9.530801 43 H 9.706872 11.113036 13.084231 11.548874 9.251658 44 H 5.990035 6.998932 8.950014 8.253341 6.082928 45 H 4.825423 5.436141 7.239940 6.608329 4.563919 46 H 5.823888 6.904162 8.479722 6.379578 4.038280 47 H 5.396281 7.008757 8.906571 7.545470 5.146883 48 H 6.716030 8.127202 9.939010 8.087355 5.699876 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460325 5.965951 4.524024 0.000000 45 H 4.538969 7.172949 6.080326 1.773375 0.000000 46 H 3.519519 6.445630 6.091326 4.761693 4.401845 47 H 4.914019 6.919827 6.017098 4.919069 4.847800 48 H 3.562767 5.182933 4.587410 4.429214 4.751767 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5817981161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5393473392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000017 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3100 1634. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3662 3556. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 0.000000399 0.000000079 2 9 0.000000208 0.000000995 0.000000635 3 9 -0.000000328 0.000000861 0.000000055 4 8 -0.000000101 0.000000066 -0.000000275 5 7 0.000000641 -0.000000005 0.000000405 6 7 0.000000459 -0.000000526 0.000000199 7 7 0.000000663 -0.000000370 0.000000546 8 7 -0.000000202 -0.000000127 0.000000046 9 7 -0.000000166 -0.000002059 -0.000001217 10 6 0.000000470 -0.000000340 0.000000697 11 6 0.000000540 0.000000187 0.000000881 12 6 0.000000152 0.000000065 0.000000576 13 6 -0.000000004 0.000000474 0.000000085 14 6 -0.000000257 0.000000369 0.000000123 15 6 -0.000000313 0.000000866 -0.000000072 16 6 -0.000000047 0.000000258 -0.000000058 17 6 0.000000033 -0.000000100 -0.000000116 18 6 -0.000000006 -0.000000326 -0.000000317 19 6 -0.000000269 -0.000001714 -0.000001156 20 6 -0.000000022 -0.000000702 -0.000000388 21 6 0.000000029 -0.000000944 -0.000000506 22 6 0.000000198 -0.000001377 -0.000000687 23 6 -0.000000176 -0.000001362 -0.000000923 24 6 -0.000000216 -0.000001190 -0.000000641 25 6 -0.000000311 -0.000000734 -0.000000615 26 6 -0.000000044 0.000000566 0.000000454 27 6 -0.000000035 0.000000595 0.000000008 28 6 -0.000000166 0.000000862 0.000000252 29 6 -0.000000087 0.000001176 0.000000448 30 6 0.000000046 0.000001235 0.000000640 31 6 -0.000000137 0.000001111 0.000000548 32 1 0.000000647 -0.000000764 0.000000377 33 1 0.000000484 0.000000323 0.000000802 34 1 -0.000000126 -0.000000085 -0.000000103 35 1 -0.000000074 0.000000766 0.000000298 36 1 0.000000073 -0.000000220 -0.000000085 37 1 0.000000146 -0.000000868 -0.000000264 38 1 0.000000108 -0.000001503 -0.000000631 39 1 -0.000000409 -0.000001189 -0.000001029 40 1 -0.000000332 -0.000000570 -0.000000683 41 1 -0.000000216 0.000000354 -0.000000084 42 1 -0.000000143 0.000001391 0.000000556 43 1 0.000000133 0.000001447 0.000000834 44 1 0.000000389 0.000000388 0.000000610 45 1 0.000000375 -0.000000046 0.000000451 46 1 -0.000000541 0.000000526 -0.000000401 47 1 -0.000000563 0.000000853 -0.000000232 48 1 -0.000000467 0.000000989 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002059 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000210 RMS 0.000000052 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.73D-12 DEPred=-1.45D-11 R= 1.89D-01 Trust test= 1.89D-01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00268 0.00291 0.00348 0.00636 0.00797 Eigenvalues --- 0.00977 0.01071 0.01322 0.01451 0.01644 Eigenvalues --- 0.01799 0.01924 0.02008 0.02102 0.02106 Eigenvalues --- 0.02156 0.02166 0.02192 0.02202 0.02204 Eigenvalues --- 0.02216 0.02222 0.02230 0.02243 0.02252 Eigenvalues --- 0.02254 0.02275 0.02277 0.02306 0.02464 Eigenvalues --- 0.02488 0.02863 0.03239 0.03391 0.04226 Eigenvalues --- 0.04658 0.04887 0.05371 0.05502 0.05576 Eigenvalues --- 0.05624 0.05844 0.05980 0.06393 0.06978 Eigenvalues --- 0.07537 0.08164 0.08383 0.09543 0.12637 Eigenvalues --- 0.15212 0.15429 0.15729 0.15970 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16025 0.16054 0.16150 0.16855 0.17307 Eigenvalues --- 0.18514 0.19241 0.20845 0.22024 0.22122 Eigenvalues --- 0.22853 0.22976 0.23106 0.23551 0.24039 Eigenvalues --- 0.24337 0.24617 0.24834 0.24967 0.24995 Eigenvalues --- 0.25025 0.25390 0.25748 0.26058 0.26876 Eigenvalues --- 0.27418 0.29160 0.29513 0.30155 0.31047 Eigenvalues --- 0.31713 0.33039 0.34355 0.34522 0.34596 Eigenvalues --- 0.34634 0.34810 0.34900 0.35088 0.35405 Eigenvalues --- 0.35508 0.35513 0.35554 0.35582 0.35608 Eigenvalues --- 0.35678 0.35925 0.35979 0.36152 0.36514 Eigenvalues --- 0.37684 0.39956 0.40670 0.42381 0.42544 Eigenvalues --- 0.42899 0.43890 0.44729 0.45892 0.46729 Eigenvalues --- 0.46888 0.47141 0.47330 0.47601 0.47895 Eigenvalues --- 0.48049 0.48271 0.49469 0.50411 0.52043 Eigenvalues --- 0.52906 0.53361 0.54015 0.55646 0.59521 Eigenvalues --- 0.64134 0.67904 1.28657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.62320 0.18314 0.14983 0.03674 0.00709 Iteration 1 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91545 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 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D89 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 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=-2.846432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989272 7.925537 6.668334 2 9 0 -2.028221 10.802313 2.837160 3 9 0 2.391099 9.503507 -0.018394 4 8 0 1.075349 8.397840 4.446926 5 7 0 1.119890 11.156093 5.091829 6 7 0 2.129526 10.893377 5.951664 7 7 0 2.733793 12.507414 4.485929 8 7 0 -0.506218 7.357870 6.483806 9 7 0 3.781036 4.284486 11.992080 10 6 0 3.068743 11.728234 5.548385 11 6 0 1.501740 12.113279 4.226192 12 6 0 -0.106908 10.393120 5.136791 13 6 0 -0.065870 9.168146 4.181986 14 6 0 -1.361318 8.310553 4.364267 15 6 0 -1.360252 7.092997 3.428829 16 6 0 -1.492470 7.854023 5.793635 17 6 0 -2.205979 7.239934 8.036159 18 6 0 -0.887114 7.011702 7.763648 19 6 0 2.993952 4.749303 11.278849 20 6 0 0.112625 6.436722 8.682844 21 6 0 -0.104842 6.412669 10.065343 22 6 0 0.834275 5.857835 10.919761 23 6 0 2.016928 5.323390 10.396763 24 6 0 2.249887 5.351636 9.017941 25 6 0 1.301808 5.905276 8.171682 26 6 0 0.050681 9.656701 2.740781 27 6 0 1.176479 9.341460 1.982418 28 6 0 1.295304 9.822052 0.688310 29 6 0 0.326977 10.619212 0.100296 30 6 0 -0.801751 10.940578 0.845836 31 6 0 -0.918478 10.458275 2.137937 32 1 0 4.028443 11.781713 6.042026 33 1 0 0.857850 12.485170 3.442098 34 1 0 0.938961 7.978500 5.313686 35 1 0 -2.220442 8.942250 4.126641 36 1 0 -2.753895 7.027067 8.941793 37 1 0 -1.006055 6.846862 10.484553 38 1 0 0.661445 5.844453 11.989772 39 1 0 3.168326 4.939320 8.616015 40 1 0 1.476605 5.924566 7.102461 41 1 0 1.956729 8.728773 2.413408 42 1 0 0.456139 10.978354 -0.913407 43 1 0 -1.591104 11.560482 0.437711 44 1 0 -0.943931 11.045932 4.885545 45 1 0 -0.221629 10.056347 6.167676 46 1 0 -0.473680 6.482257 3.610611 47 1 0 -2.250301 6.481974 3.596778 48 1 0 -1.354221 7.413453 2.384605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886446 0.000000 3 F 8.726439 5.419547 0.000000 4 O 4.656058 4.243228 4.784641 0.000000 5 N 5.459587 3.888354 5.519184 2.832992 0.000000 6 N 5.960183 5.195699 6.135288 3.098907 1.351925 7 N 7.649181 5.320018 5.424926 4.431766 2.190402 8 N 2.553792 5.242013 7.434838 2.780606 4.359854 9 N 9.350754 12.650774 13.168964 9.009427 10.095254 10 C 7.239775 5.846975 6.033046 4.034644 2.081782 11 C 6.608361 4.013561 5.061461 3.746334 1.345861 12 C 4.091774 3.024431 5.797188 2.419667 1.445401 13 C 4.033893 2.886153 4.877741 1.402122 2.487121 14 C 2.847315 2.997613 5.891646 2.439631 3.844846 15 C 3.720380 3.815138 5.636182 2.944705 5.042363 16 C 1.735117 4.209535 7.182103 2.950095 4.268563 17 C 1.718878 6.304897 9.546346 4.999045 5.921722 18 C 2.540448 6.319900 8.804315 4.095520 5.323783 19 C 8.194161 11.537905 12.271658 7.979225 9.101554 20 C 3.987052 7.603527 9.503061 4.766112 6.015184 21 C 4.706206 8.672657 10.838116 6.074566 6.981109 22 C 6.080258 9.897989 11.634340 6.957538 7.881492 23 C 6.762720 10.174940 11.228930 6.763088 7.935201 24 C 6.292409 9.285157 9.945518 5.617213 7.098097 25 C 4.975427 7.970394 9.011724 4.487534 6.090129 26 C 5.259650 2.375616 3.621336 2.354912 2.986438 27 C 6.427763 3.624194 2.346234 2.640918 3.600629 28 C 7.597043 4.077290 1.342263 4.025414 4.604499 29 C 7.835338 3.615372 2.349358 4.938395 5.082553 30 C 6.912106 2.342801 3.606434 4.791333 4.665576 31 C 5.588153 1.356026 4.063822 3.681327 3.656142 32 H 8.031855 6.921963 6.678309 4.766100 3.123132 33 H 6.782272 3.395198 4.818317 4.214647 2.134648 34 H 4.155586 4.786571 5.732838 0.972481 3.190463 35 H 2.843415 2.271463 6.225965 3.355772 4.121955 36 H 2.455863 7.214265 10.624908 6.061844 6.846700 37 H 4.433984 8.670238 11.353868 6.571964 7.222922 38 H 6.780586 10.751045 12.671876 7.974059 8.718103 39 H 7.115263 9.735191 9.797393 5.807170 7.433993 40 H 4.912882 7.366751 8.021951 3.651022 5.615939 41 H 6.573623 4.512091 2.588929 2.240880 3.710272 42 H 8.869800 4.502199 2.592353 5.981274 6.044420 43 H 7.347678 2.554065 4.505233 5.760736 5.401281 44 H 4.135049 2.330432 6.127815 3.358908 2.077028 45 H 3.528578 3.861681 6.737911 2.719150 2.041216 46 H 4.214373 4.655933 5.523096 2.601610 5.155407 47 H 3.473386 4.392228 6.613753 3.931061 5.953214 48 H 4.613672 3.484746 4.916315 3.335416 5.240004 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441861 6.403669 0.000000 9 N 9.104480 11.182825 7.626751 0.000000 10 C 1.319754 1.359458 5.723237 9.871066 0.000000 11 C 2.204434 1.319378 5.634060 11.260294 2.086134 12 C 2.432265 3.600478 3.344643 9.971284 3.469395 13 C 3.305744 4.368203 2.961314 9.982304 4.271638 14 C 4.623505 5.865013 2.476135 10.041741 5.719102 15 C 5.743355 6.869830 3.183145 10.375444 6.752328 16 C 4.730909 6.420704 1.301997 8.886629 5.989518 17 C 6.040643 8.046852 2.304972 7.760692 7.359113 18 C 5.239351 7.352364 1.379460 6.863597 6.542313 19 C 8.177761 10.315024 6.484463 1.159420 9.030464 20 C 5.602589 7.831852 2.463179 5.388915 6.823750 21 C 6.480084 8.736911 3.725844 4.831307 7.663535 22 C 7.191407 9.445594 4.870803 3.508375 8.264751 23 C 7.127154 9.330704 5.081005 2.595465 8.101549 24 C 6.334622 8.484012 4.247697 3.511229 7.305433 25 C 5.522204 7.695685 2.868434 4.834147 6.626506 26 C 4.020042 4.286163 4.427753 11.329730 4.613306 27 C 4.367111 4.326206 5.198903 11.513038 4.689720 28 C 5.435675 4.868504 6.550225 12.830383 5.513524 29 C 6.128854 5.347134 7.216630 13.909486 6.199103 30 C 5.887622 5.310868 6.686541 13.767507 6.141262 31 C 4.901444 4.801158 5.354348 12.542139 5.398323 32 H 2.098379 2.150395 6.350489 9.574590 1.080539 33 H 3.232474 2.146914 6.115707 12.202395 3.146021 34 H 3.212626 4.941423 1.960333 8.143960 4.318745 35 H 5.104882 6.114239 3.317385 10.935156 6.144798 36 H 6.909198 8.944475 3.347115 7.715655 8.217013 37 H 6.837633 9.056037 4.064104 5.635126 8.049691 38 H 8.006599 10.246820 5.828339 3.487885 9.050161 39 H 6.605200 8.632640 4.888556 3.493141 7.450478 40 H 5.141957 7.194487 2.523626 5.648773 6.215514 41 H 4.151461 4.379189 4.951124 10.715911 4.478998 42 H 7.066586 6.056282 8.291730 14.913564 7.010191 43 H 6.685192 5.999123 7.442727 14.673223 6.918187 44 H 3.256688 3.977596 4.043245 10.887851 4.123887 45 H 2.505036 4.191720 2.731795 9.124658 3.742362 46 H 5.631624 6.881612 3.003833 9.653074 6.619970 47 H 6.647469 7.870051 3.484817 10.568211 7.721673 48 H 6.080319 6.861185 4.186365 11.334235 6.941862 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336639 1.553672 0.000000 14 C 4.762026 2.550966 1.564250 0.000000 15 C 5.833526 3.921584 2.559085 1.535411 0.000000 16 C 5.437227 2.966183 2.521809 1.506226 2.487760 17 C 7.211971 4.770222 4.811727 3.916947 4.686612 18 C 6.651790 4.352366 4.260633 3.669834 4.361322 19 C 10.305086 8.899038 8.902480 8.914164 9.277651 20 C 7.349468 5.317497 5.267852 4.932937 5.495884 21 C 8.317075 6.335189 6.496773 6.138645 6.788388 22 C 9.185856 7.409276 7.560822 7.335595 7.902888 23 C 9.189339 7.607900 7.598923 7.531713 7.942855 24 C 8.321082 6.784864 6.581409 6.591864 6.877762 25 C 7.358408 5.597838 5.332404 5.232018 5.567036 26 C 3.216644 2.511576 1.526219 2.538023 3.006114 27 C 3.580964 3.564147 2.532107 3.629929 3.685471 28 C 4.220065 4.699075 3.806069 4.780683 4.691499 29 C 4.542612 5.060203 4.349726 5.134363 5.134205 30 C 4.255362 4.381188 3.848757 4.428262 4.667725 31 C 3.599626 3.107413 2.563106 3.124958 3.631345 32 H 3.129124 4.455196 5.201334 6.626715 7.605977 33 H 1.080602 2.859968 3.521838 4.816901 5.830582 34 H 4.312280 2.637333 1.925016 2.510565 3.102125 35 H 4.890805 2.755440 2.167089 1.092521 2.155599 36 H 8.137375 5.728428 5.870729 4.953822 5.686770 37 H 8.555190 6.479427 6.781936 6.302897 7.068895 38 H 10.013863 8.260998 8.516891 8.265685 8.884585 39 H 8.574016 7.250938 6.928463 7.068257 7.214793 40 H 6.824495 5.132188 4.629170 4.609171 4.786289 41 H 3.866275 3.800719 2.722467 3.871717 3.835258 42 H 5.366266 6.104459 5.432529 6.186611 6.103302 43 H 4.921774 5.064279 4.697788 5.102223 5.381311 44 H 2.748687 1.090823 2.189078 2.815713 4.233325 45 H 3.312149 1.090551 2.180854 2.756624 4.192754 46 H 5.999137 4.214096 2.776109 2.167617 1.091814 47 H 6.795997 4.718351 3.511372 2.173253 1.092585 48 H 5.799683 4.243670 2.823009 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736591 6.614951 5.704188 0.000000 20 C 3.596193 2.537573 1.474788 4.229500 0.000000 21 C 4.717043 3.035907 2.503715 3.720471 1.399704 22 C 5.972912 4.412313 3.775664 2.453975 2.420679 23 C 6.317338 5.203704 4.268155 1.436046 2.793456 24 C 5.537448 4.938047 3.764285 2.455228 2.420246 25 C 4.154601 3.755563 2.486373 3.722111 1.399242 26 C 3.866637 6.242941 5.753666 10.278327 6.758714 27 C 4.884786 7.246048 6.565730 10.526858 7.380041 28 C 6.140780 8.539157 7.919686 11.864978 8.761950 29 C 6.585648 8.989622 8.556582 12.904597 9.549832 30 C 5.872362 8.207762 7.956097 12.711688 9.085125 31 C 4.525011 6.841374 6.597612 11.465415 7.750605 32 H 6.780039 7.966954 7.062556 8.828889 7.132775 33 H 5.700987 7.616098 7.188849 11.217007 8.037693 34 H 2.481472 4.224688 3.204928 7.087586 3.796201 35 H 2.119681 4.264084 4.328117 9.794120 5.699110 36 H 3.490837 1.079674 2.207518 6.609674 2.938112 37 H 4.822415 2.754806 2.728487 4.585926 2.160049 38 H 6.860746 5.079424 4.649798 2.673079 3.404079 39 H 6.179348 5.874710 4.633345 2.675294 3.403526 40 H 3.775082 4.020375 2.684437 4.596281 2.149502 41 H 4.907963 7.152630 6.297686 9.772823 6.925320 42 H 7.651336 10.057703 9.634830 13.924535 10.622262 43 H 6.514100 8.762512 8.651957 13.599455 9.855853 44 H 3.363600 5.099486 4.955978 9.799428 6.064702 45 H 2.570054 3.919318 3.501408 8.039202 4.420348 46 H 2.772233 4.812527 4.207014 8.592408 5.106210 47 H 2.698705 4.503840 4.416073 9.461425 5.608345 48 H 3.440161 5.718013 5.414213 10.252409 6.540142 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012312 9.052134 9.014309 7.922931 6.718124 27 C 8.692138 9.598377 9.362288 8.159012 7.080258 28 C 10.075368 10.982266 10.724400 9.501505 8.446421 29 C 10.825138 11.831689 11.701234 10.534198 9.397805 30 C 10.294996 11.401527 11.433195 10.360119 9.134946 31 C 8.937152 10.067603 10.158339 9.135139 7.878169 32 H 7.880213 8.311880 8.044866 7.305151 6.819273 33 H 9.037113 9.991875 10.049971 9.160519 8.115483 34 H 5.110733 5.994686 5.835177 4.726569 3.549374 35 H 6.792843 8.061724 8.388437 7.536655 6.163750 36 H 2.942335 4.260802 5.270694 5.277377 4.277875 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256302 9.047664 8.679528 7.423669 6.446610 42 H 11.903492 12.899091 12.741060 11.554616 10.439833 43 H 11.018178 12.176864 12.292352 11.266026 10.008227 44 H 7.000107 8.154148 8.478661 7.726718 6.501414 45 H 5.336837 6.428432 6.730318 6.030481 4.854718 46 H 6.465636 7.451465 7.321063 6.159167 4.928350 47 H 6.815433 7.970586 8.111187 7.135710 5.820636 48 H 7.845779 8.947533 8.940228 7.825716 6.543650 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588962 5.528920 6.322388 7.096225 7.144135 33 H 3.023840 3.480676 3.855764 3.864099 3.446827 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754823 4.036847 4.995663 5.051039 4.095080 36 H 7.296106 8.320886 9.608743 10.028326 9.201681 37 H 8.305293 9.125392 10.493541 11.128359 10.474021 38 H 10.022480 10.613267 11.997755 12.816779 12.340937 39 H 8.154249 8.206760 9.497252 10.623177 10.590198 40 H 5.914926 6.162798 7.507637 8.508329 8.336465 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742121 3.978631 4.912111 4.969497 4.043582 45 H 3.460850 4.470140 5.690293 6.118078 5.425900 46 H 3.332965 3.680907 4.777382 5.484319 5.256257 47 H 4.013245 4.746118 5.673325 5.998707 5.435543 48 H 2.670725 3.206775 3.962165 4.280348 3.887627 31 32 33 34 35 31 C 0.000000 32 H 6.439366 0.000000 33 H 2.994075 4.160185 0.000000 34 H 4.436749 4.953767 4.880522 0.000000 35 H 2.819288 7.125996 4.743075 3.509945 0.000000 36 H 7.838010 8.775843 8.548815 5.263608 5.209432 37 H 9.094832 8.332766 9.211994 5.639287 6.803560 38 H 10.992823 9.053365 10.825915 7.014364 8.929190 39 H 9.440674 7.360949 9.436502 5.011194 8.075689 40 H 7.137047 6.476309 7.538080 2.776225 5.624063 41 H 3.366583 5.174873 4.046759 3.163917 4.519900 42 H 3.386850 7.860329 4.626261 6.928847 6.059034 43 H 2.134960 7.939559 3.984817 6.557969 4.567211 44 H 2.809864 5.157841 2.720544 3.624599 2.575052 45 H 4.109251 4.588659 3.806998 2.528580 3.066315 46 H 4.263254 7.366487 6.151125 2.671098 3.060888 47 H 4.439926 8.572578 6.761870 3.919024 2.516864 48 H 3.085719 7.837825 5.633282 3.762642 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338275 0.000000 38 H 4.727928 2.459891 0.000000 39 H 6.287887 4.955361 4.299529 0.000000 40 H 4.742972 4.295670 4.955472 2.474565 0.000000 41 H 8.228341 8.801310 10.084831 7.368871 5.484644 42 H 11.092427 12.211500 13.888524 11.603266 9.530806 43 H 9.706871 11.113034 13.084230 11.548880 9.251664 44 H 5.990025 6.998924 8.950009 8.253349 6.082935 45 H 4.825415 5.436133 7.239936 6.608337 4.563928 46 H 5.823891 6.904161 8.479720 6.379572 4.038274 47 H 5.396287 7.008761 8.906573 7.545465 5.146878 48 H 6.716033 8.127202 9.939009 8.087351 5.699871 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460326 5.965953 4.524027 0.000000 45 H 4.538968 7.172949 6.080328 1.773375 0.000000 46 H 3.519520 6.445633 6.091330 4.761693 4.401845 47 H 4.914018 6.919828 6.017100 4.919069 4.847801 48 H 3.562764 5.182934 4.587414 4.429215 4.751767 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327631 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5816306184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5391798468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2409 71. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3671 3560. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 0.000000276 0.000000137 2 9 0.000000260 0.000000960 0.000000727 3 9 -0.000000309 0.000000843 0.000000041 4 8 -0.000000026 0.000000005 -0.000000053 5 7 0.000000541 0.000000065 0.000000414 6 7 0.000000427 -0.000000399 0.000000561 7 7 0.000000599 -0.000000303 0.000000603 8 7 -0.000000094 -0.000000005 -0.000000004 9 7 -0.000000100 -0.000002082 -0.000001182 10 6 0.000000519 -0.000000524 0.000000444 11 6 0.000000584 0.000000028 0.000000673 12 6 0.000000198 0.000000055 0.000000515 13 6 -0.000000023 0.000000470 0.000000183 14 6 -0.000000111 0.000000521 0.000000107 15 6 -0.000000428 0.000000830 -0.000000109 16 6 -0.000000085 0.000000246 -0.000000014 17 6 0.000000017 -0.000000205 -0.000000114 18 6 -0.000000050 -0.000000270 -0.000000244 19 6 -0.000000482 -0.000001607 -0.000001330 20 6 -0.000000087 -0.000000670 -0.000000450 21 6 -0.000000010 -0.000000989 -0.000000469 22 6 0.000000194 -0.000001470 -0.000000702 23 6 -0.000000043 -0.000001427 -0.000000806 24 6 -0.000000224 -0.000001078 -0.000000609 25 6 -0.000000231 -0.000000725 -0.000000633 26 6 -0.000000095 0.000000654 0.000000389 27 6 0.000000043 0.000000586 -0.000000048 28 6 -0.000000264 0.000000929 0.000000201 29 6 -0.000000070 0.000001158 0.000000455 30 6 0.000000106 0.000001198 0.000000608 31 6 -0.000000187 0.000001113 0.000000499 32 1 0.000000633 -0.000000776 0.000000397 33 1 0.000000547 0.000000315 0.000000789 34 1 -0.000000120 -0.000000098 -0.000000159 35 1 -0.000000073 0.000000802 0.000000280 36 1 0.000000054 -0.000000253 -0.000000080 37 1 0.000000112 -0.000000923 -0.000000263 38 1 0.000000055 -0.000001547 -0.000000655 39 1 -0.000000382 -0.000001122 -0.000001042 40 1 -0.000000296 -0.000000512 -0.000000685 41 1 -0.000000231 0.000000389 -0.000000083 42 1 -0.000000142 0.000001381 0.000000569 43 1 0.000000116 0.000001441 0.000000856 44 1 0.000000371 0.000000391 0.000000607 45 1 0.000000342 -0.000000057 0.000000418 46 1 -0.000000497 0.000000535 -0.000000386 47 1 -0.000000533 0.000000866 -0.000000225 48 1 -0.000000469 0.000000981 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000709 RMS 0.000000134 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= -9.28D-11 DEPred=-2.85D-12 R= 3.26D+01 Trust test= 3.26D+01 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00029 0.00297 0.00318 0.00442 0.00773 Eigenvalues --- 0.00959 0.01236 0.01376 0.01639 0.01797 Eigenvalues --- 0.01933 0.02015 0.02050 0.02102 0.02107 Eigenvalues --- 0.02157 0.02168 0.02194 0.02203 0.02211 Eigenvalues --- 0.02219 0.02227 0.02234 0.02243 0.02253 Eigenvalues --- 0.02276 0.02278 0.02296 0.02381 0.02479 Eigenvalues --- 0.02525 0.02702 0.03086 0.03768 0.04240 Eigenvalues --- 0.04659 0.05169 0.05405 0.05544 0.05575 Eigenvalues --- 0.05627 0.05859 0.06366 0.06771 0.07082 Eigenvalues --- 0.07959 0.08184 0.09442 0.09742 0.12877 Eigenvalues --- 0.14295 0.15673 0.15747 0.15979 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16014 Eigenvalues --- 0.16027 0.16061 0.16172 0.17223 0.17284 Eigenvalues --- 0.18868 0.19714 0.21640 0.22047 0.22162 Eigenvalues --- 0.22753 0.22972 0.23551 0.23963 0.24194 Eigenvalues --- 0.24513 0.24798 0.24969 0.24990 0.25028 Eigenvalues --- 0.25299 0.25725 0.26117 0.26994 0.27505 Eigenvalues --- 0.29022 0.29448 0.30148 0.30273 0.31249 Eigenvalues --- 0.33045 0.34130 0.34483 0.34561 0.34614 Eigenvalues --- 0.34645 0.34875 0.34931 0.35373 0.35416 Eigenvalues --- 0.35510 0.35539 0.35570 0.35597 0.35657 Eigenvalues --- 0.35819 0.35942 0.36123 0.36320 0.37556 Eigenvalues --- 0.38554 0.39980 0.41663 0.42208 0.42733 Eigenvalues --- 0.42825 0.44293 0.44994 0.45939 0.46734 Eigenvalues --- 0.46911 0.47256 0.47374 0.47716 0.48045 Eigenvalues --- 0.48416 0.48906 0.49618 0.50744 0.51981 Eigenvalues --- 0.52967 0.53287 0.54078 0.55591 0.59552 Eigenvalues --- 0.64002 0.68111 1.28786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.89371337D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.23799 0.84671 -0.11892 0.06067 -0.02645 Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 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Maximum Force 0.000001 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=-9.417981D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989275 7.925530 6.668332 2 9 0 -2.028220 10.802319 2.837162 3 9 0 2.391094 9.503500 -0.018397 4 8 0 1.075347 8.397840 4.446925 5 7 0 1.119894 11.156091 5.091830 6 7 0 2.129525 10.893376 5.951669 7 7 0 2.733801 12.507405 4.485929 8 7 0 -0.506219 7.357872 6.483806 9 7 0 3.781040 4.284497 11.992082 10 6 0 3.068746 11.728229 5.548391 11 6 0 1.501748 12.113273 4.226191 12 6 0 -0.106907 10.393121 5.136792 13 6 0 -0.065871 9.168147 4.181986 14 6 0 -1.361320 8.310555 4.364267 15 6 0 -1.360256 7.093000 3.428828 16 6 0 -1.492472 7.854023 5.793635 17 6 0 -2.205982 7.239927 8.036156 18 6 0 -0.887115 7.011700 7.763647 19 6 0 2.993955 4.749312 11.278850 20 6 0 0.112625 6.436722 8.682844 21 6 0 -0.104846 6.412663 10.065341 22 6 0 0.834272 5.857831 10.919760 23 6 0 2.016930 5.323396 10.396763 24 6 0 2.249892 5.351647 9.017942 25 6 0 1.301812 5.905285 8.171683 26 6 0 0.050679 9.656701 2.740781 27 6 0 1.176475 9.341457 1.982417 28 6 0 1.295301 9.822049 0.688308 29 6 0 0.326976 10.619211 0.100296 30 6 0 -0.801751 10.940581 0.845837 31 6 0 -0.918478 10.458278 2.137938 32 1 0 4.028445 11.781709 6.042034 33 1 0 0.857861 12.485161 3.442093 34 1 0 0.938959 7.978499 5.313684 35 1 0 -2.220443 8.942253 4.126643 36 1 0 -2.753898 7.027056 8.941789 37 1 0 -1.006063 6.846848 10.484551 38 1 0 0.661440 5.844443 11.989770 39 1 0 3.168335 4.939339 8.616017 40 1 0 1.476612 5.924580 7.102462 41 1 0 1.956724 8.728767 2.413406 42 1 0 0.456138 10.978353 -0.913407 43 1 0 -1.591103 11.560488 0.437713 44 1 0 -0.943928 11.045934 4.885546 45 1 0 -0.221627 10.056347 6.167677 46 1 0 -0.473685 6.482258 3.610608 47 1 0 -2.250305 6.481978 3.596777 48 1 0 -1.354225 7.413457 2.384604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886451 0.000000 3 F 8.726438 5.419547 0.000000 4 O 4.656059 4.243228 4.784640 0.000000 5 N 5.459593 3.888354 5.519187 2.832991 0.000000 6 N 5.960188 5.195699 6.135297 3.098911 1.351924 7 N 7.649187 5.320018 5.424928 4.431762 2.190402 8 N 2.553792 5.242014 7.434836 2.780606 4.359851 9 N 9.350753 12.650773 13.168961 9.009426 10.095245 10 C 7.239780 5.846976 6.033056 4.034645 2.081782 11 C 6.608369 4.013561 5.061460 3.746329 1.345861 12 C 4.091781 3.024431 5.797190 2.419667 1.445401 13 C 4.033895 2.886154 4.877741 1.402121 2.487121 14 C 2.847315 2.997615 5.891644 2.439631 3.844847 15 C 3.720376 3.815140 5.636178 2.944706 5.042363 16 C 1.735116 4.209537 7.182101 2.950095 4.268563 17 C 1.718878 6.304901 9.546345 4.999046 5.921727 18 C 2.540448 6.319902 8.804313 4.095520 5.323783 19 C 8.194161 11.537904 12.271656 7.979224 9.101546 20 C 3.987052 7.603528 9.503059 4.766112 6.015182 21 C 4.706205 8.672659 10.838116 6.074568 6.981111 22 C 6.080257 9.897990 11.634340 6.957539 7.881491 23 C 6.762720 10.174940 11.228928 6.763087 7.935195 24 C 6.292409 9.285155 9.945514 5.617209 7.098085 25 C 4.975428 7.970393 9.011719 4.487531 6.090119 26 C 5.259652 2.375616 3.621336 2.354911 2.986439 27 C 6.427763 3.624194 2.346234 2.640917 3.600631 28 C 7.597043 4.077290 1.342262 4.025413 4.604502 29 C 7.835339 3.615372 2.349358 4.938394 5.082555 30 C 6.912109 2.342801 3.606434 4.791333 4.665578 31 C 5.588156 1.356026 4.063822 3.681327 3.656143 32 H 8.031859 6.921964 6.678321 4.766102 3.123132 33 H 6.782280 3.395197 4.818309 4.214640 2.134648 34 H 4.155586 4.786572 5.732837 0.972481 3.190462 35 H 2.843416 2.271465 6.225964 3.355772 4.121955 36 H 2.455862 7.214269 10.624907 6.061845 6.846706 37 H 4.433983 8.670242 11.353871 6.571968 7.222929 38 H 6.780585 10.751048 12.671877 7.974062 8.718105 39 H 7.115263 9.735188 9.797386 5.807164 7.433977 40 H 4.912883 7.366748 8.021944 3.651014 5.615924 41 H 6.573622 4.512091 2.588929 2.240879 3.710275 42 H 8.869801 4.502199 2.592353 5.981274 6.044421 43 H 7.347682 2.554066 4.505233 5.760736 5.401282 44 H 4.135057 2.330432 6.127817 3.358909 2.077029 45 H 3.528585 3.861681 6.737912 2.719150 2.041216 46 H 4.214369 4.655934 5.523091 2.601611 5.155407 47 H 3.473381 4.392230 6.613748 3.931062 5.953214 48 H 4.613668 3.484747 4.916310 3.335416 5.240004 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441858 6.403665 0.000000 9 N 9.104469 11.182810 7.626751 0.000000 10 C 1.319754 1.359458 5.723233 9.871052 0.000000 11 C 2.204434 1.319378 5.634056 11.260283 2.086134 12 C 2.432264 3.600478 3.344642 9.971279 3.469395 13 C 3.305746 4.368202 2.961313 9.982302 4.271640 14 C 4.623507 5.865012 2.476136 10.041741 5.719102 15 C 5.743358 6.869829 3.183147 10.375448 6.752330 16 C 4.730909 6.420704 1.301997 8.886629 5.989518 17 C 6.040645 8.046856 2.304972 7.760692 7.359116 18 C 5.239350 7.352363 1.379460 6.863597 6.542312 19 C 8.177751 10.315011 6.484462 1.159420 9.030451 20 C 5.602585 7.831848 2.463179 5.388915 6.823745 21 C 6.480085 8.736912 3.725844 4.831306 7.663535 22 C 7.191406 9.445592 4.870804 3.508374 8.264748 23 C 7.127146 9.330693 5.081004 2.595464 8.101538 24 C 6.334609 8.483995 4.247697 3.511229 7.305416 25 C 5.522193 7.695671 2.868434 4.834147 6.626492 26 C 4.020046 4.286163 4.427752 11.329728 4.613310 27 C 4.367119 4.326207 5.198901 11.513036 4.689727 28 C 5.435682 4.868506 6.550224 12.830381 5.513532 29 C 6.128860 5.347136 7.216630 13.909483 6.199109 30 C 5.887625 5.310869 6.686541 13.767505 6.141266 31 C 4.901447 4.801159 5.354348 12.542137 5.398326 32 H 2.098379 2.150395 6.350485 9.574574 1.080539 33 H 3.232474 2.146914 6.115703 12.202384 3.146021 34 H 3.212628 4.941419 1.960332 8.143959 4.318745 35 H 5.104883 6.114240 3.317385 10.935155 6.144799 36 H 6.909202 8.944482 3.347115 7.715655 8.217017 37 H 6.837639 9.056045 4.064105 5.635126 8.049697 38 H 8.006601 10.246822 5.828339 3.487885 9.050162 39 H 6.605182 8.632616 4.888555 3.493141 7.450455 40 H 5.141941 7.194467 2.523625 5.648773 6.215495 41 H 4.151470 4.379190 4.951121 10.715909 4.479006 42 H 7.066592 6.056284 8.291729 14.913562 7.010197 43 H 6.685195 5.999125 7.442728 14.673220 6.918190 44 H 3.256687 3.977598 4.043244 10.887846 4.123887 45 H 2.505034 4.191720 2.731793 9.124653 3.742360 46 H 5.631628 6.881609 3.003835 9.653079 6.619972 47 H 6.647471 7.870050 3.484820 10.568216 7.721675 48 H 6.080321 6.861183 4.186366 11.334239 6.941864 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336637 1.553673 0.000000 14 C 4.762026 2.550966 1.564250 0.000000 15 C 5.833523 3.921584 2.559085 1.535411 0.000000 16 C 5.437227 2.966184 2.521809 1.506226 2.487760 17 C 7.211976 4.770226 4.811729 3.916946 4.686610 18 C 6.651790 4.352367 4.260634 3.669834 4.361322 19 C 10.305077 8.899034 8.902478 8.914165 9.277654 20 C 7.349466 5.317496 5.267851 4.932937 5.495885 21 C 8.317077 6.335191 6.496774 6.138646 6.788389 22 C 9.185856 7.409277 7.560823 7.335596 7.902889 23 C 9.189331 7.607896 7.598922 7.531713 7.942858 24 C 8.321068 6.784857 6.581405 6.591864 6.877767 25 C 7.358396 5.597832 5.332401 5.232018 5.567041 26 C 3.216642 2.511577 1.526219 2.538023 3.006113 27 C 3.580962 3.564148 2.532107 3.629928 3.685467 28 C 4.220064 4.699076 3.806069 4.780682 4.691496 29 C 4.542611 5.060203 4.349725 5.134363 5.134203 30 C 4.255362 4.381188 3.848758 4.428262 4.667725 31 C 3.599625 3.107414 2.563106 3.124959 3.631345 32 H 3.129124 4.455196 5.201336 6.626717 7.605980 33 H 1.080602 2.859968 3.521833 4.816899 5.830577 34 H 4.312276 2.637333 1.925015 2.510565 3.102125 35 H 4.890806 2.755441 2.167089 1.092521 2.155599 36 H 8.137382 5.728434 5.870731 4.953822 5.686767 37 H 8.555198 6.479433 6.781940 6.302898 7.068894 38 H 10.013866 8.261001 8.516893 8.265686 8.884586 39 H 8.573996 7.250928 6.928458 7.068256 7.214799 40 H 6.824477 5.132178 4.629164 4.609170 4.786295 41 H 3.866273 3.800721 2.722467 3.871715 3.835254 42 H 5.366266 6.104459 5.432529 6.186610 6.103299 43 H 4.921774 5.064280 4.697788 5.102224 5.381311 44 H 2.748689 1.090823 2.189079 2.815715 4.233326 45 H 3.312150 1.090551 2.180854 2.756624 4.192755 46 H 5.999133 4.214096 2.776109 2.167618 1.091814 47 H 6.795995 4.718352 3.511371 2.173253 1.092585 48 H 5.799680 4.243670 2.823009 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614950 5.704188 0.000000 20 C 3.596193 2.537573 1.474788 4.229500 0.000000 21 C 4.717043 3.035907 2.503715 3.720471 1.399704 22 C 5.972912 4.412313 3.775664 2.453974 2.420679 23 C 6.317338 5.203704 4.268155 1.436046 2.793456 24 C 5.537448 4.938048 3.764285 2.455228 2.420246 25 C 4.154601 3.755563 2.486373 3.722111 1.399242 26 C 3.866637 6.242942 5.753666 10.278325 6.758714 27 C 4.884785 7.246048 6.565729 10.526856 7.380039 28 C 6.140779 8.539157 7.919685 11.864976 8.761949 29 C 6.585648 8.989622 8.556582 12.904595 9.549831 30 C 5.872362 8.207764 7.956098 12.711686 9.085125 31 C 4.525012 6.841377 6.597613 11.465413 7.750605 32 H 6.780039 7.966955 7.062553 8.828874 7.132770 33 H 5.700987 7.616104 7.188849 11.216997 8.037690 34 H 2.481472 4.224688 3.204928 7.087585 3.796201 35 H 2.119682 4.264085 4.328117 9.794119 5.699110 36 H 3.490837 1.079674 2.207518 6.609674 2.938112 37 H 4.822415 2.754805 2.728487 4.585926 2.160049 38 H 6.860746 5.079423 4.649798 2.673079 3.404079 39 H 6.179348 5.874710 4.633345 2.675294 3.403526 40 H 3.775082 4.020376 2.684437 4.596281 2.149502 41 H 4.907961 7.152628 6.297684 9.772820 6.925318 42 H 7.651335 10.057703 9.634829 13.924533 10.622262 43 H 6.514101 8.762515 8.651958 13.599453 9.855853 44 H 3.363602 5.099492 4.955980 9.799424 6.064702 45 H 2.570055 3.919324 3.501410 8.039196 4.420347 46 H 2.772233 4.812525 4.207014 8.592413 5.106213 47 H 2.698705 4.503837 4.416073 9.461430 5.608348 48 H 3.440161 5.718011 5.414213 10.252412 6.540144 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012313 9.052134 9.014308 7.922928 6.718121 27 C 8.692139 9.598378 9.362286 8.159008 7.080254 28 C 10.075369 10.982266 10.724398 9.501501 8.446417 29 C 10.825139 11.831690 11.701232 10.534194 9.397802 30 C 10.294998 11.401528 11.433194 10.360116 9.134944 31 C 8.937154 10.067604 10.158338 9.135136 7.878167 32 H 7.880212 8.311876 8.044853 7.305133 6.819258 33 H 9.037116 9.991875 10.049963 9.160506 8.115472 34 H 5.110735 5.994687 5.835176 4.726565 3.549371 35 H 6.792843 8.061723 8.388436 7.536654 6.163749 36 H 2.942334 4.260801 5.270694 5.277378 4.277876 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256302 9.047665 8.679526 7.423664 6.446605 42 H 11.903493 12.899092 12.741058 11.554612 10.439829 43 H 11.018180 12.176865 12.292351 11.266023 10.008225 44 H 7.000110 8.154149 8.478657 7.726712 6.501408 45 H 5.336840 6.428433 6.730314 6.030474 4.854711 46 H 6.465637 7.451467 7.321067 6.159173 4.928356 47 H 6.815433 7.970587 8.111191 7.135717 5.820643 48 H 7.845780 8.947535 8.940231 7.825720 6.543653 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588966 5.528928 6.322398 7.096232 7.144140 33 H 3.023833 3.480668 3.855756 3.864093 3.446822 34 H 3.197692 3.607133 4.991969 5.875993 5.636103 35 H 2.754823 4.036846 4.995662 5.051040 4.095081 36 H 7.296108 8.320886 9.608743 10.028327 9.201684 37 H 8.305297 9.125395 10.493544 11.128363 10.474025 38 H 10.022482 10.613269 11.997757 12.816780 12.340939 39 H 8.154244 8.206753 9.497246 10.623172 10.590193 40 H 5.914921 6.162791 7.507630 8.508323 8.336460 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378801 2.163071 1.083478 44 H 2.742122 3.978632 4.912113 4.969498 4.043583 45 H 3.460850 4.470141 5.690294 6.118079 5.425900 46 H 3.332964 3.680904 4.777378 5.484316 5.256256 47 H 4.013244 4.746115 5.673322 5.998704 5.435542 48 H 2.670723 3.206771 3.962161 4.280345 3.887626 31 32 33 34 35 31 C 0.000000 32 H 6.439369 0.000000 33 H 2.994070 4.160185 0.000000 34 H 4.436749 4.953768 4.880516 0.000000 35 H 2.819290 7.125997 4.743076 3.509945 0.000000 36 H 7.838013 8.775846 8.548823 5.263609 5.209432 37 H 9.094836 8.332771 9.212003 5.639291 6.803560 38 H 10.992826 9.053365 10.825918 7.014366 8.929190 39 H 9.440670 7.360924 9.436483 5.011189 8.075688 40 H 7.137043 6.476289 7.538063 2.776217 5.624062 41 H 3.366583 5.174883 4.046751 3.163916 4.519899 42 H 3.386850 7.860338 4.626254 6.928846 6.059034 43 H 2.134960 7.939563 3.984814 6.557969 4.567212 44 H 2.809865 5.157840 2.720547 3.624600 2.575053 45 H 4.109251 4.588657 3.806999 2.528579 3.066315 46 H 4.263254 7.366490 6.151118 2.671098 3.060888 47 H 4.439926 8.572580 6.761867 3.919025 2.516864 48 H 3.085718 7.837828 5.633275 3.762642 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338272 0.000000 38 H 4.727928 2.459892 0.000000 39 H 6.287888 4.955361 4.299528 0.000000 40 H 4.742973 4.295670 4.955472 2.474565 0.000000 41 H 8.228340 8.801313 10.084832 7.368864 5.484636 42 H 11.092428 12.211503 13.888526 11.603260 9.530801 43 H 9.706874 11.113038 13.084232 11.548875 9.251661 44 H 5.990031 6.998931 8.950012 8.253340 6.082927 45 H 4.825422 5.436140 7.239938 6.608327 4.563917 46 H 5.823888 6.904161 8.479721 6.379579 4.038281 47 H 5.396283 7.008759 8.906573 7.545474 5.146887 48 H 6.716030 8.127201 9.939010 8.087356 5.699876 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460328 5.965954 4.524027 0.000000 45 H 4.538968 7.172950 6.080328 1.773375 0.000000 46 H 3.519515 6.445631 6.091330 4.761695 4.401845 47 H 4.914013 6.919825 6.017100 4.919070 4.847801 48 H 3.562760 5.182931 4.587413 4.429215 4.751766 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5816535961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5392028209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000000 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1104 310. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3105 1624. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 0.000000340 0.000000202 2 9 0.000000275 0.000000944 0.000000707 3 9 -0.000000090 0.000000802 -0.000000119 4 8 -0.000000063 -0.000000127 0.000000171 5 7 0.000000417 0.000000086 0.000000391 6 7 0.000000573 -0.000000384 0.000000554 7 7 0.000000666 -0.000000002 0.000000795 8 7 -0.000000300 0.000000017 -0.000000437 9 7 -0.000000261 -0.000002020 -0.000001320 10 6 0.000000538 -0.000000687 0.000000388 11 6 0.000000403 -0.000000191 0.000000612 12 6 0.000000185 -0.000000125 0.000000438 13 6 -0.000000091 0.000000689 0.000000037 14 6 -0.000000059 0.000000601 0.000000155 15 6 -0.000000496 0.000000840 -0.000000114 16 6 0.000000055 0.000000116 0.000000032 17 6 -0.000000222 -0.000000056 -0.000000069 18 6 -0.000000033 -0.000000302 -0.000000191 19 6 -0.000000003 -0.000001883 -0.000000909 20 6 -0.000000032 -0.000000676 -0.000000411 21 6 -0.000000016 -0.000000950 -0.000000377 22 6 0.000000043 -0.000001319 -0.000000625 23 6 -0.000000237 -0.000001333 -0.000000849 24 6 -0.000000287 -0.000001123 -0.000000908 25 6 -0.000000149 -0.000000785 -0.000000749 26 6 -0.000000069 0.000000738 0.000000185 27 6 -0.000000183 0.000000656 0.000000110 28 6 -0.000000456 0.000000914 0.000000514 29 6 -0.000000016 0.000001195 0.000000293 30 6 0.000000005 0.000001195 0.000000711 31 6 0.000000141 0.000000832 0.000000696 32 1 0.000000612 -0.000000748 0.000000388 33 1 0.000000587 0.000000350 0.000000797 34 1 -0.000000046 -0.000000021 -0.000000273 35 1 -0.000000031 0.000000756 0.000000306 36 1 0.000000066 -0.000000232 -0.000000014 37 1 0.000000139 -0.000000863 -0.000000244 38 1 0.000000092 -0.000001505 -0.000000623 39 1 -0.000000343 -0.000001216 -0.000001051 40 1 -0.000000325 -0.000000562 -0.000000672 41 1 -0.000000267 0.000000461 -0.000000133 42 1 -0.000000135 0.000001406 0.000000524 43 1 0.000000063 0.000001475 0.000000820 44 1 0.000000430 0.000000353 0.000000625 45 1 0.000000329 0.000000016 0.000000372 46 1 -0.000000508 0.000000546 -0.000000399 47 1 -0.000000502 0.000000859 -0.000000253 48 1 -0.000000458 0.000000922 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000297 RMS 0.000000069 Search for a local minimum. Step number 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= -9.60D-11 DEPred=-9.42D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00103 0.00188 0.00335 0.00407 0.00750 Eigenvalues --- 0.01006 0.01096 0.01389 0.01573 0.01642 Eigenvalues --- 0.01809 0.01955 0.02029 0.02104 0.02128 Eigenvalues --- 0.02160 0.02169 0.02196 0.02201 0.02213 Eigenvalues --- 0.02219 0.02223 0.02228 0.02244 0.02253 Eigenvalues --- 0.02271 0.02276 0.02287 0.02380 0.02463 Eigenvalues --- 0.02490 0.02729 0.03119 0.04022 0.04126 Eigenvalues --- 0.05072 0.05152 0.05290 0.05546 0.05626 Eigenvalues --- 0.05931 0.05976 0.06344 0.06780 0.06971 Eigenvalues --- 0.08131 0.08205 0.09337 0.09781 0.12466 Eigenvalues --- 0.14412 0.15414 0.15792 0.15942 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16012 Eigenvalues --- 0.16022 0.16059 0.16168 0.17247 0.17928 Eigenvalues --- 0.18505 0.19433 0.21859 0.22026 0.22209 Eigenvalues --- 0.22952 0.23018 0.23343 0.23602 0.24153 Eigenvalues --- 0.24669 0.24838 0.24953 0.24990 0.25044 Eigenvalues --- 0.25324 0.25785 0.26222 0.27351 0.27455 Eigenvalues --- 0.28609 0.29316 0.29698 0.30699 0.31547 Eigenvalues --- 0.33043 0.33885 0.34297 0.34538 0.34616 Eigenvalues --- 0.34691 0.34893 0.34909 0.35382 0.35447 Eigenvalues --- 0.35513 0.35519 0.35592 0.35618 0.35646 Eigenvalues --- 0.35921 0.35994 0.36121 0.36421 0.37775 Eigenvalues --- 0.38714 0.39396 0.41198 0.42106 0.42514 Eigenvalues --- 0.42876 0.44110 0.45758 0.46070 0.46681 Eigenvalues --- 0.46888 0.47186 0.47672 0.47727 0.48141 Eigenvalues --- 0.48631 0.48786 0.50588 0.51698 0.52808 Eigenvalues --- 0.52946 0.54002 0.54418 0.59053 0.59696 Eigenvalues --- 0.67540 0.68399 1.29160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.08485168D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.51832 0.16110 0.44808 -0.15865 0.03114 Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 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 0.000004 0.000004 YES Predicted change in Energy=-1.750168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989274 7.925530 6.668333 2 9 0 -2.028223 10.802313 2.837159 3 9 0 2.391097 9.503505 -0.018395 4 8 0 1.075347 8.397842 4.446926 5 7 0 1.119893 11.156093 5.091829 6 7 0 2.129522 10.893378 5.951672 7 7 0 2.733803 12.507404 4.485930 8 7 0 -0.506218 7.357875 6.483808 9 7 0 3.781039 4.284490 11.992080 10 6 0 3.068744 11.728230 5.548394 11 6 0 1.501750 12.113272 4.226189 12 6 0 -0.106909 10.393123 5.136789 13 6 0 -0.065871 9.168148 4.181986 14 6 0 -1.361320 8.310556 4.364268 15 6 0 -1.360256 7.093000 3.428830 16 6 0 -1.492470 7.854025 5.793636 17 6 0 -2.205981 7.239927 8.036157 18 6 0 -0.887114 7.011702 7.763648 19 6 0 2.993955 4.749306 11.278849 20 6 0 0.112626 6.436723 8.682845 21 6 0 -0.104843 6.412664 10.065342 22 6 0 0.834274 5.857831 10.919760 23 6 0 2.016930 5.323393 10.396762 24 6 0 2.249891 5.351644 9.017942 25 6 0 1.301812 5.905284 8.171683 26 6 0 0.050679 9.656701 2.740780 27 6 0 1.176477 9.341460 1.982418 28 6 0 1.295302 9.822050 0.688309 29 6 0 0.326975 10.619210 0.100295 30 6 0 -0.801753 10.940577 0.845835 31 6 0 -0.918480 10.458275 2.137935 32 1 0 4.028442 11.781710 6.042039 33 1 0 0.857866 12.485159 3.442088 34 1 0 0.938960 7.978505 5.313687 35 1 0 -2.220444 8.942254 4.126644 36 1 0 -2.753898 7.027055 8.941789 37 1 0 -1.006060 6.846851 10.484552 38 1 0 0.661442 5.844443 11.989771 39 1 0 3.168333 4.939333 8.616016 40 1 0 1.476611 5.924578 7.102462 41 1 0 1.956727 8.728773 2.413408 42 1 0 0.456137 10.978351 -0.913409 43 1 0 -1.591106 11.560481 0.437708 44 1 0 -0.943928 11.045937 4.885539 45 1 0 -0.221632 10.056352 6.167675 46 1 0 -0.473685 6.482258 3.610610 47 1 0 -2.250306 6.481979 3.596779 48 1 0 -1.354226 7.413457 2.384606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886450 0.000000 3 F 8.726439 5.419547 0.000000 4 O 4.656058 4.243228 4.784640 0.000000 5 N 5.459593 3.888359 5.519184 2.832990 0.000000 6 N 5.960185 5.195703 6.135297 3.098911 1.351925 7 N 7.649187 5.320026 5.424924 4.431760 2.190402 8 N 2.553792 5.242013 7.434837 2.780605 4.359850 9 N 9.350754 12.650776 13.168962 9.009427 10.095251 10 C 7.239778 5.846982 6.033055 4.034644 2.081782 11 C 6.608370 4.013569 5.061454 3.746327 1.345860 12 C 4.091781 3.024432 5.797188 2.419667 1.445401 13 C 4.033895 2.886153 4.877741 1.402122 2.487121 14 C 2.847314 2.997612 5.891646 2.439631 3.844846 15 C 3.720374 3.815135 5.636182 2.944706 5.042363 16 C 1.735117 4.209536 7.182102 2.950094 4.268562 17 C 1.718878 6.304901 9.546346 4.999046 5.921727 18 C 2.540448 6.319902 8.804314 4.095520 5.323783 19 C 8.194161 11.537907 12.271657 7.979225 9.101551 20 C 3.987052 7.603529 9.503060 4.766112 6.015183 21 C 4.706206 8.672661 10.838117 6.074568 6.981112 22 C 6.080258 9.897992 11.634341 6.957540 7.881494 23 C 6.762720 10.174942 11.228929 6.763089 7.935199 24 C 6.292409 9.285157 9.945515 5.617211 7.098090 25 C 4.975427 7.970394 9.011721 4.487532 6.090122 26 C 5.259652 2.375616 3.621336 2.354911 2.986440 27 C 6.427764 3.624194 2.346234 2.640917 3.600630 28 C 7.597044 4.077290 1.342263 4.025413 4.604500 29 C 7.835340 3.615372 2.349358 4.938394 5.082556 30 C 6.912109 2.342801 3.606434 4.791333 4.665580 31 C 5.588156 1.356026 4.063822 3.681327 3.656145 32 H 8.031856 6.921970 6.678322 4.766101 3.123132 33 H 6.782283 3.395206 4.818299 4.214637 2.134648 34 H 4.155587 4.786571 5.732838 0.972481 3.190458 35 H 2.843415 2.271463 6.225967 3.355772 4.121955 36 H 2.455863 7.214270 10.624908 6.061845 6.846707 37 H 4.433984 8.670243 11.353871 6.571967 7.222929 38 H 6.780586 10.751050 12.671877 7.974062 8.718107 39 H 7.115263 9.735190 9.797388 5.807166 7.433983 40 H 4.912882 7.366748 8.021946 3.651016 5.615928 41 H 6.573623 4.512091 2.588929 2.240880 3.710271 42 H 8.869802 4.502199 2.592353 5.981274 6.044422 43 H 7.347682 2.554066 4.505233 5.760736 5.401285 44 H 4.135062 2.330432 6.127811 3.358908 2.077028 45 H 3.528584 3.861679 6.737912 2.719153 2.041216 46 H 4.214367 4.655930 5.523096 2.601612 5.155407 47 H 3.473378 4.392224 6.613753 3.931062 5.953214 48 H 4.613667 3.484742 4.916315 3.335416 5.240004 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441855 6.403662 0.000000 9 N 9.104474 11.182813 7.626751 0.000000 10 C 1.319753 1.359458 5.723229 9.871055 0.000000 11 C 2.204434 1.319378 5.634055 11.260286 2.086133 12 C 2.432265 3.600478 3.344643 9.971286 3.469395 13 C 3.305746 4.368202 2.961313 9.982305 4.271639 14 C 4.623505 5.865012 2.476136 10.041742 5.719101 15 C 5.743357 6.869829 3.183148 10.375447 6.752329 16 C 4.730906 6.420702 1.301997 8.886629 5.989515 17 C 6.040643 8.046856 2.304972 7.760692 7.359114 18 C 5.239347 7.352361 1.379460 6.863597 6.542309 19 C 8.177755 10.315013 6.484463 1.159420 9.030453 20 C 5.602584 7.831847 2.463179 5.388915 6.823743 21 C 6.480083 8.736911 3.725844 4.831307 7.663532 22 C 7.191405 9.445592 4.870803 3.508375 8.264746 23 C 7.127148 9.330695 5.081005 2.595465 8.101539 24 C 6.334613 8.483997 4.247698 3.511229 7.305418 25 C 5.522195 7.695672 2.868434 4.834147 6.626492 26 C 4.020048 4.286165 4.427752 11.329730 4.613312 27 C 4.367119 4.326204 5.198902 11.513037 4.689727 28 C 5.435684 4.868504 6.550224 12.830382 5.513533 29 C 6.128863 5.347139 7.216630 13.909485 6.199113 30 C 5.887629 5.310875 6.686541 13.767508 6.141271 31 C 4.901451 4.801164 5.354348 12.542139 5.398330 32 H 2.098379 2.150394 6.350481 9.574576 1.080539 33 H 3.232474 2.146914 6.115703 12.202388 3.146021 34 H 3.212623 4.941414 1.960332 8.143960 4.318739 35 H 5.104881 6.114241 3.317385 10.935156 6.144798 36 H 6.909200 8.944482 3.347115 7.715655 8.217015 37 H 6.837635 9.056042 4.064104 5.635126 8.049692 38 H 8.006600 10.246821 5.828339 3.487885 9.050159 39 H 6.605188 8.632620 4.888556 3.493141 7.450459 40 H 5.141944 7.194468 2.523625 5.648773 6.215497 41 H 4.151468 4.379184 4.951123 10.715910 4.479002 42 H 7.066595 6.056288 8.291730 14.913564 7.010201 43 H 6.685200 5.999133 7.442727 14.673223 6.918197 44 H 3.256687 3.977597 4.043248 10.887856 4.123886 45 H 2.505034 4.191720 2.731796 9.124663 3.742360 46 H 5.631628 6.881609 3.003836 9.653077 6.619972 47 H 6.647470 7.870050 3.484821 10.568214 7.721674 48 H 6.080322 6.861184 4.186367 11.334237 6.941865 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336637 1.553672 0.000000 14 C 4.762025 2.550965 1.564250 0.000000 15 C 5.833523 3.921583 2.559085 1.535411 0.000000 16 C 5.437227 2.966184 2.521809 1.506225 2.487760 17 C 7.211977 4.770229 4.811730 3.916946 4.686609 18 C 6.651790 4.352369 4.260635 3.669834 4.361321 19 C 10.305080 8.899040 8.902481 8.914165 9.277653 20 C 7.349466 5.317500 5.267853 4.932937 5.495885 21 C 8.317078 6.335195 6.496776 6.138646 6.788388 22 C 9.185857 7.409282 7.560825 7.335596 7.902888 23 C 9.189333 7.607902 7.598924 7.531713 7.942857 24 C 8.321071 6.784863 6.581408 6.591865 6.877765 25 C 7.358398 5.597837 5.332403 5.232018 5.567039 26 C 3.216642 2.511576 1.526218 2.538023 3.006113 27 C 3.580957 3.564146 2.532107 3.629929 3.685470 28 C 4.220060 4.699074 3.806069 4.780683 4.691499 29 C 4.542611 5.060202 4.349725 5.134364 5.134204 30 C 4.255365 4.381188 3.848757 4.428262 4.667723 31 C 3.599629 3.107413 2.563106 3.124958 3.631342 32 H 3.129124 4.455196 5.201336 6.626715 7.605980 33 H 1.080602 2.859968 3.521832 4.816899 5.830576 34 H 4.312271 2.637332 1.925016 2.510566 3.102128 35 H 4.890807 2.755439 2.167089 1.092521 2.155599 36 H 8.137385 5.728437 5.870732 4.953821 5.686765 37 H 8.555198 6.479435 6.781940 6.302898 7.068894 38 H 10.013867 8.261005 8.516895 8.265686 8.884586 39 H 8.574000 7.250935 6.928461 7.068257 7.214797 40 H 6.824479 5.132183 4.629167 4.609170 4.786293 41 H 3.866266 3.800719 2.722467 3.871718 3.835259 42 H 5.366266 6.104458 5.432529 6.186611 6.103300 43 H 4.921780 5.064279 4.697788 5.102223 5.381308 44 H 2.748689 1.090823 2.189078 2.815715 4.233325 45 H 3.312149 1.090551 2.180855 2.756623 4.192755 46 H 5.999133 4.214097 2.776110 2.167618 1.091814 47 H 6.795995 4.718351 3.511372 2.173253 1.092585 48 H 5.799680 4.243669 2.823008 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736591 6.614951 5.704188 0.000000 20 C 3.596193 2.537573 1.474788 4.229500 0.000000 21 C 4.717044 3.035908 2.503715 3.720471 1.399704 22 C 5.972912 4.412313 3.775664 2.453974 2.420679 23 C 6.317338 5.203704 4.268155 1.436046 2.793456 24 C 5.537448 4.938047 3.764285 2.455228 2.420246 25 C 4.154601 3.755563 2.486373 3.722111 1.399242 26 C 3.866637 6.242942 5.753667 10.278328 6.758715 27 C 4.884786 7.246049 6.565730 10.526858 7.380040 28 C 6.140779 8.539158 7.919686 11.864977 8.761950 29 C 6.585649 8.989623 8.556583 12.904597 9.549832 30 C 5.872362 8.207765 7.956098 12.711688 9.085126 31 C 4.525012 6.841377 6.597613 11.465416 7.750606 32 H 6.780036 7.966952 7.062549 8.828876 7.132766 33 H 5.700988 7.616107 7.188851 11.217001 8.037692 34 H 2.481472 4.224689 3.204928 7.087586 3.796201 35 H 2.119681 4.264084 4.328117 9.794120 5.699110 36 H 3.490837 1.079674 2.207517 6.609674 2.938111 37 H 4.822415 2.754806 2.728487 4.585926 2.160049 38 H 6.860746 5.079424 4.649798 2.673078 3.404079 39 H 6.179348 5.874710 4.633345 2.675294 3.403526 40 H 3.775081 4.020375 2.684437 4.596281 2.149502 41 H 4.907962 7.152630 6.297685 9.772822 6.925319 42 H 7.651336 10.057704 9.634830 13.924534 10.622262 43 H 6.514101 8.762515 8.651959 13.599456 9.855854 44 H 3.363606 5.099498 4.955986 9.799433 6.064709 45 H 2.570054 3.919326 3.501413 8.039206 4.420353 46 H 2.772232 4.812523 4.207013 8.592411 5.106212 47 H 2.698705 4.503835 4.416073 9.461428 5.608347 48 H 3.440160 5.718009 5.414213 10.252411 6.540143 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012314 9.052136 9.014309 7.922930 6.718123 27 C 8.692140 9.598378 9.362287 8.159010 7.080255 28 C 10.075370 10.982267 10.724399 9.501503 8.446419 29 C 10.825140 11.831691 11.701234 10.534196 9.397803 30 C 10.294999 11.401530 11.433195 10.360118 9.134945 31 C 8.937155 10.067606 10.158340 9.135138 7.878168 32 H 7.880207 8.311872 8.044853 7.305134 6.819258 33 H 9.037118 9.991878 10.049966 9.160509 8.115474 34 H 5.110735 5.994687 5.835177 4.726567 3.549372 35 H 6.792843 8.061724 8.388437 7.536655 6.163749 36 H 2.942335 4.260802 5.270693 5.277377 4.277875 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256303 9.047665 8.679527 7.423666 6.446607 42 H 11.903494 12.899093 12.741060 11.554614 10.439831 43 H 11.018181 12.176867 12.292353 11.266025 10.008226 44 H 7.000117 8.154157 8.478666 7.726721 6.501416 45 H 5.336845 6.428440 6.730323 6.030484 4.854719 46 H 6.465636 7.451466 7.321065 6.159171 4.928354 47 H 6.815433 7.970586 8.111190 7.135715 5.820641 48 H 7.845779 8.947534 8.940230 7.825719 6.543652 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588969 5.528929 6.322400 7.096237 7.144146 33 H 3.023832 3.480661 3.855749 3.864090 3.446825 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754824 4.036848 4.995664 5.051041 4.095081 36 H 7.296109 8.320887 9.608744 10.028329 9.201685 37 H 8.305297 9.125395 10.493544 11.128363 10.474025 38 H 10.022483 10.613270 11.997757 12.816782 12.340941 39 H 8.154246 8.206755 9.497248 10.623174 10.590195 40 H 5.914922 6.162793 7.507632 8.508324 8.336461 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742118 3.978628 4.912107 4.969492 4.043578 45 H 3.460850 4.470141 5.690293 6.118078 5.425899 46 H 3.332964 3.680907 4.777381 5.484317 5.256255 47 H 4.013244 4.746118 5.673325 5.998705 5.435540 48 H 2.670723 3.206775 3.962164 4.280346 3.887624 31 32 33 34 35 31 C 0.000000 32 H 6.439374 0.000000 33 H 2.994074 4.160185 0.000000 34 H 4.436749 4.953762 4.880512 0.000000 35 H 2.819289 7.125996 4.743078 3.509945 0.000000 36 H 7.838013 8.775843 8.548828 5.263609 5.209432 37 H 9.094837 8.332764 9.212005 5.639290 6.803560 38 H 10.992827 9.053360 10.825921 7.014366 8.929191 39 H 9.440672 7.360928 9.436487 5.011192 8.075688 40 H 7.137044 6.476290 7.538064 2.776221 5.624062 41 H 3.366583 5.174881 4.046742 3.163917 4.519902 42 H 3.386850 7.860343 4.626252 6.928847 6.059035 43 H 2.134960 7.939571 3.984820 6.557969 4.567212 44 H 2.809861 5.157840 2.720546 3.624600 2.575053 45 H 4.109250 4.588657 3.806999 2.528581 3.066312 46 H 4.263252 7.366490 6.151117 2.671103 3.060888 47 H 4.439923 8.572580 6.761867 3.919028 2.516864 48 H 3.085715 7.837829 5.633275 3.762645 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338275 0.000000 38 H 4.727928 2.459892 0.000000 39 H 6.287887 4.955361 4.299528 0.000000 40 H 4.742972 4.295669 4.955472 2.474565 0.000000 41 H 8.228341 8.801313 10.084833 7.368866 5.484638 42 H 11.092429 12.211504 13.888527 11.603262 9.530802 43 H 9.706875 11.113039 13.084235 11.548877 9.251661 44 H 5.990039 6.998938 8.950020 8.253348 6.082934 45 H 4.825424 5.436143 7.239945 6.608337 4.563926 46 H 5.823885 6.904160 8.479720 6.379577 4.038279 47 H 5.396281 7.008759 8.906573 7.545472 5.146885 48 H 6.716029 8.127201 9.939010 8.087354 5.699874 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460324 5.965949 4.524024 0.000000 45 H 4.538969 7.172949 6.080327 1.773376 0.000000 46 H 3.519521 6.445631 6.091328 4.761695 4.401847 47 H 4.914019 6.919826 6.017097 4.919069 4.847801 48 H 3.562765 5.182932 4.587410 4.429213 4.751766 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5815739832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5391232125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3080 1616. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3252 2626. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 2 cycles NFock= 2 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 0.000000110 0.000000302 0.000000212 2 9 0.000000225 0.000001028 0.000000732 3 9 -0.000000200 0.000000796 -0.000000060 4 8 -0.000000121 0.000000083 0.000000132 5 7 0.000000409 -0.000000130 0.000000504 6 7 0.000000468 -0.000000404 0.000000369 7 7 0.000000684 -0.000000155 0.000000733 8 7 -0.000000121 -0.000000102 -0.000000497 9 7 -0.000000212 -0.000002056 -0.000001248 10 6 0.000000649 -0.000000509 0.000000470 11 6 0.000000311 -0.000000011 0.000000618 12 6 0.000000298 0.000000214 0.000000382 13 6 0.000000004 0.000000402 0.000000165 14 6 -0.000000068 0.000000694 0.000000146 15 6 -0.000000574 0.000000732 -0.000000218 16 6 -0.000000207 0.000000234 0.000000052 17 6 -0.000000172 -0.000000067 0.000000000 18 6 -0.000000101 -0.000000299 -0.000000156 19 6 -0.000000131 -0.000001746 -0.000001076 20 6 -0.000000113 -0.000000661 -0.000000476 21 6 -0.000000004 -0.000000999 -0.000000218 22 6 -0.000000101 -0.000001274 -0.000000600 23 6 -0.000000099 -0.000001422 -0.000000805 24 6 -0.000000279 -0.000001089 -0.000000947 25 6 -0.000000030 -0.000000820 -0.000000771 26 6 0.000000041 0.000000730 0.000000075 27 6 -0.000000350 0.000000640 0.000000224 28 6 -0.000000276 0.000000881 0.000000326 29 6 -0.000000060 0.000001205 0.000000372 30 6 -0.000000036 0.000001248 0.000000732 31 6 0.000000246 0.000000774 0.000000607 32 1 0.000000621 -0.000000787 0.000000402 33 1 0.000000596 0.000000351 0.000000848 34 1 -0.000000091 -0.000000066 -0.000000334 35 1 0.000000019 0.000000674 0.000000334 36 1 0.000000031 -0.000000214 -0.000000019 37 1 0.000000136 -0.000000890 -0.000000245 38 1 0.000000066 -0.000001508 -0.000000632 39 1 -0.000000319 -0.000001188 -0.000001066 40 1 -0.000000305 -0.000000553 -0.000000667 41 1 -0.000000268 0.000000418 -0.000000130 42 1 -0.000000107 0.000001408 0.000000499 43 1 0.000000071 0.000001499 0.000000840 44 1 0.000000434 0.000000279 0.000000761 45 1 0.000000315 -0.000000033 0.000000334 46 1 -0.000000476 0.000000553 -0.000000373 47 1 -0.000000452 0.000000898 -0.000000248 48 1 -0.000000459 0.000000940 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000247 RMS 0.000000056 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= 1.41D-10 DEPred=-1.75D-12 R=-8.08D+01 Trust test=-8.08D+01 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00180 0.00312 0.00343 0.00410 0.00796 Eigenvalues --- 0.01029 0.01091 0.01406 0.01631 0.01791 Eigenvalues --- 0.01812 0.01968 0.02033 0.02104 0.02127 Eigenvalues --- 0.02159 0.02171 0.02190 0.02204 0.02212 Eigenvalues --- 0.02215 0.02222 0.02241 0.02244 0.02255 Eigenvalues --- 0.02261 0.02279 0.02306 0.02429 0.02488 Eigenvalues --- 0.02715 0.03026 0.03497 0.03929 0.04427 Eigenvalues --- 0.04714 0.05167 0.05344 0.05553 0.05618 Eigenvalues --- 0.05866 0.06035 0.06344 0.06754 0.07212 Eigenvalues --- 0.08128 0.08249 0.09409 0.10252 0.12727 Eigenvalues --- 0.14923 0.15593 0.15832 0.15940 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16012 0.16013 Eigenvalues --- 0.16039 0.16074 0.16252 0.16953 0.18287 Eigenvalues --- 0.18763 0.19300 0.21951 0.22188 0.22258 Eigenvalues --- 0.22846 0.23041 0.23438 0.23767 0.24244 Eigenvalues --- 0.24725 0.24920 0.24951 0.24998 0.25087 Eigenvalues --- 0.25414 0.25764 0.26139 0.27078 0.27591 Eigenvalues --- 0.28672 0.29165 0.29910 0.30694 0.30869 Eigenvalues --- 0.32959 0.33579 0.34047 0.34509 0.34612 Eigenvalues --- 0.34673 0.34811 0.34918 0.35228 0.35377 Eigenvalues --- 0.35383 0.35510 0.35556 0.35572 0.35680 Eigenvalues --- 0.35737 0.35928 0.36092 0.36208 0.36373 Eigenvalues --- 0.37790 0.39358 0.40387 0.41898 0.42630 Eigenvalues --- 0.43336 0.44423 0.45657 0.45921 0.46579 Eigenvalues --- 0.46983 0.47226 0.47578 0.47645 0.48059 Eigenvalues --- 0.48413 0.48840 0.50512 0.51561 0.52257 Eigenvalues --- 0.52845 0.53760 0.54104 0.59413 0.59598 Eigenvalues --- 0.64370 0.69505 1.28051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.67540096D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22596 0.32980 0.11020 0.53358 -0.19954 Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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-3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.862289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989274 7.925534 6.668334 2 9 0 -2.028221 10.802315 2.837161 3 9 0 2.391096 9.503500 -0.018397 4 8 0 1.075348 8.397841 4.446927 5 7 0 1.119893 11.156093 5.091828 6 7 0 2.129523 10.893381 5.951671 7 7 0 2.733801 12.507407 4.485928 8 7 0 -0.506219 7.357874 6.483808 9 7 0 3.781038 4.284488 11.992079 10 6 0 3.068744 11.728233 5.548391 11 6 0 1.501748 12.113273 4.226187 12 6 0 -0.106908 10.393123 5.136790 13 6 0 -0.065870 9.168148 4.181987 14 6 0 -1.361319 8.310556 4.364268 15 6 0 -1.360254 7.093000 3.428831 16 6 0 -1.492471 7.854025 5.793637 17 6 0 -2.205981 7.239930 8.036158 18 6 0 -0.887114 7.011702 7.763649 19 6 0 2.993954 4.749305 11.278848 20 6 0 0.112625 6.436723 8.682845 21 6 0 -0.104845 6.412661 10.065342 22 6 0 0.834272 5.857827 10.919760 23 6 0 2.016929 5.323391 10.396762 24 6 0 2.249892 5.351646 9.017941 25 6 0 1.301813 5.905286 8.171683 26 6 0 0.050680 9.656701 2.740780 27 6 0 1.176477 9.341457 1.982417 28 6 0 1.295301 9.822048 0.688308 29 6 0 0.326975 10.619209 0.100295 30 6 0 -0.801752 10.940578 0.845836 31 6 0 -0.918478 10.458276 2.137937 32 1 0 4.028441 11.781715 6.042036 33 1 0 0.857863 12.485160 3.442087 34 1 0 0.938959 7.978502 5.313687 35 1 0 -2.220443 8.942254 4.126643 36 1 0 -2.753897 7.027060 8.941791 37 1 0 -1.006063 6.846846 10.484552 38 1 0 0.661439 5.844437 11.989770 39 1 0 3.168334 4.939338 8.616016 40 1 0 1.476613 5.924582 7.102463 41 1 0 1.956727 8.728770 2.413407 42 1 0 0.456137 10.978350 -0.913409 43 1 0 -1.591104 11.560483 0.437710 44 1 0 -0.943928 11.045936 4.885541 45 1 0 -0.221631 10.056352 6.167676 46 1 0 -0.473683 6.482259 3.610611 47 1 0 -2.250303 6.481978 3.596780 48 1 0 -1.354224 7.413456 2.384606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886449 0.000000 3 F 8.726438 5.419547 0.000000 4 O 4.656058 4.243228 4.784641 0.000000 5 N 5.459591 3.888355 5.519187 2.832991 0.000000 6 N 5.960185 5.195700 6.135299 3.098912 1.351925 7 N 7.649186 5.320020 5.424927 4.431762 2.190402 8 N 2.553792 5.242013 7.434837 2.780606 4.359853 9 N 9.350754 12.650775 13.168962 9.009426 10.095252 10 C 7.239777 5.846977 6.033057 4.034645 2.081782 11 C 6.608368 4.013563 5.061457 3.746328 1.345860 12 C 4.091780 3.024430 5.797189 2.419667 1.445401 13 C 4.033895 2.886153 4.877742 1.402122 2.487121 14 C 2.847315 2.997613 5.891645 2.439631 3.844846 15 C 3.720377 3.815137 5.636179 2.944706 5.042362 16 C 1.735116 4.209536 7.182102 2.950094 4.268563 17 C 1.718878 6.304900 9.546346 4.999046 5.921727 18 C 2.540448 6.319902 8.804314 4.095520 5.323784 19 C 8.194162 11.537906 12.271657 7.979224 9.101553 20 C 3.987052 7.603528 9.503060 4.766112 6.015185 21 C 4.706206 8.672661 10.838118 6.074569 6.981116 22 C 6.080258 9.897992 11.634342 6.957540 7.881497 23 C 6.762721 10.174941 11.228929 6.763088 7.935201 24 C 6.292409 9.285155 9.945514 5.617209 7.098090 25 C 4.975428 7.970392 9.011719 4.487530 6.090121 26 C 5.259652 2.375615 3.621336 2.354912 2.986439 27 C 6.427763 3.624194 2.346234 2.640918 3.600631 28 C 7.597043 4.077290 1.342263 4.025414 4.604502 29 C 7.835339 3.615372 2.349358 4.938395 5.082555 30 C 6.912108 2.342801 3.606434 4.791333 4.665578 31 C 5.588155 1.356026 4.063822 3.681327 3.656143 32 H 8.031856 6.921965 6.678324 4.766102 3.123132 33 H 6.782280 3.395200 4.818303 4.214638 2.134648 34 H 4.155586 4.786571 5.732838 0.972481 3.190462 35 H 2.843416 2.271463 6.225965 3.355772 4.121954 36 H 2.455863 7.214268 10.624908 6.061845 6.846706 37 H 4.433984 8.670245 11.353873 6.571969 7.222934 38 H 6.780586 10.751051 12.671879 7.974063 8.718112 39 H 7.115263 9.735187 9.797386 5.807163 7.433981 40 H 4.912883 7.366746 8.021943 3.651013 5.615925 41 H 6.573623 4.512091 2.588929 2.240881 3.710274 42 H 8.869801 4.502199 2.592353 5.981275 6.044422 43 H 7.347680 2.554066 4.505233 5.760737 5.401282 44 H 4.135058 2.330430 6.127814 3.358908 2.077028 45 H 3.528583 3.861678 6.737913 2.719152 2.041216 46 H 4.214370 4.655932 5.523092 2.601610 5.155406 47 H 3.473381 4.392227 6.613750 3.931061 5.953214 48 H 4.613669 3.484745 4.916312 3.335417 5.240004 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441859 6.403666 0.000000 9 N 9.104477 11.182818 7.626751 0.000000 10 C 1.319753 1.359458 5.723233 9.871060 0.000000 11 C 2.204434 1.319378 5.634057 11.260289 2.086134 12 C 2.432265 3.600478 3.344644 9.971286 3.469395 13 C 3.305746 4.368201 2.961314 9.982304 4.271639 14 C 4.623506 5.865012 2.476136 10.041741 5.719102 15 C 5.743358 6.869828 3.183146 10.375445 6.752329 16 C 4.730908 6.420703 1.301997 8.886629 5.989517 17 C 6.040644 8.046856 2.304972 7.760692 7.359115 18 C 5.239350 7.352363 1.379460 6.863597 6.542312 19 C 8.177758 10.315018 6.484463 1.159420 9.030458 20 C 5.602588 7.831850 2.463179 5.388915 6.823747 21 C 6.480089 8.736916 3.725845 4.831306 7.663539 22 C 7.191411 9.445598 4.870804 3.508374 8.264753 23 C 7.127152 9.330699 5.081005 2.595464 8.101544 24 C 6.334614 8.483998 4.247697 3.511229 7.305420 25 C 5.522196 7.695673 2.868434 4.834147 6.626494 26 C 4.020047 4.286164 4.427753 11.329730 4.613311 27 C 4.367120 4.326206 5.198902 11.513037 4.689728 28 C 5.435684 4.868505 6.550224 12.830382 5.513533 29 C 6.128862 5.347137 7.216630 13.909485 6.199112 30 C 5.887627 5.310871 6.686541 13.767507 6.141268 31 C 4.901448 4.801161 5.354348 12.542139 5.398327 32 H 2.098379 2.150394 6.350486 9.574583 1.080539 33 H 3.232474 2.146914 6.115704 12.202391 3.146021 34 H 3.212628 4.941418 1.960332 8.143960 4.318744 35 H 5.104882 6.114240 3.317385 10.935156 6.144798 36 H 6.909200 8.944481 3.347115 7.715655 8.217015 37 H 6.837643 9.056049 4.064106 5.635126 8.049701 38 H 8.006607 10.246829 5.828339 3.487885 9.050168 39 H 6.605187 8.632619 4.888555 3.493141 7.450460 40 H 5.141942 7.194467 2.523624 5.648773 6.215495 41 H 4.151471 4.379187 4.951123 10.715910 4.479006 42 H 7.066594 6.056286 8.291730 14.913564 7.010200 43 H 6.685196 5.999128 7.442727 14.673222 6.918192 44 H 3.256687 3.977597 4.043247 10.887855 4.123886 45 H 2.505034 4.191720 2.731797 9.124662 3.742361 46 H 5.631628 6.881608 3.003834 9.653075 6.619972 47 H 6.647471 7.870049 3.484818 10.568211 7.721674 48 H 6.080322 6.861183 4.186366 11.334236 6.941865 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336636 1.553672 0.000000 14 C 4.762025 2.550965 1.564250 0.000000 15 C 5.833522 3.921583 2.559085 1.535411 0.000000 16 C 5.437227 2.966184 2.521810 1.506226 2.487760 17 C 7.211976 4.770227 4.811729 3.916947 4.686610 18 C 6.651791 4.352369 4.260634 3.669834 4.361321 19 C 10.305083 8.899040 8.902480 8.914165 9.277651 20 C 7.349468 5.317500 5.267852 4.932937 5.495884 21 C 8.317082 6.335196 6.496776 6.138646 6.788387 22 C 9.185861 7.409283 7.560825 7.335597 7.902887 23 C 9.189336 7.607902 7.598924 7.531713 7.942856 24 C 8.321071 6.784861 6.581406 6.591864 6.877764 25 C 7.358397 5.597835 5.332401 5.232017 5.567038 26 C 3.216641 2.511576 1.526219 2.538023 3.006112 27 C 3.580959 3.564147 2.532108 3.629928 3.685468 28 C 4.220062 4.699075 3.806069 4.780682 4.691497 29 C 4.542610 5.060203 4.349725 5.134363 5.134203 30 C 4.255362 4.381187 3.848757 4.428261 4.667723 31 C 3.599626 3.107413 2.563106 3.124958 3.631343 32 H 3.129124 4.455196 5.201337 6.626716 7.605980 33 H 1.080602 2.859968 3.521832 4.816898 5.830575 34 H 4.312275 2.637333 1.925016 2.510565 3.102125 35 H 4.890805 2.755440 2.167089 1.092521 2.155599 36 H 8.137383 5.728435 5.870731 4.953822 5.686767 37 H 8.555203 6.479439 6.781942 6.302899 7.068894 38 H 10.013872 8.261007 8.516896 8.265687 8.884585 39 H 8.573999 7.250931 6.928459 7.068255 7.214795 40 H 6.824477 5.132179 4.629164 4.609169 4.786292 41 H 3.866269 3.800721 2.722467 3.871717 3.835256 42 H 5.366265 6.104459 5.432529 6.186610 6.103299 43 H 4.921775 5.064278 4.697788 5.102223 5.381309 44 H 2.748689 1.090823 2.189078 2.815714 4.233325 45 H 3.312150 1.090551 2.180855 2.756624 4.192755 46 H 5.999131 4.214096 2.776109 2.167617 1.091814 47 H 6.795994 4.718351 3.511371 2.173253 1.092585 48 H 5.799679 4.243670 2.823009 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614951 5.704188 0.000000 20 C 3.596193 2.537573 1.474788 4.229500 0.000000 21 C 4.717044 3.035907 2.503715 3.720471 1.399704 22 C 5.972912 4.412313 3.775664 2.453974 2.420679 23 C 6.317338 5.203705 4.268155 1.436046 2.793456 24 C 5.537447 4.938048 3.764285 2.455228 2.420246 25 C 4.154601 3.755564 2.486373 3.722111 1.399242 26 C 3.866637 6.242942 5.753667 10.278327 6.758715 27 C 4.884786 7.246048 6.565730 10.526857 7.380040 28 C 6.140779 8.539158 7.919686 11.864977 8.761950 29 C 6.585648 8.989623 8.556583 12.904596 9.549832 30 C 5.872362 8.207764 7.956098 12.711687 9.085126 31 C 4.525012 6.841376 6.597613 11.465415 7.750606 32 H 6.780038 7.966954 7.062553 8.828882 7.132771 33 H 5.700988 7.616105 7.188851 11.217003 8.037693 34 H 2.481471 4.224688 3.204928 7.087586 3.796200 35 H 2.119682 4.264085 4.328118 9.794120 5.699111 36 H 3.490837 1.079674 2.207518 6.609675 2.938112 37 H 4.822416 2.754806 2.728487 4.585926 2.160049 38 H 6.860747 5.079424 4.649799 2.673079 3.404079 39 H 6.179348 5.874711 4.633345 2.675294 3.403526 40 H 3.775081 4.020376 2.684437 4.596281 2.149502 41 H 4.907962 7.152630 6.297686 9.772821 6.925319 42 H 7.651335 10.057704 9.634830 13.924534 10.622262 43 H 6.514100 8.762514 8.651958 13.599455 9.855854 44 H 3.363604 5.099495 4.955984 9.799432 6.064707 45 H 2.570055 3.919325 3.501413 8.039205 4.420353 46 H 2.772233 4.812524 4.207013 8.592409 5.106211 47 H 2.698704 4.503836 4.416072 9.461425 5.608345 48 H 3.440160 5.718010 5.414213 10.252410 6.540143 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012315 9.052136 9.014309 7.922928 6.718121 27 C 8.692141 9.598379 9.362287 8.159009 7.080254 28 C 10.075371 10.982268 10.724399 9.501501 8.446417 29 C 10.825141 11.831692 11.701233 10.534194 9.397802 30 C 10.295000 11.401530 11.433195 10.360116 9.134943 31 C 8.937156 10.067606 10.158339 9.135136 7.878166 32 H 7.880215 8.311881 8.044859 7.305138 6.819261 33 H 9.037121 9.991881 10.049968 9.160508 8.115473 34 H 5.110736 5.994688 5.835177 4.726566 3.549370 35 H 6.792845 8.061725 8.388437 7.536654 6.163749 36 H 2.942334 4.260801 5.270694 5.277378 4.277876 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256304 9.047666 8.679527 7.423664 6.446605 42 H 11.903495 12.899094 12.741059 11.554613 10.439829 43 H 11.018182 12.176868 12.292352 11.266023 10.008224 44 H 7.000117 8.154157 8.478665 7.726718 6.501413 45 H 5.336847 6.428441 6.730322 6.030481 4.854717 46 H 6.465635 7.451464 7.321064 6.159170 4.928353 47 H 6.815431 7.970584 8.111187 7.135713 5.820639 48 H 7.845779 8.947533 8.940229 7.825717 6.543651 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588968 5.528930 6.322400 7.096235 7.144143 33 H 3.023831 3.480663 3.855751 3.864090 3.446821 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754823 4.036847 4.995663 5.051039 4.095080 36 H 7.296108 8.320887 9.608743 10.028328 9.201684 37 H 8.305299 9.125397 10.493546 11.128365 10.474027 38 H 10.022485 10.613271 11.997759 12.816783 12.340942 39 H 8.154243 8.206753 9.497245 10.623171 10.590192 40 H 5.914919 6.162790 7.507629 8.508322 8.336458 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742119 3.978630 4.912109 4.969494 4.043579 45 H 3.460850 4.470142 5.690294 6.118078 5.425899 46 H 3.332963 3.680904 4.777379 5.484316 5.256255 47 H 4.013244 4.746116 5.673323 5.998704 5.435541 48 H 2.670723 3.206773 3.962162 4.280346 3.887625 31 32 33 34 35 31 C 0.000000 32 H 6.439371 0.000000 33 H 2.994070 4.160185 0.000000 34 H 4.436749 4.953768 4.880515 0.000000 35 H 2.819289 7.125996 4.743076 3.509945 0.000000 36 H 7.838012 8.775844 8.548825 5.263608 5.209432 37 H 9.094839 8.332774 9.212010 5.639292 6.803562 38 H 10.992828 9.053370 10.825926 7.014367 8.929192 39 H 9.440669 7.360930 9.436485 5.011189 8.075687 40 H 7.137041 6.476290 7.538062 2.776216 5.624061 41 H 3.366583 5.174884 4.046745 3.163918 4.519900 42 H 3.386850 7.860341 4.626252 6.928847 6.059034 43 H 2.134960 7.939566 3.984815 6.557969 4.567211 44 H 2.809862 5.157840 2.720547 3.624600 2.575052 45 H 4.109250 4.588657 3.807000 2.528582 3.066313 46 H 4.263252 7.366490 6.151116 2.671099 3.060888 47 H 4.439924 8.572580 6.761865 3.919024 2.516864 48 H 3.085717 7.837829 5.633274 3.762643 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338272 0.000000 38 H 4.727928 2.459891 0.000000 39 H 6.287888 4.955361 4.299528 0.000000 40 H 4.742974 4.295670 4.955472 2.474565 0.000000 41 H 8.228341 8.801315 10.084834 7.368864 5.484635 42 H 11.092429 12.211506 13.888529 11.603259 9.530799 43 H 9.706874 11.113041 13.084235 11.548875 9.251659 44 H 5.990035 6.998939 8.950021 8.253345 6.082929 45 H 4.825422 5.436147 7.239947 6.608333 4.563921 46 H 5.823888 6.904160 8.479719 6.379575 4.038278 47 H 5.396283 7.008757 8.906570 7.545469 5.146883 48 H 6.716030 8.127201 9.939009 8.087353 5.699873 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460326 5.965951 4.524024 0.000000 45 H 4.538970 7.172949 6.080326 1.773375 0.000000 46 H 3.519517 6.445630 6.091328 4.761694 4.401846 47 H 4.914016 6.919825 6.017099 4.919069 4.847801 48 H 3.562762 5.182931 4.587411 4.429214 4.751766 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5815742471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5391234720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000006 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3665 3576. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3105 1624. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 2 cycles NFock= 2 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 0.000000124 0.000000235 0.000000156 2 9 0.000000184 0.000000988 0.000000666 3 9 -0.000000165 0.000000845 -0.000000055 4 8 -0.000000165 0.000000065 0.000000014 5 7 0.000000469 -0.000000057 0.000000452 6 7 0.000000364 -0.000000309 0.000000379 7 7 0.000000739 -0.000000154 0.000000638 8 7 -0.000000124 0.000000076 -0.000000500 9 7 -0.000000223 -0.000002030 -0.000001282 10 6 0.000000651 -0.000000589 0.000000538 11 6 0.000000340 -0.000000059 0.000000732 12 6 0.000000253 0.000000121 0.000000430 13 6 -0.000000031 0.000000481 0.000000045 14 6 -0.000000107 0.000000595 0.000000169 15 6 -0.000000456 0.000000747 -0.000000180 16 6 -0.000000083 0.000000241 0.000000027 17 6 -0.000000220 -0.000000081 -0.000000049 18 6 -0.000000111 -0.000000295 -0.000000138 19 6 -0.000000149 -0.000001777 -0.000001052 20 6 -0.000000039 -0.000000690 -0.000000438 21 6 0.000000044 -0.000000937 -0.000000252 22 6 0.000000069 -0.000001290 -0.000000663 23 6 -0.000000166 -0.000001384 -0.000000835 24 6 -0.000000289 -0.000001152 -0.000000818 25 6 -0.000000113 -0.000000854 -0.000000731 26 6 0.000000030 0.000000685 0.000000128 27 6 -0.000000367 0.000000699 0.000000267 28 6 -0.000000277 0.000000854 0.000000407 29 6 -0.000000042 0.000001217 0.000000363 30 6 -0.000000086 0.000001216 0.000000718 31 6 0.000000282 0.000000757 0.000000701 32 1 0.000000635 -0.000000768 0.000000403 33 1 0.000000593 0.000000331 0.000000833 34 1 -0.000000054 -0.000000037 -0.000000223 35 1 -0.000000005 0.000000690 0.000000353 36 1 0.000000035 -0.000000245 -0.000000024 37 1 0.000000120 -0.000000844 -0.000000257 38 1 0.000000087 -0.000001481 -0.000000653 39 1 -0.000000374 -0.000001217 -0.000001060 40 1 -0.000000336 -0.000000575 -0.000000704 41 1 -0.000000246 0.000000436 -0.000000135 42 1 -0.000000117 0.000001409 0.000000489 43 1 0.000000064 0.000001471 0.000000802 44 1 0.000000447 0.000000315 0.000000710 45 1 0.000000346 -0.000000021 0.000000333 46 1 -0.000000551 0.000000562 -0.000000396 47 1 -0.000000518 0.000000861 -0.000000241 48 1 -0.000000462 0.000000949 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000255 RMS 0.000000062 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 22 23 DE= -7.14D-11 DEPred=-2.86D-12 R= 2.49D+01 Trust test= 2.49D+01 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00056 0.00288 0.00375 0.00407 0.00770 Eigenvalues --- 0.01057 0.01151 0.01572 0.01717 0.01782 Eigenvalues --- 0.01951 0.01986 0.02084 0.02105 0.02124 Eigenvalues --- 0.02155 0.02171 0.02178 0.02199 0.02210 Eigenvalues --- 0.02216 0.02222 0.02240 0.02244 0.02250 Eigenvalues --- 0.02272 0.02279 0.02307 0.02448 0.02491 Eigenvalues --- 0.02593 0.03089 0.03235 0.03934 0.04524 Eigenvalues --- 0.04925 0.04989 0.05436 0.05579 0.05626 Eigenvalues --- 0.05848 0.06342 0.06354 0.06643 0.07475 Eigenvalues --- 0.08000 0.08288 0.09408 0.10779 0.13090 Eigenvalues --- 0.15234 0.15608 0.15753 0.15858 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16011 0.16015 Eigenvalues --- 0.16032 0.16103 0.16260 0.16973 0.17883 Eigenvalues --- 0.19050 0.19673 0.21922 0.22051 0.22551 Eigenvalues --- 0.22883 0.23025 0.23464 0.24003 0.24305 Eigenvalues --- 0.24698 0.24906 0.24958 0.25005 0.25210 Eigenvalues --- 0.25769 0.25937 0.26654 0.27442 0.27921 Eigenvalues --- 0.28864 0.29190 0.30182 0.30374 0.30884 Eigenvalues --- 0.32991 0.33336 0.33892 0.34470 0.34609 Eigenvalues --- 0.34663 0.34859 0.34964 0.35238 0.35348 Eigenvalues --- 0.35421 0.35511 0.35557 0.35580 0.35663 Eigenvalues --- 0.35782 0.35883 0.36137 0.36257 0.36902 Eigenvalues --- 0.38215 0.39500 0.40192 0.41966 0.42610 Eigenvalues --- 0.43305 0.44637 0.45869 0.46181 0.46708 Eigenvalues --- 0.47046 0.47277 0.47441 0.47773 0.48133 Eigenvalues --- 0.48338 0.48972 0.50563 0.51639 0.52702 Eigenvalues --- 0.52965 0.53893 0.54556 0.59505 0.61086 Eigenvalues --- 0.66525 0.72948 1.27532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.54599683D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.86451 0.64103 -0.10457 -0.14648 -0.25449 Iteration 1 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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-3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.643532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989272 7.925544 6.668337 2 9 0 -2.028222 10.802320 2.837157 3 9 0 2.391092 9.503490 -0.018398 4 8 0 1.075343 8.397843 4.446925 5 7 0 1.119891 11.156089 5.091833 6 7 0 2.129505 10.893387 5.951697 7 7 0 2.733811 12.507394 4.485945 8 7 0 -0.506221 7.357871 6.483804 9 7 0 3.781047 4.284496 11.992073 10 6 0 3.068734 11.728235 5.548426 11 6 0 1.501763 12.113259 4.226188 12 6 0 -0.106914 10.393124 5.136787 13 6 0 -0.065875 9.168149 4.181984 14 6 0 -1.361323 8.310554 4.364266 15 6 0 -1.360257 7.092999 3.428829 16 6 0 -1.492473 7.854026 5.793635 17 6 0 -2.205978 7.239941 8.036160 18 6 0 -0.887113 7.011704 7.763647 19 6 0 2.993962 4.749310 11.278842 20 6 0 0.112627 6.436723 8.682842 21 6 0 -0.104841 6.412661 10.065340 22 6 0 0.834279 5.857828 10.919756 23 6 0 2.016935 5.323394 10.396756 24 6 0 2.249895 5.351647 9.017936 25 6 0 1.301814 5.905287 8.171678 26 6 0 0.050676 9.656700 2.740778 27 6 0 1.176472 9.341452 1.982415 28 6 0 1.295299 9.822042 0.688306 29 6 0 0.326976 10.619207 0.100293 30 6 0 -0.801751 10.940580 0.845833 31 6 0 -0.918480 10.458278 2.137934 32 1 0 4.028422 11.781722 6.042087 33 1 0 0.857892 12.485134 3.442070 34 1 0 0.938955 7.978502 5.313684 35 1 0 -2.220448 8.942251 4.126641 36 1 0 -2.753892 7.027076 8.941796 37 1 0 -1.006058 6.846846 10.484551 38 1 0 0.661448 5.844439 11.989766 39 1 0 3.168337 4.939340 8.616009 40 1 0 1.476612 5.924583 7.102458 41 1 0 1.956719 8.728761 2.413404 42 1 0 0.456139 10.978347 -0.913411 43 1 0 -1.591100 11.560487 0.437707 44 1 0 -0.943930 11.045941 4.885533 45 1 0 -0.221642 10.056354 6.167672 46 1 0 -0.473687 6.482256 3.610612 47 1 0 -2.250307 6.481978 3.596775 48 1 0 -1.354223 7.413455 2.384605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886451 0.000000 3 F 8.726435 5.419547 0.000000 4 O 4.656054 4.243228 4.784639 0.000000 5 N 5.459580 3.888359 5.519194 2.832987 0.000000 6 N 5.960163 5.195704 6.135330 3.098924 1.351924 7 N 7.649174 5.320032 5.424942 4.431754 2.190402 8 N 2.553791 5.242018 7.434833 2.780604 4.359849 9 N 9.350755 12.650775 13.168952 9.009423 10.095239 10 C 7.239758 5.846987 6.033093 4.034652 2.081782 11 C 6.608361 4.013572 5.061453 3.746315 1.345860 12 C 4.091771 3.024428 5.797191 2.419667 1.445402 13 C 4.033890 2.886153 4.877740 1.402122 2.487122 14 C 2.847314 2.997618 5.891643 2.439630 3.844847 15 C 3.720381 3.815143 5.636175 2.944705 5.042362 16 C 1.735116 4.209540 7.182098 2.950092 4.268559 17 C 1.718878 6.304902 9.546341 4.999042 5.921714 18 C 2.540449 6.319906 8.804309 4.095517 5.323776 19 C 8.194162 11.537907 12.271647 7.979221 9.101540 20 C 3.987053 7.603532 9.503054 4.766110 6.015176 21 C 4.706207 8.672666 10.838112 6.074567 6.981107 22 C 6.080259 9.897996 11.634335 6.957537 7.881487 23 C 6.762722 10.174943 11.228920 6.763085 7.935190 24 C 6.292411 9.285157 9.945505 5.617207 7.098080 25 C 4.975429 7.970395 9.011712 4.487528 6.090113 26 C 5.259649 2.375616 3.621336 2.354911 2.986444 27 C 6.427759 3.624194 2.346234 2.640916 3.600637 28 C 7.597040 4.077290 1.342262 4.025412 4.604508 29 C 7.835338 3.615372 2.349358 4.938393 5.082561 30 C 6.912108 2.342801 3.606434 4.791332 4.665583 31 C 5.588155 1.356026 4.063822 3.681326 3.656148 32 H 8.031832 6.921976 6.678373 4.766115 3.123132 33 H 6.782281 3.395208 4.818272 4.214614 2.134647 34 H 4.155581 4.786572 5.732835 0.972481 3.190457 35 H 2.843414 2.271470 6.225965 3.355772 4.121958 36 H 2.455863 7.214269 10.624903 6.061840 6.846690 37 H 4.433985 8.670250 11.353869 6.571967 7.222926 38 H 6.780587 10.751054 12.671872 7.974060 8.718101 39 H 7.115265 9.735188 9.797376 5.807162 7.433971 40 H 4.912884 7.366748 8.021935 3.651012 5.615917 41 H 6.573617 4.512091 2.588928 2.240879 3.710281 42 H 8.869801 4.502198 2.592353 5.981273 6.044428 43 H 7.347683 2.554066 4.505233 5.760736 5.401287 44 H 4.135056 2.330426 6.127811 3.358908 2.077029 45 H 3.528569 3.861675 6.737916 2.719154 2.041215 46 H 4.214372 4.655939 5.523091 2.601613 5.155408 47 H 3.473390 4.392232 6.613744 3.931062 5.953214 48 H 4.613673 3.484750 4.916305 3.335413 5.240004 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441853 6.403658 0.000000 9 N 9.104459 11.182786 7.626750 0.000000 10 C 1.319753 1.359458 5.723226 9.871029 0.000000 11 C 2.204434 1.319378 5.634052 11.260268 2.086134 12 C 2.432264 3.600479 3.344647 9.971285 3.469395 13 C 3.305756 4.368202 2.961315 9.982302 4.271648 14 C 4.623509 5.865014 2.476135 10.041741 5.719106 15 C 5.743365 6.869829 3.183144 10.375444 6.752337 16 C 4.730901 6.420698 1.301997 8.886629 5.989510 17 C 6.040618 8.046838 2.304972 7.760693 7.359089 18 C 5.239333 7.352349 1.379460 6.863597 6.542293 19 C 8.177740 10.314988 6.484462 1.159420 9.030429 20 C 5.602571 7.831832 2.463180 5.388914 6.823725 21 C 6.480067 8.736896 3.725846 4.831305 7.663512 22 C 7.191389 9.445574 4.870805 3.508373 8.264723 23 C 7.127135 9.330673 5.081005 2.595464 8.101517 24 C 6.334603 8.483974 4.247697 3.511229 7.305400 25 C 5.522186 7.695652 2.868433 4.834146 6.626476 26 C 4.020065 4.286173 4.427752 11.329726 4.613330 27 C 4.367147 4.326217 5.198899 11.513030 4.689757 28 C 5.435712 4.868520 6.550222 12.830374 5.513565 29 C 6.128884 5.347154 7.216629 13.909479 6.199140 30 C 5.887642 5.310887 6.686543 13.767503 6.141289 31 C 4.901461 4.801173 5.354350 12.542136 5.398344 32 H 2.098380 2.150394 6.350477 9.574545 1.080539 33 H 3.232473 2.146915 6.115699 12.202370 3.146021 34 H 3.212635 4.941409 1.960330 8.143957 4.318745 35 H 5.104885 6.114248 3.317386 10.935156 6.144804 36 H 6.909169 8.944460 3.347115 7.715657 8.216984 37 H 6.837618 9.056031 4.064107 5.635125 8.049672 38 H 8.006582 10.246804 5.828340 3.487883 9.050135 39 H 6.605180 8.632594 4.888554 3.493142 7.450442 40 H 5.141939 7.194448 2.523623 5.648773 6.215484 41 H 4.151503 4.379196 4.951117 10.715902 4.479038 42 H 7.066617 6.056304 8.291729 14.913556 7.010229 43 H 6.685208 5.999144 7.442731 14.673220 6.918211 44 H 3.256682 3.977599 4.043256 10.887858 4.123884 45 H 2.505027 4.191718 2.731801 9.124664 3.742355 46 H 5.631640 6.881609 3.003829 9.653072 6.619982 47 H 6.647476 7.870051 3.484818 10.568215 7.721680 48 H 6.080332 6.861186 4.186362 11.334232 6.941875 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336632 1.553672 0.000000 14 C 4.762025 2.550966 1.564251 0.000000 15 C 5.833519 3.921584 2.559085 1.535410 0.000000 16 C 5.437224 2.966183 2.521809 1.506225 2.487760 17 C 7.211967 4.770221 4.811726 3.916946 4.686613 18 C 6.651782 4.352368 4.260633 3.669834 4.361321 19 C 10.305063 8.899039 8.902478 8.914164 9.277650 20 C 7.349457 5.317501 5.267852 4.932937 5.495883 21 C 8.317072 6.335197 6.496777 6.138647 6.788387 22 C 9.185848 7.409284 7.560825 7.335597 7.902886 23 C 9.189319 7.607902 7.598923 7.531713 7.942854 24 C 8.321054 6.784862 6.581406 6.591864 6.877762 25 C 7.358383 5.597836 5.332401 5.232017 5.567037 26 C 3.216641 2.511576 1.526218 2.538023 3.006112 27 C 3.580956 3.564149 2.532107 3.629926 3.685464 28 C 4.220060 4.699076 3.806068 4.780682 4.691494 29 C 4.542612 5.060202 4.349725 5.134364 5.134204 30 C 4.255367 4.381186 3.848757 4.428264 4.667727 31 C 3.599631 3.107411 2.563105 3.124961 3.631347 32 H 3.129124 4.455197 5.201348 6.626722 7.605991 33 H 1.080602 2.859969 3.521819 4.816895 5.830565 34 H 4.312263 2.637335 1.925016 2.510564 3.102123 35 H 4.890813 2.755441 2.167089 1.092521 2.155598 36 H 8.137371 5.728426 5.870727 4.953821 5.686771 37 H 8.555196 6.479439 6.781943 6.302900 7.068894 38 H 10.013859 8.261007 8.516896 8.265687 8.884584 39 H 8.573979 7.250932 6.928458 7.068255 7.214793 40 H 6.824461 5.132181 4.629164 4.609168 4.786290 41 H 3.866264 3.800724 2.722466 3.871713 3.835249 42 H 5.366268 6.104458 5.432529 6.186611 6.103300 43 H 4.921783 5.064277 4.697788 5.102228 5.381316 44 H 2.748694 1.090823 2.189078 2.815719 4.233328 45 H 3.312151 1.090551 2.180855 2.756622 4.192754 46 H 5.999127 4.214099 2.776112 2.167618 1.091814 47 H 6.795993 4.718351 3.511371 2.173253 1.092586 48 H 5.799676 4.243668 2.823006 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614952 5.704188 0.000000 20 C 3.596194 2.537574 1.474789 4.229499 0.000000 21 C 4.717045 3.035908 2.503715 3.720470 1.399704 22 C 5.972913 4.412314 3.775664 2.453973 2.420679 23 C 6.317339 5.203706 4.268156 1.436046 2.793456 24 C 5.537448 4.938050 3.764286 2.455227 2.420246 25 C 4.154601 3.755565 2.486373 3.722111 1.399242 26 C 3.866636 6.242939 5.753665 10.278324 6.758714 27 C 4.884782 7.246044 6.565726 10.526851 7.380036 28 C 6.140777 8.539154 7.919683 11.864970 8.761946 29 C 6.585648 8.989621 8.556581 12.904590 9.549830 30 C 5.872364 8.207764 7.956099 12.711684 9.085126 31 C 4.525013 6.841376 6.597614 11.465413 7.750607 32 H 6.780030 7.966922 7.062530 8.828846 7.132745 33 H 5.700985 7.616103 7.188846 11.216985 8.037685 34 H 2.481468 4.224683 3.204924 7.087583 3.796198 35 H 2.119682 4.264084 4.328118 9.794120 5.699112 36 H 3.490837 1.079674 2.207518 6.609677 2.938113 37 H 4.822417 2.754805 2.728488 4.585925 2.160049 38 H 6.860748 5.079424 4.649799 2.673077 3.404079 39 H 6.179348 5.874712 4.633345 2.675294 3.403526 40 H 3.775081 4.020378 2.684437 4.596281 2.149501 41 H 4.907957 7.152623 6.297679 9.772813 6.925313 42 H 7.651335 10.057702 9.634829 13.924528 10.622260 43 H 6.514104 8.762517 8.651961 13.599453 9.855856 44 H 3.363609 5.099495 4.955990 9.799435 6.064713 45 H 2.570052 3.919314 3.501412 8.039208 4.420355 46 H 2.772231 4.812525 4.207010 8.592405 5.106207 47 H 2.698707 4.503844 4.416076 9.461429 5.608349 48 H 3.440160 5.718013 5.414212 10.252406 6.540141 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787039 2.424275 1.398647 0.000000 25 C 2.412895 2.787969 2.408520 1.386191 0.000000 26 C 8.012314 9.052135 9.014306 7.922926 6.718119 27 C 8.692137 9.598375 9.362281 8.159003 7.080249 28 C 10.075367 10.982263 10.724393 9.501495 8.446412 29 C 10.825140 11.831689 11.701229 10.534190 9.397798 30 C 10.295000 11.401530 11.433193 10.360115 9.134942 31 C 8.937158 10.067606 10.158338 9.135136 7.878166 32 H 7.880180 8.311842 8.044826 7.305114 6.819241 33 H 9.037117 9.991873 10.049953 9.160491 8.115458 34 H 5.110733 5.994685 5.835175 4.726564 3.549369 35 H 6.792846 8.061726 8.388438 7.536655 6.163750 36 H 2.942334 4.260803 5.270696 5.277381 4.277879 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155577 3.405552 3.871894 39 H 3.871037 3.405686 2.155060 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143660 1.083586 41 H 8.256298 9.047660 8.679520 7.423657 6.446598 42 H 11.903493 12.899091 12.741054 11.554608 10.439826 43 H 11.018185 12.176869 12.292352 11.266023 10.008225 44 H 7.000125 8.154163 8.478670 7.726723 6.501418 45 H 5.336849 6.428443 6.730326 6.030486 4.854721 46 H 6.465632 7.451461 7.321060 6.159166 4.928349 47 H 6.815435 7.970588 8.111191 7.135716 5.820642 48 H 7.845778 8.947531 8.940226 7.825714 6.543648 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588991 5.528967 6.322442 7.096271 7.144169 33 H 3.023814 3.480636 3.855723 3.864070 3.446812 34 H 3.197692 3.607132 4.991968 5.875993 5.636103 35 H 2.754824 4.036846 4.995664 5.051042 4.095085 36 H 7.296105 8.320882 9.608739 10.028326 9.201683 37 H 8.305299 9.125394 10.493544 11.128365 10.474029 38 H 10.022483 10.613267 11.997754 12.816780 12.340942 39 H 8.154240 8.206747 9.497238 10.623165 10.590189 40 H 5.914917 6.162785 7.507623 8.508318 8.336457 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163070 1.083478 44 H 2.742117 3.978628 4.912107 4.969490 4.043574 45 H 3.460850 4.470144 5.690296 6.118078 5.425897 46 H 3.332966 3.680904 4.777380 5.484320 5.256261 47 H 4.013243 4.746111 5.673319 5.998703 5.435544 48 H 2.670721 3.206766 3.962157 4.280345 3.887629 31 32 33 34 35 31 C 0.000000 32 H 6.439391 0.000000 33 H 2.994063 4.160185 0.000000 34 H 4.436749 4.953772 4.880496 0.000000 35 H 2.819293 7.126002 4.743083 3.509944 0.000000 36 H 7.838011 8.775805 8.548822 5.263603 5.209431 37 H 9.094841 8.332736 9.212011 5.639289 6.803564 38 H 10.992829 9.053327 10.825919 7.014364 8.929194 39 H 9.440668 7.360911 9.436462 5.011188 8.075687 40 H 7.137041 6.476280 7.538043 2.776215 5.624061 41 H 3.366583 5.174926 4.046717 3.163915 4.519898 42 H 3.386850 7.860380 4.626233 6.928845 6.059037 43 H 2.134961 7.939588 3.984813 6.557969 4.567218 44 H 2.809857 5.157837 2.720556 3.624603 2.575058 45 H 4.109248 4.588650 3.807003 2.528586 3.066311 46 H 4.263258 7.366505 6.151102 2.671098 3.060888 47 H 4.439926 8.572589 6.761858 3.919025 2.516862 48 H 3.085720 7.837844 5.633260 3.762639 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338269 0.000000 38 H 4.727928 2.459891 0.000000 39 H 6.287892 4.955361 4.299527 0.000000 40 H 4.742976 4.295669 4.955472 2.474565 0.000000 41 H 8.228334 8.801311 10.084828 7.368856 5.484628 42 H 11.092427 12.211506 13.888526 11.603253 9.530795 43 H 9.706875 11.113046 13.084237 11.548873 9.251659 44 H 5.990033 6.998947 8.950027 8.253349 6.082934 45 H 4.825410 5.436147 7.239948 6.608339 4.563927 46 H 5.823889 6.904157 8.479715 6.379571 4.038274 47 H 5.396292 7.008762 8.906574 7.545472 5.146885 48 H 6.716034 8.127201 9.939007 8.087348 5.699869 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521030 0.000000 44 H 4.460326 5.965946 4.524019 0.000000 45 H 4.538974 7.172949 6.080324 1.773376 0.000000 46 H 3.519512 6.445634 6.091336 4.761698 4.401848 47 H 4.914008 6.919825 6.017103 4.919073 4.847800 48 H 3.562751 5.182931 4.587418 4.429214 4.751764 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729503 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5817635687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5393127963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000008 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1112 588. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2371 79. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000127 0.000000228 0.000000421 2 9 0.000000169 0.000000955 0.000000825 3 9 -0.000000128 0.000000793 -0.000000061 4 8 0.000000132 0.000000007 0.000000261 5 7 0.000000011 0.000000017 0.000000597 6 7 0.000000767 -0.000000584 0.000000730 7 7 0.000000576 0.000000195 0.000001072 8 7 -0.000000009 0.000000049 -0.000000394 9 7 -0.000000255 -0.000002074 -0.000001322 10 6 0.000000632 -0.000000773 -0.000000167 11 6 0.000000401 -0.000000202 0.000000444 12 6 0.000000559 0.000000127 0.000000207 13 6 -0.000000154 0.000000264 0.000000610 14 6 0.000000246 0.000000877 -0.000000018 15 6 -0.000000816 0.000000589 -0.000000312 16 6 -0.000000040 0.000000102 0.000000263 17 6 0.000000024 -0.000000233 -0.000000111 18 6 -0.000000111 -0.000000214 -0.000000035 19 6 0.000000305 -0.000002016 -0.000000648 20 6 -0.000000312 -0.000000540 -0.000000543 21 6 -0.000000063 -0.000000862 -0.000000550 22 6 -0.000000544 -0.000001070 -0.000000466 23 6 -0.000000101 -0.000001430 -0.000000740 24 6 -0.000000391 -0.000000958 -0.000001610 25 6 -0.000000122 -0.000000810 -0.000000787 26 6 -0.000000048 0.000000828 0.000000009 27 6 -0.000000043 0.000000592 0.000000055 28 6 -0.000000513 0.000001063 0.000000243 29 6 -0.000000076 0.000001196 0.000000431 30 6 0.000000118 0.000001136 0.000000565 31 6 0.000000081 0.000000917 0.000000422 32 1 0.000000598 -0.000000858 0.000000402 33 1 0.000000612 0.000000490 0.000000879 34 1 -0.000000134 -0.000000009 -0.000000332 35 1 -0.000000022 0.000000795 0.000000327 36 1 0.000000002 -0.000000262 -0.000000032 37 1 0.000000181 -0.000000904 -0.000000217 38 1 0.000000067 -0.000001514 -0.000000521 39 1 -0.000000211 -0.000001275 -0.000001069 40 1 -0.000000281 -0.000000578 -0.000000603 41 1 -0.000000236 0.000000468 -0.000000057 42 1 -0.000000089 0.000001376 0.000000564 43 1 0.000000036 0.000001438 0.000000897 44 1 0.000000343 0.000000302 0.000000772 45 1 0.000000237 -0.000000059 0.000000305 46 1 -0.000000400 0.000000590 -0.000000336 47 1 -0.000000420 0.000000903 -0.000000238 48 1 -0.000000452 0.000000928 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002074 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000147 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 1.47D-10 DEPred=-3.64D-12 R=-4.03D+01 Trust test=-4.03D+01 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00147 0.00256 0.00362 0.00394 0.00763 Eigenvalues --- 0.00976 0.01122 0.01400 0.01638 0.01796 Eigenvalues --- 0.01931 0.01958 0.02077 0.02106 0.02123 Eigenvalues --- 0.02158 0.02171 0.02201 0.02206 0.02213 Eigenvalues --- 0.02222 0.02227 0.02241 0.02242 0.02251 Eigenvalues --- 0.02263 0.02291 0.02302 0.02441 0.02478 Eigenvalues --- 0.02681 0.03121 0.03478 0.03827 0.04253 Eigenvalues --- 0.04780 0.05202 0.05262 0.05478 0.05579 Eigenvalues --- 0.05629 0.05896 0.06048 0.06391 0.07041 Eigenvalues --- 0.07685 0.08146 0.08442 0.09451 0.12811 Eigenvalues --- 0.15028 0.15572 0.15806 0.15933 0.15986 Eigenvalues --- 0.16000 0.16002 0.16005 0.16013 0.16015 Eigenvalues --- 0.16063 0.16081 0.16388 0.17030 0.17852 Eigenvalues --- 0.18858 0.19178 0.21721 0.22077 0.22496 Eigenvalues --- 0.22674 0.23074 0.23362 0.23982 0.24066 Eigenvalues --- 0.24187 0.24774 0.24921 0.24982 0.25047 Eigenvalues --- 0.25177 0.25806 0.26277 0.26613 0.27942 Eigenvalues --- 0.28115 0.28875 0.29700 0.30281 0.30872 Eigenvalues --- 0.32841 0.33293 0.33882 0.34444 0.34615 Eigenvalues --- 0.34652 0.34742 0.34932 0.35206 0.35382 Eigenvalues --- 0.35509 0.35543 0.35560 0.35571 0.35669 Eigenvalues --- 0.35826 0.35896 0.36180 0.36212 0.36526 Eigenvalues --- 0.38862 0.39242 0.40363 0.42425 0.42641 Eigenvalues --- 0.43708 0.44708 0.45881 0.46167 0.46768 Eigenvalues --- 0.47030 0.47329 0.47651 0.47981 0.48141 Eigenvalues --- 0.48384 0.49112 0.50522 0.51325 0.52143 Eigenvalues --- 0.52854 0.53654 0.54256 0.59520 0.60591 Eigenvalues --- 0.64685 0.70284 1.27314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.30080095D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09870 0.61896 0.31786 0.03701 -0.07252 Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 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D70 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D71 3.10243 0.00000 0.00000 0.00000 0.00000 3.10243 D72 -0.02691 0.00000 0.00000 0.00000 0.00000 -0.02691 D73 2.83034 0.00000 -0.00001 0.00000 0.00000 2.83034 D74 -0.31031 0.00000 -0.00001 0.00000 0.00000 -0.31031 D75 -0.32406 0.00000 -0.00001 0.00000 0.00000 -0.32406 D76 2.81848 0.00000 -0.00001 0.00000 -0.00001 2.81847 D77 3.12989 0.00000 0.00000 0.00000 0.00000 3.12989 D78 -0.03199 0.00000 0.00000 0.00000 0.00000 -0.03199 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10866 0.00000 0.00000 0.00000 0.00000 3.10866 D81 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D82 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11428 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.473895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989274 7.925534 6.668334 2 9 0 -2.028223 10.802314 2.837161 3 9 0 2.391095 9.503505 -0.018397 4 8 0 1.075347 8.397843 4.446928 5 7 0 1.119892 11.156090 5.091832 6 7 0 2.129516 10.893376 5.951680 7 7 0 2.733809 12.507394 4.485935 8 7 0 -0.506220 7.357873 6.483805 9 7 0 3.781042 4.284497 11.992078 10 6 0 3.068744 11.728222 5.548402 11 6 0 1.501756 12.113264 4.226189 12 6 0 -0.106911 10.393123 5.136789 13 6 0 -0.065872 9.168148 4.181986 14 6 0 -1.361320 8.310555 4.364266 15 6 0 -1.360255 7.092999 3.428829 16 6 0 -1.492472 7.854024 5.793635 17 6 0 -2.205981 7.239932 8.036158 18 6 0 -0.887115 7.011703 7.763647 19 6 0 2.993958 4.749312 11.278847 20 6 0 0.112625 6.436724 8.682843 21 6 0 -0.104845 6.412662 10.065340 22 6 0 0.834273 5.857830 10.919758 23 6 0 2.016932 5.323397 10.396760 24 6 0 2.249894 5.351651 9.017939 25 6 0 1.301813 5.905289 8.171681 26 6 0 0.050678 9.656701 2.740780 27 6 0 1.176476 9.341459 1.982417 28 6 0 1.295300 9.822051 0.688308 29 6 0 0.326974 10.619211 0.100295 30 6 0 -0.801754 10.940578 0.845835 31 6 0 -0.918480 10.458275 2.137936 32 1 0 4.028439 11.781701 6.042052 33 1 0 0.857877 12.485151 3.442084 34 1 0 0.938958 7.978504 5.313687 35 1 0 -2.220444 8.942252 4.126642 36 1 0 -2.753897 7.027063 8.941791 37 1 0 -1.006063 6.846846 10.484551 38 1 0 0.661441 5.844440 11.989768 39 1 0 3.168337 4.939344 8.616014 40 1 0 1.476613 5.924586 7.102461 41 1 0 1.956726 8.728773 2.413406 42 1 0 0.456135 10.978353 -0.913409 43 1 0 -1.591107 11.560482 0.437710 44 1 0 -0.943930 11.045937 4.885539 45 1 0 -0.221636 10.056350 6.167674 46 1 0 -0.473683 6.482259 3.610609 47 1 0 -2.250304 6.481976 3.596778 48 1 0 -1.354225 7.413455 2.384604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886447 0.000000 3 F 8.726439 5.419546 0.000000 4 O 4.656057 4.243227 4.784642 0.000000 5 N 5.459587 3.888358 5.519188 2.832987 0.000000 6 N 5.960176 5.195702 6.135306 3.098909 1.351925 7 N 7.649182 5.320028 5.424925 4.431752 2.190402 8 N 2.553792 5.242011 7.434837 2.780604 4.359849 9 N 9.350754 12.650771 13.168960 9.009423 10.095242 10 C 7.239770 5.846982 6.033061 4.034638 2.081782 11 C 6.608367 4.013570 5.061450 3.746319 1.345861 12 C 4.091777 3.024428 5.797189 2.419666 1.445401 13 C 4.033894 2.886152 4.877742 1.402122 2.487121 14 C 2.847315 2.997611 5.891646 2.439631 3.844845 15 C 3.720378 3.815137 5.636181 2.944707 5.042362 16 C 1.735116 4.209534 7.182102 2.950094 4.268560 17 C 1.718878 6.304897 9.546346 4.999044 5.921721 18 C 2.540448 6.319900 8.804314 4.095518 5.323778 19 C 8.194162 11.537902 12.271654 7.979221 9.101543 20 C 3.987052 7.603526 9.503059 4.766109 6.015177 21 C 4.706206 8.672659 10.838117 6.074567 6.981108 22 C 6.080257 9.897989 11.634340 6.957537 7.881489 23 C 6.762720 10.174938 11.228927 6.763085 7.935191 24 C 6.292409 9.285151 9.945512 5.617205 7.098080 25 C 4.975427 7.970389 9.011718 4.487527 6.090113 26 C 5.259651 2.375615 3.621336 2.354912 2.986441 27 C 6.427763 3.624193 2.346234 2.640919 3.600632 28 C 7.597043 4.077290 1.342263 4.025415 4.604504 29 C 7.835338 3.615372 2.349358 4.938396 5.082559 30 C 6.912107 2.342801 3.606434 4.791333 4.665582 31 C 5.588154 1.356026 4.063822 3.681327 3.656147 32 H 8.031846 6.921971 6.678331 4.766096 3.123132 33 H 6.782283 3.395209 4.818288 4.214628 2.134648 34 H 4.155585 4.786570 5.732840 0.972481 3.190456 35 H 2.843416 2.271462 6.225965 3.355772 4.121955 36 H 2.455863 7.214266 10.624908 6.061843 6.846699 37 H 4.433983 8.670243 11.353873 6.571967 7.222928 38 H 6.780586 10.751048 12.671878 7.974060 8.718103 39 H 7.115263 9.735183 9.797383 5.807160 7.433971 40 H 4.912883 7.366742 8.021942 3.651010 5.615916 41 H 6.573623 4.512090 2.588929 2.240882 3.710273 42 H 8.869801 4.502199 2.592353 5.981276 6.044425 43 H 7.347679 2.554066 4.505233 5.760737 5.401287 44 H 4.135058 2.330429 6.127812 3.358908 2.077029 45 H 3.528578 3.861675 6.737913 2.719150 2.041215 46 H 4.214371 4.655931 5.523094 2.601612 5.155405 47 H 3.473383 4.392227 6.613752 3.931063 5.953213 48 H 4.613670 3.484744 4.916314 3.335419 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441852 6.403658 0.000000 9 N 9.104462 11.182796 7.626751 0.000000 10 C 1.319753 1.359458 5.723224 9.871037 0.000000 11 C 2.204434 1.319378 5.634052 11.260274 2.086134 12 C 2.432264 3.600478 3.344644 9.971283 3.469394 13 C 3.305747 4.368199 2.961313 9.982301 4.271638 14 C 4.623504 5.865010 2.476135 10.041740 5.719099 15 C 5.743357 6.869826 3.183145 10.375445 6.752327 16 C 4.730902 6.420699 1.301997 8.886629 5.989510 17 C 6.040632 8.046848 2.304972 7.760693 7.359103 18 C 5.239339 7.352354 1.379460 6.863597 6.542299 19 C 8.177743 10.314997 6.484463 1.159420 9.030436 20 C 5.602575 7.831837 2.463179 5.388915 6.823731 21 C 6.480075 8.736903 3.725845 4.831307 7.663522 22 C 7.191396 9.445582 4.870804 3.508375 8.264734 23 C 7.127137 9.330680 5.081004 2.595465 8.101523 24 C 6.334600 8.483979 4.247696 3.511230 7.305400 25 C 5.522183 7.695656 2.868433 4.834147 6.626476 26 C 4.020052 4.286165 4.427752 11.329727 4.613314 27 C 4.367126 4.326203 5.198902 11.513034 4.689730 28 C 5.435692 4.868506 6.550224 12.830379 5.513538 29 C 6.128869 5.347142 7.216629 13.909482 6.199119 30 C 5.887634 5.310880 6.686540 13.767504 6.141276 31 C 4.901453 4.801167 5.354347 12.542136 5.398333 32 H 2.098379 2.150395 6.350475 9.574554 1.080539 33 H 3.232474 2.146914 6.115702 12.202378 3.146021 34 H 3.212623 4.941408 1.960331 8.143957 4.318734 35 H 5.104881 6.114242 3.317385 10.935155 6.144798 36 H 6.909187 8.944473 3.347116 7.715656 8.217002 37 H 6.837630 9.056039 4.064106 5.635126 8.049686 38 H 8.006591 10.246813 5.828339 3.487885 9.050149 39 H 6.605174 8.632598 4.888554 3.493142 7.450438 40 H 5.141931 7.194450 2.523623 5.648773 6.215479 41 H 4.151475 4.379180 4.951123 10.715907 4.479004 42 H 7.066602 6.056292 8.291729 14.913561 7.010208 43 H 6.685203 5.999139 7.442726 14.673219 6.918202 44 H 3.256686 3.977600 4.043249 10.887853 4.123887 45 H 2.505031 4.191720 2.731796 9.124660 3.742359 46 H 5.631627 6.881603 3.003833 9.653076 6.619967 47 H 6.647469 7.870047 3.484817 10.568212 7.721671 48 H 6.080324 6.861183 4.186365 11.334236 6.941865 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336633 1.553672 0.000000 14 C 4.762024 2.550965 1.564250 0.000000 15 C 5.833520 3.921584 2.559085 1.535411 0.000000 16 C 5.437225 2.966184 2.521809 1.506225 2.487760 17 C 7.211972 4.770225 4.811728 3.916947 4.686611 18 C 6.651785 4.352368 4.260633 3.669834 4.361321 19 C 10.305069 8.899037 8.902478 8.914164 9.277652 20 C 7.349459 5.317498 5.267851 4.932936 5.495884 21 C 8.317074 6.335195 6.496775 6.138646 6.788387 22 C 9.185851 7.409281 7.560823 7.335596 7.902887 23 C 9.189323 7.607899 7.598922 7.531712 7.942856 24 C 8.321057 6.784858 6.581404 6.591863 6.877763 25 C 7.358385 5.597832 5.332399 5.232016 5.567038 26 C 3.216640 2.511576 1.526219 2.538023 3.006113 27 C 3.580953 3.564147 2.532108 3.629928 3.685470 28 C 4.220058 4.699075 3.806069 4.780682 4.691498 29 C 4.542611 5.060202 4.349725 5.134363 5.134204 30 C 4.255367 4.381187 3.848757 4.428261 4.667723 31 C 3.599630 3.107412 2.563105 3.124957 3.631343 32 H 3.129124 4.455196 5.201335 6.626713 7.605977 33 H 1.080602 2.859969 3.521828 4.816898 5.830574 34 H 4.312266 2.637332 1.925016 2.510565 3.102127 35 H 4.890808 2.755439 2.167089 1.092521 2.155599 36 H 8.137378 5.728432 5.870730 4.953822 5.686769 37 H 8.555198 6.479438 6.781942 6.302899 7.068894 38 H 10.013863 8.261005 8.516894 8.265686 8.884585 39 H 8.573983 7.250928 6.928456 7.068254 7.214795 40 H 6.824464 5.132177 4.629161 4.609167 4.786291 41 H 3.866260 3.800720 2.722467 3.871717 3.835258 42 H 5.366266 6.104458 5.432529 6.186610 6.103300 43 H 4.921783 5.064278 4.697787 5.102222 5.381309 44 H 2.748692 1.090823 2.189079 2.815716 4.233327 45 H 3.312150 1.090551 2.180854 2.756622 4.192753 46 H 5.999127 4.214096 2.776110 2.167617 1.091814 47 H 6.795993 4.718351 3.511372 2.173253 1.092585 48 H 5.799679 4.243670 2.823009 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736591 6.614951 5.704188 0.000000 20 C 3.596192 2.537573 1.474788 4.229500 0.000000 21 C 4.717044 3.035907 2.503715 3.720472 1.399704 22 C 5.972912 4.412313 3.775664 2.453975 2.420679 23 C 6.317338 5.203705 4.268155 1.436046 2.793456 24 C 5.537447 4.938048 3.764285 2.455228 2.420246 25 C 4.154600 3.755564 2.486373 3.722112 1.399242 26 C 3.866637 6.242941 5.753666 10.278324 6.758713 27 C 4.884785 7.246048 6.565729 10.526855 7.380039 28 C 6.140779 8.539157 7.919686 11.864975 8.761949 29 C 6.585648 8.989622 8.556582 12.904594 9.549831 30 C 5.872361 8.207763 7.956096 12.711685 9.085124 31 C 4.525011 6.841375 6.597611 11.465412 7.750604 32 H 6.780030 7.966939 7.062538 8.828854 7.132752 33 H 5.700988 7.616105 7.188848 11.216991 8.037687 34 H 2.481471 4.224687 3.204926 7.087583 3.796198 35 H 2.119681 4.264085 4.328117 9.794119 5.699110 36 H 3.490837 1.079674 2.207518 6.609676 2.938112 37 H 4.822416 2.754805 2.728487 4.585926 2.160049 38 H 6.860746 5.079423 4.649798 2.673079 3.404079 39 H 6.179347 5.874711 4.633345 2.675294 3.403526 40 H 3.775080 4.020377 2.684437 4.596281 2.149502 41 H 4.907963 7.152630 6.297685 9.772819 6.925318 42 H 7.651335 10.057703 9.634829 13.924532 10.622261 43 H 6.514099 8.762513 8.651957 13.599452 9.855852 44 H 3.363606 5.099495 4.955984 9.799430 6.064707 45 H 2.570052 3.919320 3.501410 8.039203 4.420351 46 H 2.772233 4.812526 4.207014 8.592410 5.106211 47 H 2.698704 4.503838 4.416072 9.461426 5.608345 48 H 3.440160 5.718012 5.414213 10.252410 6.540143 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012314 9.052134 9.014307 7.922925 6.718119 27 C 8.692140 9.598378 9.362285 8.159006 7.080252 28 C 10.075370 10.982266 10.724397 9.501499 8.446415 29 C 10.825140 11.831690 11.701231 10.534192 9.397800 30 C 10.294998 11.401528 11.433192 10.360113 9.134941 31 C 8.937154 10.067604 10.158336 9.135133 7.878164 32 H 7.880195 8.311857 8.044833 7.305113 6.819239 33 H 9.037117 9.991874 10.049958 9.160497 8.115463 34 H 5.110733 5.994685 5.835174 4.726562 3.549367 35 H 6.792844 8.061724 8.388436 7.536653 6.163748 36 H 2.942334 4.260801 5.270695 5.277379 4.277877 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256303 9.047665 8.679525 7.423662 6.446604 42 H 11.903494 12.899092 12.741057 11.554610 10.439827 43 H 11.018180 12.176865 12.292350 11.266020 10.008222 44 H 7.000117 8.154156 8.478663 7.726716 6.501412 45 H 5.336845 6.428439 6.730320 6.030479 4.854714 46 H 6.465636 7.451465 7.321064 6.159170 4.928353 47 H 6.815431 7.970584 8.111188 7.135713 5.820639 48 H 7.845779 8.947533 8.940229 7.825717 6.543650 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721586 2.393541 1.384112 32 H 5.588971 5.528934 6.322408 7.096246 7.144153 33 H 3.023827 3.480651 3.855739 3.864084 3.446823 34 H 3.197693 3.607136 4.991971 5.875995 5.636104 35 H 2.754823 4.036847 4.995663 5.051039 4.095080 36 H 7.296107 8.320886 9.608743 10.028327 9.201682 37 H 8.305298 9.125396 10.493545 11.128364 10.474026 38 H 10.022483 10.613270 11.997757 12.816781 12.340940 39 H 8.154240 8.206750 9.497243 10.623168 10.590189 40 H 5.914917 6.162788 7.507627 8.508320 8.336456 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742119 3.978629 4.912108 4.969493 4.043578 45 H 3.460850 4.470141 5.690294 6.118077 5.425897 46 H 3.332963 3.680905 4.777380 5.484317 5.256255 47 H 4.013245 4.746117 5.673324 5.998705 5.435542 48 H 2.670724 3.206775 3.962164 4.280347 3.887625 31 32 33 34 35 31 C 0.000000 32 H 6.439378 0.000000 33 H 2.994073 4.160185 0.000000 34 H 4.436749 4.953758 4.880506 0.000000 35 H 2.819288 7.125995 4.743081 3.509945 0.000000 36 H 7.838011 8.775828 8.548825 5.263607 5.209432 37 H 9.094838 8.332755 9.212008 5.639290 6.803562 38 H 10.992826 9.053346 10.825919 7.014364 8.929191 39 H 9.440666 7.360904 9.436471 5.011186 8.075686 40 H 7.137039 6.476271 7.538051 2.776214 5.624059 41 H 3.366582 5.174885 4.046730 3.163919 4.519901 42 H 3.386850 7.860353 4.626246 6.928848 6.059034 43 H 2.134960 7.939577 3.984821 6.557969 4.567210 44 H 2.809861 5.157841 2.720553 3.624600 2.575055 45 H 4.109248 4.588655 3.807001 2.528581 3.066311 46 H 4.263252 7.366485 6.151111 2.671101 3.060888 47 H 4.439924 8.572576 6.761866 3.919026 2.516864 48 H 3.085717 7.837829 5.633273 3.762645 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338271 0.000000 38 H 4.727927 2.459891 0.000000 39 H 6.287890 4.955361 4.299529 0.000000 40 H 4.742975 4.295670 4.955472 2.474565 0.000000 41 H 8.228341 8.801315 10.084833 7.368861 5.484634 42 H 11.092428 12.211505 13.888527 11.603256 9.530797 43 H 9.706872 11.113040 13.084233 11.548872 9.251656 44 H 5.990034 6.998940 8.950020 8.253343 6.082928 45 H 4.825417 5.436145 7.239945 6.608331 4.563919 46 H 5.823890 6.904160 8.479719 6.379575 4.038278 47 H 5.396285 7.008757 8.906570 7.545470 5.146883 48 H 6.716031 8.127201 9.939009 8.087352 5.699873 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460325 5.965949 4.524022 0.000000 45 H 4.538970 7.172949 6.080325 1.773375 0.000000 46 H 3.519518 6.445631 6.091328 4.761695 4.401845 47 H 4.914017 6.919827 6.017098 4.919071 4.847799 48 H 3.562764 5.182933 4.587411 4.429215 4.751765 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729503 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5820761187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5396253337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000009 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1112 588. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3046 2475. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000067 0.000000434 0.000000126 2 9 0.000000169 0.000000991 0.000000644 3 9 -0.000000234 0.000000809 -0.000000001 4 8 -0.000000035 -0.000000003 -0.000000246 5 7 0.000000652 -0.000000052 0.000000302 6 7 0.000000502 -0.000000426 0.000000451 7 7 0.000000780 -0.000000467 0.000000460 8 7 -0.000000210 -0.000000118 0.000000043 9 7 -0.000000134 -0.000002085 -0.000001211 10 6 0.000000370 -0.000000207 0.000000756 11 6 0.000000412 0.000000091 0.000000762 12 6 0.000000191 0.000000034 0.000000563 13 6 -0.000000067 0.000000431 0.000000243 14 6 -0.000000166 0.000000480 0.000000086 15 6 -0.000000449 0.000000851 -0.000000109 16 6 -0.000000098 0.000000208 -0.000000016 17 6 0.000000034 -0.000000072 -0.000000137 18 6 -0.000000020 -0.000000364 -0.000000268 19 6 -0.000000321 -0.000001686 -0.000001183 20 6 -0.000000073 -0.000000668 -0.000000411 21 6 -0.000000015 -0.000000940 -0.000000444 22 6 0.000000116 -0.000001371 -0.000000626 23 6 -0.000000129 -0.000001393 -0.000000874 24 6 -0.000000223 -0.000001168 -0.000000757 25 6 -0.000000198 -0.000000762 -0.000000674 26 6 -0.000000014 0.000000624 0.000000425 27 6 0.000000008 0.000000554 -0.000000021 28 6 -0.000000305 0.000000920 0.000000297 29 6 -0.000000098 0.000001172 0.000000403 30 6 0.000000061 0.000001243 0.000000649 31 6 -0.000000093 0.000001123 0.000000477 32 1 0.000000613 -0.000000733 0.000000422 33 1 0.000000544 0.000000301 0.000000759 34 1 -0.000000145 -0.000000077 -0.000000211 35 1 -0.000000062 0.000000770 0.000000289 36 1 0.000000092 -0.000000209 -0.000000072 37 1 0.000000168 -0.000000883 -0.000000260 38 1 0.000000090 -0.000001510 -0.000000618 39 1 -0.000000376 -0.000001191 -0.000001038 40 1 -0.000000316 -0.000000565 -0.000000652 41 1 -0.000000215 0.000000353 -0.000000077 42 1 -0.000000145 0.000001380 0.000000573 43 1 0.000000128 0.000001448 0.000000860 44 1 0.000000425 0.000000373 0.000000630 45 1 0.000000295 -0.000000005 0.000000442 46 1 -0.000000472 0.000000515 -0.000000375 47 1 -0.000000503 0.000000888 -0.000000243 48 1 -0.000000464 0.000000962 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002085 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000101 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= -1.12D-10 DEPred=-2.47D-11 R= 4.54D+00 Trust test= 4.54D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00116 0.00300 0.00515 0.00692 Eigenvalues --- 0.00930 0.01130 0.01422 0.01666 0.01765 Eigenvalues --- 0.01811 0.01974 0.02029 0.02106 0.02138 Eigenvalues --- 0.02158 0.02172 0.02190 0.02200 0.02211 Eigenvalues --- 0.02220 0.02225 0.02242 0.02246 0.02255 Eigenvalues --- 0.02279 0.02292 0.02301 0.02466 0.02543 Eigenvalues --- 0.02762 0.03033 0.03461 0.04082 0.04776 Eigenvalues --- 0.05122 0.05281 0.05499 0.05627 0.05801 Eigenvalues --- 0.06136 0.06365 0.06447 0.06919 0.07934 Eigenvalues --- 0.08120 0.09349 0.09596 0.11917 0.14061 Eigenvalues --- 0.14959 0.15668 0.15713 0.15861 0.15977 Eigenvalues --- 0.15994 0.16001 0.16003 0.16012 0.16018 Eigenvalues --- 0.16034 0.16082 0.16315 0.16960 0.18800 Eigenvalues --- 0.19233 0.20464 0.21409 0.21882 0.22539 Eigenvalues --- 0.22631 0.23089 0.23389 0.24169 0.24326 Eigenvalues --- 0.24678 0.24754 0.24995 0.25042 0.25578 Eigenvalues --- 0.25821 0.26071 0.26269 0.26929 0.28253 Eigenvalues --- 0.28910 0.29907 0.30454 0.30634 0.32617 Eigenvalues --- 0.33310 0.33849 0.34226 0.34505 0.34617 Eigenvalues --- 0.34693 0.34980 0.35181 0.35367 0.35487 Eigenvalues --- 0.35530 0.35554 0.35566 0.35678 0.35743 Eigenvalues --- 0.35895 0.36124 0.36221 0.36531 0.38987 Eigenvalues --- 0.39492 0.40006 0.41754 0.42435 0.42641 Eigenvalues --- 0.44566 0.45569 0.45859 0.46519 0.46732 Eigenvalues --- 0.47177 0.47668 0.47790 0.48209 0.48440 Eigenvalues --- 0.48945 0.50852 0.51982 0.52752 0.53120 Eigenvalues --- 0.53833 0.54541 0.59379 0.60894 0.62901 Eigenvalues --- 0.70771 0.72822 1.27162 Eigenvalue 1 is 4.17D-07 Eigenvector: D18 D19 D17 D13 D76 1 -0.37572 -0.37176 -0.28169 0.21523 0.20358 D74 D9 D75 D32 D73 1 0.19346 -0.19275 0.18086 -0.17927 0.17074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.47437049D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.52716 0.36744 0.99135 0.48596 -1.37191 Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92898 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.479843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989273 7.925546 6.668340 2 9 0 -2.028229 10.802305 2.837151 3 9 0 2.391099 9.503503 -0.018393 4 8 0 1.075346 8.397853 4.446934 5 7 0 1.119887 11.156096 5.091835 6 7 0 2.129499 10.893389 5.951701 7 7 0 2.733820 12.507382 4.485939 8 7 0 -0.506220 7.357878 6.483806 9 7 0 3.781045 4.284478 11.992063 10 6 0 3.068736 11.728224 5.548422 11 6 0 1.501769 12.113254 4.226182 12 6 0 -0.106918 10.393133 5.136785 13 6 0 -0.065874 9.168154 4.181987 14 6 0 -1.361321 8.310559 4.364268 15 6 0 -1.360253 7.093000 3.428834 16 6 0 -1.492473 7.854031 5.793638 17 6 0 -2.205979 7.239944 8.036164 18 6 0 -0.887114 7.011710 7.763650 19 6 0 2.993960 4.749299 11.278835 20 6 0 0.112627 6.436728 8.682843 21 6 0 -0.104843 6.412657 10.065340 22 6 0 0.834275 5.857820 10.919755 23 6 0 2.016934 5.323390 10.396753 24 6 0 2.249896 5.351654 9.017932 25 6 0 1.301816 5.905297 8.171677 26 6 0 0.050677 9.656701 2.740778 27 6 0 1.176477 9.341461 1.982419 28 6 0 1.295302 9.822047 0.688308 29 6 0 0.326972 10.619200 0.100290 30 6 0 -0.801758 10.940566 0.845827 31 6 0 -0.918484 10.458268 2.137930 32 1 0 4.028425 11.781705 6.042085 33 1 0 0.857903 12.485133 3.442063 34 1 0 0.938955 7.978513 5.313693 35 1 0 -2.220446 8.942253 4.126642 36 1 0 -2.753894 7.027078 8.941799 37 1 0 -1.006062 6.846837 10.484554 38 1 0 0.661442 5.844424 11.989765 39 1 0 3.168339 4.939350 8.616004 40 1 0 1.476615 5.924600 7.102457 41 1 0 1.956730 8.728780 2.413413 42 1 0 0.456135 10.978339 -0.913415 43 1 0 -1.591114 11.560465 0.437699 44 1 0 -0.943934 11.045948 4.885527 45 1 0 -0.221653 10.056365 6.167670 46 1 0 -0.473677 6.482265 3.610615 47 1 0 -2.250298 6.481973 3.596788 48 1 0 -1.354226 7.413452 2.384609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886447 0.000000 3 F 8.726441 5.419546 0.000000 4 O 4.656056 4.243226 4.784644 0.000000 5 N 5.459581 3.888367 5.519192 2.832981 0.000000 6 N 5.960159 5.195711 6.135328 3.098913 1.351925 7 N 7.649176 5.320046 5.424920 4.431735 2.190402 8 N 2.553792 5.242011 7.434835 2.780602 4.359847 9 N 9.350754 12.650776 13.168949 9.009419 10.095248 10 C 7.239755 5.846996 6.033076 4.034631 2.081782 11 C 6.608366 4.013586 5.061436 3.746301 1.345861 12 C 4.091775 3.024429 5.797189 2.419666 1.445401 13 C 4.033893 2.886151 4.877743 1.402122 2.487120 14 C 2.847317 2.997608 5.891647 2.439631 3.844844 15 C 3.720382 3.815131 5.636182 2.944709 5.042361 16 C 1.735117 4.209533 7.182103 2.950093 4.268557 17 C 1.718878 6.304899 9.546346 4.999042 5.921714 18 C 2.540447 6.319901 8.804312 4.095515 5.323775 19 C 8.194162 11.537907 12.271645 7.979217 9.101547 20 C 3.987052 7.603528 9.503055 4.766105 6.015176 21 C 4.706206 8.672666 10.838115 6.074565 6.981112 22 C 6.080258 9.897997 11.634337 6.957535 7.881494 23 C 6.762720 10.174941 11.228919 6.763080 7.935194 24 C 6.292408 9.285150 9.945500 5.617199 7.098078 25 C 4.975427 7.970386 9.011708 4.487520 6.090108 26 C 5.259653 2.375615 3.621336 2.354912 2.986446 27 C 6.427764 3.624192 2.346234 2.640920 3.600634 28 C 7.597045 4.077289 1.342263 4.025417 4.604509 29 C 7.835340 3.615371 2.349359 4.938397 5.082567 30 C 6.912108 2.342801 3.606434 4.791334 4.665592 31 C 5.588155 1.356026 4.063821 3.681327 3.656155 32 H 8.031827 6.921985 6.678356 4.766091 3.123132 33 H 6.782291 3.395229 4.818254 4.214606 2.134649 34 H 4.155581 4.786569 5.732840 0.972481 3.190453 35 H 2.843417 2.271459 6.225967 3.355772 4.121956 36 H 2.455862 7.214267 10.624908 6.061841 6.846692 37 H 4.433985 8.670255 11.353875 6.571968 7.222934 38 H 6.780586 10.751058 12.671876 7.974059 8.718112 39 H 7.115262 9.735179 9.797368 5.807152 7.433966 40 H 4.912882 7.366734 8.021929 3.651000 5.615907 41 H 6.573625 4.512090 2.588929 2.240884 3.710271 42 H 8.869803 4.502199 2.592353 5.981277 6.044435 43 H 7.347679 2.554065 4.505234 5.760737 5.401298 44 H 4.135064 2.330429 6.127807 3.358907 2.077029 45 H 3.528567 3.861670 6.737916 2.719154 2.041215 46 H 4.214377 4.655924 5.523090 2.601612 5.155400 47 H 3.473388 4.392224 6.613754 3.931063 5.953212 48 H 4.613673 3.484738 4.916319 3.335424 5.240008 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441846 6.403649 0.000000 9 N 9.104465 11.182787 7.626750 0.000000 10 C 1.319753 1.359458 5.723214 9.871030 0.000000 11 C 2.204434 1.319379 5.634048 11.260273 2.086134 12 C 2.432263 3.600478 3.344650 9.971297 3.469394 13 C 3.305751 4.368193 2.961314 9.982303 4.271637 14 C 4.623503 5.865007 2.476134 10.041738 5.719096 15 C 5.743360 6.869820 3.183141 10.375433 6.752325 16 C 4.730894 6.420693 1.301997 8.886629 5.989501 17 C 6.040614 8.046838 2.304973 7.760693 7.359085 18 C 5.239327 7.352343 1.379461 6.863598 6.542284 19 C 8.177744 10.314987 6.484462 1.159420 9.030427 20 C 5.602565 7.831825 2.463179 5.388915 6.823716 21 C 6.480067 8.736898 3.725846 4.831307 7.663511 22 C 7.191392 9.445577 4.870805 3.508376 8.264724 23 C 7.127135 9.330669 5.081004 2.595465 8.101512 24 C 6.334596 8.483960 4.247694 3.511230 7.305384 25 C 5.522175 7.695637 2.868430 4.834147 6.626458 26 C 4.020065 4.286166 4.427751 11.329726 4.613323 27 C 4.367142 4.326197 5.198900 11.513028 4.689740 28 C 5.435712 4.868507 6.550222 12.830373 5.513555 29 C 6.128890 5.347155 7.216628 13.909478 6.199141 30 C 5.887651 5.310898 6.686539 13.767504 6.141297 31 C 4.901467 4.801181 5.354346 12.542136 5.398349 32 H 2.098379 2.150395 6.350462 9.574542 1.080539 33 H 3.232474 2.146913 6.115700 12.202377 3.146021 34 H 3.212624 4.941393 1.960328 8.143954 4.318726 35 H 5.104879 6.114244 3.317384 10.935155 6.144798 36 H 6.909166 8.944463 3.347117 7.715658 8.216982 37 H 6.837622 9.056039 4.064109 5.635127 8.049677 38 H 8.006588 10.246812 5.828341 3.487887 9.050142 39 H 6.605171 8.632575 4.888551 3.493142 7.450422 40 H 5.141923 7.194425 2.523619 5.648773 6.215458 41 H 4.151490 4.379162 4.951121 10.715899 4.479007 42 H 7.066625 6.056307 8.291728 14.913556 7.010232 43 H 6.685220 5.999162 7.442724 14.673220 6.918225 44 H 3.256684 3.977603 4.043260 10.887872 4.123888 45 H 2.505028 4.191720 2.731804 9.124682 3.742358 46 H 5.631627 6.881588 3.003829 9.653061 6.619960 47 H 6.647468 7.870042 3.484809 10.568194 7.721667 48 H 6.080333 6.861183 4.186362 11.334225 6.941870 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336626 1.553672 0.000000 14 C 4.762021 2.550965 1.564250 0.000000 15 C 5.833514 3.921584 2.559086 1.535411 0.000000 16 C 5.437222 2.966185 2.521809 1.506226 2.487760 17 C 7.211970 4.770226 4.811728 3.916948 4.686612 18 C 6.651781 4.352372 4.260633 3.669833 4.361319 19 C 10.305066 8.899050 8.902478 8.914162 9.277641 20 C 7.349455 5.317506 5.267851 4.932935 5.495878 21 C 8.317077 6.335207 6.496778 6.138647 6.788382 22 C 9.185854 7.409295 7.560826 7.335596 7.902880 23 C 9.189320 7.607911 7.598922 7.531710 7.942846 24 C 8.321046 6.784865 6.581401 6.591858 6.877752 25 C 7.358373 5.597837 5.332395 5.232011 5.567028 26 C 3.216635 2.511576 1.526219 2.538023 3.006112 27 C 3.580939 3.564147 2.532108 3.629929 3.685470 28 C 4.220049 4.699075 3.806070 4.780683 4.691498 29 C 4.542613 5.060203 4.349726 5.134362 5.134202 30 C 4.255377 4.381187 3.848757 4.428259 4.667719 31 C 3.599639 3.107412 2.563105 3.124955 3.631339 32 H 3.129124 4.455195 5.201336 6.626710 7.605976 33 H 1.080602 2.859970 3.521818 4.816896 5.830565 34 H 4.312253 2.637335 1.925016 2.510564 3.102125 35 H 4.890812 2.755438 2.167089 1.092520 2.155599 36 H 8.137376 5.728433 5.870730 4.953823 5.686771 37 H 8.555207 6.479452 6.781948 6.302903 7.068892 38 H 10.013870 8.261021 8.516899 8.265687 8.884578 39 H 8.573966 7.250933 6.928451 7.068248 7.214782 40 H 6.824444 5.132176 4.629154 4.609160 4.786281 41 H 3.866237 3.800719 2.722468 3.871719 3.835262 42 H 5.366269 6.104458 5.432530 6.186610 6.103298 43 H 4.921799 5.064278 4.697787 5.102220 5.381304 44 H 2.748698 1.090822 2.189079 2.815720 4.233329 45 H 3.312152 1.090551 2.180853 2.756617 4.192751 46 H 5.999112 4.214095 2.776107 2.167617 1.091814 47 H 6.795989 4.718351 3.511372 2.173254 1.092585 48 H 5.799676 4.243672 2.823012 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736591 6.614952 5.704188 0.000000 20 C 3.596192 2.537574 1.474788 4.229501 0.000000 21 C 4.717045 3.035907 2.503715 3.720472 1.399704 22 C 5.972913 4.412313 3.775664 2.453976 2.420679 23 C 6.317337 5.203706 4.268155 1.436046 2.793456 24 C 5.537445 4.938049 3.764285 2.455228 2.420246 25 C 4.154598 3.755565 2.486373 3.722112 1.399243 26 C 3.866637 6.242942 5.753666 10.278323 6.758712 27 C 4.884786 7.246048 6.565728 10.526849 7.380036 28 C 6.140779 8.539158 7.919684 11.864969 8.761945 29 C 6.585648 8.989623 8.556581 12.904590 9.549829 30 C 5.872360 8.207764 7.956096 12.711684 9.085123 31 C 4.525010 6.841376 6.597611 11.465413 7.750604 32 H 6.780019 7.966915 7.062518 8.828839 7.132731 33 H 5.700989 7.616111 7.188850 11.216990 8.037687 34 H 2.481469 4.224683 3.204922 7.087580 3.796194 35 H 2.119681 4.264086 4.328117 9.794119 5.699110 36 H 3.490838 1.079674 2.207518 6.609678 2.938114 37 H 4.822419 2.754804 2.728488 4.585926 2.160050 38 H 6.860748 5.079423 4.649799 2.673080 3.404079 39 H 6.179344 5.874712 4.633345 2.675294 3.403526 40 H 3.775076 4.020378 2.684437 4.596281 2.149502 41 H 4.907964 7.152630 6.297684 9.772811 6.925314 42 H 7.651335 10.057704 9.634828 13.924527 10.622259 43 H 6.514097 8.762513 8.651956 13.599453 9.855851 44 H 3.363613 5.099504 4.955996 9.799448 6.064721 45 H 2.570050 3.919317 3.501416 8.039224 4.420363 46 H 2.772234 4.812529 4.207012 8.592397 5.106204 47 H 2.698702 4.503837 4.416066 9.461409 5.608334 48 H 3.440161 5.718013 5.414211 10.252400 6.540138 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424277 1.398649 0.000000 25 C 2.412896 2.787971 2.408521 1.386191 0.000000 26 C 8.012317 9.052137 9.014305 7.922920 6.718113 27 C 8.692140 9.598376 9.362280 8.158997 7.080244 28 C 10.075370 10.982265 10.724391 9.501489 8.446407 29 C 10.825142 11.831691 11.701228 10.534184 9.397792 30 C 10.295002 11.401532 11.433192 10.360108 9.134935 31 C 8.937159 10.067608 10.158337 9.135128 7.878158 32 H 7.880175 8.311839 8.044816 7.305093 6.819218 33 H 9.037126 9.991882 10.049957 9.160485 8.115452 34 H 5.110731 5.994683 5.835171 4.726557 3.549361 35 H 6.792847 8.061726 8.388436 7.536649 6.163744 36 H 2.942334 4.260802 5.270697 5.277381 4.277880 37 H 1.084641 2.134103 3.386311 3.871410 3.400323 38 H 2.147904 1.083961 2.155579 3.405554 3.871896 39 H 3.871038 3.405688 2.155061 1.084011 2.148114 40 H 3.393802 3.871540 3.392018 2.143659 1.083586 41 H 8.256301 9.047661 8.679518 7.423652 6.446594 42 H 11.903496 12.899093 12.741053 11.554602 10.439819 43 H 11.018185 12.176870 12.292350 11.266015 10.008216 44 H 7.000138 8.154177 8.478680 7.726727 6.501421 45 H 5.336861 6.428458 6.730339 6.030494 4.854726 46 H 6.465630 7.451456 7.321052 6.159157 4.928342 47 H 6.815420 7.970571 8.111172 7.135697 5.820625 48 H 7.845775 8.947528 8.940220 7.825707 6.543642 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394707 2.379139 2.721585 2.393541 1.384112 32 H 5.588983 5.528949 6.322432 7.096273 7.144178 33 H 3.023812 3.480621 3.855711 3.864070 3.446825 34 H 3.197693 3.607136 4.991972 5.875995 5.636103 35 H 2.754824 4.036848 4.995664 5.051040 4.095079 36 H 7.296108 8.320887 9.608743 10.028328 9.201683 37 H 8.305305 9.125400 10.493549 11.128371 10.474035 38 H 10.022487 10.613270 11.997758 12.816785 12.340947 39 H 8.154232 8.206738 9.497229 10.623157 10.590180 40 H 5.914907 6.162777 7.507615 8.508308 8.336445 41 H 2.145050 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403545 2.146329 1.083172 2.163020 43 H 3.409394 3.869069 3.378801 2.163072 1.083478 44 H 2.742116 3.978624 4.912103 4.969488 4.043574 45 H 3.460849 4.470143 5.690295 6.118078 5.425895 46 H 3.332958 3.680901 4.777375 5.484310 5.256247 47 H 4.013245 4.746119 5.673326 5.998706 5.435541 48 H 2.670726 3.206779 3.962167 4.280346 3.887621 31 32 33 34 35 31 C 0.000000 32 H 6.439395 0.000000 33 H 2.994076 4.160185 0.000000 34 H 4.436748 4.953751 4.880491 0.000000 35 H 2.819288 7.125994 4.743087 3.509943 0.000000 36 H 7.838012 8.775800 8.548833 5.263603 5.209434 37 H 9.094847 8.332737 9.212026 5.639289 6.803568 38 H 10.992833 9.053330 10.825933 7.014363 8.929195 39 H 9.440658 7.360885 9.436452 5.011180 8.075681 40 H 7.137029 6.476249 7.538030 2.776205 5.624053 41 H 3.366581 5.174894 4.046693 3.163920 4.519903 42 H 3.386850 7.860384 4.626233 6.928848 6.059035 43 H 2.134960 7.939603 3.984833 6.557968 4.567208 44 H 2.809858 5.157840 2.720562 3.624604 2.575057 45 H 4.109246 4.588653 3.807005 2.528588 3.066303 46 H 4.263245 7.366480 6.151093 2.671097 3.060887 47 H 4.439923 8.572572 6.761862 3.919021 2.516866 48 H 3.085713 7.837837 5.633265 3.762646 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338268 0.000000 38 H 4.727926 2.459891 0.000000 39 H 6.287893 4.955362 4.299530 0.000000 40 H 4.742978 4.295671 4.955473 2.474565 0.000000 41 H 8.228341 8.801316 10.084830 7.368848 5.484622 42 H 11.092429 12.211512 13.888531 11.603244 9.530785 43 H 9.706872 11.113049 13.084241 11.548863 9.251645 44 H 5.990043 6.998964 8.950044 8.253351 6.082931 45 H 4.825414 5.436161 7.239965 6.608346 4.563927 46 H 5.823893 6.904157 8.479711 6.379560 4.038266 47 H 5.396285 7.008750 8.906557 7.545452 5.146869 48 H 6.716033 8.127200 9.939004 8.087340 5.699863 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521033 0.000000 44 H 4.460321 5.965944 4.524018 0.000000 45 H 4.538973 7.172949 6.080321 1.773374 0.000000 46 H 3.519517 6.445624 6.091320 4.761695 4.401845 47 H 4.914021 6.919827 6.017096 4.919075 4.847794 48 H 3.562773 5.182932 4.587405 4.429216 4.751764 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327628 0.0729503 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5822274387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5397766442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000015 0.000003 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3653 3476. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3653 3476. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000184 0.000000590 -0.000000098 2 9 0.000000190 0.000000990 0.000000609 3 9 -0.000000362 0.000000863 0.000000096 4 8 0.000000030 0.000000152 -0.000000698 5 7 0.000000934 0.000000242 0.000000423 6 7 0.000000662 -0.000000919 -0.000000037 7 7 0.000000728 -0.000000557 0.000000436 8 7 -0.000000372 -0.000000140 0.000000695 9 7 -0.000000172 -0.000001999 -0.000001214 10 6 0.000000108 -0.000000021 0.000000854 11 6 0.000000661 0.000000361 0.000001132 12 6 -0.000000066 -0.000000146 0.000000679 13 6 -0.000000072 0.000000419 -0.000000035 14 6 -0.000000287 0.000000235 0.000000121 15 6 -0.000000104 0.000000988 0.000000080 16 6 -0.000000047 0.000000161 -0.000000183 17 6 0.000000292 -0.000000258 -0.000000325 18 6 0.000000147 -0.000000354 -0.000000398 19 6 -0.000000176 -0.000001843 -0.000001060 20 6 0.000000083 -0.000000757 -0.000000247 21 6 0.000000048 -0.000000927 -0.000000867 22 6 0.000000419 -0.000001488 -0.000000732 23 6 -0.000000416 -0.000001189 -0.000001113 24 6 -0.000000116 -0.000001255 -0.000000481 25 6 -0.000000632 -0.000000613 -0.000000453 26 6 -0.000000217 0.000000416 0.000000858 27 6 0.000000348 0.000000485 -0.000000272 28 6 -0.000000253 0.000000920 0.000000239 29 6 -0.000000039 0.000001127 0.000000477 30 6 0.000000156 0.000001278 0.000000548 31 6 -0.000000483 0.000001467 0.000000427 32 1 0.000000662 -0.000000782 0.000000323 33 1 0.000000345 0.000000346 0.000000764 34 1 -0.000000204 -0.000000230 0.000000176 35 1 -0.000000174 0.000000905 0.000000228 36 1 0.000000140 -0.000000202 -0.000000151 37 1 0.000000156 -0.000000857 -0.000000286 38 1 0.000000159 -0.000001518 -0.000000591 39 1 -0.000000445 -0.000001180 -0.000000967 40 1 -0.000000331 -0.000000575 -0.000000672 41 1 -0.000000169 0.000000261 -0.000000077 42 1 -0.000000190 0.000001366 0.000000637 43 1 0.000000209 0.000001410 0.000000851 44 1 0.000000309 0.000000513 0.000000497 45 1 0.000000440 -0.000000035 0.000000607 46 1 -0.000000577 0.000000501 -0.000000411 47 1 -0.000000660 0.000000810 -0.000000216 48 1 -0.000000480 0.000001040 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000626 RMS 0.000000158 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= -2.00D-11 DEPred=-9.48D-12 R= 2.11D+00 Trust test= 2.11D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00157 0.00313 0.00583 0.00734 Eigenvalues --- 0.00906 0.01003 0.01074 0.01524 0.01685 Eigenvalues --- 0.01818 0.01966 0.02038 0.02047 0.02106 Eigenvalues --- 0.02136 0.02158 0.02172 0.02192 0.02212 Eigenvalues --- 0.02219 0.02222 0.02237 0.02243 0.02249 Eigenvalues --- 0.02256 0.02281 0.02299 0.02319 0.02506 Eigenvalues --- 0.02516 0.02974 0.03497 0.04202 0.04385 Eigenvalues --- 0.04658 0.04958 0.05353 0.05497 0.05617 Eigenvalues --- 0.05624 0.05991 0.06122 0.06384 0.06999 Eigenvalues --- 0.07851 0.08179 0.08199 0.09577 0.13061 Eigenvalues --- 0.14385 0.15087 0.15672 0.15868 0.15957 Eigenvalues --- 0.15986 0.15994 0.16000 0.16004 0.16010 Eigenvalues --- 0.16028 0.16060 0.16191 0.17036 0.17773 Eigenvalues --- 0.18584 0.19525 0.20745 0.21578 0.21869 Eigenvalues --- 0.22364 0.22825 0.23033 0.23698 0.23959 Eigenvalues --- 0.24099 0.24346 0.24755 0.24995 0.25033 Eigenvalues --- 0.25197 0.25782 0.26054 0.26327 0.27414 Eigenvalues --- 0.28636 0.28851 0.29742 0.30302 0.31051 Eigenvalues --- 0.32003 0.33171 0.33786 0.34484 0.34619 Eigenvalues --- 0.34716 0.34789 0.35008 0.35151 0.35372 Eigenvalues --- 0.35475 0.35511 0.35553 0.35572 0.35645 Eigenvalues --- 0.35740 0.35956 0.36019 0.36117 0.37379 Eigenvalues --- 0.38511 0.39004 0.40239 0.42005 0.42258 Eigenvalues --- 0.42638 0.44665 0.45617 0.46098 0.46228 Eigenvalues --- 0.46680 0.47278 0.47497 0.47723 0.47844 Eigenvalues --- 0.48387 0.48733 0.50836 0.51836 0.52633 Eigenvalues --- 0.53182 0.53788 0.54183 0.57482 0.59916 Eigenvalues --- 0.63377 0.70615 1.27147 Eigenvalue 1 is 2.94D-06 Eigenvector: D16 D15 D14 D63 D67 1 -0.31284 -0.30843 -0.29290 0.28127 0.26978 D65 D19 D18 D64 D68 1 0.25633 -0.21515 -0.21074 0.20979 0.19829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.44747769D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16584 0.17717 0.11555 0.31287 0.22857 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 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.444693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989273 7.925538 6.668336 2 9 0 -2.028222 10.802313 2.837158 3 9 0 2.391097 9.503501 -0.018395 4 8 0 1.075347 8.397845 4.446929 5 7 0 1.119890 11.156094 5.091829 6 7 0 2.129516 10.893384 5.951679 7 7 0 2.733804 12.507402 4.485931 8 7 0 -0.506219 7.357874 6.483807 9 7 0 3.781040 4.284485 11.992075 10 6 0 3.068740 11.728233 5.548401 11 6 0 1.501752 12.113268 4.226186 12 6 0 -0.106911 10.393126 5.136788 13 6 0 -0.065872 9.168150 4.181987 14 6 0 -1.361320 8.310556 4.364268 15 6 0 -1.360254 7.093000 3.428832 16 6 0 -1.492472 7.854027 5.793637 17 6 0 -2.205980 7.239935 8.036160 18 6 0 -0.887114 7.011704 7.763649 19 6 0 2.993956 4.749303 11.278845 20 6 0 0.112626 6.436724 8.682844 21 6 0 -0.104843 6.412661 10.065342 22 6 0 0.834274 5.857827 10.919759 23 6 0 2.016931 5.323390 10.396759 24 6 0 2.249892 5.351645 9.017938 25 6 0 1.301812 5.905286 8.171681 26 6 0 0.050679 9.656701 2.740780 27 6 0 1.176477 9.341458 1.982418 28 6 0 1.295302 9.822048 0.688309 29 6 0 0.326976 10.619207 0.100294 30 6 0 -0.801753 10.940575 0.845834 31 6 0 -0.918479 10.458274 2.137935 32 1 0 4.028435 11.781716 6.042050 33 1 0 0.857873 12.485152 3.442080 34 1 0 0.938958 7.978505 5.313689 35 1 0 -2.220444 8.942253 4.126643 36 1 0 -2.753896 7.027066 8.941794 37 1 0 -1.006060 6.846847 10.484553 38 1 0 0.661443 5.844437 11.989769 39 1 0 3.168334 4.939336 8.616012 40 1 0 1.476611 5.924582 7.102460 41 1 0 1.956727 8.728772 2.413409 42 1 0 0.456138 10.978347 -0.913410 43 1 0 -1.591105 11.560479 0.437707 44 1 0 -0.943930 11.045939 4.885536 45 1 0 -0.221637 10.056356 6.167674 46 1 0 -0.473682 6.482260 3.610612 47 1 0 -2.250303 6.481976 3.596781 48 1 0 -1.354225 7.413454 2.384607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886449 0.000000 3 F 8.726439 5.419546 0.000000 4 O 4.656057 4.243227 4.784641 0.000000 5 N 5.459587 3.888357 5.519187 2.832988 0.000000 6 N 5.960177 5.195702 6.135306 3.098912 1.351925 7 N 7.649182 5.320026 5.424926 4.431756 2.190402 8 N 2.553792 5.242013 7.434836 2.780605 4.359852 9 N 9.350754 12.650775 13.168958 9.009424 10.095252 10 C 7.239770 5.846981 6.033063 4.034643 2.081782 11 C 6.608366 4.013567 5.061451 3.746321 1.345860 12 C 4.091777 3.024429 5.797189 2.419667 1.445401 13 C 4.033893 2.886152 4.877742 1.402122 2.487120 14 C 2.847315 2.997612 5.891646 2.439631 3.844845 15 C 3.720378 3.815137 5.636180 2.944707 5.042362 16 C 1.735116 4.209536 7.182102 2.950094 4.268562 17 C 1.718878 6.304900 9.546345 4.999044 5.921723 18 C 2.540448 6.319902 8.804313 4.095518 5.323782 19 C 8.194162 11.537906 12.271653 7.979222 9.101552 20 C 3.987052 7.603529 9.503058 4.766110 6.015183 21 C 4.706206 8.672662 10.838116 6.074567 6.981114 22 C 6.080258 9.897993 11.634339 6.957537 7.881495 23 C 6.762721 10.174941 11.228925 6.763086 7.935200 24 C 6.292409 9.285154 9.945510 5.617207 7.098089 25 C 4.975428 7.970391 9.011716 4.487528 6.090120 26 C 5.259652 2.375615 3.621336 2.354912 2.986440 27 C 6.427763 3.624193 2.346234 2.640918 3.600631 28 C 7.597043 4.077289 1.342263 4.025414 4.604502 29 C 7.835339 3.615372 2.349358 4.938395 5.082557 30 C 6.912108 2.342801 3.606434 4.791333 4.665580 31 C 5.588155 1.356026 4.063822 3.681327 3.656145 32 H 8.031847 6.921969 6.678333 4.766101 3.123132 33 H 6.782281 3.395205 4.818289 4.214629 2.134648 34 H 4.155584 4.786570 5.732838 0.972481 3.190459 35 H 2.843416 2.271463 6.225966 3.355772 4.121955 36 H 2.455863 7.214268 10.624908 6.061843 6.846701 37 H 4.433984 8.670247 11.353872 6.571967 7.222932 38 H 6.780586 10.751052 12.671876 7.974060 8.718110 39 H 7.115263 9.735186 9.797381 5.807162 7.433980 40 H 4.912883 7.366744 8.021940 3.651012 5.615924 41 H 6.573623 4.512090 2.588929 2.240881 3.710273 42 H 8.869802 4.502199 2.592353 5.981275 6.044424 43 H 7.347680 2.554065 4.505233 5.760736 5.401285 44 H 4.135058 2.330428 6.127811 3.358908 2.077028 45 H 3.528578 3.861676 6.737913 2.719152 2.041215 46 H 4.214372 4.655931 5.523093 2.601612 5.155405 47 H 3.473384 4.392227 6.613751 3.931062 5.953213 48 H 4.613670 3.484744 4.916314 3.335419 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441856 6.403662 0.000000 9 N 9.104475 11.182810 7.626751 0.000000 10 C 1.319753 1.359458 5.723230 9.871053 0.000000 11 C 2.204434 1.319378 5.634055 11.260285 2.086134 12 C 2.432264 3.600478 3.344646 9.971289 3.469395 13 C 3.305748 4.368200 2.961314 9.982304 4.271640 14 C 4.623505 5.865011 2.476135 10.041740 5.719101 15 C 5.743359 6.869827 3.183144 10.375442 6.752330 16 C 4.730905 6.420701 1.301997 8.886629 5.989513 17 C 6.040635 8.046850 2.304972 7.760693 7.359106 18 C 5.239344 7.352358 1.379460 6.863597 6.542305 19 C 8.177755 10.315011 6.484463 1.159420 9.030451 20 C 5.602582 7.831844 2.463179 5.388915 6.823740 21 C 6.480082 8.736910 3.725845 4.831307 7.663530 22 C 7.191405 9.445591 4.870804 3.508375 8.264744 23 C 7.127148 9.330692 5.081005 2.595465 8.101537 24 C 6.334612 8.483992 4.247697 3.511229 7.305415 25 C 5.522194 7.695667 2.868433 4.834147 6.626488 26 C 4.020052 4.286165 4.427752 11.329728 4.613314 27 C 4.367126 4.326205 5.198901 11.513034 4.689732 28 C 5.435691 4.868506 6.550223 12.830378 5.513539 29 C 6.128868 5.347141 7.216629 13.909483 6.199119 30 C 5.887632 5.310877 6.686541 13.767506 6.141275 31 C 4.901452 4.801165 5.354348 12.542138 5.398332 32 H 2.098379 2.150394 6.350481 9.574573 1.080539 33 H 3.232474 2.146914 6.115703 12.202387 3.146021 34 H 3.212628 4.941413 1.960331 8.143958 4.318741 35 H 5.104881 6.114241 3.317385 10.935156 6.144798 36 H 6.909190 8.944475 3.347116 7.715656 8.217005 37 H 6.837634 9.056043 4.064106 5.635126 8.049691 38 H 8.006600 10.246822 5.828340 3.487885 9.050158 39 H 6.605188 8.632613 4.888555 3.493141 7.450455 40 H 5.141942 7.194461 2.523623 5.648773 6.215492 41 H 4.151476 4.379183 4.951122 10.715906 4.479008 42 H 7.066601 6.056291 8.291729 14.913561 7.010208 43 H 6.685201 5.999135 7.442727 14.673222 6.918200 44 H 3.256686 3.977598 4.043252 10.887860 4.123886 45 H 2.505032 4.191720 2.731800 9.124667 3.742359 46 H 5.631629 6.881605 3.003832 9.653071 6.619971 47 H 6.647471 7.870048 3.484816 10.568208 7.721674 48 H 6.080325 6.861184 4.186364 11.334233 6.941867 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336634 1.553672 0.000000 14 C 4.762024 2.550965 1.564250 0.000000 15 C 5.833520 3.921583 2.559085 1.535411 0.000000 16 C 5.437226 2.966185 2.521809 1.506225 2.487760 17 C 7.211974 4.770226 4.811728 3.916947 4.686611 18 C 6.651788 4.352370 4.260634 3.669834 4.361320 19 C 10.305079 8.899043 8.902480 8.914164 9.277649 20 C 7.349465 5.317502 5.267852 4.932936 5.495882 21 C 8.317080 6.335198 6.496776 6.138646 6.788386 22 C 9.185858 7.409286 7.560825 7.335596 7.902885 23 C 9.189332 7.607905 7.598924 7.531712 7.942853 24 C 8.321067 6.784864 6.581406 6.591863 6.877760 25 C 7.358393 5.597837 5.332401 5.232016 5.567035 26 C 3.216639 2.511576 1.526218 2.538023 3.006113 27 C 3.580954 3.564147 2.532107 3.629928 3.685469 28 C 4.220058 4.699075 3.806069 4.780682 4.691498 29 C 4.542610 5.060202 4.349725 5.134363 5.134203 30 C 4.255364 4.381187 3.848757 4.428261 4.667723 31 C 3.599628 3.107412 2.563105 3.124958 3.631343 32 H 3.129124 4.455196 5.201337 6.626715 7.605981 33 H 1.080602 2.859968 3.521827 4.816897 5.830572 34 H 4.312269 2.637334 1.925016 2.510565 3.102126 35 H 4.890807 2.755439 2.167089 1.092521 2.155599 36 H 8.137380 5.728433 5.870730 4.953822 5.686768 37 H 8.555202 6.479440 6.781942 6.302899 7.068893 38 H 10.013870 8.261010 8.516896 8.265686 8.884583 39 H 8.573994 7.250934 6.928458 7.068254 7.214792 40 H 6.824472 5.132182 4.629163 4.609167 4.786288 41 H 3.866262 3.800720 2.722467 3.871717 3.835258 42 H 5.366265 6.104458 5.432529 6.186610 6.103300 43 H 4.921780 5.064278 4.697787 5.102223 5.381309 44 H 2.748690 1.090823 2.189078 2.815716 4.233326 45 H 3.312150 1.090551 2.180855 2.756622 4.192754 46 H 5.999128 4.214096 2.776109 2.167617 1.091814 47 H 6.795993 4.718351 3.511372 2.173253 1.092585 48 H 5.799679 4.243670 2.823010 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614951 5.704188 0.000000 20 C 3.596193 2.537574 1.474789 4.229500 0.000000 21 C 4.717044 3.035907 2.503715 3.720471 1.399704 22 C 5.972913 4.412313 3.775664 2.453975 2.420679 23 C 6.317338 5.203705 4.268155 1.436046 2.793456 24 C 5.537447 4.938048 3.764285 2.455228 2.420246 25 C 4.154600 3.755564 2.486373 3.722112 1.399242 26 C 3.866637 6.242942 5.753666 10.278326 6.758714 27 C 4.884785 7.246048 6.565729 10.526854 7.380039 28 C 6.140779 8.539157 7.919685 11.864974 8.761948 29 C 6.585648 8.989623 8.556582 12.904594 9.549831 30 C 5.872362 8.207764 7.956097 12.711686 9.085125 31 C 4.525011 6.841376 6.597612 11.465414 7.750605 32 H 6.780034 7.966943 7.062544 8.828873 7.132762 33 H 5.700988 7.616106 7.188850 11.217000 8.037692 34 H 2.481471 4.224686 3.204926 7.087584 3.796199 35 H 2.119681 4.264085 4.328117 9.794120 5.699110 36 H 3.490837 1.079674 2.207518 6.609676 2.938112 37 H 4.822416 2.754805 2.728487 4.585926 2.160049 38 H 6.860747 5.079424 4.649799 2.673079 3.404079 39 H 6.179347 5.874711 4.633345 2.675294 3.403526 40 H 3.775080 4.020377 2.684437 4.596281 2.149502 41 H 4.907962 7.152629 6.297684 9.772818 6.925317 42 H 7.651336 10.057704 9.634829 13.924532 10.622261 43 H 6.514100 8.762514 8.651958 13.599454 9.855853 44 H 3.363607 5.099497 4.955988 9.799437 6.064711 45 H 2.570054 3.919322 3.501414 8.039211 4.420356 46 H 2.772232 4.812525 4.207012 8.592406 5.106208 47 H 2.698704 4.503837 4.416071 9.461422 5.608343 48 H 3.440160 5.718011 5.414212 10.252407 6.540141 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012315 9.052135 9.014308 7.922926 6.718120 27 C 8.692139 9.598377 9.362284 8.159006 7.080251 28 C 10.075369 10.982266 10.724396 9.501498 8.446415 29 C 10.825141 11.831691 11.701231 10.534192 9.397800 30 C 10.294999 11.401530 11.433194 10.360114 9.134942 31 C 8.937156 10.067606 10.158338 9.135135 7.878165 32 H 7.880204 8.311869 8.044849 7.305131 6.819254 33 H 9.037121 9.991881 10.049966 9.160504 8.115469 34 H 5.110733 5.994686 5.835175 4.726564 3.549369 35 H 6.792845 8.061725 8.388437 7.536653 6.163748 36 H 2.942335 4.260802 5.270695 5.277379 4.277877 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871540 3.392017 2.143659 1.083586 41 H 8.256302 9.047664 8.679524 7.423661 6.446602 42 H 11.903494 12.899093 12.741057 11.554610 10.439827 43 H 11.018182 12.176868 12.292352 11.266022 10.008223 44 H 7.000122 8.154162 8.478670 7.726722 6.501417 45 H 5.336850 6.428445 6.730328 6.030487 4.854722 46 H 6.465634 7.451462 7.321060 6.159166 4.928349 47 H 6.815429 7.970582 8.111184 7.135709 5.820635 48 H 7.845778 8.947532 8.940226 7.825714 6.543648 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384112 32 H 5.588973 5.528936 6.322409 7.096245 7.144151 33 H 3.023825 3.480651 3.855739 3.864083 3.446820 34 H 3.197693 3.607135 4.991970 5.875995 5.636103 35 H 2.754824 4.036847 4.995663 5.051040 4.095081 36 H 7.296108 8.320886 9.608743 10.028328 9.201684 37 H 8.305299 9.125396 10.493545 11.128365 10.474028 38 H 10.022484 10.613269 11.997757 12.816782 12.340942 39 H 8.154241 8.206750 9.497242 10.623168 10.590190 40 H 5.914917 6.162788 7.507626 8.508319 8.336456 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742118 3.978628 4.912107 4.969492 4.043577 45 H 3.460850 4.470142 5.690294 6.118078 5.425897 46 H 3.332963 3.680904 4.777379 5.484316 5.256254 47 H 4.013245 4.746117 5.673324 5.998705 5.435542 48 H 2.670724 3.206775 3.962164 4.280347 3.887625 31 32 33 34 35 31 C 0.000000 32 H 6.439377 0.000000 33 H 2.994070 4.160184 0.000000 34 H 4.436749 4.953765 4.880508 0.000000 35 H 2.819289 7.125996 4.743078 3.509944 0.000000 36 H 7.838012 8.775831 8.548826 5.263606 5.209432 37 H 9.094840 8.332760 9.212011 5.639289 6.803563 38 H 10.992828 9.053357 10.825926 7.014364 8.929193 39 H 9.440667 7.360925 9.436479 5.011188 8.075686 40 H 7.137039 6.476286 7.538057 2.776216 5.624059 41 H 3.366582 5.174889 4.046731 3.163918 4.519901 42 H 3.386850 7.860352 4.626245 6.928847 6.059035 43 H 2.134960 7.939574 3.984817 6.557968 4.567211 44 H 2.809860 5.157839 2.720550 3.624601 2.575054 45 H 4.109249 4.588655 3.807001 2.528584 3.066311 46 H 4.263251 7.366490 6.151110 2.671099 3.060888 47 H 4.439925 8.572580 6.761864 3.919025 2.516865 48 H 3.085717 7.837833 5.633271 3.762644 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338272 0.000000 38 H 4.727928 2.459891 0.000000 39 H 6.287889 4.955361 4.299528 0.000000 40 H 4.742975 4.295670 4.955472 2.474565 0.000000 41 H 8.228340 8.801313 10.084831 7.368860 5.484633 42 H 11.092429 12.211506 13.888528 11.603256 9.530797 43 H 9.706874 11.113042 13.084236 11.548873 9.251657 44 H 5.990037 6.998944 8.950026 8.253349 6.082933 45 H 4.825419 5.436149 7.239950 6.608340 4.563927 46 H 5.823889 6.904159 8.479716 6.379570 4.038273 47 H 5.396284 7.008756 8.906568 7.545465 5.146879 48 H 6.716031 8.127201 9.939007 8.087349 5.699870 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460325 5.965948 4.524022 0.000000 45 H 4.538971 7.172949 6.080325 1.773375 0.000000 46 H 3.519517 6.445630 6.091327 4.761695 4.401847 47 H 4.914017 6.919826 6.017099 4.919071 4.847800 48 H 3.562765 5.182932 4.587411 4.429214 4.751766 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5817816665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5393308858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000011 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3100 1634. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1367 733. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000117 0.000000374 0.000000149 2 9 0.000000137 0.000000972 0.000000697 3 9 -0.000000333 0.000000869 0.000000093 4 8 -0.000000047 0.000000091 -0.000000156 5 7 0.000000487 -0.000000019 0.000000415 6 7 0.000000350 -0.000000135 0.000000667 7 7 0.000000640 -0.000000367 0.000000568 8 7 -0.000000128 -0.000000164 0.000000023 9 7 -0.000000124 -0.000002143 -0.000001209 10 6 0.000000590 -0.000000518 0.000000485 11 6 0.000000619 -0.000000010 0.000000622 12 6 0.000000304 0.000000128 0.000000490 13 6 -0.000000036 0.000000293 0.000000255 14 6 -0.000000162 0.000000497 0.000000042 15 6 -0.000000422 0.000000779 -0.000000146 16 6 -0.000000047 0.000000246 0.000000016 17 6 0.000000138 -0.000000096 -0.000000108 18 6 -0.000000046 -0.000000313 -0.000000259 19 6 -0.000000319 -0.000001621 -0.000001194 20 6 -0.000000118 -0.000000654 -0.000000441 21 6 0.000000004 -0.000000957 -0.000000511 22 6 0.000000044 -0.000001369 -0.000000649 23 6 -0.000000096 -0.000001430 -0.000000849 24 6 -0.000000222 -0.000001118 -0.000000791 25 6 -0.000000242 -0.000000717 -0.000000624 26 6 -0.000000079 0.000000620 0.000000412 27 6 0.000000035 0.000000592 -0.000000013 28 6 -0.000000175 0.000000924 0.000000118 29 6 -0.000000135 0.000001171 0.000000500 30 6 0.000000070 0.000001202 0.000000568 31 6 -0.000000122 0.000001109 0.000000413 32 1 0.000000630 -0.000000760 0.000000427 33 1 0.000000537 0.000000311 0.000000776 34 1 -0.000000152 -0.000000092 -0.000000158 35 1 -0.000000072 0.000000789 0.000000287 36 1 0.000000062 -0.000000202 -0.000000083 37 1 0.000000149 -0.000000908 -0.000000260 38 1 0.000000076 -0.000001536 -0.000000618 39 1 -0.000000368 -0.000001170 -0.000001032 40 1 -0.000000303 -0.000000541 -0.000000652 41 1 -0.000000187 0.000000380 -0.000000060 42 1 -0.000000132 0.000001368 0.000000572 43 1 0.000000120 0.000001405 0.000000859 44 1 0.000000353 0.000000381 0.000000660 45 1 0.000000322 -0.000000076 0.000000422 46 1 -0.000000492 0.000000541 -0.000000372 47 1 -0.000000519 0.000000879 -0.000000221 48 1 -0.000000472 0.000000992 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002143 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000475 RMS 0.000000112 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= 7.46D-11 DEPred=-1.44D-11 R=-5.16D+00 Trust test=-5.16D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- -0.38377 0.00000 0.00035 0.00313 0.00362 Eigenvalues --- 0.00654 0.00933 0.01171 0.01232 0.01528 Eigenvalues --- 0.01699 0.01792 0.01940 0.01954 0.02076 Eigenvalues --- 0.02105 0.02153 0.02172 0.02178 0.02194 Eigenvalues --- 0.02213 0.02214 0.02221 0.02233 0.02245 Eigenvalues --- 0.02267 0.02278 0.02281 0.02326 0.02420 Eigenvalues --- 0.02498 0.02890 0.03088 0.03199 0.03488 Eigenvalues --- 0.03697 0.04573 0.04779 0.05438 0.05580 Eigenvalues --- 0.05616 0.05744 0.06138 0.06395 0.06738 Eigenvalues --- 0.07586 0.08153 0.08254 0.09963 0.11296 Eigenvalues --- 0.13061 0.14460 0.14873 0.15768 0.15960 Eigenvalues --- 0.15987 0.15993 0.16001 0.16003 0.16013 Eigenvalues --- 0.16019 0.16076 0.16370 0.16440 0.16808 Eigenvalues --- 0.17826 0.18598 0.19775 0.21009 0.21838 Eigenvalues --- 0.22410 0.22653 0.23036 0.23147 0.23593 Eigenvalues --- 0.23914 0.24336 0.24786 0.24838 0.25102 Eigenvalues --- 0.25380 0.25521 0.25812 0.26360 0.27504 Eigenvalues --- 0.28531 0.29425 0.29672 0.30228 0.31341 Eigenvalues --- 0.32068 0.33247 0.33718 0.34192 0.34589 Eigenvalues --- 0.34617 0.34810 0.35040 0.35232 0.35329 Eigenvalues --- 0.35510 0.35514 0.35552 0.35620 0.35679 Eigenvalues --- 0.35781 0.36011 0.36356 0.36474 0.36918 Eigenvalues --- 0.39267 0.39996 0.40720 0.41641 0.42470 Eigenvalues --- 0.42892 0.45042 0.45570 0.45986 0.46063 Eigenvalues --- 0.46644 0.47074 0.47744 0.47873 0.48071 Eigenvalues --- 0.48657 0.49782 0.51339 0.52522 0.52976 Eigenvalues --- 0.53327 0.54322 0.57459 0.59221 0.62474 Eigenvalues --- 0.64793 0.68336 1.27104 Eigenvalue 2 is 3.32D-08 Eigenvector: D76 D19 D75 D18 D16 1 0.30907 -0.25877 0.25810 -0.24450 -0.23262 D74 D15 D73 D52 D48 1 0.22837 -0.21835 0.17740 0.16357 0.16096 Use linear search instead of GDIIS. RFO step: Lambda=-3.83768078D-01 EMin=-3.83768075D-01 I= 1 Eig= -3.84D-01 Dot1= 7.82D-08 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.82D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -5.47D-09. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07122116 RMS(Int)= 0.00062443 Iteration 2 RMS(Cart)= 0.00135887 RMS(Int)= 0.00002277 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00002277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00541 0.00542 3.28431 R2 3.24821 0.00000 0.00000 0.00879 0.00879 3.25700 R3 2.56252 0.00000 0.00000 0.00733 0.00733 2.56985 R4 2.53651 0.00000 0.00000 -0.01493 -0.01493 2.52158 R5 2.64963 0.00000 0.00000 -0.00912 -0.00912 2.64051 R6 1.83772 0.00000 0.00000 -0.01176 -0.01176 1.82596 R7 2.55477 0.00000 0.00000 -0.00050 -0.00051 2.55426 R8 2.54331 0.00000 0.00000 0.01517 0.01516 2.55847 R9 2.73141 0.00000 0.00000 -0.01653 -0.01653 2.71489 R10 2.49397 0.00000 0.00000 0.00205 0.00206 2.49603 R11 2.56900 0.00000 0.00000 -0.00407 -0.00406 2.56494 R12 2.49326 0.00000 0.00000 -0.02054 -0.02055 2.47272 R13 2.46042 0.00000 0.00000 0.01386 0.01386 2.47428 R14 2.60680 0.00000 0.00000 -0.01119 -0.01120 2.59560 R15 2.19099 0.00000 0.00000 0.00547 0.00547 2.19646 R16 2.04192 0.00000 0.00000 -0.00197 -0.00197 2.03996 R17 2.04204 0.00000 0.00000 0.00090 0.00090 2.04294 R18 2.93601 0.00000 0.00000 0.00829 0.00829 2.94431 R19 2.06136 0.00000 0.00000 0.00147 0.00147 2.06282 R20 2.06084 0.00000 0.00000 0.00584 0.00584 2.06668 R21 2.95600 0.00000 0.00000 -0.00834 -0.00834 2.94766 R22 2.88413 0.00000 0.00000 0.02715 0.02715 2.91128 R23 2.90151 0.00000 0.00000 -0.00014 -0.00014 2.90136 R24 2.84635 0.00000 0.00000 0.02089 0.02089 2.86724 R25 2.06456 0.00000 0.00000 0.00319 0.00319 2.06775 R26 2.06323 0.00000 0.00000 0.01093 0.01093 2.07416 R27 2.06469 0.00000 0.00000 -0.00989 -0.00989 2.05479 R28 2.06416 0.00000 0.00000 0.00297 0.00297 2.06713 R29 2.58123 0.00000 0.00000 -0.00726 -0.00726 2.57397 R30 2.04029 0.00000 0.00000 -0.00270 -0.00270 2.03759 R31 2.78695 0.00000 0.00000 -0.00360 -0.00360 2.78334 R32 2.71373 0.00000 0.00000 -0.01104 -0.01104 2.70270 R33 2.64506 0.00000 0.00000 0.00115 0.00115 2.64621 R34 2.64418 0.00000 0.00000 0.00475 0.00475 2.64893 R35 2.61835 0.00000 0.00000 0.00157 0.00157 2.61992 R36 2.04967 0.00000 0.00000 -0.00487 -0.00487 2.04480 R37 2.64415 0.00000 0.00000 0.00728 0.00728 2.65143 R38 2.04839 0.00000 0.00000 0.00283 0.00283 2.05122 R39 2.64306 0.00000 0.00000 0.00182 0.00181 2.64488 R40 2.61952 0.00000 0.00000 -0.00287 -0.00287 2.61665 R41 2.04848 0.00000 0.00000 0.00159 0.00159 2.05007 R42 2.04768 0.00000 0.00000 -0.00465 -0.00465 2.04303 R43 2.63338 0.00000 0.00000 0.01709 0.01709 2.65047 R44 2.63562 0.00000 0.00000 0.01221 0.01220 2.64782 R45 2.61835 0.00000 0.00000 0.00730 0.00730 2.62565 R46 2.04399 0.00000 0.00000 0.00316 0.00316 2.04715 R47 2.61772 0.00000 0.00000 0.00119 0.00119 2.61891 R48 2.62742 0.00000 0.00000 -0.00350 -0.00350 2.62392 R49 2.04690 0.00000 0.00000 -0.00299 -0.00299 2.04391 R50 2.61559 0.00000 0.00000 -0.00729 -0.00729 2.60830 R51 2.04748 0.00000 0.00000 -0.00417 -0.00417 2.04331 A1 1.56240 0.00000 0.00000 -0.00551 -0.00549 1.55692 A2 1.86624 0.00000 0.00000 -0.00832 -0.00832 1.85792 A3 1.91282 0.00000 0.00000 0.00912 0.00908 1.92190 A4 2.10773 0.00000 0.00000 0.01428 0.01430 2.12203 A5 2.26041 0.00000 0.00000 -0.02299 -0.02298 2.23743 A6 1.78667 0.00000 0.00000 -0.01682 -0.01684 1.76983 A7 1.78515 0.00000 0.00000 0.00322 0.00320 1.78834 A8 1.95873 0.00000 0.00000 0.00615 0.00613 1.96486 A9 2.01091 0.00000 0.00000 0.01138 0.01134 2.02225 A10 2.12208 0.00000 0.00000 -0.01051 -0.01054 2.11154 A11 2.15017 0.00000 0.00000 -0.00078 -0.00081 2.14936 A12 1.92920 0.00000 0.00000 -0.00694 -0.00697 1.92223 A13 2.14409 0.00000 0.00000 0.00320 0.00321 2.14731 A14 2.20988 0.00000 0.00000 0.00373 0.00375 2.21363 A15 1.95482 0.00000 0.00000 0.01120 0.01115 1.96596 A16 1.90521 0.00000 0.00000 -0.00886 -0.00882 1.89639 A17 1.85636 0.00000 0.00000 0.00995 0.00986 1.86622 A18 1.92897 0.00000 0.00000 -0.01169 -0.01167 1.91730 A19 1.91795 0.00000 0.00000 0.00251 0.00237 1.92032 A20 1.89844 0.00000 0.00000 -0.00267 -0.00265 1.89579 A21 1.91615 0.00000 0.00000 0.01504 0.01505 1.93120 A22 1.92926 0.00000 0.00000 0.00262 0.00263 1.93189 A23 1.86726 0.00000 0.00000 0.00159 0.00159 1.86885 A24 1.91641 0.00000 0.00000 -0.00617 -0.00625 1.91016 A25 1.90704 0.00000 0.00000 -0.00307 -0.00317 1.90388 A26 1.92706 0.00000 0.00000 -0.00969 -0.00974 1.91733 A27 1.94248 0.00000 0.00000 -0.01224 -0.01224 1.93024 A28 1.92716 0.00000 0.00000 0.01674 0.01674 1.94390 A29 1.88483 0.00000 0.00000 -0.00820 -0.00822 1.87660 A30 1.91544 0.00000 0.00000 -0.00409 -0.00403 1.91142 A31 1.90344 0.00000 0.00000 0.00625 0.00619 1.90963 A32 1.88934 0.00000 0.00000 0.00178 0.00180 1.89113 A33 1.92059 0.00000 0.00000 -0.00965 -0.00965 1.91094 A34 1.92757 0.00000 0.00000 0.00065 0.00065 1.92822 A35 1.92814 0.00000 0.00000 0.00181 0.00181 1.92995 A36 1.89976 0.00000 0.00000 0.00456 0.00455 1.90432 A37 1.89525 0.00000 0.00000 0.00129 0.00128 1.89653 A38 1.89180 0.00000 0.00000 0.00157 0.00157 1.89336 A39 1.98442 0.00000 0.00000 -0.00509 -0.00508 1.97934 A40 2.14244 0.00000 0.00000 0.00738 0.00738 2.14982 A41 2.15625 0.00000 0.00000 -0.00232 -0.00232 2.15393 A42 1.92611 0.00000 0.00000 0.00775 0.00774 1.93385 A43 2.11165 0.00000 0.00000 -0.00352 -0.00351 2.10814 A44 2.24516 0.00000 0.00000 -0.00428 -0.00428 2.24088 A45 1.99300 0.00000 0.00000 -0.00323 -0.00325 1.98976 A46 2.08165 0.00000 0.00000 0.00613 0.00613 2.08778 A47 2.20847 0.00000 0.00000 -0.00294 -0.00293 2.20554 A48 2.11413 0.00000 0.00000 0.00466 0.00465 2.11878 A49 2.09037 0.00000 0.00000 -0.00065 -0.00065 2.08971 A50 2.07869 0.00000 0.00000 -0.00400 -0.00400 2.07469 A51 2.10674 0.00000 0.00000 0.00366 0.00366 2.11040 A52 2.09897 0.00000 0.00000 0.00070 0.00070 2.09967 A53 2.07730 0.00000 0.00000 -0.00430 -0.00430 2.07300 A54 2.08902 0.00000 0.00000 -0.00191 -0.00191 2.08711 A55 2.10087 0.00000 0.00000 0.00379 0.00379 2.10465 A56 2.09326 0.00000 0.00000 -0.00187 -0.00187 2.09139 A57 2.09227 0.00000 0.00000 0.00065 0.00065 2.09292 A58 2.09473 0.00000 0.00000 0.00123 0.00123 2.09596 A59 2.09618 0.00000 0.00000 -0.00187 -0.00188 2.09430 A60 2.08977 0.00000 0.00000 0.00160 0.00159 2.09136 A61 2.09319 0.00000 0.00000 -0.00378 -0.00377 2.08942 A62 2.10022 0.00000 0.00000 0.00217 0.00218 2.10240 A63 2.10591 0.00000 0.00000 0.00249 0.00249 2.10840 A64 2.08381 0.00000 0.00000 -0.00048 -0.00048 2.08334 A65 2.09345 0.00000 0.00000 -0.00201 -0.00201 2.09143 A66 2.09806 0.00000 0.00000 0.00875 0.00875 2.10681 A67 2.14013 0.00000 0.00000 -0.00686 -0.00686 2.13327 A68 2.04448 0.00000 0.00000 -0.00176 -0.00177 2.04271 A69 2.09336 0.00000 0.00000 -0.00271 -0.00271 2.09065 A70 2.08756 0.00000 0.00000 -0.00453 -0.00454 2.08302 A71 2.10223 0.00000 0.00000 0.00726 0.00726 2.10949 A72 2.07082 0.00000 0.00000 -0.00083 -0.00084 2.06998 A73 2.07573 0.00000 0.00000 0.00514 0.00513 2.08087 A74 2.13663 0.00000 0.00000 -0.00430 -0.00430 2.13234 A75 2.06336 0.00000 0.00000 0.00727 0.00728 2.07063 A76 2.09984 0.00000 0.00000 -0.00770 -0.00770 2.09215 A77 2.11998 0.00000 0.00000 0.00042 0.00042 2.12040 A78 2.08116 0.00000 0.00000 0.00252 0.00252 2.08368 A79 2.11964 0.00000 0.00000 0.00586 0.00587 2.12550 A80 2.08239 0.00000 0.00000 -0.00839 -0.00839 2.07400 A81 2.08474 0.00000 0.00000 -0.00753 -0.00752 2.07721 A82 2.05101 0.00000 0.00000 0.00855 0.00855 2.05957 A83 2.14739 0.00000 0.00000 -0.00102 -0.00103 2.14636 A84 3.14024 0.00000 0.00000 0.00552 0.00552 3.14576 A85 3.14358 0.00000 0.00000 0.00424 0.00424 3.14782 D1 -0.00050 0.00000 0.00000 -0.00149 -0.00148 -0.00198 D2 3.12893 0.00000 0.00000 -0.00321 -0.00320 3.12573 D3 0.00835 0.00000 0.00000 -0.00151 -0.00151 0.00684 D4 -3.11072 0.00000 0.00000 0.00052 0.00052 -3.11020 D5 1.21919 0.00000 0.00000 0.00194 0.00195 1.22115 D6 -0.89759 0.00000 0.00000 -0.00192 -0.00195 -0.89954 D7 -2.99648 0.00000 0.00000 0.00735 0.00737 -2.98911 D8 0.00641 0.00000 0.00000 0.01211 0.01203 0.01844 D9 3.08282 0.00000 0.00000 0.01720 0.01727 3.10008 D10 -0.00808 0.00000 0.00000 -0.00419 -0.00424 -0.01232 D11 3.13787 0.00000 0.00000 -0.00288 -0.00290 3.13498 D12 -3.07706 0.00000 0.00000 -0.01187 -0.01187 -3.08893 D13 0.06890 0.00000 0.00000 -0.01055 -0.01053 0.05837 D14 -1.60380 0.00000 0.00000 -0.01268 -0.01272 -1.61652 D15 2.53734 0.00000 0.00000 0.00088 0.00088 2.53822 D16 0.49183 0.00000 0.00000 0.00314 0.00320 0.49503 D17 1.45817 0.00000 0.00000 -0.00468 -0.00474 1.45343 D18 -0.68388 0.00000 0.00000 0.00888 0.00886 -0.67502 D19 -2.72938 0.00000 0.00000 0.01114 0.01118 -2.71820 D20 -0.00292 0.00000 0.00000 -0.01670 -0.01664 -0.01956 D21 3.13185 0.00000 0.00000 -0.00158 -0.00156 3.13029 D22 -0.00170 0.00000 0.00000 0.01439 0.01448 0.01278 D23 -3.13635 0.00000 0.00000 -0.00095 -0.00092 -3.13727 D24 0.00578 0.00000 0.00000 -0.00561 -0.00557 0.00021 D25 -3.14038 0.00000 0.00000 -0.00699 -0.00698 3.13582 D26 -0.00752 0.00000 0.00000 0.00405 0.00406 -0.00346 D27 -3.13684 0.00000 0.00000 0.00572 0.00572 -3.13113 D28 0.01437 0.00000 0.00000 -0.00536 -0.00536 0.00901 D29 -3.13851 0.00000 0.00000 -0.00863 -0.00864 3.13604 D30 0.92969 0.00000 0.00000 0.01632 0.01635 0.94604 D31 3.05417 0.00000 0.00000 0.02530 0.02531 3.07949 D32 -1.11308 0.00000 0.00000 0.00752 0.00754 -1.10553 D33 3.05819 0.00000 0.00000 0.00443 0.00443 3.06261 D34 -1.10051 0.00000 0.00000 0.01341 0.01339 -1.08712 D35 1.01542 0.00000 0.00000 -0.00437 -0.00438 1.01105 D36 -1.12961 0.00000 0.00000 -0.00470 -0.00470 -1.13431 D37 0.99487 0.00000 0.00000 0.00428 0.00426 0.99914 D38 3.11081 0.00000 0.00000 -0.01350 -0.01351 3.09730 D39 -1.03088 0.00000 0.00000 0.00244 0.00249 -1.02839 D40 1.10092 0.00000 0.00000 0.00049 0.00048 1.10140 D41 -3.11962 0.00000 0.00000 0.00725 0.00721 -3.11241 D42 3.13567 0.00000 0.00000 -0.01399 -0.01392 3.12175 D43 -1.01571 0.00000 0.00000 -0.01595 -0.01593 -1.03164 D44 1.04694 0.00000 0.00000 -0.00918 -0.00920 1.03774 D45 1.03181 0.00000 0.00000 -0.00001 0.00002 1.03183 D46 -3.11957 0.00000 0.00000 -0.00197 -0.00200 -3.12157 D47 -1.05692 0.00000 0.00000 0.00480 0.00474 -1.05219 D48 -0.03448 0.00000 0.00000 -0.00132 -0.00131 -0.03579 D49 -3.14059 0.00000 0.00000 -0.00566 -0.00566 3.13694 D50 2.03895 0.00000 0.00000 0.01581 0.01580 2.05475 D51 -1.06716 0.00000 0.00000 0.01147 0.01146 -1.05570 D52 -2.13478 0.00000 0.00000 0.00009 0.00010 -2.13468 D53 1.04230 0.00000 0.00000 -0.00426 -0.00425 1.03805 D54 1.00279 0.00000 0.00000 0.00580 0.00583 1.00862 D55 3.10063 0.00000 0.00000 0.00568 0.00571 3.10633 D56 -1.08979 0.00000 0.00000 0.00922 0.00925 -1.08054 D57 -1.13577 0.00000 0.00000 -0.00434 -0.00435 -1.14012 D58 0.96206 0.00000 0.00000 -0.00446 -0.00447 0.95759 D59 3.05483 0.00000 0.00000 -0.00092 -0.00093 3.05390 D60 3.08044 0.00000 0.00000 -0.00782 -0.00784 3.07260 D61 -1.10491 0.00000 0.00000 -0.00794 -0.00796 -1.11287 D62 0.98786 0.00000 0.00000 -0.00440 -0.00442 0.98344 D63 2.36430 0.00000 0.00000 -0.00801 -0.00799 2.35631 D64 -0.79065 0.00000 0.00000 -0.00992 -0.00989 -0.80054 D65 -1.77126 0.00000 0.00000 -0.01498 -0.01497 -1.78623 D66 1.35698 0.00000 0.00000 -0.01688 -0.01688 1.34010 D67 0.30441 0.00000 0.00000 -0.00872 -0.00875 0.29566 D68 -2.85054 0.00000 0.00000 -0.01063 -0.01066 -2.86120 D69 -0.01445 0.00000 0.00000 0.00412 0.00412 -0.01033 D70 3.13940 0.00000 0.00000 0.00760 0.00759 -3.13620 D71 3.10243 0.00000 0.00000 0.00192 0.00193 3.10436 D72 -0.02691 0.00000 0.00000 0.00541 0.00540 -0.02151 D73 2.83034 0.00000 0.00000 0.01993 0.01994 2.85028 D74 -0.31031 0.00000 0.00000 0.01535 0.01535 -0.29496 D75 -0.32406 0.00000 0.00000 0.01623 0.01623 -0.30783 D76 2.81847 0.00000 0.00000 0.01165 0.01164 2.83011 D77 3.12989 0.00000 0.00000 -0.00843 -0.00844 3.12145 D78 -0.03199 0.00000 0.00000 -0.00482 -0.00481 -0.03680 D79 -0.01264 0.00000 0.00000 -0.00388 -0.00388 -0.01652 D80 3.10866 0.00000 0.00000 -0.00026 -0.00026 3.10841 D81 -3.13349 0.00000 0.00000 0.00606 0.00605 -3.12743 D82 0.00278 0.00000 0.00000 0.00538 0.00537 0.00816 D83 0.00903 0.00000 0.00000 0.00157 0.00157 0.01060 D84 -3.13789 0.00000 0.00000 0.00089 0.00089 -3.13699 D85 0.00728 0.00000 0.00000 0.00283 0.00283 0.01011 D86 3.13877 0.00000 0.00000 0.00351 0.00351 -3.14090 D87 -3.11428 0.00000 0.00000 -0.00080 -0.00080 -3.11507 D88 0.01722 0.00000 0.00000 -0.00012 -0.00011 0.01711 D89 3.13984 0.00000 0.00000 0.00295 0.00295 -3.14039 D90 0.00181 0.00000 0.00000 0.00057 0.00058 0.00238 D91 0.00830 0.00000 0.00000 0.00224 0.00224 0.01054 D92 -3.12973 0.00000 0.00000 -0.00014 -0.00013 -3.12987 D93 3.13979 0.00000 0.00000 -0.00521 -0.00521 3.13458 D94 0.00055 0.00000 0.00000 -0.00361 -0.00361 -0.00306 D95 -0.00536 0.00000 0.00000 -0.00283 -0.00283 -0.00819 D96 3.13858 0.00000 0.00000 -0.00124 -0.00124 3.13734 D97 -0.00013 0.00000 0.00000 0.00174 0.00173 0.00161 D98 -3.13637 0.00000 0.00000 0.00242 0.00241 -3.13395 D99 3.13910 0.00000 0.00000 0.00013 0.00012 3.13923 D100 0.00286 0.00000 0.00000 0.00081 0.00080 0.00367 D101 -3.10716 0.00000 0.00000 -0.00513 -0.00514 -3.11230 D102 0.02516 0.00000 0.00000 -0.00375 -0.00376 0.02139 D103 0.00085 0.00000 0.00000 -0.00113 -0.00113 -0.00028 D104 3.13316 0.00000 0.00000 0.00025 0.00025 3.13341 D105 -0.02554 0.00000 0.00000 0.00237 0.00236 -0.02318 D106 3.10529 0.00000 0.00000 0.00270 0.00268 3.10797 D107 -3.13267 0.00000 0.00000 -0.00205 -0.00204 -3.13472 D108 -0.00185 0.00000 0.00000 -0.00173 -0.00172 -0.00357 D109 3.14048 0.00000 0.00000 0.00249 0.00249 -3.14022 D110 0.00073 0.00000 0.00000 0.00196 0.00196 0.00268 D111 0.00824 0.00000 0.00000 0.00116 0.00115 0.00940 D112 -3.13151 0.00000 0.00000 0.00063 0.00062 -3.13089 D113 -3.14111 0.00000 0.00000 -0.00046 -0.00047 -3.14158 D114 -0.00087 0.00000 0.00000 -0.00206 -0.00207 -0.00294 D115 -0.00136 0.00000 0.00000 0.00006 0.00006 -0.00130 D116 3.13887 0.00000 0.00000 -0.00154 -0.00153 3.13734 D117 0.00039 0.00000 0.00000 -0.00284 -0.00284 -0.00246 D118 3.14130 0.00000 0.00000 -0.00120 -0.00120 3.14010 D119 -3.13983 0.00000 0.00000 -0.00121 -0.00122 -3.14105 D120 0.00108 0.00000 0.00000 0.00043 0.00043 0.00151 D121 3.13226 0.00000 0.00000 0.00400 0.00399 3.13625 D122 0.00124 0.00000 0.00000 0.00377 0.00377 0.00500 D123 -0.00867 0.00000 0.00000 0.00239 0.00239 -0.00628 D124 -3.13969 0.00000 0.00000 0.00216 0.00216 -3.13753 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.426357 0.000006 NO RMS Displacement 0.071326 0.000004 NO Predicted change in Energy=-2.998195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968025 7.971081 6.704028 2 9 0 -2.006276 10.795032 2.852284 3 9 0 2.358689 9.463377 -0.079449 4 8 0 1.112090 8.415785 4.458605 5 7 0 1.125434 11.218711 5.061321 6 7 0 2.150549 11.019141 5.919394 7 7 0 2.661082 12.618077 4.391659 8 7 0 -0.489713 7.363343 6.526142 9 7 0 3.707578 4.108167 12.000763 10 6 0 3.035201 11.894823 5.477580 11 6 0 1.455179 12.168743 4.154840 12 6 0 -0.074394 10.431203 5.126322 13 6 0 -0.024559 9.184091 4.193704 14 6 0 -1.319912 8.337385 4.389240 15 6 0 -1.311256 7.114772 3.460589 16 6 0 -1.469659 7.879920 5.828142 17 6 0 -2.185943 7.264949 8.067947 18 6 0 -0.874479 7.015154 7.797877 19 6 0 2.932940 4.612396 11.296020 20 6 0 0.106771 6.412001 8.715884 21 6 0 -0.122499 6.358501 10.096263 22 6 0 0.797190 5.767214 10.948708 23 6 0 1.979963 5.225341 10.423310 24 6 0 2.226551 5.286375 9.046948 25 6 0 1.296349 5.873626 8.206007 26 6 0 0.077720 9.653511 2.729948 27 6 0 1.196339 9.326853 1.949448 28 6 0 1.284884 9.789667 0.642355 29 6 0 0.298198 10.576500 0.069669 30 6 0 -0.813926 10.908730 0.831766 31 6 0 -0.908190 10.447496 2.129256 32 1 0 3.994393 12.007334 5.959876 33 1 0 0.788038 12.487594 3.366178 34 1 0 0.973745 8.012417 5.325673 35 1 0 -2.172197 8.976961 4.140562 36 1 0 -2.735148 7.055650 8.971929 37 1 0 -1.018550 6.794325 10.518176 38 1 0 0.613744 5.728133 12.017840 39 1 0 3.144378 4.869491 8.646073 40 1 0 1.483515 5.914474 7.141988 41 1 0 1.984976 8.721072 2.379139 42 1 0 0.407226 10.919719 -0.950208 43 1 0 -1.613016 11.520611 0.436532 44 1 0 -0.922045 11.063290 4.855133 45 1 0 -0.192516 10.116193 6.166932 46 1 0 -0.418319 6.508853 3.661216 47 1 0 -2.197943 6.506892 3.623671 48 1 0 -1.293518 7.428036 2.412677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.871918 0.000000 3 F 8.753079 5.424139 0.000000 4 O 4.678357 4.238548 4.821348 0.000000 5 N 5.477407 3.855770 5.570425 2.867026 0.000000 6 N 6.008837 5.170743 6.200793 3.160658 1.351657 7 N 7.656923 5.241889 5.480364 4.479187 2.182862 8 N 2.557932 5.251065 7.493823 2.819241 4.429251 9 N 9.356344 12.690822 13.282670 9.065113 10.265630 10 C 7.275895 5.789492 6.103292 4.103702 2.068238 11 C 6.609346 3.945302 5.105344 3.780830 1.353883 12 C 4.112719 3.005959 5.827233 2.432180 1.436656 13 C 4.054271 2.884742 4.900786 1.397297 2.492974 14 C 2.865082 2.978818 5.896537 2.434254 3.838417 15 C 3.741396 3.794391 5.613939 2.925966 5.034095 16 C 1.737983 4.200186 7.215485 2.971230 4.297679 17 C 1.723529 6.300548 9.584719 5.022827 5.969695 18 C 2.548183 6.326716 8.859991 4.130250 5.399841 19 C 8.196861 11.572273 12.379947 8.033150 9.261854 20 C 3.991575 7.619563 9.578096 4.811470 6.123559 21 C 4.712185 8.700957 10.924361 6.126974 7.108419 22 C 6.086968 9.934307 11.735423 7.016803 8.030435 23 C 6.771612 10.209407 11.331916 6.819812 8.087127 24 C 6.299249 9.307845 10.037725 5.664637 7.231202 25 C 4.983988 7.986858 9.091956 4.532057 6.203885 26 C 5.282087 2.379302 3.623766 2.364348 2.997142 27 C 6.464215 3.636950 2.342247 2.670770 3.642513 28 C 7.624852 4.089778 1.334363 4.059701 4.647026 29 C 7.840354 3.619573 2.346679 4.959221 5.100328 30 C 6.910382 2.348855 3.603448 4.803985 4.663297 31 C 5.595006 1.359906 4.064402 3.692594 3.650672 32 H 8.082101 6.865481 6.754310 4.843625 3.108094 33 H 6.756341 3.307121 4.846152 4.228243 2.144157 34 H 4.176017 4.768766 5.765302 0.966257 3.220747 35 H 2.866443 2.234405 6.210799 3.347030 4.092384 36 H 2.456750 7.208626 10.661696 6.084513 6.894057 37 H 4.442177 8.703285 11.438499 6.624739 7.345007 38 H 6.789439 10.795619 12.780504 8.038274 8.877017 39 H 7.124105 9.757523 9.892210 5.851605 7.565657 40 H 4.923175 7.375639 8.093812 3.687147 5.708969 41 H 6.618109 4.522750 2.595253 2.275809 3.764453 42 H 8.869843 4.505495 2.585993 6.001814 6.061658 43 H 7.329169 2.552837 4.502542 5.765693 5.383208 44 H 4.143211 2.293234 6.137837 3.362175 2.063696 45 H 3.548721 3.838937 6.778797 2.740759 2.043261 46 H 4.230581 4.641907 5.516662 2.571842 5.150362 47 H 3.496495 4.361183 6.573948 3.911177 5.942467 48 H 4.638379 3.469573 4.867434 3.308839 5.218798 6 7 8 9 10 6 N 0.000000 7 N 2.269629 0.000000 8 N 4.550164 6.488125 0.000000 9 N 9.336431 11.463516 7.627902 0.000000 10 C 1.320844 1.357309 5.835993 10.180178 0.000000 11 C 2.217831 1.308506 5.700662 11.471909 2.078736 12 C 2.434133 3.578404 3.397610 10.076807 3.454728 13 C 3.328139 4.363956 2.995290 10.032150 4.284686 14 C 4.645135 5.845737 2.490851 10.054711 5.727727 15 C 5.768354 6.850747 3.183447 10.351953 6.768222 16 C 4.792592 6.447995 1.309332 8.895569 6.044510 17 C 6.124982 8.103378 2.294349 7.756668 7.443527 18 C 5.358303 7.449515 1.373532 6.863677 6.669374 19 C 8.400394 10.575209 6.483363 1.162314 9.321933 20 C 5.763951 7.983659 2.460856 5.391093 7.008827 21 C 6.658420 8.914771 3.726971 4.833282 7.871097 22 C 7.396507 9.664539 4.874714 3.511355 8.514078 23 C 7.340468 9.565421 5.085103 2.592506 8.369932 24 C 6.530847 8.695653 4.248099 3.508082 7.554196 25 C 5.695136 7.867615 2.869010 4.830222 6.835403 26 C 4.041551 4.268923 4.469669 11.396259 4.617322 27 C 4.419821 4.352243 5.257782 11.600428 4.735356 28 C 5.487086 4.893986 6.607208 12.929127 5.556500 29 C 6.151944 5.332059 7.254739 13.993363 6.202795 30 C 5.889334 5.260264 6.715713 13.836117 6.113243 31 C 4.903857 4.750747 5.386997 12.607104 5.371812 32 H 2.092349 2.147098 6.480318 9.948438 1.079498 33 H 3.245258 2.139376 6.154346 12.381219 3.139927 34 H 3.282950 4.993155 2.001033 8.202063 4.398380 35 H 5.101066 6.056514 3.335493 10.957175 6.117069 36 H 6.992658 9.002154 3.334445 7.705206 8.302108 37 H 7.002932 9.219002 4.066913 5.634695 8.237451 38 H 8.218734 10.479579 5.835261 3.492333 9.309486 39 H 6.800049 8.852920 4.890810 3.485794 7.707565 40 H 5.291247 7.340931 2.524305 5.640647 6.398637 41 H 4.223971 4.437792 5.016488 10.808418 4.558070 42 H 7.088052 6.041508 8.327552 15.000574 7.012384 43 H 6.669158 5.925822 7.458421 14.730393 6.867177 44 H 3.251989 3.933316 4.082743 10.993960 4.091294 45 H 2.523201 4.189755 2.792049 9.238002 3.749252 46 H 5.660490 6.880325 2.990494 9.609077 6.650913 47 H 6.673838 7.845159 3.475039 10.526383 7.736445 48 H 6.087256 6.818486 4.191764 11.312112 6.934235 11 12 13 14 15 11 C 0.000000 12 C 2.510461 0.000000 13 C 3.331558 1.558060 0.000000 14 C 4.736599 2.545325 1.559835 0.000000 15 C 5.803255 3.911932 2.544627 1.535334 0.000000 16 C 5.454229 2.991381 2.541764 1.517279 2.493161 17 C 7.253784 4.810090 4.833679 3.928488 4.692055 18 C 6.727444 4.409846 4.291471 3.683139 4.360363 19 C 10.501362 8.998208 8.949307 8.925575 9.255758 20 C 7.467356 5.391824 5.305832 4.945945 5.488425 21 C 8.458634 6.425693 6.544751 6.157913 6.783602 22 C 9.357840 7.510834 7.614487 7.356257 7.895149 23 C 9.369095 7.705807 7.648386 7.548774 7.929789 24 C 8.479075 6.865487 6.619189 6.601538 6.860504 25 C 7.487701 5.668765 5.366801 5.242388 5.555091 26 C 3.202203 2.523996 1.540583 2.537482 2.984675 27 C 3.606534 3.595397 2.558839 3.641861 3.669452 28 C 4.245768 4.729183 3.833202 4.788865 4.673056 29 C 4.534585 5.072443 4.364704 5.127437 5.106099 30 C 4.216549 4.383851 3.860065 4.418536 4.642431 31 C 3.556852 3.110931 2.576614 3.119233 3.611365 32 H 3.119586 4.442300 5.219391 6.646597 7.637637 33 H 1.081079 2.840887 3.501178 4.765957 5.769157 34 H 4.344844 2.643646 1.910703 2.498674 3.083105 35 H 4.831721 2.736297 2.158258 1.094207 2.161327 36 H 8.179664 5.767379 5.891434 4.964552 5.692612 37 H 8.688829 6.571941 6.833590 6.327378 7.070920 38 H 10.198835 8.371704 8.577190 8.291125 8.880030 39 H 8.735195 7.326785 6.962868 7.076496 7.196054 40 H 6.931070 5.185637 4.653715 4.615985 4.775370 41 H 3.914106 3.835696 2.746864 3.887159 3.822941 42 H 5.359083 6.115131 5.445977 6.177472 6.073379 43 H 4.864125 5.054532 4.700942 5.083575 5.352326 44 H 2.713601 1.091599 2.185030 2.793906 4.205595 45 H 3.313061 1.093642 2.188756 2.755969 4.193375 46 H 5.982308 4.201149 2.755991 2.164814 1.097599 47 H 6.758994 4.708253 3.495130 2.169733 1.087349 48 H 5.750197 4.227191 2.804646 2.175871 1.093878 16 17 18 19 20 16 C 0.000000 17 C 2.430634 0.000000 18 C 2.232021 1.362084 0.000000 19 C 7.743208 6.607530 5.701463 0.000000 20 C 3.602634 2.530589 1.472882 4.228819 0.000000 21 C 4.727199 3.032080 2.505842 3.718065 1.400312 22 C 5.985176 4.409203 3.778831 2.452684 2.424445 23 C 6.329475 5.202163 4.271319 1.430206 2.798627 24 C 5.545192 4.933893 3.763673 2.451848 2.422829 25 C 4.162962 3.752492 2.486392 3.717165 1.401755 26 C 3.890863 6.270856 5.792368 10.341311 6.807324 27 C 4.923964 7.288849 6.620904 10.611328 7.447696 28 C 6.174709 8.576728 7.972595 11.959130 8.830541 29 C 6.599764 9.006098 8.589736 12.982425 9.598788 30 C 5.879409 8.217171 7.980621 12.774327 9.122915 31 C 4.537560 6.857793 6.626868 11.525287 7.790959 32 H 6.848997 8.070361 7.211520 9.180753 7.349622 33 H 5.691144 7.630677 7.235435 11.379883 8.123812 34 H 2.498050 4.249989 3.243803 7.144482 3.847922 35 H 2.131897 4.284336 4.348416 9.813890 5.718942 36 H 3.487733 1.078246 2.200483 6.595309 2.925123 37 H 4.835126 2.754617 2.733048 4.580406 2.158883 38 H 6.876272 5.079537 4.656105 2.672932 3.409928 39 H 6.188114 5.872373 4.634060 2.670772 3.407531 40 H 3.782910 4.018222 2.683621 4.588270 2.149443 41 H 4.953550 7.202735 6.359981 9.863600 7.000985 42 H 7.662186 10.070203 9.665267 14.004701 10.669729 43 H 6.507276 8.756564 8.662216 13.649821 9.879435 44 H 3.373495 5.132934 5.004939 9.897472 6.131749 45 H 2.597458 3.964493 3.569523 8.146643 4.506414 46 H 2.771409 4.807853 4.192420 8.550889 5.082791 47 H 2.697276 4.508480 4.408388 9.422314 5.590290 48 H 3.449728 5.727574 5.417236 10.232524 6.536326 21 22 23 24 25 21 C 0.000000 22 C 1.386402 0.000000 23 C 2.410676 1.403076 0.000000 24 C 2.787212 2.427133 1.399609 0.000000 25 C 2.412737 2.789784 2.409157 1.384674 0.000000 26 C 8.072161 9.119702 9.078273 7.974574 6.764599 27 C 8.770464 9.685919 9.446841 8.231725 7.146979 28 C 10.155294 11.074244 10.815881 9.581417 8.517296 29 C 10.885821 11.905113 11.775446 10.596957 9.450573 30 C 10.344736 11.462259 11.493669 10.408870 9.175236 31 C 8.989460 10.128973 10.217811 9.182496 7.918786 32 H 8.122057 8.605210 8.365142 7.604378 7.067313 33 H 9.148164 10.132046 10.196280 9.284289 8.211388 34 H 5.166790 6.057279 5.896284 4.780032 3.602058 35 H 6.821142 8.091390 8.413561 7.552618 6.179753 36 H 2.928494 4.247956 5.262015 5.268246 4.270454 37 H 1.082063 2.130076 3.385526 3.868993 3.398907 38 H 2.152179 1.085460 2.159139 3.409179 3.875202 39 H 3.872039 3.408421 2.154313 1.084850 2.148758 40 H 3.391782 3.870898 3.389460 2.139038 1.081127 41 H 8.341294 9.141861 8.770909 7.504343 6.521851 42 H 11.962852 12.972455 12.816253 11.618417 10.492371 43 H 11.053480 12.223605 12.340002 11.302531 10.035814 44 H 7.088283 8.254444 8.573674 7.801135 6.563706 45 H 5.437352 6.538999 6.837898 6.121561 4.936994 46 H 6.443597 7.425297 7.288695 6.123389 4.898849 47 H 6.798819 7.948215 8.082844 7.104769 5.797319 48 H 7.845551 8.943892 8.929601 7.809682 6.533473 26 27 28 29 30 26 C 0.000000 27 C 1.402566 0.000000 28 C 2.415331 1.389435 0.000000 29 C 2.824465 2.429371 1.385866 0.000000 30 C 2.444115 2.791542 2.386038 1.388520 0.000000 31 C 1.401164 2.391069 2.730052 2.390379 1.380254 32 H 5.595824 5.576523 6.366751 7.099555 7.115080 33 H 2.990213 3.487710 3.865861 3.841770 3.388561 34 H 3.199038 3.629902 5.018854 5.886975 5.637339 35 H 2.740379 4.033663 4.984912 5.023300 4.065066 36 H 7.322803 8.362427 9.644548 10.042301 9.208668 37 H 8.368588 9.205571 10.574012 11.189727 10.526003 38 H 10.097567 10.708068 12.097444 12.898257 12.409878 39 H 8.203156 8.276939 9.577335 10.687628 10.639735 40 H 5.951702 6.220070 7.569795 8.553196 8.368974 41 H 2.151774 1.083307 2.156025 3.409030 3.874798 42 H 3.905816 3.401165 2.140924 1.081589 2.160269 43 H 3.406524 3.872203 3.381767 2.163024 1.081274 44 H 2.739237 3.993215 4.923428 4.962522 4.027786 45 H 3.478500 4.509894 5.728026 6.134273 5.429389 46 H 3.316954 3.671293 4.772647 5.473423 5.246066 47 H 3.984795 4.719783 5.638700 5.951753 5.393182 48 H 2.633190 3.165355 3.919119 4.235100 3.852858 31 32 33 34 35 31 C 0.000000 32 H 6.414208 0.000000 33 H 2.927314 4.151943 0.000000 34 H 4.437159 5.048355 4.888898 0.000000 35 H 2.793839 7.107735 4.656952 3.497397 0.000000 36 H 7.852679 8.881349 8.564070 5.288333 5.229767 37 H 9.150510 8.548869 9.318163 5.693424 6.838770 38 H 11.062223 9.357141 10.980526 7.080441 8.964813 39 H 9.487168 7.673785 9.563740 5.061095 8.089309 40 H 7.169102 6.695135 7.612249 2.821388 5.634858 41 H 3.378371 5.259178 4.073524 3.194815 4.522187 42 H 3.381776 7.861293 4.608084 6.939743 6.028571 43 H 2.124539 7.885890 3.909340 6.549997 4.527987 44 H 2.794603 5.126698 2.677688 3.622603 2.535007 45 H 4.113974 4.598858 3.798586 2.548284 3.053385 46 H 4.254384 7.415467 6.106365 2.639880 3.065521 47 H 4.407392 8.605681 6.689633 3.901670 2.523704 48 H 3.057113 7.843123 5.553482 3.737316 2.481296 36 37 38 39 40 36 H 0.000000 37 H 2.325055 0.000000 38 H 4.717515 2.459703 0.000000 39 H 6.281265 4.953759 4.302347 0.000000 40 H 4.737941 4.293381 4.956325 2.472393 0.000000 41 H 8.277564 8.886926 10.185407 7.446700 5.550962 42 H 11.101997 12.270923 13.970164 11.669870 9.575725 43 H 9.697838 11.150369 13.139176 11.587353 9.272562 44 H 6.024660 7.092491 9.062390 8.322870 6.125906 45 H 4.868255 5.536286 7.357870 6.693943 4.627554 46 H 5.819824 6.889098 8.456231 6.342642 4.010739 47 H 5.403109 7.000557 8.886739 7.513055 5.126660 48 H 6.726125 8.134883 9.939138 8.068227 5.689390 41 42 43 44 45 41 H 0.000000 42 H 4.290442 0.000000 43 H 4.955470 2.522993 0.000000 44 H 4.479654 5.957311 4.495622 0.000000 45 H 4.586415 7.187421 6.068582 1.774830 0.000000 46 H 3.509054 6.434477 6.078125 4.735195 4.398010 47 H 4.893696 6.868793 5.969704 4.889292 4.849430 48 H 3.524427 5.137448 4.555919 4.395299 4.746875 46 47 48 46 H 0.000000 47 H 1.780021 0.000000 48 H 1.780370 1.770028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2331119 0.0713516 0.0647794 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3441820509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.3018744754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.81D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.105615 0.007241 -0.005864 Rot= 0.999996 -0.000224 -0.001143 0.002440 Ang= -0.31 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3664 3501. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 3282 2997. Error on total polarization charges = 0.00597 SCF Done: E(RwB97XD) = -1794.98557581 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003760969 -0.001282062 0.000891802 2 9 0.001761919 0.000370162 -0.003112543 3 9 0.004477584 -0.001079050 -0.003533320 4 8 0.002465030 0.002636559 -0.002916418 5 7 -0.001416191 0.002848547 -0.006540844 6 7 -0.001737652 0.006301434 -0.005198501 7 7 0.008652815 0.005030354 0.001907404 8 7 -0.001872327 0.004499130 -0.010664548 9 7 -0.004513642 0.003063457 -0.003859909 10 6 0.007065788 -0.003040922 0.003660810 11 6 -0.008389686 -0.007988620 0.004416684 12 6 -0.004120680 -0.004444701 0.000965425 13 6 -0.001662276 0.005587360 -0.005410503 14 6 -0.002842729 -0.002106707 0.002722110 15 6 0.004576690 -0.000246942 0.000230898 16 6 0.006671168 -0.000639438 0.000825842 17 6 -0.005793780 0.001278538 0.000295057 18 6 -0.000465076 0.000411918 0.000674636 19 6 0.007157122 -0.004757459 0.006013804 20 6 0.003622302 -0.001806732 0.000806143 21 6 0.001101608 -0.000763622 -0.000084929 22 6 0.002476007 -0.000938237 -0.001490212 23 6 -0.005202216 0.002938105 -0.001393637 24 6 0.001037265 -0.000797610 0.001558088 25 6 -0.002344910 0.001125920 0.001059460 26 6 0.001835099 0.000061812 -0.000810267 27 6 -0.006537477 0.002104542 0.004439341 28 6 -0.005334868 0.000173741 0.007209361 29 6 0.002328783 -0.000714603 -0.000909442 30 6 -0.001543950 0.000669677 0.000051045 31 6 0.003405136 -0.004847728 0.007323697 32 1 0.001060239 0.000583364 0.000009558 33 1 -0.000158651 -0.000474260 0.000508676 34 1 0.000455022 -0.003349340 0.005176411 35 1 0.000291229 -0.001726319 0.000881769 36 1 -0.000935237 -0.000150871 0.000812061 37 1 -0.001632148 0.000806967 0.000516439 38 1 -0.000078094 0.000216714 -0.001127807 39 1 -0.000560657 0.000265577 -0.000091223 40 1 0.000107206 0.000182326 -0.001793073 41 1 -0.000531922 0.000508327 -0.000735299 42 1 -0.000257431 0.000576627 -0.001165963 43 1 -0.000783822 0.000978643 -0.001498797 44 1 -0.000094445 -0.000808751 0.000762038 45 1 0.000465257 -0.000016930 -0.001759360 46 1 -0.003422872 0.001453747 -0.001252930 47 1 -0.002561955 -0.002300727 0.000433458 48 1 0.000020456 -0.000391918 0.001197506 ------------------------------------------------------------------- Cartesian Forces: Max 0.010664548 RMS 0.003200620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012813926 RMS 0.002152782 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 -- RFO/linear search Update second 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 22 24 25 26 27 28 21 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -1.00000. Iteration 1 RMS(Cart)= 0.07059870 RMS(Int)= 0.00062517 Iteration 2 RMS(Cart)= 0.00153864 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28431 -0.00095 -0.00542 0.00000 -0.00542 3.27889 R2 3.25700 -0.00349 -0.00879 0.00000 -0.00879 3.24821 R3 2.56985 -0.00298 -0.00733 0.00000 -0.00733 2.56252 R4 2.52158 0.00578 0.01493 0.00000 0.01493 2.53651 R5 2.64051 0.00320 0.00912 0.00000 0.00912 2.64963 R6 1.82596 0.00598 0.01176 0.00000 0.01176 1.83772 R7 2.55426 0.00136 0.00050 0.00000 0.00050 2.55477 R8 2.55847 -0.00575 -0.01516 0.00000 -0.01516 2.54331 R9 2.71489 0.00608 0.01653 0.00000 0.01653 2.73141 R10 2.49603 0.00026 -0.00206 0.00000 -0.00206 2.49397 R11 2.56494 0.00033 0.00406 0.00000 0.00406 2.56900 R12 2.47272 0.01281 0.02055 0.00000 0.02055 2.49326 R13 2.47428 -0.00884 -0.01386 0.00000 -0.01386 2.46042 R14 2.59560 0.00434 0.01120 0.00000 0.01120 2.60680 R15 2.19646 -0.00668 -0.00547 0.00000 -0.00547 2.19099 R16 2.03996 0.00101 0.00197 0.00000 0.00197 2.04192 R17 2.04294 -0.00041 -0.00090 0.00000 -0.00090 2.04204 R18 2.94431 -0.00241 -0.00829 0.00000 -0.00829 2.93602 R19 2.06282 -0.00058 -0.00147 0.00000 -0.00147 2.06136 R20 2.06668 -0.00172 -0.00584 0.00000 -0.00584 2.06084 R21 2.94766 0.00171 0.00834 0.00000 0.00834 2.95600 R22 2.91128 -0.00734 -0.02715 0.00000 -0.02715 2.88414 R23 2.90136 0.00081 0.00014 0.00000 0.00014 2.90151 R24 2.86724 -0.00804 -0.02089 0.00000 -0.02089 2.84635 R25 2.06775 -0.00144 -0.00319 0.00000 -0.00319 2.06456 R26 2.07416 -0.00381 -0.01093 0.00000 -0.01093 2.06323 R27 2.05479 0.00344 0.00989 0.00000 0.00989 2.06469 R28 2.06713 -0.00126 -0.00297 0.00000 -0.00297 2.06416 R29 2.57397 0.00392 0.00726 0.00000 0.00726 2.58123 R30 2.03759 0.00119 0.00270 0.00000 0.00270 2.04029 R31 2.78334 0.00104 0.00360 0.00000 0.00360 2.78695 R32 2.70270 0.00380 0.01104 0.00000 0.01104 2.71373 R33 2.64621 -0.00079 -0.00115 0.00000 -0.00115 2.64506 R34 2.64893 -0.00207 -0.00475 0.00000 -0.00475 2.64418 R35 2.61992 -0.00094 -0.00157 0.00000 -0.00157 2.61835 R36 2.04480 0.00188 0.00487 0.00000 0.00487 2.04967 R37 2.65143 -0.00292 -0.00728 0.00000 -0.00728 2.64415 R38 2.05122 -0.00111 -0.00283 0.00000 -0.00283 2.04839 R39 2.64488 -0.00052 -0.00182 0.00000 -0.00182 2.64306 R40 2.61665 0.00091 0.00287 0.00000 0.00287 2.61952 R41 2.05007 -0.00054 -0.00159 0.00000 -0.00159 2.04848 R42 2.04303 0.00179 0.00465 0.00000 0.00465 2.04768 R43 2.65047 -0.00878 -0.01709 0.00000 -0.01709 2.63338 R44 2.64782 -0.00469 -0.01220 0.00000 -0.01220 2.63562 R45 2.62565 -0.00262 -0.00730 0.00000 -0.00730 2.61835 R46 2.04715 -0.00096 -0.00316 0.00000 -0.00316 2.04399 R47 2.61891 -0.00078 -0.00119 0.00000 -0.00119 2.61772 R48 2.62392 0.00079 0.00350 0.00000 0.00350 2.62742 R49 2.04391 0.00126 0.00299 0.00000 0.00299 2.04690 R50 2.60830 0.00260 0.00729 0.00000 0.00729 2.61559 R51 2.04331 0.00168 0.00417 0.00000 0.00417 2.04748 A1 1.55692 0.00149 0.00549 0.00000 0.00549 1.56240 A2 1.85792 0.00286 0.00832 0.00000 0.00832 1.86624 A3 1.92190 -0.00449 -0.00909 0.00000 -0.00909 1.91282 A4 2.12203 -0.00066 -0.01430 0.00000 -0.01430 2.10773 A5 2.23743 0.00516 0.02298 0.00000 0.02298 2.26041 A6 1.76983 0.00847 0.01684 0.00000 0.01684 1.78667 A7 1.78834 -0.00052 -0.00320 0.00000 -0.00320 1.78515 A8 1.96486 -0.00214 -0.00613 0.00000 -0.00613 1.95873 A9 2.02225 -0.00551 -0.01134 0.00000 -0.01134 2.01091 A10 2.11154 0.00344 0.01054 0.00000 0.01054 2.12208 A11 2.14936 0.00207 0.00081 0.00000 0.00081 2.15017 A12 1.92223 0.00208 0.00697 0.00000 0.00697 1.92920 A13 2.14731 -0.00164 -0.00321 0.00000 -0.00321 2.14409 A14 2.21363 -0.00044 -0.00375 0.00000 -0.00375 2.20988 A15 1.96596 -0.00140 -0.01115 0.00000 -0.01115 1.95482 A16 1.89639 0.00114 0.00882 0.00000 0.00882 1.90521 A17 1.86622 0.00024 -0.00986 0.00000 -0.00986 1.85636 A18 1.91730 0.00073 0.01167 0.00000 0.01167 1.92897 A19 1.92032 -0.00047 -0.00237 0.00000 -0.00237 1.91795 A20 1.89579 -0.00022 0.00265 0.00000 0.00265 1.89844 A21 1.93120 -0.00141 -0.01505 0.00000 -0.01505 1.91615 A22 1.93189 0.00014 -0.00263 0.00000 -0.00263 1.92926 A23 1.86885 -0.00048 -0.00159 0.00000 -0.00159 1.86726 A24 1.91016 0.00045 0.00625 0.00000 0.00625 1.91641 A25 1.90388 0.00037 0.00317 0.00000 0.00317 1.90704 A26 1.91733 0.00092 0.00974 0.00000 0.00974 1.92706 A27 1.93024 0.00368 0.01224 0.00000 0.01224 1.94248 A28 1.94390 -0.00476 -0.01674 0.00000 -0.01674 1.92716 A29 1.87660 0.00103 0.00822 0.00000 0.00822 1.88483 A30 1.91142 0.00068 0.00403 0.00000 0.00403 1.91544 A31 1.90963 -0.00163 -0.00619 0.00000 -0.00619 1.90344 A32 1.89113 0.00096 -0.00180 0.00000 -0.00180 1.88934 A33 1.91094 0.00124 0.00965 0.00000 0.00965 1.92059 A34 1.92822 0.00032 -0.00065 0.00000 -0.00065 1.92757 A35 1.92995 -0.00023 -0.00181 0.00000 -0.00181 1.92814 A36 1.90432 -0.00078 -0.00455 0.00000 -0.00455 1.89976 A37 1.89653 -0.00047 -0.00128 0.00000 -0.00128 1.89525 A38 1.89336 -0.00011 -0.00157 0.00000 -0.00157 1.89180 A39 1.97934 0.00287 0.00508 0.00000 0.00508 1.98442 A40 2.14982 -0.00050 -0.00738 0.00000 -0.00738 2.14244 A41 2.15393 -0.00237 0.00232 0.00000 0.00232 2.15625 A42 1.93385 -0.00332 -0.00774 0.00000 -0.00774 1.92611 A43 2.10814 0.00127 0.00351 0.00000 0.00351 2.11165 A44 2.24088 0.00205 0.00428 0.00000 0.00428 2.24516 A45 1.98976 0.00110 0.00325 0.00000 0.00325 1.99300 A46 2.08778 -0.00138 -0.00613 0.00000 -0.00613 2.08165 A47 2.20554 0.00028 0.00293 0.00000 0.00293 2.20847 A48 2.11878 -0.00061 -0.00465 0.00000 -0.00465 2.11413 A49 2.08971 -0.00012 0.00065 0.00000 0.00065 2.09037 A50 2.07469 0.00073 0.00400 0.00000 0.00400 2.07869 A51 2.11040 -0.00058 -0.00366 0.00000 -0.00366 2.10674 A52 2.09967 0.00005 -0.00070 0.00000 -0.00070 2.09897 A53 2.07300 0.00053 0.00430 0.00000 0.00430 2.07730 A54 2.08711 0.00070 0.00191 0.00000 0.00191 2.08902 A55 2.10465 -0.00068 -0.00379 0.00000 -0.00379 2.10087 A56 2.09139 -0.00002 0.00187 0.00000 0.00187 2.09326 A57 2.09292 0.00000 -0.00065 0.00000 -0.00065 2.09227 A58 2.09596 -0.00007 -0.00123 0.00000 -0.00123 2.09473 A59 2.09430 0.00007 0.00188 0.00000 0.00188 2.09618 A60 2.09136 -0.00024 -0.00160 0.00000 -0.00160 2.08977 A61 2.08942 0.00044 0.00377 0.00000 0.00377 2.09319 A62 2.10240 -0.00020 -0.00217 0.00000 -0.00217 2.10022 A63 2.10840 -0.00069 -0.00249 0.00000 -0.00249 2.10591 A64 2.08334 0.00010 0.00048 0.00000 0.00048 2.08381 A65 2.09143 0.00058 0.00201 0.00000 0.00201 2.09345 A66 2.10681 -0.00487 -0.00875 0.00000 -0.00875 2.09806 A67 2.13327 0.00375 0.00686 0.00000 0.00686 2.14013 A68 2.04271 0.00112 0.00177 0.00000 0.00177 2.04448 A69 2.09065 0.00156 0.00271 0.00000 0.00271 2.09336 A70 2.08302 -0.00038 0.00454 0.00000 0.00454 2.08756 A71 2.10949 -0.00118 -0.00726 0.00000 -0.00726 2.10223 A72 2.06998 0.00039 0.00084 0.00000 0.00084 2.07082 A73 2.08087 -0.00100 -0.00513 0.00000 -0.00513 2.07574 A74 2.13234 0.00062 0.00430 0.00000 0.00430 2.13663 A75 2.07063 -0.00195 -0.00727 0.00000 -0.00727 2.06336 A76 2.09215 0.00141 0.00770 0.00000 0.00770 2.09984 A77 2.12040 0.00054 -0.00042 0.00000 -0.00042 2.11998 A78 2.08368 -0.00142 -0.00252 0.00000 -0.00252 2.08116 A79 2.12550 -0.00031 -0.00587 0.00000 -0.00587 2.11964 A80 2.07400 0.00173 0.00839 0.00000 0.00839 2.08239 A81 2.07721 0.00254 0.00752 0.00000 0.00752 2.08474 A82 2.05957 -0.00261 -0.00855 0.00000 -0.00855 2.05102 A83 2.14636 0.00007 0.00103 0.00000 0.00103 2.14739 A84 3.14576 -0.00048 -0.00552 0.00000 -0.00552 3.14024 A85 3.14782 -0.00025 -0.00424 0.00000 -0.00424 3.14358 D1 -0.00198 -0.00006 0.00148 0.00000 0.00148 -0.00050 D2 3.12573 0.00011 0.00320 0.00000 0.00320 3.12893 D3 0.00684 0.00012 0.00151 0.00000 0.00151 0.00835 D4 -3.11020 0.00001 -0.00052 0.00000 -0.00052 -3.11072 D5 1.22115 0.00022 -0.00196 0.00000 -0.00196 1.21919 D6 -0.89954 0.00051 0.00195 0.00000 0.00195 -0.89759 D7 -2.98911 -0.00040 -0.00737 0.00000 -0.00737 -2.99648 D8 0.01844 -0.00084 -0.01203 0.00000 -0.01203 0.00641 D9 3.10008 -0.00052 -0.01727 0.00000 -0.01727 3.08282 D10 -0.01232 0.00032 0.00424 0.00000 0.00424 -0.00808 D11 3.13498 0.00030 0.00290 0.00000 0.00290 3.13788 D12 -3.08893 0.00026 0.01187 0.00000 0.01187 -3.07706 D13 0.05837 0.00024 0.01053 0.00000 0.01053 0.06890 D14 -1.61652 0.00093 0.01273 0.00000 0.01273 -1.60380 D15 2.53822 0.00012 -0.00087 0.00000 -0.00087 2.53734 D16 0.49503 -0.00033 -0.00319 0.00000 -0.00319 0.49184 D17 1.45343 0.00091 0.00474 0.00000 0.00474 1.45817 D18 -0.67502 0.00010 -0.00886 0.00000 -0.00886 -0.68387 D19 -2.71820 -0.00035 -0.01118 0.00000 -0.01118 -2.72938 D20 -0.01956 0.00122 0.01664 0.00000 0.01664 -0.00292 D21 3.13029 0.00006 0.00156 0.00000 0.00156 3.13185 D22 0.01278 -0.00115 -0.01448 0.00000 -0.01448 -0.00170 D23 -3.13727 0.00005 0.00092 0.00000 0.00092 -3.13635 D24 0.00021 0.00044 0.00557 0.00000 0.00557 0.00578 D25 3.13582 0.00046 0.00698 0.00000 0.00698 -3.14038 D26 -0.00346 -0.00004 -0.00406 0.00000 -0.00406 -0.00752 D27 -3.13113 -0.00022 -0.00572 0.00000 -0.00572 -3.13684 D28 0.00901 0.00014 0.00536 0.00000 0.00536 0.01437 D29 3.13604 0.00015 0.00864 0.00000 0.00864 -3.13851 D30 0.94604 -0.00099 -0.01635 0.00000 -0.01635 0.92969 D31 3.07949 -0.00143 -0.02531 0.00000 -0.02531 3.05418 D32 -1.10553 0.00019 -0.00754 0.00000 -0.00754 -1.11307 D33 3.06261 0.00005 -0.00442 0.00000 -0.00442 3.05819 D34 -1.08712 -0.00039 -0.01339 0.00000 -0.01339 -1.10051 D35 1.01105 0.00123 0.00438 0.00000 0.00438 1.01543 D36 -1.13431 -0.00006 0.00471 0.00000 0.00471 -1.12961 D37 0.99914 -0.00050 -0.00426 0.00000 -0.00426 0.99488 D38 3.09730 0.00112 0.01351 0.00000 0.01351 3.11082 D39 -1.02839 -0.00026 -0.00249 0.00000 -0.00249 -1.03088 D40 1.10140 -0.00010 -0.00048 0.00000 -0.00048 1.10092 D41 -3.11241 -0.00102 -0.00721 0.00000 -0.00721 -3.11961 D42 3.12175 0.00111 0.01392 0.00000 0.01392 3.13567 D43 -1.03164 0.00127 0.01593 0.00000 0.01593 -1.01571 D44 1.03774 0.00035 0.00920 0.00000 0.00920 1.04694 D45 1.03183 -0.00019 -0.00002 0.00000 -0.00002 1.03181 D46 -3.12157 -0.00003 0.00200 0.00000 0.00200 -3.11957 D47 -1.05219 -0.00095 -0.00473 0.00000 -0.00473 -1.05692 D48 -0.03579 0.00067 0.00131 0.00000 0.00131 -0.03448 D49 3.13694 0.00072 0.00566 0.00000 0.00566 -3.14059 D50 2.05475 -0.00107 -0.01580 0.00000 -0.01580 2.03895 D51 -1.05570 -0.00102 -0.01145 0.00000 -0.01145 -1.06716 D52 -2.13468 0.00026 -0.00009 0.00000 -0.00009 -2.13478 D53 1.03805 0.00032 0.00425 0.00000 0.00425 1.04230 D54 1.00862 -0.00186 -0.00583 0.00000 -0.00583 1.00279 D55 3.10633 -0.00184 -0.00570 0.00000 -0.00570 3.10063 D56 -1.08054 -0.00192 -0.00925 0.00000 -0.00925 -1.08979 D57 -1.14012 0.00122 0.00435 0.00000 0.00435 -1.13577 D58 0.95759 0.00124 0.00447 0.00000 0.00447 0.96206 D59 3.05390 0.00116 0.00093 0.00000 0.00093 3.05483 D60 3.07260 0.00062 0.00784 0.00000 0.00784 3.08044 D61 -1.11287 0.00064 0.00796 0.00000 0.00796 -1.10491 D62 0.98344 0.00056 0.00442 0.00000 0.00442 0.98786 D63 2.35631 -0.00085 0.00799 0.00000 0.00799 2.36430 D64 -0.80054 -0.00062 0.00990 0.00000 0.00990 -0.79065 D65 -1.78623 0.00109 0.01498 0.00000 0.01498 -1.77126 D66 1.34010 0.00132 0.01688 0.00000 0.01688 1.35698 D67 0.29566 0.00008 0.00876 0.00000 0.00876 0.30442 D68 -2.86120 0.00031 0.01066 0.00000 0.01066 -2.85053 D69 -0.01033 -0.00017 -0.00412 0.00000 -0.00412 -0.01445 D70 -3.13620 -0.00016 -0.00759 0.00000 -0.00759 3.13940 D71 3.10436 -0.00007 -0.00193 0.00000 -0.00193 3.10243 D72 -0.02151 -0.00007 -0.00540 0.00000 -0.00540 -0.02691 D73 2.85028 -0.00008 -0.01995 0.00000 -0.01995 2.83033 D74 -0.29496 0.00001 -0.01535 0.00000 -0.01535 -0.31031 D75 -0.30783 -0.00006 -0.01624 0.00000 -0.01624 -0.32407 D76 2.83011 0.00002 -0.01164 0.00000 -0.01164 2.81847 D77 3.12145 0.00016 0.00844 0.00000 0.00844 3.12989 D78 -0.03680 0.00007 0.00481 0.00000 0.00481 -0.03199 D79 -0.01652 0.00008 0.00388 0.00000 0.00388 -0.01264 D80 3.10841 -0.00002 0.00026 0.00000 0.00026 3.10866 D81 -3.12743 -0.00010 -0.00606 0.00000 -0.00606 -3.13349 D82 0.00816 -0.00008 -0.00537 0.00000 -0.00537 0.00278 D83 0.01060 -0.00001 -0.00157 0.00000 -0.00157 0.00903 D84 -3.13699 0.00001 -0.00089 0.00000 -0.00089 -3.13789 D85 0.01011 -0.00008 -0.00283 0.00000 -0.00283 0.00728 D86 -3.14090 -0.00008 -0.00351 0.00000 -0.00351 3.13877 D87 -3.11507 0.00002 0.00080 0.00000 0.00080 -3.11428 D88 0.01711 0.00001 0.00011 0.00000 0.00011 0.01722 D89 -3.14039 -0.00004 -0.00295 0.00000 -0.00295 3.13984 D90 0.00238 0.00001 -0.00058 0.00000 -0.00058 0.00181 D91 0.01054 -0.00003 -0.00224 0.00000 -0.00224 0.00830 D92 -3.12987 0.00001 0.00013 0.00000 0.00013 -3.12973 D93 3.13458 0.00010 0.00521 0.00000 0.00521 3.13979 D94 -0.00306 0.00005 0.00361 0.00000 0.00361 0.00055 D95 -0.00819 0.00005 0.00283 0.00000 0.00283 -0.00536 D96 3.13734 0.00000 0.00124 0.00000 0.00124 3.13858 D97 0.00161 -0.00005 -0.00173 0.00000 -0.00173 -0.00013 D98 -3.13395 -0.00007 -0.00241 0.00000 -0.00241 -3.13637 D99 3.13923 0.00001 -0.00012 0.00000 -0.00012 3.13910 D100 0.00367 -0.00001 -0.00080 0.00000 -0.00080 0.00286 D101 -3.11230 0.00004 0.00514 0.00000 0.00514 -3.10716 D102 0.02139 0.00001 0.00376 0.00000 0.00376 0.02516 D103 -0.00028 0.00004 0.00113 0.00000 0.00113 0.00085 D104 3.13341 0.00002 -0.00025 0.00000 -0.00025 3.13316 D105 -0.02318 -0.00004 -0.00236 0.00000 -0.00236 -0.02554 D106 3.10797 -0.00011 -0.00268 0.00000 -0.00268 3.10529 D107 -3.13472 0.00011 0.00204 0.00000 0.00204 -3.13267 D108 -0.00357 0.00004 0.00172 0.00000 0.00172 -0.00185 D109 -3.14022 -0.00006 -0.00249 0.00000 -0.00249 3.14048 D110 0.00268 -0.00006 -0.00196 0.00000 -0.00196 0.00073 D111 0.00940 -0.00004 -0.00116 0.00000 -0.00116 0.00824 D112 -3.13089 -0.00004 -0.00062 0.00000 -0.00062 -3.13151 D113 -3.14158 0.00000 0.00047 0.00000 0.00047 -3.14111 D114 -0.00294 0.00004 0.00207 0.00000 0.00207 -0.00087 D115 -0.00130 0.00000 -0.00006 0.00000 -0.00006 -0.00136 D116 3.13734 0.00003 0.00153 0.00000 0.00153 3.13887 D117 -0.00246 0.00009 0.00284 0.00000 0.00284 0.00039 D118 3.14010 0.00001 0.00120 0.00000 0.00120 3.14130 D119 -3.14105 0.00005 0.00122 0.00000 0.00122 -3.13983 D120 0.00151 -0.00003 -0.00043 0.00000 -0.00043 0.00108 D121 3.13625 -0.00015 -0.00399 0.00000 -0.00399 3.13226 D122 0.00500 -0.00011 -0.00377 0.00000 -0.00377 0.00124 D123 -0.00628 -0.00008 -0.00239 0.00000 -0.00239 -0.00867 D124 -3.13753 -0.00003 -0.00216 0.00000 -0.00216 -3.13969 Item Value Threshold Converged? Maximum Force 0.012814 0.000002 NO RMS Force 0.002153 0.000001 NO Maximum Displacement 0.426368 0.000006 NO RMS Displacement 0.071327 0.000004 NO Predicted change in Energy=-2.047668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989275 7.925529 6.668332 2 9 0 -2.028220 10.802319 2.837163 3 9 0 2.391094 9.503500 -0.018397 4 8 0 1.075347 8.397840 4.446925 5 7 0 1.119893 11.156091 5.091830 6 7 0 2.129525 10.893376 5.951670 7 7 0 2.733801 12.507405 4.485929 8 7 0 -0.506219 7.357872 6.483806 9 7 0 3.781040 4.284497 11.992082 10 6 0 3.068745 11.728230 5.548391 11 6 0 1.501748 12.113273 4.226191 12 6 0 -0.106907 10.393121 5.136792 13 6 0 -0.065871 9.168147 4.181987 14 6 0 -1.361320 8.310554 4.364267 15 6 0 -1.360256 7.093000 3.428828 16 6 0 -1.492472 7.854023 5.793635 17 6 0 -2.205982 7.239927 8.036156 18 6 0 -0.887115 7.011700 7.763647 19 6 0 2.993955 4.749312 11.278850 20 6 0 0.112625 6.436722 8.682844 21 6 0 -0.104845 6.412662 10.065341 22 6 0 0.834272 5.857831 10.919760 23 6 0 2.016930 5.323396 10.396763 24 6 0 2.249892 5.351647 9.017942 25 6 0 1.301813 5.905285 8.171683 26 6 0 0.050679 9.656701 2.740781 27 6 0 1.176475 9.341457 1.982417 28 6 0 1.295301 9.822049 0.688308 29 6 0 0.326975 10.619211 0.100296 30 6 0 -0.801751 10.940581 0.845837 31 6 0 -0.918478 10.458278 2.137938 32 1 0 4.028444 11.781709 6.042034 33 1 0 0.857861 12.485161 3.442093 34 1 0 0.938959 7.978499 5.313684 35 1 0 -2.220443 8.942253 4.126643 36 1 0 -2.753898 7.027055 8.941789 37 1 0 -1.006063 6.846847 10.484551 38 1 0 0.661440 5.844443 11.989770 39 1 0 3.168335 4.939339 8.616017 40 1 0 1.476613 5.924580 7.102462 41 1 0 1.956724 8.728768 2.413406 42 1 0 0.456137 10.978354 -0.913407 43 1 0 -1.591103 11.560488 0.437713 44 1 0 -0.943928 11.045934 4.885546 45 1 0 -0.221627 10.056347 6.167677 46 1 0 -0.473684 6.482258 3.610608 47 1 0 -2.250305 6.481978 3.596776 48 1 0 -1.354225 7.413457 2.384604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886451 0.000000 3 F 8.726438 5.419547 0.000000 4 O 4.656059 4.243228 4.784640 0.000000 5 N 5.459593 3.888354 5.519187 2.832991 0.000000 6 N 5.960188 5.195699 6.135297 3.098911 1.351924 7 N 7.649187 5.320018 5.424929 4.431762 2.190402 8 N 2.553792 5.242014 7.434836 2.780606 4.359852 9 N 9.350753 12.650773 13.168962 9.009426 10.095246 10 C 7.239780 5.846976 6.033056 4.034645 2.081782 11 C 6.608369 4.013561 5.061460 3.746329 1.345861 12 C 4.091781 3.024431 5.797190 2.419667 1.445401 13 C 4.033895 2.886154 4.877741 1.402121 2.487121 14 C 2.847315 2.997614 5.891644 2.439631 3.844847 15 C 3.720376 3.815140 5.636178 2.944706 5.042363 16 C 1.735116 4.209537 7.182101 2.950095 4.268563 17 C 1.718878 6.304901 9.546345 4.999046 5.921727 18 C 2.540448 6.319902 8.804313 4.095520 5.323783 19 C 8.194161 11.537904 12.271656 7.979224 9.101546 20 C 3.987052 7.603528 9.503060 4.766112 6.015182 21 C 4.706205 8.672659 10.838117 6.074569 6.981111 22 C 6.080257 9.897990 11.634341 6.957539 7.881492 23 C 6.762720 10.174940 11.228928 6.763087 7.935195 24 C 6.292409 9.285155 9.945514 5.617209 7.098086 25 C 4.975428 7.970393 9.011720 4.487531 6.090119 26 C 5.259652 2.375616 3.621336 2.354911 2.986439 27 C 6.427763 3.624194 2.346234 2.640917 3.600632 28 C 7.597043 4.077290 1.342262 4.025413 4.604502 29 C 7.835339 3.615372 2.349358 4.938394 5.082555 30 C 6.912109 2.342801 3.606434 4.791333 4.665577 31 C 5.588156 1.356026 4.063822 3.681327 3.656143 32 H 8.031859 6.921964 6.678321 4.766102 3.123132 33 H 6.782280 3.395197 4.818309 4.214640 2.134648 34 H 4.155586 4.786572 5.732837 0.972481 3.190462 35 H 2.843416 2.271465 6.225964 3.355772 4.121955 36 H 2.455862 7.214269 10.624907 6.061845 6.846706 37 H 4.433983 8.670242 11.353871 6.571968 7.222929 38 H 6.780586 10.751048 12.671878 7.974062 8.718106 39 H 7.115263 9.735188 9.797387 5.807164 7.433977 40 H 4.912883 7.366748 8.021944 3.651015 5.615924 41 H 6.573622 4.512091 2.588929 2.240879 3.710275 42 H 8.869801 4.502199 2.592353 5.981274 6.044421 43 H 7.347682 2.554066 4.505233 5.760736 5.401282 44 H 4.135057 2.330432 6.127817 3.358909 2.077029 45 H 3.528585 3.861681 6.737912 2.719150 2.041216 46 H 4.214369 4.655934 5.523091 2.601611 5.155407 47 H 3.473381 4.392230 6.613748 3.931062 5.953214 48 H 4.613668 3.484747 4.916310 3.335416 5.240004 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441858 6.403665 0.000000 9 N 9.104470 11.182811 7.626751 0.000000 10 C 1.319754 1.359458 5.723233 9.871053 0.000000 11 C 2.204434 1.319378 5.634057 11.260283 2.086134 12 C 2.432264 3.600478 3.344642 9.971280 3.469395 13 C 3.305746 4.368202 2.961313 9.982302 4.271640 14 C 4.623507 5.865012 2.476136 10.041741 5.719102 15 C 5.743358 6.869829 3.183147 10.375448 6.752330 16 C 4.730909 6.420704 1.301997 8.886629 5.989518 17 C 6.040645 8.046856 2.304972 7.760692 7.359116 18 C 5.239350 7.352363 1.379460 6.863597 6.542312 19 C 8.177751 10.315012 6.484462 1.159420 9.030451 20 C 5.602586 7.831848 2.463179 5.388915 6.823745 21 C 6.480085 8.736913 3.725844 4.831306 7.663536 22 C 7.191406 9.445593 4.870804 3.508374 8.264748 23 C 7.127146 9.330694 5.081004 2.595464 8.101539 24 C 6.334609 8.483995 4.247697 3.511229 7.305417 25 C 5.522193 7.695671 2.868434 4.834147 6.626492 26 C 4.020046 4.286163 4.427752 11.329728 4.613310 27 C 4.367119 4.326207 5.198901 11.513036 4.689727 28 C 5.435683 4.868506 6.550224 12.830381 5.513532 29 C 6.128860 5.347136 7.216630 13.909484 6.199109 30 C 5.887625 5.310869 6.686541 13.767505 6.141266 31 C 4.901447 4.801159 5.354348 12.542137 5.398326 32 H 2.098379 2.150395 6.350486 9.574575 1.080539 33 H 3.232474 2.146914 6.115703 12.202385 3.146021 34 H 3.212628 4.941419 1.960332 8.143959 4.318745 35 H 5.104883 6.114240 3.317385 10.935155 6.144799 36 H 6.909202 8.944482 3.347115 7.715655 8.217017 37 H 6.837640 9.056045 4.064105 5.635126 8.049698 38 H 8.006601 10.246823 5.828339 3.487885 9.050162 39 H 6.605182 8.632617 4.888555 3.493141 7.450456 40 H 5.141941 7.194467 2.523625 5.648773 6.215495 41 H 4.151470 4.379190 4.951122 10.715909 4.479006 42 H 7.066592 6.056284 8.291729 14.913562 7.010197 43 H 6.685195 5.999125 7.442728 14.673221 6.918190 44 H 3.256687 3.977597 4.043244 10.887847 4.123887 45 H 2.505034 4.191720 2.731793 9.124653 3.742360 46 H 5.631628 6.881609 3.003835 9.653079 6.619972 47 H 6.647471 7.870049 3.484820 10.568216 7.721675 48 H 6.080321 6.861183 4.186366 11.334239 6.941864 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336637 1.553673 0.000000 14 C 4.762026 2.550966 1.564250 0.000000 15 C 5.833523 3.921584 2.559085 1.535411 0.000000 16 C 5.437227 2.966184 2.521809 1.506226 2.487760 17 C 7.211976 4.770227 4.811729 3.916946 4.686610 18 C 6.651790 4.352367 4.260634 3.669834 4.361322 19 C 10.305077 8.899034 8.902478 8.914165 9.277654 20 C 7.349466 5.317496 5.267851 4.932937 5.495885 21 C 8.317078 6.335192 6.496774 6.138646 6.788389 22 C 9.185856 7.409278 7.560823 7.335596 7.902889 23 C 9.189331 7.607897 7.598922 7.531713 7.942858 24 C 8.321069 6.784857 6.581405 6.591864 6.877767 25 C 7.358396 5.597832 5.332401 5.232018 5.567041 26 C 3.216642 2.511577 1.526219 2.538023 3.006112 27 C 3.580962 3.564148 2.532107 3.629928 3.685467 28 C 4.220064 4.699076 3.806069 4.780682 4.691496 29 C 4.542611 5.060203 4.349725 5.134363 5.134203 30 C 4.255361 4.381188 3.848758 4.428262 4.667724 31 C 3.599625 3.107414 2.563106 3.124959 3.631345 32 H 3.129124 4.455196 5.201336 6.626717 7.605980 33 H 1.080602 2.859968 3.521833 4.816898 5.830577 34 H 4.312276 2.637333 1.925015 2.510565 3.102125 35 H 4.890806 2.755441 2.167089 1.092521 2.155599 36 H 8.137382 5.728434 5.870731 4.953822 5.686767 37 H 8.555198 6.479433 6.781940 6.302898 7.068894 38 H 10.013866 8.261001 8.516893 8.265686 8.884586 39 H 8.573997 7.250928 6.928458 7.068256 7.214799 40 H 6.824478 5.132178 4.629164 4.609170 4.786295 41 H 3.866274 3.800721 2.722467 3.871715 3.835254 42 H 5.366266 6.104459 5.432529 6.186610 6.103299 43 H 4.921774 5.064280 4.697788 5.102224 5.381311 44 H 2.748689 1.090823 2.189079 2.815715 4.233326 45 H 3.312150 1.090551 2.180854 2.756624 4.192755 46 H 5.999133 4.214096 2.776109 2.167618 1.091814 47 H 6.795995 4.718352 3.511371 2.173253 1.092585 48 H 5.799680 4.243670 2.823008 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614950 5.704188 0.000000 20 C 3.596193 2.537573 1.474788 4.229500 0.000000 21 C 4.717043 3.035907 2.503715 3.720471 1.399704 22 C 5.972912 4.412313 3.775664 2.453974 2.420679 23 C 6.317338 5.203704 4.268155 1.436046 2.793456 24 C 5.537448 4.938048 3.764285 2.455228 2.420246 25 C 4.154601 3.755563 2.486373 3.722111 1.399242 26 C 3.866637 6.242942 5.753667 10.278326 6.758714 27 C 4.884785 7.246048 6.565729 10.526856 7.380040 28 C 6.140779 8.539157 7.919686 11.864976 8.761949 29 C 6.585648 8.989622 8.556582 12.904595 9.549832 30 C 5.872362 8.207764 7.956098 12.711686 9.085125 31 C 4.525012 6.841377 6.597613 11.465414 7.750605 32 H 6.780039 7.966956 7.062554 8.828875 7.132770 33 H 5.700987 7.616104 7.188849 11.216998 8.037690 34 H 2.481472 4.224689 3.204928 7.087585 3.796201 35 H 2.119682 4.264085 4.328117 9.794119 5.699110 36 H 3.490837 1.079674 2.207518 6.609674 2.938112 37 H 4.822415 2.754805 2.728487 4.585926 2.160049 38 H 6.860746 5.079423 4.649798 2.673079 3.404079 39 H 6.179348 5.874710 4.633345 2.675294 3.403526 40 H 3.775082 4.020376 2.684437 4.596281 2.149502 41 H 4.907961 7.152629 6.297684 9.772821 6.925318 42 H 7.651335 10.057703 9.634829 13.924533 10.622262 43 H 6.514101 8.762515 8.651958 13.599453 9.855853 44 H 3.363602 5.099492 4.955980 9.799424 6.064702 45 H 2.570055 3.919324 3.501410 8.039197 4.420347 46 H 2.772233 4.812525 4.207014 8.592413 5.106213 47 H 2.698705 4.503837 4.416073 9.461430 5.608348 48 H 3.440161 5.718011 5.414213 10.252412 6.540144 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012313 9.052134 9.014308 7.922928 6.718121 27 C 8.692139 9.598378 9.362286 8.159009 7.080254 28 C 10.075370 10.982266 10.724398 9.501502 8.446418 29 C 10.825139 11.831690 11.701232 10.534194 9.397802 30 C 10.294998 11.401528 11.433194 10.360116 9.134944 31 C 8.937154 10.067604 10.158338 9.135136 7.878167 32 H 7.880213 8.311876 8.044854 7.305133 6.819258 33 H 9.037116 9.991876 10.049964 9.160506 8.115472 34 H 5.110735 5.994687 5.835176 4.726566 3.549371 35 H 6.792843 8.061723 8.388436 7.536654 6.163749 36 H 2.942334 4.260801 5.270694 5.277378 4.277876 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256303 9.047665 8.679526 7.423664 6.446605 42 H 11.903493 12.899092 12.741058 11.554613 10.439830 43 H 11.018180 12.176865 12.292351 11.266023 10.008225 44 H 7.000110 8.154149 8.478658 7.726712 6.501409 45 H 5.336840 6.428433 6.730315 6.030474 4.854711 46 H 6.465637 7.451467 7.321067 6.159173 4.928355 47 H 6.815433 7.970587 8.111191 7.135717 5.820643 48 H 7.845780 8.947535 8.940231 7.825720 6.543653 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588966 5.528928 6.322398 7.096232 7.144140 33 H 3.023833 3.480668 3.855756 3.864093 3.446822 34 H 3.197692 3.607133 4.991969 5.875993 5.636103 35 H 2.754823 4.036846 4.995662 5.051040 4.095081 36 H 7.296108 8.320886 9.608743 10.028327 9.201684 37 H 8.305297 9.125395 10.493544 11.128363 10.474025 38 H 10.022482 10.613270 11.997757 12.816781 12.340940 39 H 8.154244 8.206754 9.497246 10.623172 10.590193 40 H 5.914921 6.162792 7.507630 8.508323 8.336460 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378801 2.163071 1.083478 44 H 2.742122 3.978632 4.912113 4.969498 4.043583 45 H 3.460850 4.470141 5.690294 6.118079 5.425900 46 H 3.332964 3.680904 4.777378 5.484316 5.256256 47 H 4.013244 4.746114 5.673322 5.998704 5.435542 48 H 2.670723 3.206771 3.962161 4.280345 3.887626 31 32 33 34 35 31 C 0.000000 32 H 6.439369 0.000000 33 H 2.994070 4.160185 0.000000 34 H 4.436749 4.953768 4.880516 0.000000 35 H 2.819290 7.125997 4.743076 3.509945 0.000000 36 H 7.838013 8.775847 8.548823 5.263609 5.209432 37 H 9.094836 8.332772 9.212004 5.639291 6.803560 38 H 10.992826 9.053365 10.825919 7.014366 8.929191 39 H 9.440670 7.360925 9.436484 5.011189 8.075688 40 H 7.137043 6.476289 7.538063 2.776218 5.624062 41 H 3.366583 5.174884 4.046751 3.163916 4.519899 42 H 3.386850 7.860338 4.626254 6.928846 6.059034 43 H 2.134960 7.939563 3.984814 6.557969 4.567212 44 H 2.809865 5.157840 2.720547 3.624600 2.575053 45 H 4.109251 4.588657 3.806999 2.528579 3.066315 46 H 4.263254 7.366490 6.151118 2.671098 3.060888 47 H 4.439925 8.572580 6.761866 3.919025 2.516864 48 H 3.085718 7.837828 5.633275 3.762642 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338272 0.000000 38 H 4.727928 2.459892 0.000000 39 H 6.287888 4.955361 4.299528 0.000000 40 H 4.742973 4.295670 4.955472 2.474565 0.000000 41 H 8.228340 8.801313 10.084833 7.368864 5.484636 42 H 11.092428 12.211503 13.888526 11.603260 9.530801 43 H 9.706874 11.113038 13.084233 11.548875 9.251661 44 H 5.990031 6.998931 8.950012 8.253340 6.082927 45 H 4.825422 5.436141 7.239939 6.608327 4.563917 46 H 5.823888 6.904161 8.479721 6.379579 4.038281 47 H 5.396283 7.008759 8.906573 7.545474 5.146887 48 H 6.716030 8.127201 9.939010 8.087356 5.699876 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460328 5.965954 4.524027 0.000000 45 H 4.538969 7.172950 6.080328 1.773375 0.000000 46 H 3.519515 6.445631 6.091330 4.761695 4.401845 47 H 4.914013 6.919825 6.017100 4.919070 4.847801 48 H 3.562760 5.182931 4.587413 4.429215 4.751766 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5816345990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5391838240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000002 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.105644 -0.006725 0.006110 Rot= 0.999996 0.000224 0.001144 -0.002440 Ang= 0.31 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3634 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000341 0.000000212 2 9 0.000000287 0.000000940 0.000000710 3 9 -0.000000131 0.000000807 -0.000000085 4 8 -0.000000022 -0.000000119 0.000000138 5 7 0.000000424 0.000000084 0.000000381 6 7 0.000000552 -0.000000375 0.000000569 7 7 0.000000663 -0.000000014 0.000000793 8 7 -0.000000273 -0.000000013 -0.000000333 9 7 -0.000000258 -0.000002016 -0.000001318 10 6 0.000000546 -0.000000679 0.000000373 11 6 0.000000428 -0.000000195 0.000000617 12 6 0.000000205 -0.000000110 0.000000447 13 6 -0.000000096 0.000000668 0.000000099 14 6 -0.000000061 0.000000579 0.000000133 15 6 -0.000000493 0.000000835 -0.000000107 16 6 0.000000062 0.000000130 0.000000027 17 6 -0.000000153 -0.000000076 -0.000000083 18 6 -0.000000021 -0.000000300 -0.000000207 19 6 0.000000041 -0.000001913 -0.000000867 20 6 -0.000000054 -0.000000667 -0.000000420 21 6 -0.000000024 -0.000000943 -0.000000460 22 6 -0.000000006 -0.000001302 -0.000000611 23 6 -0.000000237 -0.000001328 -0.000000871 24 6 -0.000000275 -0.000001116 -0.000000952 25 6 -0.000000210 -0.000000754 -0.000000725 26 6 -0.000000090 0.000000727 0.000000238 27 6 -0.000000094 0.000000631 0.000000042 28 6 -0.000000447 0.000000937 0.000000447 29 6 -0.000000025 0.000001183 0.000000336 30 6 0.000000058 0.000001186 0.000000669 31 6 0.000000023 0.000000918 0.000000651 32 1 0.000000617 -0.000000747 0.000000393 33 1 0.000000578 0.000000348 0.000000786 34 1 -0.000000065 -0.000000038 -0.000000242 35 1 -0.000000047 0.000000777 0.000000298 36 1 0.000000065 -0.000000229 -0.000000029 37 1 0.000000146 -0.000000876 -0.000000239 38 1 0.000000093 -0.000001514 -0.000000605 39 1 -0.000000330 -0.000001213 -0.000001047 40 1 -0.000000315 -0.000000561 -0.000000666 41 1 -0.000000261 0.000000445 -0.000000114 42 1 -0.000000137 0.000001399 0.000000543 43 1 0.000000073 0.000001468 0.000000833 44 1 0.000000405 0.000000360 0.000000611 45 1 0.000000323 0.000000001 0.000000383 46 1 -0.000000502 0.000000544 -0.000000395 47 1 -0.000000510 0.000000858 -0.000000249 48 1 -0.000000458 0.000000932 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000271 RMS 0.000000065 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 Update second 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 22 24 25 26 27 28 21 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.31479 0.00000 0.00022 0.00059 0.00284 Eigenvalues --- 0.00383 0.00830 0.00906 0.01274 0.01467 Eigenvalues --- 0.01612 0.01753 0.01878 0.01935 0.01989 Eigenvalues --- 0.02106 0.02143 0.02153 0.02175 0.02181 Eigenvalues --- 0.02207 0.02210 0.02216 0.02225 0.02242 Eigenvalues --- 0.02248 0.02261 0.02270 0.02304 0.02320 Eigenvalues --- 0.02440 0.02651 0.02778 0.03002 0.03823 Eigenvalues --- 0.04225 0.04581 0.05095 0.05385 0.05547 Eigenvalues --- 0.05607 0.06027 0.06294 0.06343 0.06823 Eigenvalues --- 0.07568 0.08078 0.08603 0.09172 0.10893 Eigenvalues --- 0.12990 0.13670 0.15472 0.15630 0.15853 Eigenvalues --- 0.15936 0.15971 0.15984 0.16002 0.16006 Eigenvalues --- 0.16011 0.16020 0.16039 0.16241 0.17216 Eigenvalues --- 0.17464 0.18609 0.19814 0.20932 0.21918 Eigenvalues --- 0.22217 0.22544 0.22897 0.22960 0.23564 Eigenvalues --- 0.23753 0.24283 0.24646 0.24812 0.24952 Eigenvalues --- 0.25106 0.25302 0.25449 0.25828 0.27512 Eigenvalues --- 0.27901 0.29101 0.29315 0.30193 0.30432 Eigenvalues --- 0.32246 0.33005 0.33660 0.34322 0.34475 Eigenvalues --- 0.34614 0.34747 0.34815 0.35055 0.35245 Eigenvalues --- 0.35411 0.35478 0.35525 0.35563 0.35610 Eigenvalues --- 0.35699 0.35800 0.35984 0.36209 0.36447 Eigenvalues --- 0.36829 0.38777 0.40154 0.41810 0.42569 Eigenvalues --- 0.42690 0.42985 0.44629 0.45793 0.46381 Eigenvalues --- 0.46504 0.46850 0.47380 0.47776 0.47817 Eigenvalues --- 0.48194 0.48760 0.50572 0.51770 0.52659 Eigenvalues --- 0.52751 0.53789 0.55028 0.58208 0.59626 Eigenvalues --- 0.64442 0.66911 1.27531 RFO step: Lambda=-3.14787100D-01 EMin=-3.14787096D-01 I= 1 Eig= -3.15D-01 Dot1= 6.11D-09 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.11D-09. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -7.83D-09. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06615187 RMS(Int)= 0.00085100 Iteration 2 RMS(Cart)= 0.00219049 RMS(Int)= 0.00002026 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00002025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 -0.00119 -0.00119 3.27770 R2 3.24821 0.00000 0.00000 -0.00169 -0.00168 3.24652 R3 2.56252 0.00000 0.00000 -0.00228 -0.00228 2.56024 R4 2.53651 0.00000 0.00000 0.00701 0.00701 2.54351 R5 2.64963 0.00000 0.00000 0.00391 0.00391 2.65354 R6 1.83772 0.00000 0.00000 -0.01158 -0.01158 1.82615 R7 2.55477 0.00000 0.00000 -0.00020 -0.00020 2.55456 R8 2.54331 0.00000 0.00000 0.00274 0.00273 2.54604 R9 2.73141 0.00000 0.00000 -0.01236 -0.01236 2.71905 R10 2.49397 0.00000 0.00000 -0.00183 -0.00181 2.49216 R11 2.56900 0.00000 0.00000 -0.00006 -0.00005 2.56895 R12 2.49326 0.00000 0.00000 -0.01024 -0.01025 2.48302 R13 2.46042 0.00000 0.00000 -0.00217 -0.00217 2.45825 R14 2.60680 0.00000 0.00000 0.00855 0.00855 2.61535 R15 2.19099 0.00000 0.00000 -0.00086 -0.00086 2.19013 R16 2.04192 0.00000 0.00000 -0.00330 -0.00330 2.03862 R17 2.04204 0.00000 0.00000 -0.00027 -0.00027 2.04177 R18 2.93602 0.00000 0.00000 -0.01806 -0.01806 2.91796 R19 2.06136 0.00000 0.00000 -0.00064 -0.00064 2.06072 R20 2.06084 0.00000 0.00000 -0.00186 -0.00186 2.05899 R21 2.95600 0.00000 0.00000 -0.00154 -0.00154 2.95447 R22 2.88414 0.00000 0.00000 -0.00536 -0.00536 2.87877 R23 2.90151 0.00000 0.00000 -0.00431 -0.00431 2.89720 R24 2.84635 0.00000 0.00000 0.00327 0.00327 2.84962 R25 2.06456 0.00000 0.00000 -0.00121 -0.00121 2.06336 R26 2.06323 0.00000 0.00000 0.00183 0.00183 2.06506 R27 2.06469 0.00000 0.00000 -0.00211 -0.00211 2.06258 R28 2.06416 0.00000 0.00000 -0.00206 -0.00206 2.06210 R29 2.58123 0.00000 0.00000 0.00568 0.00568 2.58691 R30 2.04029 0.00000 0.00000 0.00186 0.00186 2.04215 R31 2.78695 0.00000 0.00000 0.00894 0.00894 2.79589 R32 2.71373 0.00000 0.00000 0.01075 0.01075 2.72449 R33 2.64506 0.00000 0.00000 0.00427 0.00427 2.64933 R34 2.64418 0.00000 0.00000 0.00285 0.00285 2.64704 R35 2.61835 0.00000 0.00000 0.00237 0.00237 2.62072 R36 2.04967 0.00000 0.00000 0.00056 0.00056 2.05024 R37 2.64415 0.00000 0.00000 -0.00127 -0.00128 2.64287 R38 2.04839 0.00000 0.00000 -0.00004 -0.00004 2.04835 R39 2.64306 0.00000 0.00000 0.00584 0.00584 2.64890 R40 2.61952 0.00000 0.00000 0.00385 0.00385 2.62337 R41 2.04848 0.00000 0.00000 0.00139 0.00139 2.04987 R42 2.04768 0.00000 0.00000 -0.00074 -0.00074 2.04694 R43 2.63338 0.00000 0.00000 -0.00430 -0.00430 2.62908 R44 2.63562 0.00000 0.00000 -0.02062 -0.02062 2.61500 R45 2.61835 0.00000 0.00000 -0.00112 -0.00112 2.61722 R46 2.04399 0.00000 0.00000 -0.00583 -0.00583 2.03816 R47 2.61772 0.00000 0.00000 0.00337 0.00337 2.62109 R48 2.62742 0.00000 0.00000 0.00577 0.00577 2.63319 R49 2.04690 0.00000 0.00000 0.00171 0.00171 2.04861 R50 2.61559 0.00000 0.00000 -0.00023 -0.00023 2.61536 R51 2.04748 0.00000 0.00000 0.00304 0.00304 2.05051 A1 1.56240 0.00000 0.00000 0.00765 0.00766 1.57006 A2 1.86624 0.00000 0.00000 0.00525 0.00525 1.87148 A3 1.91282 0.00000 0.00000 0.00909 0.00906 1.92188 A4 2.10773 0.00000 0.00000 0.00385 0.00386 2.11159 A5 2.26041 0.00000 0.00000 -0.01303 -0.01301 2.24740 A6 1.78667 0.00000 0.00000 -0.01525 -0.01526 1.77141 A7 1.78515 0.00000 0.00000 -0.00433 -0.00437 1.78078 A8 1.95873 0.00000 0.00000 0.00264 0.00262 1.96135 A9 2.01091 0.00000 0.00000 0.01271 0.01270 2.02361 A10 2.12208 0.00000 0.00000 -0.00331 -0.00331 2.11877 A11 2.15017 0.00000 0.00000 -0.00942 -0.00942 2.14075 A12 1.92920 0.00000 0.00000 -0.00235 -0.00243 1.92677 A13 2.14409 0.00000 0.00000 0.00376 0.00374 2.14783 A14 2.20988 0.00000 0.00000 -0.00147 -0.00149 2.20839 A15 1.95482 0.00000 0.00000 0.01398 0.01399 1.96880 A16 1.90521 0.00000 0.00000 -0.01253 -0.01260 1.89261 A17 1.85636 0.00000 0.00000 -0.00577 -0.00576 1.85060 A18 1.92897 0.00000 0.00000 0.00668 0.00672 1.93569 A19 1.91795 0.00000 0.00000 -0.00726 -0.00723 1.91073 A20 1.89844 0.00000 0.00000 0.00422 0.00418 1.90263 A21 1.91615 0.00000 0.00000 -0.00082 -0.00088 1.91528 A22 1.92926 0.00000 0.00000 -0.00022 -0.00031 1.92896 A23 1.86726 0.00000 0.00000 0.00643 0.00641 1.87367 A24 1.91641 0.00000 0.00000 -0.01600 -0.01602 1.90039 A25 1.90704 0.00000 0.00000 0.00336 0.00339 1.91043 A26 1.92706 0.00000 0.00000 0.00793 0.00793 1.93499 A27 1.94248 0.00000 0.00000 0.00345 0.00344 1.94591 A28 1.92716 0.00000 0.00000 0.00078 0.00075 1.92791 A29 1.88483 0.00000 0.00000 -0.00445 -0.00446 1.88037 A30 1.91544 0.00000 0.00000 0.00430 0.00429 1.91973 A31 1.90344 0.00000 0.00000 0.00217 0.00218 1.90562 A32 1.88934 0.00000 0.00000 -0.00667 -0.00667 1.88267 A33 1.92059 0.00000 0.00000 0.00278 0.00277 1.92337 A34 1.92757 0.00000 0.00000 0.00336 0.00335 1.93093 A35 1.92814 0.00000 0.00000 0.00242 0.00242 1.93056 A36 1.89976 0.00000 0.00000 -0.00246 -0.00247 1.89730 A37 1.89525 0.00000 0.00000 -0.00318 -0.00319 1.89207 A38 1.89180 0.00000 0.00000 -0.00318 -0.00318 1.88862 A39 1.98442 0.00000 0.00000 -0.00445 -0.00448 1.97995 A40 2.14244 0.00000 0.00000 -0.00574 -0.00577 2.13667 A41 2.15625 0.00000 0.00000 0.01034 0.01031 2.16656 A42 1.92611 0.00000 0.00000 -0.00564 -0.00564 1.92047 A43 2.11165 0.00000 0.00000 0.00828 0.00828 2.11993 A44 2.24516 0.00000 0.00000 -0.00256 -0.00256 2.24260 A45 1.99300 0.00000 0.00000 -0.00029 -0.00030 1.99270 A46 2.08165 0.00000 0.00000 0.00819 0.00819 2.08984 A47 2.20847 0.00000 0.00000 -0.00783 -0.00783 2.20064 A48 2.11413 0.00000 0.00000 -0.00667 -0.00667 2.10746 A49 2.09037 0.00000 0.00000 0.00660 0.00660 2.09697 A50 2.07869 0.00000 0.00000 0.00006 0.00006 2.07875 A51 2.10674 0.00000 0.00000 0.00164 0.00164 2.10837 A52 2.09897 0.00000 0.00000 -0.00276 -0.00277 2.09620 A53 2.07730 0.00000 0.00000 0.00102 0.00102 2.07832 A54 2.08902 0.00000 0.00000 0.00044 0.00044 2.08946 A55 2.10087 0.00000 0.00000 0.00072 0.00072 2.10158 A56 2.09326 0.00000 0.00000 -0.00116 -0.00116 2.09210 A57 2.09227 0.00000 0.00000 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-1.05692 0.00000 0.00000 0.00860 0.00862 -1.04830 D48 -0.03448 0.00000 0.00000 0.00458 0.00459 -0.02989 D49 -3.14059 0.00000 0.00000 0.00937 0.00938 -3.13121 D50 2.03895 0.00000 0.00000 0.00907 0.00907 2.04803 D51 -1.06716 0.00000 0.00000 0.01386 0.01386 -1.05329 D52 -2.13478 0.00000 0.00000 -0.00361 -0.00362 -2.13839 D53 1.04230 0.00000 0.00000 0.00118 0.00117 1.04347 D54 1.00279 0.00000 0.00000 0.00318 0.00318 1.00597 D55 3.10063 0.00000 0.00000 0.00405 0.00405 3.10468 D56 -1.08979 0.00000 0.00000 0.00381 0.00382 -1.08597 D57 -1.13577 0.00000 0.00000 -0.00311 -0.00311 -1.13889 D58 0.96206 0.00000 0.00000 -0.00224 -0.00224 0.95982 D59 3.05483 0.00000 0.00000 -0.00247 -0.00248 3.05236 D60 3.08044 0.00000 0.00000 0.00117 0.00117 3.08161 D61 -1.10491 0.00000 0.00000 0.00204 0.00204 -1.10287 D62 0.98786 0.00000 0.00000 0.00181 0.00181 0.98967 D63 2.36430 0.00000 0.00000 -0.01361 -0.01362 2.35068 D64 -0.79065 0.00000 0.00000 0.00177 0.00179 -0.78886 D65 -1.77126 0.00000 0.00000 -0.00583 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-3.13789 0.00000 0.00000 -0.00089 -0.00089 -3.13877 D85 0.00728 0.00000 0.00000 -0.00403 -0.00404 0.00324 D86 3.13877 0.00000 0.00000 -0.00458 -0.00458 3.13419 D87 -3.11428 0.00000 0.00000 0.00171 0.00171 -3.11257 D88 0.01722 0.00000 0.00000 0.00116 0.00116 0.01838 D89 3.13984 0.00000 0.00000 -0.00084 -0.00084 3.13901 D90 0.00181 0.00000 0.00000 0.00075 0.00076 0.00256 D91 0.00830 0.00000 0.00000 -0.00031 -0.00030 0.00800 D92 -3.12973 0.00000 0.00000 0.00129 0.00129 -3.12844 D93 3.13979 0.00000 0.00000 0.00448 0.00449 -3.13891 D94 0.00055 0.00000 0.00000 0.00239 0.00239 0.00294 D95 -0.00536 0.00000 0.00000 0.00287 0.00287 -0.00249 D96 3.13858 0.00000 0.00000 0.00077 0.00077 3.13936 D97 -0.00013 0.00000 0.00000 -0.00325 -0.00325 -0.00338 D98 -3.13637 0.00000 0.00000 -0.00232 -0.00232 -3.13869 D99 3.13910 0.00000 0.00000 -0.00115 -0.00115 3.13795 D100 0.00286 0.00000 0.00000 -0.00022 -0.00022 0.00265 D101 -3.10716 0.00000 0.00000 0.00301 0.00306 -3.10410 D102 0.02516 0.00000 0.00000 0.00366 0.00371 0.02887 D103 0.00085 0.00000 0.00000 -0.00205 -0.00206 -0.00121 D104 3.13316 0.00000 0.00000 -0.00139 -0.00141 3.13176 D105 -0.02554 0.00000 0.00000 0.00240 0.00243 -0.02311 D106 3.10529 0.00000 0.00000 -0.00293 -0.00286 3.10243 D107 -3.13267 0.00000 0.00000 0.00662 0.00658 -3.12609 D108 -0.00185 0.00000 0.00000 0.00130 0.00129 -0.00055 D109 3.14048 0.00000 0.00000 0.00083 0.00083 3.14131 D110 0.00073 0.00000 0.00000 0.00161 0.00162 0.00235 D111 0.00824 0.00000 0.00000 0.00014 0.00015 0.00839 D112 -3.13151 0.00000 0.00000 0.00091 0.00093 -3.13057 D113 -3.14111 0.00000 0.00000 0.00050 0.00051 -3.14059 D114 -0.00087 0.00000 0.00000 -0.00024 -0.00024 -0.00111 D115 -0.00136 0.00000 0.00000 -0.00026 -0.00027 -0.00163 D116 3.13887 0.00000 0.00000 -0.00101 -0.00102 3.13786 D117 0.00039 0.00000 0.00000 -0.00052 -0.00053 -0.00015 D118 3.14130 0.00000 0.00000 -0.00182 -0.00182 3.13948 D119 -3.13983 0.00000 0.00000 0.00023 0.00022 -3.13961 D120 0.00108 0.00000 0.00000 -0.00106 -0.00106 0.00002 D121 3.13226 0.00000 0.00000 -0.00534 -0.00534 3.12692 D122 0.00124 0.00000 0.00000 -0.00001 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 -0.00408 -0.00408 -0.01276 D124 -3.13969 0.00000 0.00000 0.00126 0.00126 -3.13843 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.252038 0.000006 NO RMS Displacement 0.066886 0.000004 NO Predicted change in Energy=-2.459118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.958997 7.921636 6.637586 2 9 0 -1.983117 10.788019 2.926598 3 9 0 2.336768 9.589338 -0.111604 4 8 0 1.098707 8.345659 4.389900 5 7 0 1.136452 11.096710 5.102439 6 7 0 2.161499 10.806105 5.934446 7 7 0 2.700337 12.516144 4.541112 8 7 0 -0.490905 7.313637 6.451129 9 7 0 3.743447 4.367693 12.114006 10 6 0 3.066069 11.687510 5.554846 11 6 0 1.483269 12.099974 4.272732 12 6 0 -0.075805 10.321868 5.121772 13 6 0 -0.039602 9.129419 4.141440 14 6 0 -1.340000 8.281681 4.327553 15 6 0 -1.363703 7.074649 3.382566 16 6 0 -1.467982 7.819712 5.757285 17 6 0 -2.188795 7.248030 8.017631 18 6 0 -0.871552 6.995904 7.743246 19 6 0 2.968479 4.803131 11.370352 20 6 0 0.121711 6.430872 8.683006 21 6 0 -0.097417 6.470913 10.067160 22 6 0 0.830641 5.937320 10.948790 23 6 0 2.001980 5.355074 10.453924 24 6 0 2.234778 5.315693 9.072213 25 6 0 1.300825 5.852120 8.196340 26 6 0 0.069507 9.649333 2.713688 27 6 0 1.172452 9.359030 1.916936 28 6 0 1.259239 9.885206 0.638748 29 6 0 0.279921 10.708137 0.102514 30 6 0 -0.826492 11.002685 0.896697 31 6 0 -0.904031 10.469902 2.171671 32 1 0 4.030682 11.744995 6.034438 33 1 0 0.820269 12.495681 3.516931 34 1 0 0.969745 7.917087 5.246369 35 1 0 -2.192409 8.927230 4.106476 36 1 0 -2.733462 7.059483 8.931747 37 1 0 -0.989574 6.944354 10.463393 38 1 0 0.658025 5.977816 12.018133 39 1 0 3.145432 4.865122 8.692257 40 1 0 1.475490 5.821385 7.127762 41 1 0 1.960606 8.730951 2.301110 42 1 0 0.381394 11.105774 -0.900887 43 1 0 -1.626195 11.641727 0.536822 44 1 0 -0.912338 10.984571 4.897724 45 1 0 -0.179757 9.951167 6.141054 46 1 0 -0.483750 6.448262 3.548374 47 1 0 -2.258568 6.472581 3.550017 48 1 0 -1.362635 7.401715 2.341519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.789564 0.000000 3 F 8.739446 5.415618 0.000000 4 O 4.657987 4.195713 4.831466 0.000000 5 N 5.404671 3.815924 5.558702 2.842080 0.000000 6 N 5.918956 5.121066 6.169762 3.093372 1.351817 7 N 7.585035 5.246695 5.508733 4.470014 2.185318 8 N 2.548706 5.169172 7.499601 2.800107 4.333463 9 N 9.356518 12.586603 13.368240 9.081887 10.061718 10 C 7.187179 5.762903 6.086285 4.049146 2.068125 11 C 6.541007 3.943239 5.123881 3.775778 1.347306 12 C 4.046184 2.945152 5.809073 2.412575 1.438860 13 C 4.026456 2.829142 4.893572 1.404193 2.485327 14 C 2.843771 2.942448 5.910559 2.440343 3.828531 15 C 3.722567 3.792189 5.676828 2.948499 5.038423 16 C 1.734486 4.133884 7.214677 2.955377 4.236817 17 C 1.717987 6.204228 9.594108 5.017259 5.862418 18 C 2.537102 6.230233 8.872310 4.116879 5.274709 19 C 8.201165 11.473193 12.455607 8.048122 9.069300 20 C 3.987089 7.520057 9.603517 4.801217 5.968266 21 C 4.696298 8.554583 10.920488 6.097267 6.897020 22 C 6.073330 9.787853 11.744700 6.992210 7.803374 23 C 6.764833 10.102402 11.387337 6.821429 7.896450 24 C 6.300288 9.246922 10.130001 5.691696 7.098280 25 C 4.985849 7.932058 9.168528 4.554951 6.091385 26 C 5.249166 2.356948 3.623030 2.359767 2.989882 27 C 6.435799 3.608191 2.350244 2.673558 3.628809 28 C 7.591784 4.069669 1.345970 4.057970 4.626808 29 C 7.807838 3.619830 2.351208 4.963203 5.087620 30 C 6.855527 2.346138 3.608384 4.792561 4.642225 31 C 5.537233 1.354821 4.060975 3.666594 3.625722 32 H 7.989836 6.836684 6.729787 4.780845 3.108933 33 H 6.703971 3.335202 4.890079 4.249975 2.137972 34 H 4.167796 4.726836 5.776941 0.966356 3.187241 35 H 2.829381 2.213244 6.224470 3.354101 4.096327 36 H 2.461167 7.108221 10.671907 6.080143 6.777834 37 H 4.412539 8.518460 11.396976 6.573575 7.106467 38 H 6.768424 10.619307 12.766824 7.999426 8.617354 39 H 7.129375 9.727566 10.023977 5.900296 7.466959 40 H 4.931126 7.367442 8.206564 3.742969 5.660913 41 H 6.607761 4.491738 2.588342 2.292240 3.758123 42 H 8.838865 4.510158 2.597313 6.010424 6.050629 43 H 7.268753 2.562663 4.509749 5.756332 5.364151 44 H 4.074004 2.251785 6.131618 3.356493 2.062043 45 H 3.477027 3.779570 6.749781 2.697901 2.030614 46 H 4.223850 4.633379 5.587228 2.610067 5.162193 47 H 3.481873 4.368928 6.651222 3.935113 5.942957 48 H 4.612470 3.492044 4.948645 3.338427 5.246056 6 7 8 9 10 6 N 0.000000 7 N 2.270674 0.000000 8 N 4.415829 6.395175 0.000000 9 N 9.063259 11.172916 7.660059 0.000000 10 C 1.318794 1.359430 5.708428 9.851961 0.000000 11 C 2.212552 1.313956 5.617099 11.241982 2.078268 12 C 2.429085 3.585941 3.314959 9.946367 3.453100 13 C 3.297118 4.374575 2.972440 10.027327 4.264591 14 C 4.606009 5.856672 2.483475 10.089082 5.702575 15 C 5.732618 6.889740 3.199214 10.471324 6.754270 16 C 4.703516 6.396126 1.300850 8.915342 5.963092 17 C 5.993715 7.983910 2.311074 7.763254 7.306702 18 C 5.195073 7.313351 1.383984 6.878172 6.504239 19 C 8.138550 10.305386 6.516804 1.158966 9.012453 20 C 5.554996 7.799687 2.477064 5.398651 6.788731 21 C 6.401243 8.655024 3.733724 4.833771 7.588248 22 C 7.114766 9.372034 4.885662 3.507976 8.194904 23 C 7.082716 9.312892 5.106155 2.600672 8.076695 24 C 6.324205 8.520217 4.276822 3.525237 7.325501 25 C 5.513519 7.728424 2.896911 4.849539 6.644197 26 C 4.010964 4.298761 4.442747 11.391204 4.604967 27 C 4.383222 4.380422 5.244931 11.640606 4.716142 28 C 5.450372 4.922097 6.592401 12.972886 5.539039 29 C 6.128733 5.369213 7.240284 14.016889 6.200783 30 C 5.860516 5.292527 6.676332 13.810701 6.108958 31 C 4.865078 4.774183 5.333521 12.557310 5.356317 32 H 2.094125 2.143481 6.344708 9.563903 1.078792 33 H 3.240053 2.141033 6.097727 12.186831 3.138448 34 H 3.200024 4.964238 1.987234 8.213164 4.325023 35 H 5.082141 6.083434 3.316051 10.961035 6.112979 36 H 6.854315 8.864479 3.353673 7.702133 8.152095 37 H 6.734519 8.929373 4.059964 5.636061 7.939748 38 H 7.911008 10.140346 5.839177 3.481596 8.953958 39 H 6.623362 8.715976 4.923497 3.509049 7.509635 40 H 5.171271 7.280852 2.559563 5.667404 6.278171 41 H 4.189004 4.460100 5.024076 10.886205 4.533221 42 H 7.069679 6.081282 8.318254 15.036375 7.015867 43 H 6.646747 5.959683 7.416217 14.689309 6.870226 44 H 3.248864 3.940090 4.008295 10.841316 4.093122 45 H 2.501017 4.175387 2.673860 9.068785 3.727454 46 H 5.628631 6.924098 3.029012 9.775889 6.639041 47 H 6.633395 7.880207 3.499780 10.667551 7.717939 48 H 6.076061 6.892266 4.201972 11.435859 6.950319 11 12 13 14 15 11 C 0.000000 12 C 2.512616 0.000000 13 C 3.340744 1.544116 0.000000 14 C 4.749023 2.528110 1.563437 0.000000 15 C 5.843932 3.902301 2.559534 1.533130 0.000000 16 C 5.406887 2.933057 2.523204 1.507955 2.491040 17 C 7.144906 4.722204 4.814926 3.924992 4.711121 18 C 6.606147 4.308988 4.268141 3.679623 4.389071 19 C 10.287176 8.875184 8.945529 8.959036 9.366553 20 C 7.310477 5.278376 5.285262 4.952985 5.542162 21 C 8.231664 6.267949 6.495009 6.145403 6.830210 22 C 9.109005 7.348473 7.568806 7.351768 7.959674 23 C 9.163508 7.577472 7.632902 7.567449 8.018034 24 C 8.344234 6.782814 6.635497 6.639873 6.958093 25 C 7.379950 5.597029 5.383274 5.276764 5.636196 26 C 3.230322 2.504453 1.523382 2.541996 3.021670 27 C 3.627556 3.571579 2.543662 3.644746 3.714640 28 C 4.261599 4.697927 3.811438 4.789011 4.723092 29 C 4.558067 5.046651 4.348261 5.134470 5.163572 30 C 4.235168 4.344916 3.828405 4.408892 4.679488 31 C 3.573625 3.067730 2.534586 3.102613 3.633911 32 H 3.117520 4.440888 5.195372 6.614547 7.612092 33 H 1.080457 2.846739 3.530030 4.804338 5.845971 34 H 4.325300 2.625200 1.925979 2.512385 3.102973 35 H 4.858452 2.730541 2.162564 1.091883 2.154728 36 H 8.055668 5.676461 5.872696 4.963275 5.715757 37 H 8.427316 6.385569 6.756037 6.289656 7.091901 38 H 9.907224 8.183465 8.512436 8.273145 8.936635 39 H 8.639333 7.273294 7.002756 7.130401 7.308018 40 H 6.897242 5.165739 4.707092 4.671319 4.863968 41 H 3.932615 3.825457 2.747075 3.899015 3.868322 42 H 5.382276 6.090646 5.432153 6.186703 6.135414 43 H 4.882190 5.016722 4.671429 5.073604 5.387519 44 H 2.715450 1.090486 2.185228 2.795283 4.217455 45 H 3.297522 1.089569 2.166418 2.724359 4.157564 46 H 6.027911 4.200813 2.781654 2.168343 1.092781 47 H 6.796412 4.695943 3.511749 2.172826 1.091471 48 H 5.822576 4.232379 2.824021 2.172368 1.091216 16 17 18 19 20 16 C 0.000000 17 C 2.440400 0.000000 18 C 2.231239 1.368935 0.000000 19 C 7.764565 6.619346 5.719265 0.000000 20 C 3.607747 2.539470 1.479521 4.239747 0.000000 21 C 4.719399 3.029578 2.505090 3.725523 1.401964 22 C 5.981538 4.407567 3.780684 2.456512 2.424862 23 C 6.338257 5.203979 4.277533 1.441735 2.798018 24 C 5.565005 4.941059 3.773400 2.466269 2.420776 25 C 4.181710 3.762705 2.496550 3.735746 1.400752 26 C 3.869738 6.244837 5.763916 10.335741 6.781885 27 C 4.908123 7.278240 6.611218 10.646549 7.447004 28 C 6.156576 8.561049 7.960040 11.996513 8.828164 29 C 6.585939 8.984207 8.572476 13.002369 9.588788 30 C 5.845352 8.164619 7.932941 12.748871 9.078941 31 C 4.494239 6.797524 6.565986 11.477124 7.730679 32 H 6.761655 7.927020 7.036035 8.819849 7.108788 33 H 5.667448 7.539801 7.139436 11.201177 7.997388 34 H 2.492596 4.254869 3.236256 7.155056 3.839072 35 H 2.115788 4.256390 4.324440 9.818699 5.703646 36 H 3.500942 1.080657 2.209816 6.599247 2.934117 37 H 4.810673 2.740822 2.723194 4.590599 2.160648 38 H 6.863724 5.071671 4.653039 2.671648 3.408220 39 H 6.215082 5.881100 4.645106 2.684650 3.405076 40 H 3.812551 4.031646 2.695724 4.611445 2.150110 41 H 4.952850 7.217700 6.375606 9.934522 7.028548 42 H 7.651775 10.051270 9.653080 14.035656 10.666450 43 H 6.471945 8.693883 8.607305 13.610393 9.826927 44 H 3.326247 5.032385 4.899808 9.755299 6.011139 45 H 2.519902 3.855480 3.432081 7.984938 4.352572 46 H 2.780086 4.849852 4.248206 8.706761 5.170235 47 H 2.704038 4.534949 4.447567 9.553362 5.658184 48 H 3.442859 5.737979 5.439164 10.345580 6.584852 21 22 23 24 25 21 C 0.000000 22 C 1.386825 0.000000 23 C 2.408766 1.398549 0.000000 24 C 2.786321 2.424781 1.401739 0.000000 25 C 2.416186 2.793620 2.415649 1.388227 0.000000 26 C 8.012725 9.065057 9.060152 7.993726 6.781920 27 C 8.739562 9.664333 9.465725 8.287044 7.193456 28 C 10.118936 11.048370 10.835656 9.641341 8.566488 29 C 10.834695 11.861943 11.780172 10.646850 9.493849 30 C 10.255042 11.377547 11.455844 10.418844 9.183604 31 C 8.887142 10.029517 10.158843 9.167086 7.904552 32 H 7.817928 8.253497 8.029856 7.334117 6.844846 33 H 8.946814 9.911848 10.025297 9.187721 8.140314 34 H 5.144928 6.037917 5.894748 4.796315 3.616080 35 H 6.778808 8.055784 8.404957 7.569790 6.195641 36 H 2.929900 4.246239 5.257989 5.267252 4.274813 37 H 1.084939 2.136097 3.387521 3.870964 3.402710 38 H 2.149450 1.083942 2.154245 3.406318 3.877511 39 H 3.871045 3.405849 2.156619 1.084745 2.150040 40 H 3.396466 3.876793 3.399704 2.147819 1.083195 41 H 8.345943 9.157705 8.824207 7.588609 6.593687 42 H 11.916764 12.935594 12.830767 11.680017 10.545415 43 H 10.949969 12.123753 12.289613 11.303925 10.037690 44 H 6.910880 8.070199 8.429463 7.711476 6.490070 45 H 5.247214 6.343990 6.669700 5.992436 4.818560 46 H 6.530263 7.533581 7.420279 6.259864 5.014348 47 H 6.866129 8.035643 8.189324 7.212711 5.885794 48 H 7.883698 9.002224 9.017788 7.911707 6.616207 26 27 28 29 30 26 C 0.000000 27 C 1.391250 0.000000 28 C 2.403430 1.384976 0.000000 29 C 2.825521 2.430808 1.387021 0.000000 30 C 2.436357 2.781774 2.380246 1.393425 0.000000 31 C 1.383797 2.368694 2.715044 2.395810 1.383990 32 H 5.577641 5.551228 6.344539 7.094434 7.109117 33 H 3.051318 3.538729 3.910398 3.891726 3.436056 34 H 3.197745 3.633925 5.018712 5.892797 5.627346 35 H 2.752736 4.037675 4.985652 5.031476 4.059055 36 H 7.295766 8.351745 9.628094 10.017410 9.151360 37 H 8.276261 9.140402 10.499020 11.096193 10.393186 38 H 10.019934 10.664494 12.046558 12.825789 12.293878 39 H 8.251864 8.366172 9.675638 10.776625 10.687217 40 H 6.009494 6.305512 7.659551 8.640824 8.424439 41 H 2.142405 1.078545 2.141884 3.401146 3.860190 42 H 3.909431 3.408374 2.151947 1.084079 2.168162 43 H 3.403497 3.866244 3.379569 2.166446 1.085085 44 H 2.741695 3.984198 4.905429 4.948933 4.001989 45 H 3.449648 4.474625 5.687744 6.103136 5.387693 46 H 3.354050 3.725207 4.828719 5.532059 5.281253 47 H 4.026305 4.771838 5.700567 6.022386 5.441763 48 H 2.690972 3.230792 3.992666 4.317819 3.916879 31 32 33 34 35 31 C 0.000000 32 H 6.395172 0.000000 33 H 2.981059 4.148268 0.000000 34 H 4.413805 4.964199 4.896613 0.000000 35 H 2.789843 7.098148 4.707190 3.509838 0.000000 36 H 7.789506 8.723650 8.455855 5.294454 5.202351 37 H 9.010520 8.238008 9.074475 5.657074 6.766757 38 H 10.934884 8.968823 10.713511 7.050868 8.911696 39 H 9.504197 7.428346 9.508723 5.091389 8.125432 40 H 7.199561 6.543204 7.616669 2.861361 5.676965 41 H 3.353633 5.225650 4.117255 3.212278 4.532703 42 H 3.390762 7.862865 4.652050 6.950010 6.036903 43 H 2.137153 7.888897 3.949110 6.541535 4.520124 44 H 2.774224 5.128724 2.681785 3.615695 2.548982 45 H 4.068127 4.577880 3.789541 2.501859 3.039527 46 H 4.271480 7.390264 6.186496 2.674562 3.062070 47 H 4.439953 8.574694 6.764471 3.922527 2.517801 48 H 3.106918 7.847905 5.665259 3.760819 2.476043 36 37 38 39 40 36 H 0.000000 37 H 2.323864 0.000000 38 H 4.711472 2.462924 0.000000 39 H 6.279647 4.955643 4.299620 0.000000 40 H 4.743683 4.296980 4.960690 2.480078 0.000000 41 H 8.294180 8.861058 10.183173 7.562751 5.656632 42 H 11.079508 12.179649 13.902286 11.773447 9.673729 43 H 9.627968 11.000337 13.004540 11.627636 9.324019 44 H 5.915754 6.877935 8.844991 8.265085 6.110097 45 H 4.761430 5.327227 7.143491 6.590400 4.557251 46 H 5.866472 6.951220 8.559310 6.491288 4.128392 47 H 5.434427 7.044692 8.969967 7.630844 5.212247 48 H 6.739984 8.143291 9.987363 8.190778 5.784508 41 42 43 44 45 41 H 0.000000 42 H 4.287946 0.000000 43 H 4.944742 2.526790 0.000000 44 H 4.480515 5.942418 4.467540 0.000000 45 H 4.562373 7.157998 6.029725 1.774955 0.000000 46 H 3.569484 6.498986 6.111195 4.752109 4.368609 47 H 4.945850 6.945965 6.016586 4.897622 4.809937 48 H 3.579446 5.222537 4.615636 4.424230 4.726031 46 47 48 46 H 0.000000 47 H 1.774986 0.000000 48 H 1.771443 1.768178 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363031 0.0725174 0.0651941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.7229525163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.6805918346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.062870 -0.004501 0.006256 Rot= 0.999999 0.000188 0.000893 -0.001251 Ang= 0.18 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3166 1677. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2459 2183. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98595864 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002640274 0.001027356 0.000138312 2 9 -0.002979975 0.002179031 -0.002100999 3 9 -0.002138399 0.000322566 0.002101218 4 8 0.000701919 0.002658255 -0.006969930 5 7 -0.001332161 -0.000983122 -0.004196836 6 7 -0.001122035 0.004751200 -0.003957693 7 7 0.004814310 -0.001168626 0.000715608 8 7 0.002547467 -0.001209154 0.003693866 9 7 0.000565349 -0.000680731 0.000450392 10 6 0.006679344 0.001593860 0.002978161 11 6 -0.004659311 -0.001097820 0.002238874 12 6 -0.001638360 0.002600807 0.003846523 13 6 0.002085735 -0.004012589 0.001488147 14 6 -0.000438516 -0.001402991 0.000073598 15 6 0.001226233 -0.001298950 -0.000161557 16 6 -0.001188182 -0.000606049 0.001118113 17 6 0.003712427 -0.000463588 -0.001744319 18 6 -0.000337601 -0.000183882 -0.000862047 19 6 -0.003025588 0.002379997 -0.003406623 20 6 -0.000955398 0.000684716 -0.000466927 21 6 0.000873457 0.000053480 -0.001306474 22 6 -0.000825297 0.000227864 -0.000519185 23 6 0.002038305 -0.001281826 -0.000855465 24 6 0.000147884 -0.000019488 0.000974288 25 6 -0.000904494 0.000144700 0.002557909 26 6 0.002610859 -0.003665781 0.003670900 27 6 0.001109205 -0.000654415 -0.000575566 28 6 0.001514825 0.000667202 -0.003343682 29 6 -0.001775580 -0.000493783 0.003228574 30 6 0.000493692 0.001053423 -0.002948533 31 6 -0.004633029 0.004612434 -0.003954387 32 1 0.001364483 -0.000098126 0.000786644 33 1 -0.000608864 -0.000370493 0.000107504 34 1 -0.000897261 -0.002082312 0.004898103 35 1 -0.000260766 -0.000601946 -0.000115912 36 1 -0.000078429 0.000179959 -0.000989920 37 1 0.000312961 -0.000180112 0.000148022 38 1 -0.000235571 0.000045004 0.000001160 39 1 -0.000408484 0.000229863 0.000035399 40 1 0.000381734 -0.000065099 -0.000265732 41 1 0.001698713 -0.001566032 0.001294564 42 1 0.000010215 -0.000369173 0.000770822 43 1 0.000772743 -0.000657898 0.000422313 44 1 -0.000667333 -0.001176567 0.000590521 45 1 -0.000930650 0.000174861 0.000647905 46 1 -0.000364628 0.000457260 0.000144524 47 1 -0.000695858 -0.000263178 0.000362720 48 1 0.000080184 0.000609894 -0.000742898 ------------------------------------------------------------------- Cartesian Forces: Max 0.006969930 RMS 0.002012044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012221192 RMS 0.001904001 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 -- RFO/linear search Update second 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 22 24 25 26 27 28 30 21 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99999. Iteration 1 RMS(Cart)= 0.06614694 RMS(Int)= 0.00085368 Iteration 2 RMS(Cart)= 0.00220261 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27770 0.00035 0.00119 0.00000 0.00119 3.27889 R2 3.24652 0.00006 0.00168 0.00000 0.00168 3.24821 R3 2.56024 0.00171 0.00228 0.00000 0.00228 2.56252 R4 2.54351 -0.00295 -0.00701 0.00000 -0.00701 2.53651 R5 2.65354 -0.00085 -0.00391 0.00000 -0.00391 2.64963 R6 1.82615 0.00538 0.01157 0.00000 0.01157 1.83772 R7 2.55456 0.00186 0.00020 0.00000 0.00020 2.55477 R8 2.54604 -0.00146 -0.00273 0.00000 -0.00273 2.54331 R9 2.71905 0.00576 0.01236 0.00000 0.01236 2.73141 R10 2.49216 0.00174 0.00181 0.00000 0.00181 2.49397 R11 2.56895 -0.00053 0.00005 0.00000 0.00005 2.56900 R12 2.48302 0.00790 0.01025 0.00000 0.01025 2.49326 R13 2.45825 0.00069 0.00217 0.00000 0.00217 2.46042 R14 2.61535 -0.00504 -0.00855 0.00000 -0.00855 2.60680 R15 2.19013 0.00092 0.00086 0.00000 0.00086 2.19099 R16 2.03862 0.00156 0.00330 0.00000 0.00330 2.04192 R17 2.04177 0.00016 0.00027 0.00000 0.00027 2.04204 R18 2.91796 0.00561 0.01806 0.00000 0.01806 2.93602 R19 2.06072 -0.00032 0.00064 0.00000 0.00064 2.06136 R20 2.05899 0.00064 0.00186 0.00000 0.00186 2.06084 R21 2.95447 0.00138 0.00154 0.00000 0.00154 2.95600 R22 2.87877 0.00159 0.00536 0.00000 0.00536 2.88414 R23 2.89720 0.00063 0.00431 0.00000 0.00431 2.90151 R24 2.84962 -0.00132 -0.00327 0.00000 -0.00327 2.84635 R25 2.06336 -0.00013 0.00121 0.00000 0.00121 2.06456 R26 2.06506 -0.00053 -0.00183 0.00000 -0.00183 2.06323 R27 2.06258 0.00077 0.00211 0.00000 0.00211 2.06469 R28 2.06210 0.00089 0.00206 0.00000 0.00206 2.06416 R29 2.58691 -0.00215 -0.00568 0.00000 -0.00568 2.58123 R30 2.04215 -0.00083 -0.00186 0.00000 -0.00186 2.04029 R31 2.79589 -0.00364 -0.00894 0.00000 -0.00894 2.78695 R32 2.72449 -0.00418 -0.01075 0.00000 -0.01075 2.71373 R33 2.64933 -0.00222 -0.00427 0.00000 -0.00427 2.64506 R34 2.64704 -0.00149 -0.00285 0.00000 -0.00285 2.64418 R35 2.62072 -0.00133 -0.00237 0.00000 -0.00237 2.61835 R36 2.05024 -0.00028 -0.00056 0.00000 -0.00056 2.04967 R37 2.64287 0.00036 0.00128 0.00000 0.00128 2.64415 R38 2.04835 0.00004 0.00004 0.00000 0.00004 2.04839 R39 2.64890 -0.00312 -0.00584 0.00000 -0.00584 2.64306 R40 2.62337 -0.00228 -0.00385 0.00000 -0.00385 2.61952 R41 2.04987 -0.00045 -0.00139 0.00000 -0.00139 2.04848 R42 2.04694 0.00033 0.00074 0.00000 0.00074 2.04768 R43 2.62908 0.00146 0.00430 0.00000 0.00430 2.63338 R44 2.61500 0.01222 0.02062 0.00000 0.02062 2.63562 R45 2.61722 -0.00025 0.00112 0.00000 0.00112 2.61835 R46 2.03816 0.00261 0.00583 0.00000 0.00583 2.04399 R47 2.62109 -0.00096 -0.00337 0.00000 -0.00337 2.61772 R48 2.63319 -0.00267 -0.00577 0.00000 -0.00577 2.62742 R49 2.04861 -0.00085 -0.00171 0.00000 -0.00171 2.04690 R50 2.61536 0.00017 0.00023 0.00000 0.00023 2.61559 R51 2.05051 -0.00110 -0.00304 0.00000 -0.00304 2.04748 A1 1.57006 -0.00324 -0.00766 0.00000 -0.00766 1.56240 A2 1.87148 -0.00056 -0.00525 0.00000 -0.00525 1.86624 A3 1.92188 -0.00436 -0.00906 0.00000 -0.00906 1.91282 A4 2.11159 0.00141 -0.00386 0.00000 -0.00386 2.10773 A5 2.24740 0.00296 0.01301 0.00000 0.01301 2.26041 A6 1.77141 0.00701 0.01526 0.00000 0.01526 1.78667 A7 1.78078 0.00169 0.00437 0.00000 0.00437 1.78515 A8 1.96135 -0.00144 -0.00262 0.00000 -0.00262 1.95873 A9 2.02361 -0.00535 -0.01270 0.00000 -0.01270 2.01091 A10 2.11877 0.00247 0.00331 0.00000 0.00331 2.12208 A11 2.14075 0.00288 0.00942 0.00000 0.00942 2.15017 A12 1.92677 0.00103 0.00243 0.00000 0.00243 1.92920 A13 2.14783 -0.00122 -0.00374 0.00000 -0.00374 2.14409 A14 2.20839 0.00021 0.00149 0.00000 0.00149 2.20988 A15 1.96880 -0.00265 -0.01399 0.00000 -0.01399 1.95482 A16 1.89261 0.00166 0.01260 0.00000 0.01260 1.90521 A17 1.85060 0.00093 0.00576 0.00000 0.00576 1.85636 A18 1.93569 0.00005 -0.00672 0.00000 -0.00672 1.92897 A19 1.91073 0.00093 0.00723 0.00000 0.00723 1.91795 A20 1.90263 -0.00085 -0.00418 0.00000 -0.00418 1.89844 A21 1.91528 -0.00066 0.00088 0.00000 0.00088 1.91615 A22 1.92896 -0.00048 0.00031 0.00000 0.00031 1.92926 A23 1.87367 -0.00108 -0.00641 0.00000 -0.00641 1.86726 A24 1.90039 0.00262 0.01602 0.00000 0.01602 1.91641 A25 1.91043 0.00038 -0.00339 0.00000 -0.00339 1.90704 A26 1.93499 -0.00083 -0.00793 0.00000 -0.00793 1.92706 A27 1.94591 -0.00043 -0.00344 0.00000 -0.00344 1.94248 A28 1.92791 0.00020 -0.00075 0.00000 -0.00075 1.92716 A29 1.88037 0.00044 0.00446 0.00000 0.00446 1.88483 A30 1.91973 -0.00038 -0.00429 0.00000 -0.00429 1.91545 A31 1.90562 -0.00011 -0.00218 0.00000 -0.00218 1.90344 A32 1.88267 0.00032 0.00667 0.00000 0.00667 1.88934 A33 1.92337 -0.00027 -0.00277 0.00000 -0.00277 1.92059 A34 1.93093 -0.00028 -0.00335 0.00000 -0.00335 1.92757 A35 1.93056 -0.00038 -0.00242 0.00000 -0.00242 1.92814 A36 1.89730 0.00027 0.00247 0.00000 0.00247 1.89976 A37 1.89207 0.00032 0.00318 0.00000 0.00318 1.89525 A38 1.88862 0.00037 0.00318 0.00000 0.00318 1.89180 A39 1.97995 0.00200 0.00448 0.00000 0.00448 1.98442 A40 2.13667 0.00059 0.00577 0.00000 0.00577 2.14244 A41 2.16656 -0.00258 -0.01031 0.00000 -0.01031 2.15625 A42 1.92047 0.00190 0.00564 0.00000 0.00564 1.92611 A43 2.11993 -0.00151 -0.00828 0.00000 -0.00828 2.11165 A44 2.24260 -0.00039 0.00256 0.00000 0.00256 2.24516 A45 1.99270 0.00078 0.00030 0.00000 0.00030 1.99300 A46 2.08984 -0.00271 -0.00819 0.00000 -0.00819 2.08165 A47 2.20064 0.00193 0.00783 0.00000 0.00783 2.20847 A48 2.10746 0.00155 0.00667 0.00000 0.00667 2.11413 A49 2.09697 -0.00195 -0.00660 0.00000 -0.00660 2.09037 A50 2.07875 0.00040 -0.00006 0.00000 -0.00006 2.07869 A51 2.10837 -0.00077 -0.00164 0.00000 -0.00164 2.10674 A52 2.09620 0.00066 0.00277 0.00000 0.00277 2.09897 A53 2.07832 0.00011 -0.00102 0.00000 -0.00102 2.07730 A54 2.08946 -0.00032 -0.00044 0.00000 -0.00044 2.08902 A55 2.10158 -0.00007 -0.00072 0.00000 -0.00072 2.10087 A56 2.09210 0.00039 0.00116 0.00000 0.00116 2.09326 A57 2.08970 0.00035 0.00257 0.00000 0.00257 2.09227 A58 2.09957 -0.00111 -0.00483 0.00000 -0.00483 2.09473 A59 2.09391 0.00076 0.00227 0.00000 0.00227 2.09618 A60 2.09362 -0.00092 -0.00385 0.00000 -0.00385 2.08977 A61 2.09020 0.00059 0.00300 0.00000 0.00300 2.09319 A62 2.09937 0.00032 0.00085 0.00000 0.00085 2.10022 A63 2.10223 0.00085 0.00369 0.00000 0.00369 2.10591 A64 2.08312 -0.00009 0.00069 0.00000 0.00069 2.08381 A65 2.09782 -0.00075 -0.00438 0.00000 -0.00438 2.09345 A66 2.12035 -0.00896 -0.02229 0.00000 -0.02229 2.09806 A67 2.11658 0.01044 0.02354 0.00000 0.02354 2.14013 A68 2.04559 -0.00148 -0.00111 0.00000 -0.00111 2.04448 A69 2.09317 0.00003 0.00019 0.00000 0.00019 2.09336 A70 2.09076 -0.00045 -0.00320 0.00000 -0.00320 2.08756 A71 2.09923 0.00042 0.00300 0.00000 0.00300 2.10223 A72 2.07276 -0.00108 -0.00194 0.00000 -0.00194 2.07082 A73 2.07161 0.00045 0.00413 0.00000 0.00413 2.07574 A74 2.13882 0.00063 -0.00218 0.00000 -0.00218 2.13663 A75 2.05522 0.00256 0.00814 0.00000 0.00814 2.06336 A76 2.10525 -0.00139 -0.00541 0.00000 -0.00541 2.09984 A77 2.12272 -0.00117 -0.00273 0.00000 -0.00273 2.11998 A78 2.08078 0.00036 0.00037 0.00000 0.00037 2.08116 A79 2.11841 -0.00011 0.00122 0.00000 0.00122 2.11964 A80 2.08398 -0.00025 -0.00159 0.00000 -0.00159 2.08239 A81 2.07296 0.00600 0.01178 0.00000 0.01178 2.08474 A82 2.05732 -0.00389 -0.00631 0.00000 -0.00631 2.05102 A83 2.15280 -0.00210 -0.00541 0.00000 -0.00541 2.14739 A84 3.13408 0.00037 0.00616 0.00000 0.00616 3.14024 A85 3.13444 0.00057 0.00914 0.00000 0.00914 3.14358 D1 0.00710 -0.00037 -0.00760 0.00000 -0.00760 -0.00050 D2 -3.13264 -0.00066 -0.02161 0.00000 -0.02161 3.12893 D3 0.00590 0.00018 0.00245 0.00000 0.00245 0.00835 D4 -3.11645 0.00027 0.00573 0.00000 0.00573 -3.11072 D5 1.20288 0.00090 0.01631 0.00000 0.01631 1.21919 D6 -0.89319 -0.00163 -0.00440 0.00000 -0.00440 -0.89759 D7 -3.00550 0.00035 0.00903 0.00000 0.00903 -2.99648 D8 0.01736 -0.00061 -0.01095 0.00000 -0.01095 0.00641 D9 3.09200 -0.00024 -0.00918 0.00000 -0.00918 3.08282 D10 -0.02594 0.00117 0.01785 0.00000 0.01785 -0.00808 D11 3.13569 0.00019 0.00219 0.00000 0.00219 3.13788 D12 -3.09390 0.00088 0.01684 0.00000 0.01684 -3.07706 D13 0.06772 -0.00010 0.00117 0.00000 0.00117 0.06890 D14 -1.58019 -0.00035 -0.02360 0.00000 -0.02360 -1.60379 D15 2.55194 0.00019 -0.01460 0.00000 -0.01460 2.53734 D16 0.51090 -0.00012 -0.01906 0.00000 -0.01906 0.49184 D17 1.48074 -0.00022 -0.02257 0.00000 -0.02257 1.45817 D18 -0.67031 0.00031 -0.01356 0.00000 -0.01356 -0.68387 D19 -2.71135 0.00001 -0.01803 0.00000 -0.01803 -2.72938 D20 -0.00396 -0.00005 0.00104 0.00000 0.00104 -0.00292 D21 3.12665 0.00035 0.00520 0.00000 0.00520 3.13185 D22 -0.01084 0.00070 0.00913 0.00000 0.00913 -0.00170 D23 -3.14129 0.00030 0.00495 0.00000 0.00495 -3.13635 D24 0.02138 -0.00099 -0.01560 0.00000 -0.01560 0.00578 D25 -3.14111 0.00002 0.00073 0.00000 0.00073 -3.14038 D26 -0.01805 0.00045 0.01053 0.00000 0.01053 -0.00752 D27 3.12165 0.00075 0.02470 0.00000 0.02470 -3.13684 D28 0.02310 -0.00033 -0.00873 0.00000 -0.00873 0.01437 D29 -3.12255 -0.00051 -0.01596 0.00000 -0.01596 -3.13851 D30 0.94118 -0.00069 -0.01149 0.00000 -0.01149 0.92969 D31 3.05456 -0.00005 -0.00038 0.00000 -0.00038 3.05418 D32 -1.11083 0.00079 -0.00224 0.00000 -0.00224 -1.11307 D33 3.06810 -0.00039 -0.00991 0.00000 -0.00991 3.05819 D34 -1.10171 0.00025 0.00120 0.00000 0.00120 -1.10051 D35 1.01610 0.00109 -0.00067 0.00000 -0.00067 1.01543 D36 -1.11491 -0.00082 -0.01470 0.00000 -0.01470 -1.12961 D37 0.99847 -0.00018 -0.00359 0.00000 -0.00359 0.99488 D38 3.11628 0.00066 -0.00546 0.00000 -0.00546 3.11082 D39 -1.03314 0.00074 0.00226 0.00000 0.00226 -1.03088 D40 1.10704 0.00010 -0.00611 0.00000 -0.00611 1.10092 D41 -3.12376 0.00086 0.00415 0.00000 0.00415 -3.11961 D42 -3.13812 0.00018 -0.00939 0.00000 -0.00939 3.13567 D43 -0.99795 -0.00046 -0.01776 0.00000 -0.01776 -1.01571 D44 1.05444 0.00030 -0.00750 0.00000 -0.00750 1.04694 D45 1.04232 -0.00145 -0.01051 0.00000 -0.01051 1.03181 D46 -3.10069 -0.00209 -0.01888 0.00000 -0.01888 -3.11957 D47 -1.04830 -0.00133 -0.00862 0.00000 -0.00862 -1.05692 D48 -0.02989 -0.00027 -0.00459 0.00000 -0.00459 -0.03448 D49 -3.13121 -0.00043 -0.00938 0.00000 -0.00938 -3.14059 D50 2.04803 -0.00147 -0.00907 0.00000 -0.00907 2.03895 D51 -1.05329 -0.00163 -0.01386 0.00000 -0.01386 -1.06716 D52 -2.13839 0.00150 0.00362 0.00000 0.00362 -2.13478 D53 1.04347 0.00134 -0.00117 0.00000 -0.00117 1.04230 D54 1.00597 -0.00016 -0.00318 0.00000 -0.00318 1.00279 D55 3.10468 -0.00017 -0.00405 0.00000 -0.00405 3.10063 D56 -1.08597 -0.00014 -0.00382 0.00000 -0.00382 -1.08979 D57 -1.13889 0.00015 0.00311 0.00000 0.00311 -1.13577 D58 0.95982 0.00014 0.00224 0.00000 0.00224 0.96206 D59 3.05236 0.00017 0.00248 0.00000 0.00248 3.05483 D60 3.08161 0.00005 -0.00117 0.00000 -0.00117 3.08044 D61 -1.10287 0.00003 -0.00204 0.00000 -0.00204 -1.10491 D62 0.98967 0.00007 -0.00181 0.00000 -0.00181 0.98786 D63 2.35068 0.00057 0.01362 0.00000 0.01362 2.36430 D64 -0.78886 0.00024 -0.00179 0.00000 -0.00179 -0.79065 D65 -1.77710 -0.00010 0.00584 0.00000 0.00584 -1.77126 D66 1.36655 -0.00043 -0.00957 0.00000 -0.00957 1.35698 D67 0.29970 -0.00026 0.00471 0.00000 0.00471 0.30442 D68 -2.83983 -0.00058 -0.01070 0.00000 -0.01070 -2.85053 D69 -0.01722 0.00001 0.00278 0.00000 0.00278 -0.01445 D70 3.12873 0.00021 0.01067 0.00000 0.01067 3.13940 D71 3.10340 -0.00011 -0.00096 0.00000 -0.00096 3.10243 D72 -0.03384 0.00009 0.00693 0.00000 0.00693 -0.02691 D73 2.80590 0.00019 0.02443 0.00000 0.02443 2.83033 D74 -0.33070 0.00016 0.02039 0.00000 0.02039 -0.31031 D75 -0.34027 -0.00001 0.01620 0.00000 0.01620 -0.32407 D76 2.80631 -0.00005 0.01216 0.00000 0.01216 2.81847 D77 3.13752 -0.00017 -0.00763 0.00000 -0.00763 3.12989 D78 -0.03011 -0.00003 -0.00188 0.00000 -0.00188 -0.03199 D79 -0.00901 -0.00014 -0.00363 0.00000 -0.00363 -0.01264 D80 3.10654 0.00000 0.00212 0.00000 0.00212 3.10866 D81 -3.13745 0.00007 0.00396 0.00000 0.00396 -3.13349 D82 -0.00209 0.00012 0.00487 0.00000 0.00487 0.00278 D83 0.00905 0.00003 -0.00002 0.00000 -0.00002 0.00903 D84 -3.13877 0.00008 0.00089 0.00000 0.00089 -3.13789 D85 0.00324 0.00014 0.00404 0.00000 0.00404 0.00728 D86 3.13419 0.00012 0.00458 0.00000 0.00458 3.13877 D87 -3.11257 0.00000 -0.00171 0.00000 -0.00171 -3.11428 D88 0.01838 -0.00002 -0.00116 0.00000 -0.00116 0.01722 D89 3.13901 -0.00003 0.00084 0.00000 0.00084 3.13984 D90 0.00256 -0.00003 -0.00076 0.00000 -0.00076 0.00181 D91 0.00800 -0.00001 0.00030 0.00000 0.00030 0.00830 D92 -3.12844 -0.00001 -0.00129 0.00000 -0.00129 -3.12973 D93 -3.13891 -0.00008 -0.00449 0.00000 -0.00449 3.13979 D94 0.00294 -0.00002 -0.00239 0.00000 -0.00239 0.00055 D95 -0.00249 -0.00008 -0.00287 0.00000 -0.00287 -0.00536 D96 3.13936 -0.00002 -0.00077 0.00000 -0.00077 3.13858 D97 -0.00338 0.00008 0.00325 0.00000 0.00325 -0.00013 D98 -3.13869 0.00003 0.00232 0.00000 0.00232 -3.13637 D99 3.13795 0.00002 0.00115 0.00000 0.00115 3.13910 D100 0.00265 -0.00003 0.00022 0.00000 0.00022 0.00286 D101 -3.10410 -0.00028 -0.00306 0.00000 -0.00306 -3.10716 D102 0.02887 -0.00029 -0.00371 0.00000 -0.00371 0.02516 D103 -0.00121 0.00015 0.00206 0.00000 0.00206 0.00085 D104 3.13176 0.00014 0.00141 0.00000 0.00141 3.13316 D105 -0.02311 -0.00030 -0.00243 0.00000 -0.00243 -0.02554 D106 3.10243 -0.00010 0.00286 0.00000 0.00286 3.10529 D107 -3.12609 -0.00027 -0.00658 0.00000 -0.00658 -3.13267 D108 -0.00055 -0.00007 -0.00129 0.00000 -0.00129 -0.00185 D109 3.14131 -0.00005 -0.00083 0.00000 -0.00083 3.14048 D110 0.00235 -0.00012 -0.00162 0.00000 -0.00162 0.00073 D111 0.00839 -0.00004 -0.00015 0.00000 -0.00015 0.00824 D112 -3.13057 -0.00011 -0.00093 0.00000 -0.00093 -3.13151 D113 -3.14059 -0.00007 -0.00051 0.00000 -0.00051 -3.14111 D114 -0.00111 0.00000 0.00024 0.00000 0.00024 -0.00087 D115 -0.00163 0.00000 0.00027 0.00000 0.00027 -0.00136 D116 3.13786 0.00007 0.00102 0.00000 0.00102 3.13887 D117 -0.00015 0.00008 0.00053 0.00000 0.00053 0.00039 D118 3.13948 0.00010 0.00182 0.00000 0.00182 3.14130 D119 -3.13961 0.00001 -0.00022 0.00000 -0.00022 -3.13983 D120 0.00002 0.00004 0.00106 0.00000 0.00106 0.00108 D121 3.12692 0.00024 0.00534 0.00000 0.00534 3.13226 D122 0.00124 -0.00005 0.00000 0.00000 0.00000 0.00124 D123 -0.01276 0.00021 0.00408 0.00000 0.00408 -0.00867 D124 -3.13843 -0.00007 -0.00126 0.00000 -0.00126 -3.13969 Item Value Threshold Converged? Maximum Force 0.012221 0.000002 NO RMS Force 0.001904 0.000001 NO Maximum Displacement 0.252035 0.000006 NO RMS Displacement 0.066885 0.000004 NO Predicted change in Energy=-1.477815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989275 7.925530 6.668332 2 9 0 -2.028220 10.802319 2.837164 3 9 0 2.391093 9.503501 -0.018398 4 8 0 1.075348 8.397839 4.446924 5 7 0 1.119894 11.156090 5.091830 6 7 0 2.129526 10.893375 5.951669 7 7 0 2.733801 12.507405 4.485930 8 7 0 -0.506219 7.357872 6.483806 9 7 0 3.781039 4.284498 11.992083 10 6 0 3.068746 11.728229 5.548391 11 6 0 1.501748 12.113273 4.226191 12 6 0 -0.106907 10.393120 5.136792 13 6 0 -0.065871 9.168147 4.181986 14 6 0 -1.361320 8.310554 4.364267 15 6 0 -1.360256 7.093000 3.428828 16 6 0 -1.492471 7.854023 5.793635 17 6 0 -2.205981 7.239927 8.036156 18 6 0 -0.887115 7.011700 7.763647 19 6 0 2.993955 4.749312 11.278851 20 6 0 0.112625 6.436722 8.682844 21 6 0 -0.104845 6.412663 10.065341 22 6 0 0.834273 5.857832 10.919760 23 6 0 2.016930 5.323396 10.396763 24 6 0 2.249892 5.351647 9.017942 25 6 0 1.301812 5.905284 8.171683 26 6 0 0.050679 9.656701 2.740780 27 6 0 1.176475 9.341457 1.982416 28 6 0 1.295300 9.822050 0.688308 29 6 0 0.326975 10.619213 0.100296 30 6 0 -0.801752 10.940582 0.845838 31 6 0 -0.918478 10.458278 2.137938 32 1 0 4.028445 11.781708 6.042033 33 1 0 0.857861 12.485162 3.442094 34 1 0 0.938959 7.978498 5.313684 35 1 0 -2.220443 8.942253 4.126643 36 1 0 -2.753898 7.027056 8.941789 37 1 0 -1.006063 6.846849 10.484550 38 1 0 0.661440 5.844445 11.989770 39 1 0 3.168335 4.939338 8.616018 40 1 0 1.476612 5.924578 7.102463 41 1 0 1.956724 8.728767 2.413404 42 1 0 0.456136 10.978355 -0.913407 43 1 0 -1.591103 11.560489 0.437714 44 1 0 -0.943928 11.045934 4.885547 45 1 0 -0.221627 10.056345 6.167677 46 1 0 -0.473685 6.482258 3.610607 47 1 0 -2.250306 6.481978 3.596776 48 1 0 -1.354226 7.413457 2.384604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886450 0.000000 3 F 8.726438 5.419547 0.000000 4 O 4.656059 4.243228 4.784640 0.000000 5 N 5.459592 3.888353 5.519187 2.832991 0.000000 6 N 5.960187 5.195698 6.135297 3.098911 1.351924 7 N 7.649187 5.320018 5.424929 4.431763 2.190402 8 N 2.553792 5.242013 7.434837 2.780606 4.359851 9 N 9.350753 12.650772 13.168964 9.009426 10.095245 10 C 7.239779 5.846975 6.033056 4.034645 2.081782 11 C 6.608368 4.013561 5.061461 3.746330 1.345861 12 C 4.091780 3.024430 5.797190 2.419667 1.445401 13 C 4.033895 2.886153 4.877741 1.402122 2.487121 14 C 2.847314 2.997614 5.891645 2.439631 3.844846 15 C 3.720376 3.815140 5.636178 2.944706 5.042363 16 C 1.735116 4.209536 7.182101 2.950095 4.268563 17 C 1.718878 6.304900 9.546345 4.999046 5.921726 18 C 2.540448 6.319901 8.804314 4.095520 5.323783 19 C 8.194161 11.537903 12.271658 7.979224 9.101546 20 C 3.987052 7.603527 9.503061 4.766112 6.015181 21 C 4.706205 8.672658 10.838117 6.074569 6.981110 22 C 6.080257 9.897989 11.634342 6.957540 7.881491 23 C 6.762720 10.174939 11.228930 6.763088 7.935195 24 C 6.292409 9.285154 9.945516 5.617210 7.098085 25 C 4.975428 7.970392 9.011721 4.487531 6.090119 26 C 5.259652 2.375616 3.621336 2.354911 2.986439 27 C 6.427763 3.624194 2.346234 2.640917 3.600632 28 C 7.597043 4.077290 1.342262 4.025414 4.604502 29 C 7.835339 3.615372 2.349358 4.938394 5.082555 30 C 6.912108 2.342801 3.606434 4.791333 4.665577 31 C 5.588156 1.356026 4.063822 3.681327 3.656142 32 H 8.031858 6.921963 6.678322 4.766102 3.123132 33 H 6.782279 3.395197 4.818309 4.214640 2.134648 34 H 4.155587 4.786571 5.732837 0.972481 3.190462 35 H 2.843416 2.271465 6.225964 3.355772 4.121955 36 H 2.455863 7.214268 10.624908 6.061846 6.846705 37 H 4.433983 8.670240 11.353872 6.571968 7.222928 38 H 6.780585 10.751046 12.671879 7.974062 8.718104 39 H 7.115263 9.735188 9.797389 5.807165 7.433977 40 H 4.912883 7.366748 8.021946 3.651016 5.615924 41 H 6.573622 4.512091 2.588929 2.240880 3.710276 42 H 8.869801 4.502199 2.592353 5.981274 6.044421 43 H 7.347681 2.554066 4.505233 5.760736 5.401281 44 H 4.135056 2.330431 6.127817 3.358908 2.077028 45 H 3.528584 3.861680 6.737912 2.719149 2.041216 46 H 4.214369 4.655934 5.523092 2.601611 5.155407 47 H 3.473381 4.392229 6.613749 3.931062 5.953214 48 H 4.613668 3.484747 4.916311 3.335416 5.240004 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441858 6.403665 0.000000 9 N 9.104469 11.182810 7.626751 0.000000 10 C 1.319754 1.359458 5.723233 9.871052 0.000000 11 C 2.204434 1.319378 5.634056 11.260282 2.086133 12 C 2.432264 3.600478 3.344642 9.971279 3.469395 13 C 3.305746 4.368202 2.961313 9.982302 4.271639 14 C 4.623506 5.865012 2.476136 10.041742 5.719102 15 C 5.743358 6.869829 3.183148 10.375449 6.752330 16 C 4.730909 6.420703 1.301997 8.886630 5.989517 17 C 6.040645 8.046855 2.304972 7.760692 7.359115 18 C 5.239349 7.352362 1.379460 6.863597 6.542311 19 C 8.177751 10.315011 6.484463 1.159420 9.030451 20 C 5.602585 7.831848 2.463179 5.388915 6.823745 21 C 6.480084 8.736911 3.725844 4.831306 7.663535 22 C 7.191405 9.445592 4.870804 3.508374 8.264747 23 C 7.127145 9.330693 5.081005 2.595465 8.101538 24 C 6.334609 8.483995 4.247698 3.511229 7.305416 25 C 5.522193 7.695671 2.868434 4.834147 6.626492 26 C 4.020046 4.286164 4.427752 11.329729 4.613310 27 C 4.367119 4.326207 5.198902 11.513037 4.689728 28 C 5.435683 4.868506 6.550224 12.830383 5.513532 29 C 6.128860 5.347136 7.216630 13.909485 6.199109 30 C 5.887625 5.310869 6.686541 13.767506 6.141265 31 C 4.901447 4.801159 5.354348 12.542137 5.398325 32 H 2.098379 2.150395 6.350485 9.574574 1.080539 33 H 3.232474 2.146914 6.115703 12.202384 3.146021 34 H 3.212628 4.941420 1.960332 8.143960 4.318745 35 H 5.104883 6.114240 3.317385 10.935155 6.144799 36 H 6.909201 8.944481 3.347115 7.715655 8.217016 37 H 6.837638 9.056043 4.064105 5.635126 8.049696 38 H 8.006599 10.246821 5.828339 3.487885 9.050161 39 H 6.605182 8.632617 4.888556 3.493142 7.450456 40 H 5.141941 7.194468 2.523626 5.648773 6.215496 41 H 4.151470 4.379191 4.951122 10.715911 4.479007 42 H 7.066592 6.056285 8.291730 14.913563 7.010197 43 H 6.685194 5.999125 7.442727 14.673221 6.918190 44 H 3.256687 3.977597 4.043244 10.887846 4.123886 45 H 2.505034 4.191720 2.731793 9.124652 3.742360 46 H 5.631628 6.881610 3.003836 9.653081 6.619972 47 H 6.647471 7.870050 3.484820 10.568218 7.721675 48 H 6.080321 6.861183 4.186366 11.334240 6.941864 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336637 1.553672 0.000000 14 C 4.762026 2.550966 1.564250 0.000000 15 C 5.833523 3.921584 2.559085 1.535411 0.000000 16 C 5.437227 2.966184 2.521809 1.506226 2.487760 17 C 7.211975 4.770226 4.811729 3.916947 4.686610 18 C 6.651789 4.352367 4.260634 3.669834 4.361322 19 C 10.305076 8.899033 8.902478 8.914165 9.277656 20 C 7.349465 5.317496 5.267851 4.932937 5.495886 21 C 8.317076 6.335191 6.496774 6.138646 6.788389 22 C 9.185855 7.409277 7.560823 7.335596 7.902890 23 C 9.189331 7.607896 7.598922 7.531713 7.942859 24 C 8.321069 6.784857 6.581406 6.591865 6.877767 25 C 7.358396 5.597832 5.332401 5.232018 5.567041 26 C 3.216642 2.511576 1.526219 2.538023 3.006113 27 C 3.580962 3.564148 2.532107 3.629928 3.685468 28 C 4.220065 4.699076 3.806069 4.780682 4.691497 29 C 4.542611 5.060203 4.349725 5.134363 5.134203 30 C 4.255361 4.381188 3.848757 4.428262 4.667725 31 C 3.599625 3.107413 2.563106 3.124958 3.631345 32 H 3.129124 4.455196 5.201336 6.626717 7.605980 33 H 1.080602 2.859968 3.521833 4.816898 5.830577 34 H 4.312277 2.637333 1.925015 2.510565 3.102125 35 H 4.890806 2.755440 2.167089 1.092521 2.155599 36 H 8.137381 5.728433 5.870731 4.953822 5.686768 37 H 8.555197 6.479432 6.781939 6.302897 7.068894 38 H 10.013864 8.261000 8.516893 8.265686 8.884587 39 H 8.573997 7.250928 6.928459 7.068257 7.214800 40 H 6.824478 5.132179 4.629165 4.609171 4.786296 41 H 3.866274 3.800721 2.722467 3.871716 3.835255 42 H 5.366266 6.104459 5.432529 6.186610 6.103300 43 H 4.921774 5.064279 4.697788 5.102224 5.381311 44 H 2.748689 1.090823 2.189079 2.815715 4.233326 45 H 3.312149 1.090551 2.180854 2.756624 4.192754 46 H 5.999134 4.214096 2.776110 2.167618 1.091814 47 H 6.795995 4.718351 3.511371 2.173253 1.092585 48 H 5.799681 4.243670 2.823009 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614950 5.704188 0.000000 20 C 3.596193 2.537573 1.474788 4.229500 0.000000 21 C 4.717043 3.035907 2.503715 3.720471 1.399704 22 C 5.972912 4.412313 3.775664 2.453975 2.420679 23 C 6.317338 5.203704 4.268155 1.436046 2.793456 24 C 5.537448 4.938048 3.764285 2.455228 2.420246 25 C 4.154602 3.755563 2.486373 3.722111 1.399242 26 C 3.866637 6.242942 5.753667 10.278326 6.758714 27 C 4.884785 7.246048 6.565729 10.526858 7.380040 28 C 6.140779 8.539157 7.919686 11.864978 8.761950 29 C 6.585648 8.989622 8.556582 12.904596 9.549832 30 C 5.872362 8.207764 7.956097 12.711686 9.085125 31 C 4.525012 6.841376 6.597612 11.465414 7.750605 32 H 6.780039 7.966955 7.062553 8.828874 7.132769 33 H 5.700987 7.616103 7.188849 11.216997 8.037690 34 H 2.481472 4.224689 3.204928 7.087586 3.796201 35 H 2.119681 4.264085 4.328117 9.794120 5.699110 36 H 3.490837 1.079674 2.207518 6.609674 2.938112 37 H 4.822415 2.754805 2.728487 4.585926 2.160049 38 H 6.860746 5.079423 4.649798 2.673079 3.404079 39 H 6.179349 5.874710 4.633345 2.675294 3.403526 40 H 3.775082 4.020376 2.684437 4.596281 2.149502 41 H 4.907962 7.152629 6.297685 9.772822 6.925319 42 H 7.651335 10.057703 9.634830 13.924534 10.622262 43 H 6.514100 8.762514 8.651958 13.599453 9.855853 44 H 3.363602 5.099491 4.955979 9.799423 6.064701 45 H 2.570054 3.919323 3.501409 8.039196 4.420346 46 H 2.772233 4.812525 4.207015 8.592415 5.106213 47 H 2.698705 4.503837 4.416074 9.461431 5.608348 48 H 3.440161 5.718011 5.414214 10.252413 6.540145 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012313 9.052135 9.014308 7.922929 6.718122 27 C 8.692140 9.598379 9.362287 8.159010 7.080255 28 C 10.075370 10.982267 10.724399 9.501503 8.446419 29 C 10.825139 11.831690 11.701233 10.534195 9.397803 30 C 10.294997 11.401528 11.433194 10.360117 9.134944 31 C 8.937154 10.067604 10.158338 9.135136 7.878167 32 H 7.880212 8.311875 8.044853 7.305133 6.819258 33 H 9.037115 9.991874 10.049963 9.160506 8.115472 34 H 5.110736 5.994688 5.835177 4.726566 3.549371 35 H 6.792843 8.061723 8.388437 7.536655 6.163750 36 H 2.942334 4.260801 5.270694 5.277378 4.277876 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256304 9.047666 8.679528 7.423666 6.446607 42 H 11.903493 12.899093 12.741059 11.554614 10.439831 43 H 11.018179 12.176865 12.292351 11.266023 10.008225 44 H 7.000109 8.154148 8.478657 7.726712 6.501408 45 H 5.336839 6.428432 6.730314 6.030473 4.854711 46 H 6.465638 7.451468 7.321068 6.159174 4.928357 47 H 6.815434 7.970588 8.111192 7.135718 5.820643 48 H 7.845780 8.947536 8.940232 7.825721 6.543654 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588966 5.528929 6.322398 7.096232 7.144140 33 H 3.023834 3.480668 3.855756 3.864093 3.446822 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754823 4.036846 4.995662 5.051039 4.095081 36 H 7.296108 8.320887 9.608743 10.028327 9.201683 37 H 8.305296 9.125395 10.493544 11.128362 10.474024 38 H 10.022482 10.613270 11.997757 12.816781 12.340939 39 H 8.154245 8.206755 9.497248 10.623173 10.590194 40 H 5.914922 6.162793 7.507632 8.508325 8.336461 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742122 3.978632 4.912113 4.969497 4.043582 45 H 3.460850 4.470141 5.690294 6.118079 5.425899 46 H 3.332964 3.680904 4.777379 5.484317 5.256257 47 H 4.013244 4.746115 5.673322 5.998705 5.435542 48 H 2.670723 3.206772 3.962161 4.280346 3.887626 31 32 33 34 35 31 C 0.000000 32 H 6.439369 0.000000 33 H 2.994070 4.160185 0.000000 34 H 4.436749 4.953768 4.880516 0.000000 35 H 2.819289 7.125996 4.743075 3.509945 0.000000 36 H 7.838012 8.775846 8.548822 5.263609 5.209432 37 H 9.094835 8.332770 9.212002 5.639291 6.803560 38 H 10.992825 9.053364 10.825917 7.014367 8.929190 39 H 9.440670 7.360925 9.436484 5.011190 8.075688 40 H 7.137044 6.476290 7.538064 2.776218 5.624063 41 H 3.366583 5.174884 4.046752 3.163917 4.519899 42 H 3.386850 7.860338 4.626255 6.928846 6.059034 43 H 2.134960 7.939563 3.984814 6.557968 4.567212 44 H 2.809864 5.157840 2.720547 3.624600 2.575053 45 H 4.109251 4.588657 3.806999 2.528579 3.066315 46 H 4.263254 7.366490 6.151119 2.671099 3.060888 47 H 4.439926 8.572580 6.761867 3.919025 2.516864 48 H 3.085718 7.837828 5.633276 3.762642 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338272 0.000000 38 H 4.727927 2.459892 0.000000 39 H 6.287888 4.955361 4.299528 0.000000 40 H 4.742973 4.295670 4.955472 2.474565 0.000000 41 H 8.228340 8.801314 10.084834 7.368866 5.484638 42 H 11.092428 12.211503 13.888526 11.603262 9.530802 43 H 9.706873 11.113037 13.084232 11.548876 9.251661 44 H 5.990031 6.998930 8.950010 8.253340 6.082928 45 H 4.825421 5.436139 7.239937 6.608326 4.563917 46 H 5.823888 6.904162 8.479722 6.379580 4.038282 47 H 5.396283 7.008759 8.906574 7.545475 5.146887 48 H 6.716030 8.127201 9.939011 8.087357 5.699877 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460328 5.965954 4.524027 0.000000 45 H 4.538969 7.172950 6.080328 1.773375 0.000000 46 H 3.519515 6.445631 6.091330 4.761695 4.401845 47 H 4.914014 6.919826 6.017100 4.919069 4.847801 48 H 3.562760 5.182932 4.587413 4.429215 4.751766 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5816624420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5392116679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.062872 0.004661 -0.006142 Rot= 0.999999 -0.000188 -0.000893 0.001252 Ang= -0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3080 1616. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3671 3581. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000000356 0.000000213 2 9 0.000000251 0.000000962 0.000000693 3 9 -0.000000165 0.000000814 -0.000000054 4 8 -0.000000019 -0.000000096 0.000000062 5 7 0.000000412 0.000000062 0.000000348 6 7 0.000000540 -0.000000334 0.000000527 7 7 0.000000700 -0.000000037 0.000000796 8 7 -0.000000239 -0.000000037 -0.000000269 9 7 -0.000000240 -0.000002029 -0.000001307 10 6 0.000000609 -0.000000655 0.000000403 11 6 0.000000393 -0.000000190 0.000000636 12 6 0.000000195 -0.000000069 0.000000489 13 6 -0.000000069 0.000000612 0.000000129 14 6 -0.000000060 0.000000568 0.000000128 15 6 -0.000000487 0.000000821 -0.000000109 16 6 0.000000035 0.000000124 0.000000039 17 6 -0.000000098 -0.000000083 -0.000000104 18 6 -0.000000023 -0.000000303 -0.000000219 19 6 -0.000000012 -0.000001875 -0.000000917 20 6 -0.000000074 -0.000000655 -0.000000428 21 6 -0.000000016 -0.000000940 -0.000000474 22 6 -0.000000021 -0.000001297 -0.000000613 23 6 -0.000000202 -0.000001348 -0.000000879 24 6 -0.000000276 -0.000001115 -0.000000944 25 6 -0.000000216 -0.000000757 -0.000000697 26 6 -0.000000065 0.000000685 0.000000285 27 6 -0.000000067 0.000000618 0.000000029 28 6 -0.000000416 0.000000943 0.000000392 29 6 -0.000000053 0.000001181 0.000000374 30 6 0.000000068 0.000001197 0.000000631 31 6 -0.000000037 0.000000979 0.000000591 32 1 0.000000632 -0.000000749 0.000000403 33 1 0.000000570 0.000000345 0.000000786 34 1 -0.000000077 -0.000000053 -0.000000196 35 1 -0.000000051 0.000000774 0.000000294 36 1 0.000000066 -0.000000227 -0.000000042 37 1 0.000000153 -0.000000879 -0.000000238 38 1 0.000000090 -0.000001514 -0.000000602 39 1 -0.000000334 -0.000001211 -0.000001047 40 1 -0.000000311 -0.000000561 -0.000000666 41 1 -0.000000241 0.000000426 -0.000000096 42 1 -0.000000137 0.000001394 0.000000554 43 1 0.000000084 0.000001458 0.000000842 44 1 0.000000396 0.000000348 0.000000615 45 1 0.000000310 0.000000001 0.000000393 46 1 -0.000000500 0.000000547 -0.000000391 47 1 -0.000000513 0.000000860 -0.000000245 48 1 -0.000000457 0.000000940 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000218 RMS 0.000000058 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 Update second 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 22 24 25 26 27 28 30 21 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00039 0.00044 0.00181 0.00375 Eigenvalues --- 0.00670 0.00857 0.01064 0.01356 0.01471 Eigenvalues --- 0.01653 0.01825 0.01854 0.01990 0.02105 Eigenvalues --- 0.02121 0.02153 0.02156 0.02176 0.02188 Eigenvalues --- 0.02209 0.02212 0.02218 0.02223 0.02244 Eigenvalues --- 0.02261 0.02264 0.02270 0.02320 0.02431 Eigenvalues --- 0.02587 0.02631 0.02961 0.03333 0.03860 Eigenvalues --- 0.04603 0.04769 0.05325 0.05519 0.05568 Eigenvalues --- 0.05673 0.06292 0.06411 0.06559 0.07487 Eigenvalues --- 0.07985 0.08073 0.08264 0.09503 0.11239 Eigenvalues --- 0.13620 0.14824 0.15067 0.15614 0.15803 Eigenvalues --- 0.15964 0.15973 0.15986 0.16002 0.16005 Eigenvalues --- 0.16015 0.16029 0.16068 0.16281 0.17471 Eigenvalues --- 0.18225 0.19787 0.20065 0.21111 0.21728 Eigenvalues --- 0.22040 0.22730 0.22959 0.23619 0.23850 Eigenvalues --- 0.24007 0.24601 0.24812 0.24945 0.25046 Eigenvalues --- 0.25206 0.25439 0.25860 0.26337 0.28507 Eigenvalues --- 0.28796 0.28985 0.29860 0.30338 0.31103 Eigenvalues --- 0.32041 0.33115 0.34137 0.34362 0.34519 Eigenvalues --- 0.34621 0.34777 0.35003 0.35133 0.35363 Eigenvalues --- 0.35410 0.35513 0.35536 0.35607 0.35664 Eigenvalues --- 0.35840 0.35938 0.36170 0.36300 0.36977 Eigenvalues --- 0.38351 0.39109 0.40147 0.41371 0.42494 Eigenvalues --- 0.43038 0.43946 0.45156 0.45866 0.46102 Eigenvalues --- 0.46468 0.47321 0.47447 0.47831 0.48201 Eigenvalues --- 0.48290 0.48925 0.50438 0.51677 0.52587 Eigenvalues --- 0.52711 0.53745 0.55131 0.59310 0.61771 Eigenvalues --- 0.64023 0.72840 1.27056 RFO step: Lambda=-2.08455176D-08 EMin= 7.78894034D-08 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.03752258 RMS(Int)= 0.00045465 Iteration 2 RMS(Cart)= 0.00062957 RMS(Int)= 0.00002351 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00540 0.00540 3.28430 R2 3.24821 0.00000 0.00000 -0.00061 -0.00061 3.24760 R3 2.56252 0.00000 0.00000 -0.00244 -0.00244 2.56008 R4 2.53651 0.00000 0.00000 0.00594 0.00594 2.54245 R5 2.64963 0.00000 0.00000 0.00474 0.00474 2.65436 R6 1.83772 0.00000 0.00000 -0.00278 -0.00278 1.83494 R7 2.55477 0.00000 0.00000 0.00460 0.00461 2.55937 R8 2.54331 0.00000 0.00000 -0.00370 -0.00370 2.53961 R9 2.73141 0.00000 0.00000 -0.00214 -0.00214 2.72927 R10 2.49397 0.00000 0.00000 -0.00063 -0.00063 2.49334 R11 2.56900 0.00000 0.00000 0.00117 0.00117 2.57017 R12 2.49326 0.00000 0.00000 0.00340 0.00339 2.49666 R13 2.46042 0.00000 0.00000 -0.00421 -0.00420 2.45622 R14 2.60680 0.00000 0.00000 0.00485 0.00485 2.61165 R15 2.19099 0.00000 0.00000 -0.00011 -0.00011 2.19088 R16 2.04192 0.00000 0.00000 0.00070 0.00070 2.04262 R17 2.04204 0.00000 0.00000 -0.00180 -0.00180 2.04025 R18 2.93602 0.00000 0.00000 -0.00313 -0.00313 2.93289 R19 2.06136 0.00000 0.00000 -0.00152 -0.00152 2.05984 R20 2.06084 0.00000 0.00000 -0.00115 -0.00115 2.05969 R21 2.95600 0.00000 0.00000 -0.00181 -0.00181 2.95420 R22 2.88414 0.00000 0.00000 0.00458 0.00458 2.88871 R23 2.90151 0.00000 0.00000 0.00234 0.00234 2.90385 R24 2.84635 0.00000 0.00000 0.00209 0.00209 2.84844 R25 2.06456 0.00000 0.00000 -0.00255 -0.00255 2.06201 R26 2.06323 0.00000 0.00000 0.00221 0.00221 2.06544 R27 2.06469 0.00000 0.00000 -0.00241 -0.00241 2.06227 R28 2.06416 0.00000 0.00000 -0.00086 -0.00086 2.06330 R29 2.58123 0.00000 0.00000 0.00181 0.00181 2.58303 R30 2.04029 0.00000 0.00000 0.00082 0.00082 2.04111 R31 2.78695 0.00000 0.00000 0.00175 0.00175 2.78869 R32 2.71373 0.00000 0.00000 -0.00641 -0.00641 2.70733 R33 2.64506 0.00000 0.00000 0.00247 0.00247 2.64753 R34 2.64418 0.00000 0.00000 0.00470 0.00470 2.64888 R35 2.61835 0.00000 0.00000 0.00044 0.00044 2.61880 R36 2.04967 0.00000 0.00000 -0.00030 -0.00030 2.04937 R37 2.64415 0.00000 0.00000 -0.00178 -0.00178 2.64237 R38 2.04839 0.00000 0.00000 -0.00081 -0.00081 2.04758 R39 2.64306 0.00000 0.00000 0.00031 0.00031 2.64337 R40 2.61952 0.00000 0.00000 -0.00134 -0.00134 2.61818 R41 2.04848 0.00000 0.00000 -0.00018 -0.00018 2.04830 R42 2.04768 0.00000 0.00000 0.00004 0.00004 2.04772 R43 2.63338 0.00000 0.00000 -0.00325 -0.00325 2.63013 R44 2.63562 0.00000 0.00000 -0.00338 -0.00339 2.63223 R45 2.61835 0.00000 0.00000 -0.00146 -0.00145 2.61689 R46 2.04399 0.00000 0.00000 -0.00112 -0.00112 2.04287 R47 2.61772 0.00000 0.00000 0.00093 0.00094 2.61865 R48 2.62742 0.00000 0.00000 0.00074 0.00073 2.62815 R49 2.04690 0.00000 0.00000 0.00054 0.00054 2.04744 R50 2.61559 0.00000 0.00000 -0.00012 -0.00013 2.61546 R51 2.04748 0.00000 0.00000 0.00082 0.00082 2.04830 A1 1.56240 0.00000 0.00000 0.00075 0.00072 1.56312 A2 1.86624 0.00000 0.00000 -0.00112 -0.00112 1.86511 A3 1.91282 0.00000 0.00000 0.00043 0.00041 1.91323 A4 2.10773 0.00000 0.00000 -0.00246 -0.00246 2.10526 A5 2.26041 0.00000 0.00000 0.00246 0.00246 2.26286 A6 1.78667 0.00000 0.00000 -0.00012 -0.00013 1.78654 A7 1.78515 0.00000 0.00000 0.00030 0.00026 1.78541 A8 1.95873 0.00000 0.00000 0.00169 0.00167 1.96040 A9 2.01091 0.00000 0.00000 -0.00048 -0.00052 2.01039 A10 2.12208 0.00000 0.00000 -0.00150 -0.00151 2.12057 A11 2.15017 0.00000 0.00000 0.00205 0.00204 2.15221 A12 1.92920 0.00000 0.00000 -0.00007 -0.00010 1.92910 A13 2.14409 0.00000 0.00000 0.00568 0.00568 2.14977 A14 2.20988 0.00000 0.00000 -0.00563 -0.00563 2.20425 A15 1.95482 0.00000 0.00000 0.00667 0.00656 1.96138 A16 1.90521 0.00000 0.00000 -0.00468 -0.00465 1.90055 A17 1.85636 0.00000 0.00000 0.01974 0.01961 1.87597 A18 1.92897 0.00000 0.00000 -0.01367 -0.01367 1.91530 A19 1.91795 0.00000 0.00000 0.00535 0.00513 1.92308 A20 1.89844 0.00000 0.00000 -0.01282 -0.01281 1.88563 A21 1.91615 0.00000 0.00000 0.01430 0.01430 1.93046 A22 1.92926 0.00000 0.00000 -0.00197 -0.00200 1.92726 A23 1.86726 0.00000 0.00000 -0.00498 -0.00497 1.86229 A24 1.91641 0.00000 0.00000 -0.00060 -0.00063 1.91578 A25 1.90704 0.00000 0.00000 -0.00508 -0.00508 1.90197 A26 1.92706 0.00000 0.00000 -0.00166 -0.00168 1.92538 A27 1.94248 0.00000 0.00000 -0.00609 -0.00611 1.93636 A28 1.92716 0.00000 0.00000 -0.00609 -0.00612 1.92104 A29 1.88483 0.00000 0.00000 0.00535 0.00536 1.89019 A30 1.91545 0.00000 0.00000 -0.00027 -0.00032 1.91512 A31 1.90344 0.00000 0.00000 0.00051 0.00052 1.90395 A32 1.88934 0.00000 0.00000 0.00714 0.00715 1.89649 A33 1.92059 0.00000 0.00000 -0.00701 -0.00701 1.91359 A34 1.92757 0.00000 0.00000 0.00268 0.00267 1.93024 A35 1.92814 0.00000 0.00000 0.00403 0.00402 1.93216 A36 1.89976 0.00000 0.00000 0.00147 0.00147 1.90123 A37 1.89525 0.00000 0.00000 -0.00326 -0.00326 1.89199 A38 1.89180 0.00000 0.00000 0.00211 0.00209 1.89389 A39 1.98442 0.00000 0.00000 -0.00114 -0.00117 1.98326 A40 2.14244 0.00000 0.00000 0.00307 0.00307 2.14551 A41 2.15625 0.00000 0.00000 -0.00201 -0.00201 2.15424 A42 1.92611 0.00000 0.00000 0.00004 -0.00001 1.92610 A43 2.11165 0.00000 0.00000 0.00224 0.00223 2.11389 A44 2.24516 0.00000 0.00000 -0.00257 -0.00257 2.24259 A45 1.99300 0.00000 0.00000 -0.00115 -0.00118 1.99182 A46 2.08165 0.00000 0.00000 -0.00249 -0.00247 2.07918 A47 2.20847 0.00000 0.00000 0.00363 0.00364 2.21211 A48 2.11413 0.00000 0.00000 0.00196 0.00195 2.11608 A49 2.09037 0.00000 0.00000 -0.00091 -0.00092 2.08944 A50 2.07869 0.00000 0.00000 -0.00104 -0.00105 2.07764 A51 2.10674 0.00000 0.00000 0.00015 0.00014 2.10688 A52 2.09897 0.00000 0.00000 0.00167 0.00166 2.10063 A53 2.07730 0.00000 0.00000 -0.00198 -0.00200 2.07530 A54 2.08902 0.00000 0.00000 -0.00005 -0.00006 2.08896 A55 2.10087 0.00000 0.00000 -0.00185 -0.00185 2.09901 A56 2.09326 0.00000 0.00000 0.00189 0.00189 2.09515 A57 2.09227 0.00000 0.00000 0.00076 0.00076 2.09303 A58 2.09473 0.00000 0.00000 -0.00176 -0.00176 2.09297 A59 2.09618 0.00000 0.00000 0.00100 0.00100 2.09718 A60 2.08977 0.00000 0.00000 0.00085 0.00085 2.09062 A61 2.09319 0.00000 0.00000 -0.00006 -0.00006 2.09313 A62 2.10022 0.00000 0.00000 -0.00079 -0.00079 2.09944 A63 2.10591 0.00000 0.00000 -0.00095 -0.00096 2.10495 A64 2.08381 0.00000 0.00000 0.00053 0.00052 2.08433 A65 2.09345 0.00000 0.00000 0.00037 0.00035 2.09380 A66 2.09806 0.00000 0.00000 -0.00019 -0.00023 2.09783 A67 2.14013 0.00000 0.00000 -0.00031 -0.00035 2.13977 A68 2.04448 0.00000 0.00000 0.00102 0.00098 2.04546 A69 2.09336 0.00000 0.00000 -0.00056 -0.00056 2.09280 A70 2.08756 0.00000 0.00000 -0.00343 -0.00344 2.08412 A71 2.10223 0.00000 0.00000 0.00396 0.00395 2.10618 A72 2.07082 0.00000 0.00000 -0.00076 -0.00076 2.07005 A73 2.07574 0.00000 0.00000 -0.00057 -0.00058 2.07516 A74 2.13663 0.00000 0.00000 0.00134 0.00134 2.13797 A75 2.06336 0.00000 0.00000 -0.00209 -0.00212 2.06124 A76 2.09984 0.00000 0.00000 -0.00073 -0.00074 2.09910 A77 2.11998 0.00000 0.00000 0.00282 0.00281 2.12279 A78 2.08116 0.00000 0.00000 -0.00033 -0.00035 2.08081 A79 2.11964 0.00000 0.00000 0.00427 0.00427 2.12391 A80 2.08239 0.00000 0.00000 -0.00393 -0.00393 2.07846 A81 2.08474 0.00000 0.00000 0.00042 0.00043 2.08516 A82 2.05102 0.00000 0.00000 -0.00104 -0.00104 2.04998 A83 2.14739 0.00000 0.00000 0.00061 0.00060 2.14798 A84 3.14024 0.00000 0.00000 0.00090 0.00090 3.14115 A85 3.14358 0.00000 0.00000 0.00385 0.00385 3.14743 D1 -0.00050 0.00000 0.00000 0.01208 0.01209 0.01159 D2 3.12893 0.00000 0.00000 0.00478 0.00477 3.13371 D3 0.00835 0.00000 0.00000 -0.01581 -0.01582 -0.00746 D4 -3.11072 0.00000 0.00000 -0.00370 -0.00367 -3.11440 D5 1.21919 0.00000 0.00000 0.00723 0.00724 1.22643 D6 -0.89759 0.00000 0.00000 -0.00014 -0.00014 -0.89773 D7 -2.99648 0.00000 0.00000 0.00605 0.00604 -2.99043 D8 0.00641 0.00000 0.00000 0.00220 0.00220 0.00861 D9 3.08282 0.00000 0.00000 0.00844 0.00843 3.09125 D10 -0.00808 0.00000 0.00000 0.00776 0.00776 -0.00033 D11 3.13788 0.00000 0.00000 0.01418 0.01419 -3.13112 D12 -3.07706 0.00000 0.00000 0.00106 0.00105 -3.07602 D13 0.06890 0.00000 0.00000 0.00748 0.00748 0.07638 D14 -1.60379 0.00000 0.00000 0.01080 0.01073 -1.59307 D15 2.53734 0.00000 0.00000 0.02698 0.02696 2.56431 D16 0.49184 0.00000 0.00000 0.03373 0.03382 0.52566 D17 1.45817 0.00000 0.00000 0.01828 0.01821 1.47638 D18 -0.68387 0.00000 0.00000 0.03446 0.03444 -0.64943 D19 -2.72938 0.00000 0.00000 0.04121 0.04130 -2.68808 D20 -0.00292 0.00000 0.00000 -0.01157 -0.01158 -0.01449 D21 3.13185 0.00000 0.00000 -0.00003 -0.00005 3.13181 D22 -0.00170 0.00000 0.00000 0.01610 0.01610 0.01440 D23 -3.13635 0.00000 0.00000 0.00437 0.00435 -3.13200 D24 0.00578 0.00000 0.00000 -0.01364 -0.01365 -0.00787 D25 -3.14038 0.00000 0.00000 -0.02033 -0.02030 3.12250 D26 -0.00752 0.00000 0.00000 -0.00481 -0.00480 -0.01231 D27 -3.13684 0.00000 0.00000 0.00253 0.00252 -3.13432 D28 0.01437 0.00000 0.00000 -0.00793 -0.00793 0.00644 D29 -3.13851 0.00000 0.00000 -0.00879 -0.00878 3.13590 D30 0.92969 0.00000 0.00000 -0.02912 -0.02911 0.90058 D31 3.05418 0.00000 0.00000 -0.02272 -0.02269 3.03149 D32 -1.11307 0.00000 0.00000 -0.02837 -0.02834 -1.14141 D33 3.05819 0.00000 0.00000 -0.04020 -0.04022 3.01797 D34 -1.10051 0.00000 0.00000 -0.03380 -0.03380 -1.13431 D35 1.01543 0.00000 0.00000 -0.03945 -0.03945 0.97598 D36 -1.12961 0.00000 0.00000 -0.06136 -0.06139 -1.19099 D37 0.99488 0.00000 0.00000 -0.05497 -0.05496 0.93991 D38 3.11082 0.00000 0.00000 -0.06062 -0.06062 3.05020 D39 -1.03088 0.00000 0.00000 0.00586 0.00583 -1.02505 D40 1.10092 0.00000 0.00000 -0.00289 -0.00288 1.09804 D41 -3.11961 0.00000 0.00000 0.00547 0.00546 -3.11415 D42 3.13567 0.00000 0.00000 -0.01034 -0.01035 3.12533 D43 -1.01571 0.00000 0.00000 -0.01908 -0.01906 -1.03477 D44 1.04694 0.00000 0.00000 -0.01072 -0.01072 1.03622 D45 1.03181 0.00000 0.00000 -0.00257 -0.00258 1.02923 D46 -3.11957 0.00000 0.00000 -0.01131 -0.01130 -3.13087 D47 -1.05692 0.00000 0.00000 -0.00295 -0.00295 -1.05987 D48 -0.03448 0.00000 0.00000 0.00354 0.00354 -0.03095 D49 -3.14059 0.00000 0.00000 -0.01436 -0.01436 3.12823 D50 2.03895 0.00000 0.00000 0.01498 0.01498 2.05393 D51 -1.06716 0.00000 0.00000 -0.00293 -0.00292 -1.07008 D52 -2.13478 0.00000 0.00000 0.00991 0.00991 -2.12486 D53 1.04230 0.00000 0.00000 -0.00799 -0.00798 1.03432 D54 1.00279 0.00000 0.00000 -0.05273 -0.05273 0.95006 D55 3.10063 0.00000 0.00000 -0.05371 -0.05372 3.04691 D56 -1.08979 0.00000 0.00000 -0.04675 -0.04675 -1.13654 D57 -1.13577 0.00000 0.00000 -0.04071 -0.04071 -1.17649 D58 0.96206 0.00000 0.00000 -0.04169 -0.04170 0.92036 D59 3.05483 0.00000 0.00000 -0.03473 -0.03473 3.02010 D60 3.08044 0.00000 0.00000 -0.04953 -0.04953 3.03092 D61 -1.10491 0.00000 0.00000 -0.05050 -0.05051 -1.15542 D62 0.98786 0.00000 0.00000 -0.04355 -0.04354 0.94432 D63 2.36430 0.00000 0.00000 0.03157 0.03157 2.39587 D64 -0.79065 0.00000 0.00000 0.02355 0.02355 -0.76710 D65 -1.77126 0.00000 0.00000 0.01962 0.01962 -1.75164 D66 1.35698 0.00000 0.00000 0.01161 0.01160 1.36858 D67 0.30442 0.00000 0.00000 0.02432 0.02432 0.32874 D68 -2.85053 0.00000 0.00000 0.01630 0.01630 -2.83423 D69 -0.01445 0.00000 0.00000 0.01682 0.01682 0.00238 D70 3.13940 0.00000 0.00000 0.01780 0.01780 -3.12599 D71 3.10243 0.00000 0.00000 0.00361 0.00362 3.10605 D72 -0.02691 0.00000 0.00000 0.00459 0.00460 -0.02231 D73 2.83033 0.00000 0.00000 -0.00733 -0.00733 2.82300 D74 -0.31031 0.00000 0.00000 -0.01544 -0.01544 -0.32575 D75 -0.32407 0.00000 0.00000 -0.00835 -0.00834 -0.33241 D76 2.81847 0.00000 0.00000 -0.01645 -0.01645 2.80202 D77 3.12989 0.00000 0.00000 -0.01087 -0.01088 3.11901 D78 -0.03199 0.00000 0.00000 -0.02034 -0.02035 -0.05234 D79 -0.01264 0.00000 0.00000 -0.00282 -0.00282 -0.01546 D80 3.10866 0.00000 0.00000 -0.01228 -0.01229 3.09637 D81 -3.13349 0.00000 0.00000 0.01637 0.01635 -3.11714 D82 0.00278 0.00000 0.00000 0.00641 0.00640 0.00918 D83 0.00903 0.00000 0.00000 0.00843 0.00842 0.01745 D84 -3.13789 0.00000 0.00000 -0.00153 -0.00153 -3.13942 D85 0.00728 0.00000 0.00000 -0.00446 -0.00446 0.00282 D86 3.13877 0.00000 0.00000 -0.00621 -0.00620 3.13257 D87 -3.11428 0.00000 0.00000 0.00485 0.00484 -3.10944 D88 0.01722 0.00000 0.00000 0.00309 0.00309 0.02031 D89 3.13984 0.00000 0.00000 0.00728 0.00729 -3.13606 D90 0.00181 0.00000 0.00000 0.00628 0.00628 0.00809 D91 0.00830 0.00000 0.00000 0.00905 0.00905 0.01736 D92 -3.12973 0.00000 0.00000 0.00805 0.00805 -3.12169 D93 3.13979 0.00000 0.00000 -0.00176 -0.00176 3.13803 D94 0.00055 0.00000 0.00000 -0.00564 -0.00564 -0.00509 D95 -0.00536 0.00000 0.00000 -0.00075 -0.00075 -0.00611 D96 3.13858 0.00000 0.00000 -0.00463 -0.00463 3.13395 D97 -0.00013 0.00000 0.00000 -0.00666 -0.00666 -0.00679 D98 -3.13637 0.00000 0.00000 0.00335 0.00335 -3.13302 D99 3.13910 0.00000 0.00000 -0.00277 -0.00277 3.13634 D100 0.00286 0.00000 0.00000 0.00724 0.00724 0.01010 D101 -3.10716 0.00000 0.00000 -0.01127 -0.01128 -3.11844 D102 0.02516 0.00000 0.00000 -0.01582 -0.01582 0.00934 D103 0.00085 0.00000 0.00000 0.00565 0.00565 0.00650 D104 3.13316 0.00000 0.00000 0.00110 0.00111 3.13427 D105 -0.02554 0.00000 0.00000 0.00461 0.00462 -0.02092 D106 3.10529 0.00000 0.00000 0.00356 0.00356 3.10885 D107 -3.13267 0.00000 0.00000 -0.01275 -0.01275 3.13776 D108 -0.00185 0.00000 0.00000 -0.01381 -0.01381 -0.01566 D109 3.14048 0.00000 0.00000 0.00116 0.00116 -3.14154 D110 0.00073 0.00000 0.00000 0.00090 0.00090 0.00163 D111 0.00824 0.00000 0.00000 0.00579 0.00580 0.01404 D112 -3.13151 0.00000 0.00000 0.00553 0.00554 -3.12597 D113 -3.14111 0.00000 0.00000 -0.00019 -0.00019 -3.14129 D114 -0.00087 0.00000 0.00000 -0.00882 -0.00881 -0.00968 D115 -0.00136 0.00000 0.00000 0.00007 0.00007 -0.00129 D116 3.13887 0.00000 0.00000 -0.00856 -0.00855 3.13033 D117 0.00039 0.00000 0.00000 -0.00771 -0.00771 -0.00732 D118 3.14130 0.00000 0.00000 -0.00589 -0.00588 3.13542 D119 -3.13983 0.00000 0.00000 0.00103 0.00104 -3.13879 D120 0.00108 0.00000 0.00000 0.00285 0.00286 0.00395 D121 3.13226 0.00000 0.00000 0.01401 0.01401 -3.13692 D122 0.00124 0.00000 0.00000 0.01504 0.01504 0.01628 D123 -0.00867 0.00000 0.00000 0.01222 0.01223 0.00355 D124 -3.13969 0.00000 0.00000 0.01325 0.01326 -3.12644 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.229426 0.000006 NO RMS Displacement 0.037557 0.000004 NO Predicted change in Energy=-4.956487D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.008363 7.897836 6.663521 2 9 0 -2.028838 10.797854 2.813842 3 9 0 2.389016 9.443791 -0.017233 4 8 0 1.058748 8.392364 4.451472 5 7 0 1.110954 11.154252 5.115238 6 7 0 2.092773 10.874557 6.005235 7 7 0 2.760459 12.485471 4.563981 8 7 0 -0.512882 7.387448 6.481474 9 7 0 3.801245 4.269183 11.941609 10 6 0 3.051021 11.704172 5.638666 11 6 0 1.527841 12.111966 4.269620 12 6 0 -0.125274 10.407553 5.124810 13 6 0 -0.077605 9.173678 4.184574 14 6 0 -1.377762 8.323821 4.361262 15 6 0 -1.369334 7.105724 3.424533 16 6 0 -1.505407 7.865039 5.791393 17 6 0 -2.210650 7.240878 8.036653 18 6 0 -0.888261 7.029845 7.762570 19 6 0 3.013123 4.748192 11.239087 20 6 0 0.122865 6.462137 8.675292 21 6 0 -0.082861 6.434450 10.060839 22 6 0 0.862259 5.874629 10.905712 23 6 0 2.035788 5.334293 10.370868 24 6 0 2.259229 5.367358 8.990412 25 6 0 1.310275 5.931031 8.152962 26 6 0 0.049656 9.654791 2.739210 27 6 0 1.171644 9.320733 1.986434 28 6 0 1.293663 9.782677 0.686668 29 6 0 0.332459 10.580469 0.086780 30 6 0 -0.792898 10.921009 0.829621 31 6 0 -0.915864 10.448825 2.124803 32 1 0 3.995165 11.743721 6.163441 33 1 0 0.912313 12.508151 3.476014 34 1 0 0.915693 7.973071 5.315526 35 1 0 -2.234766 8.954319 4.119051 36 1 0 -2.752847 7.018998 8.944082 37 1 0 -0.974414 6.876898 10.491504 38 1 0 0.699483 5.864617 11.976899 39 1 0 3.173459 4.953780 8.580521 40 1 0 1.476717 5.951063 7.082399 41 1 0 1.946614 8.711583 2.430289 42 1 0 0.469756 10.930438 -0.929363 43 1 0 -1.577723 11.546431 0.420034 44 1 0 -0.938846 11.067942 4.824599 45 1 0 -0.308791 10.091123 6.151535 46 1 0 -0.455420 6.527354 3.582204 47 1 0 -2.231479 6.465653 3.619384 48 1 0 -1.401301 7.421838 2.379931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.918292 0.000000 3 F 8.726635 5.419032 0.000000 4 O 4.656084 4.242806 4.779585 0.000000 5 N 5.474504 3.909185 5.558900 2.841010 0.000000 6 N 5.942710 5.213305 6.197174 3.105587 1.354361 7 N 7.663796 5.371070 5.511561 4.434186 2.190182 8 N 2.553638 5.232640 7.408289 2.756952 4.323455 9 N 9.348588 12.646325 13.106672 8.979090 10.061868 10 C 7.228738 5.882687 6.126725 4.043100 2.083327 11 C 6.638283 4.061544 5.122293 3.753473 1.343905 12 C 4.120499 3.019348 5.804402 2.432340 1.444268 13 C 4.045033 2.885163 4.879791 1.404629 2.490277 14 C 2.853195 2.989858 5.883380 2.439143 3.843635 15 C 3.715495 3.799962 5.606915 2.933535 5.039929 16 C 1.737976 4.212030 7.169318 2.940808 4.256930 17 C 1.718555 6.321621 9.532829 4.986824 5.906117 18 C 2.540895 6.323663 8.780262 4.075619 5.293010 19 C 8.192335 11.532759 12.212407 7.948037 9.064072 20 C 3.989115 7.601635 9.464971 4.737331 5.972123 21 C 4.716124 8.680154 10.804343 6.049933 6.939790 22 C 6.088618 9.903279 11.592266 6.930716 7.840017 23 C 6.764586 10.172527 11.177002 6.733918 7.896131 24 C 6.290093 9.275118 9.887963 5.585141 7.058588 25 C 4.973670 7.958758 8.958529 4.452241 6.045621 26 C 5.276229 2.373247 3.621478 2.354534 3.003372 27 C 6.432125 3.620715 2.347726 2.636480 3.626967 28 C 7.601501 4.073631 1.345407 4.020187 4.639701 29 C 7.849276 3.613841 2.352081 4.936176 5.120612 30 C 6.934136 2.340907 3.608866 4.789618 4.695270 31 C 5.611244 1.354735 4.064559 3.679880 3.680803 32 H 8.005643 6.957233 6.787497 4.773361 3.124881 33 H 6.840096 3.466115 4.875831 4.232336 2.135312 34 H 4.149815 4.786239 5.724685 0.971011 3.193456 35 H 2.861631 2.268171 6.223166 3.357608 4.126249 36 H 2.457357 7.237664 10.612424 6.049623 6.832959 37 H 4.453394 8.685171 11.328510 6.550754 7.179746 38 H 6.790735 10.758354 12.630289 7.946737 8.673636 39 H 7.110364 9.719654 9.731234 5.774505 7.396484 40 H 4.907273 7.348529 7.964685 3.613368 5.574647 41 H 6.567666 4.505980 2.592722 2.230558 3.724770 42 H 8.885150 4.502459 2.593388 5.978472 6.082633 43 H 7.371574 2.548370 4.510800 5.757744 5.424733 44 H 4.208813 2.303079 6.095561 3.359811 2.072100 45 H 3.515726 3.820762 6.763941 2.765169 2.054222 46 H 4.229688 4.615538 5.436208 2.554720 5.119756 47 H 3.452748 4.411114 6.591150 3.902587 5.949151 48 H 4.599822 3.461151 4.919471 3.359322 5.265381 6 7 8 9 10 6 N 0.000000 7 N 2.262314 0.000000 8 N 4.379061 6.354635 0.000000 9 N 9.043803 11.091439 7.625505 0.000000 10 C 1.319421 1.360075 5.660904 9.775939 0.000000 11 C 2.205151 1.321174 5.601600 11.204330 2.088220 12 C 2.431661 3.599962 3.333438 9.978270 3.469023 13 C 3.304290 4.377959 2.942080 9.963490 4.278561 14 C 4.610154 5.872419 2.473886 10.036128 5.716000 15 C 5.731519 6.877151 3.187126 10.359606 6.751862 16 C 4.695724 6.407226 1.299774 8.883461 5.960143 17 C 5.987465 8.017302 2.307050 7.760318 7.304554 18 C 5.172678 7.301232 1.382026 6.861275 6.471340 19 C 8.110031 10.221858 6.483306 1.159363 8.930387 20 C 5.520796 7.755020 2.464388 5.385941 6.728605 21 C 6.394986 8.655332 3.728937 4.828246 7.559550 22 C 7.108314 9.355424 4.873758 3.505450 8.155736 23 C 7.053830 9.240370 5.083162 2.592012 7.999987 24 C 6.266437 8.397146 4.249721 3.506189 7.212236 25 C 5.446419 7.612128 2.870352 4.829132 6.533072 26 C 4.040925 4.323307 4.411557 11.303244 4.649193 27 C 4.406087 4.379914 5.174998 11.469021 4.748856 28 C 5.487980 4.948751 6.525374 12.781246 5.594884 29 C 6.181691 5.437788 7.197368 13.870896 6.283051 30 C 5.925895 5.386959 6.671424 13.741514 6.206124 31 C 4.928580 4.859307 5.339945 12.522331 5.446036 32 H 2.097515 2.152433 6.277001 9.449526 1.080907 33 H 3.234050 2.144721 6.106192 12.161119 3.146033 34 H 3.206219 4.932519 1.934739 8.120971 4.311051 35 H 5.096332 6.133455 3.316778 10.935096 6.149022 36 H 6.854356 8.914267 3.349274 7.713805 8.158524 37 H 6.746519 8.974458 4.068662 5.631155 7.940827 38 H 7.918430 10.150601 5.829969 3.488207 8.933271 39 H 6.546417 8.545732 4.890587 3.487076 7.364597 40 H 5.077460 7.119615 2.526423 5.643055 6.136861 41 H 4.180916 4.411034 4.920829 10.660196 4.524267 42 H 7.122216 6.151608 8.272779 14.870544 7.099338 43 H 6.717025 6.072390 7.427792 14.650540 6.977412 44 H 3.259144 3.970159 4.058660 10.924442 4.121472 45 H 2.530352 4.203989 2.731369 9.182175 3.762086 46 H 5.591291 6.841412 3.024704 9.648740 6.582067 47 H 6.620414 7.877178 3.463358 10.510836 7.708722 48 H 6.105133 6.908741 4.196800 11.332757 6.984333 11 12 13 14 15 11 C 0.000000 12 C 2.523720 0.000000 13 C 3.349362 1.552018 0.000000 14 C 4.775036 2.548268 1.563293 0.000000 15 C 5.845532 3.916720 2.553950 1.536649 0.000000 16 C 5.436246 2.968750 2.516550 1.507332 2.489398 17 C 7.203774 4.780738 4.808754 3.921093 4.690174 18 C 6.623156 4.353026 4.249145 3.671904 4.365290 19 C 10.247180 8.902937 8.882774 8.908955 9.264510 20 C 7.300991 5.313549 5.249684 4.932403 5.496484 21 C 8.268419 6.336539 6.483354 6.142611 6.793098 22 C 9.131544 7.412250 7.545910 7.337988 7.903395 23 C 9.133460 7.611128 7.581394 7.530269 7.936271 24 C 8.265019 6.784711 6.560864 6.587671 6.867853 25 C 7.302851 5.591936 5.309338 5.227616 5.560418 26 C 3.250368 2.507655 1.528641 2.537727 2.996822 27 C 3.623644 3.565469 2.532601 3.623964 3.664827 28 C 4.279949 4.701164 3.806127 4.771521 4.664068 29 C 4.612002 5.061735 4.351911 5.127232 5.109848 30 C 4.317152 4.376985 3.849743 4.422662 4.649972 31 C 3.652118 3.102704 2.563462 3.119414 3.615419 32 H 3.132068 4.454449 5.206581 6.619057 7.602005 33 H 1.079652 2.864896 3.549747 4.851467 5.864706 34 H 4.312667 2.654560 1.925396 2.508701 3.090225 35 H 4.914328 2.751980 2.169276 1.091169 2.156068 36 H 8.131003 5.742237 5.869623 4.959401 5.690962 37 H 8.507588 6.479812 6.771767 6.311588 7.081695 38 H 9.955788 8.262543 8.501416 8.268045 8.886131 39 H 8.516546 7.250325 6.906613 7.062077 7.200837 40 H 6.772818 5.124337 4.604188 4.602457 4.776320 41 H 3.888587 3.798615 2.718181 3.864000 3.816126 42 H 5.435529 6.105774 5.434903 6.180493 6.080058 43 H 4.978320 5.053867 4.695964 5.094947 5.365661 44 H 2.735422 1.090019 2.177064 2.817363 4.224296 45 H 3.316417 1.089941 2.182679 2.733338 4.180179 46 H 5.966050 4.188624 2.740187 2.164472 1.092983 47 H 6.814408 4.716035 3.505998 2.175317 1.091308 48 H 5.843637 4.251717 2.842156 2.177108 1.091852 16 17 18 19 20 16 C 0.000000 17 C 2.434777 0.000000 18 C 2.227994 1.366883 0.000000 19 C 7.733642 6.614898 5.702009 0.000000 20 C 3.596703 2.541572 1.475713 4.226612 0.000000 21 C 4.722117 3.045511 2.507031 3.717103 1.401010 22 C 5.976942 4.420509 3.778649 2.450759 2.422116 23 C 6.317936 5.207289 4.269447 1.432656 2.793973 24 C 5.535758 4.939590 3.765389 2.451176 2.421135 25 C 4.152765 3.758476 2.488646 3.717926 1.401729 26 C 3.864875 6.244907 5.744926 10.252062 6.740584 27 C 4.874767 7.236771 6.546382 10.483833 7.349307 28 C 6.129465 8.530137 7.899827 11.817619 8.730112 29 C 6.579812 8.990037 8.544872 12.867609 9.527178 30 C 5.870758 8.215515 7.950851 12.686467 9.070540 31 C 4.524091 6.849626 6.593527 11.445713 7.738317 32 H 6.740837 7.892823 6.973212 8.698507 7.014217 33 H 5.724058 7.635214 7.185295 11.175674 8.013115 34 H 2.469786 4.208878 3.183072 7.063118 3.768225 35 H 2.124905 4.275987 4.334963 9.794221 5.703395 36 H 3.494473 1.080109 2.207435 6.608330 2.941439 37 H 4.832124 2.772554 2.734574 4.581564 2.162100 38 H 6.864671 5.088075 4.651802 2.672771 3.404428 39 H 6.176281 5.874967 4.634292 2.671320 3.404445 40 H 3.771347 4.021306 2.686917 4.591895 2.152073 41 H 4.891841 7.132821 6.268810 9.718068 6.883759 42 H 7.646340 10.059169 9.623333 13.883806 10.598842 43 H 6.512248 8.772188 8.647991 13.577328 9.843339 44 H 3.393269 5.155696 4.994043 9.833767 6.096598 45 H 2.552850 3.910836 3.507512 8.091058 4.441308 46 H 2.787901 4.840669 4.232648 8.592094 5.126228 47 H 2.683857 4.484828 4.391873 9.408263 5.577200 48 H 3.441705 5.717193 5.421224 10.252813 6.547952 21 22 23 24 25 21 C 0.000000 22 C 1.385807 0.000000 23 C 2.407309 1.398282 0.000000 24 C 2.787451 2.424299 1.398813 0.000000 25 C 2.415420 2.789541 2.408645 1.385484 0.000000 26 C 7.999650 9.035580 8.991864 7.895684 6.690610 27 C 8.666049 9.566863 9.324010 8.115893 7.038136 28 C 10.048906 10.949329 10.682817 9.454074 8.401249 29 C 10.809431 11.809950 11.669882 10.495887 9.361447 30 C 10.288281 11.390044 11.412635 10.332329 9.107938 31 C 8.932512 10.059292 10.142400 9.112580 7.855244 32 H 7.746506 8.170097 7.913430 7.187715 6.704788 33 H 9.013331 9.960248 10.013264 9.122155 8.080267 34 H 5.087480 5.971306 5.811561 4.701023 3.518048 35 H 6.803328 8.070615 8.392105 7.536076 6.162793 36 H 2.952570 4.269258 5.273042 5.277402 4.280013 37 H 1.084482 2.132951 3.384597 3.871490 3.403417 38 H 2.146639 1.083530 2.155526 3.405757 3.872980 39 H 3.871349 3.405308 2.155093 1.083916 2.146924 40 H 3.396623 3.873129 3.392196 2.143258 1.083609 41 H 8.217627 9.003163 8.629417 7.369993 6.394168 42 H 11.887129 12.875725 12.706869 11.513124 10.401402 43 H 11.014176 12.168496 12.274657 11.240753 9.983558 44 H 7.044159 8.197221 8.513770 7.751023 6.521074 45 H 5.357701 6.461609 6.776965 6.080124 4.892183 46 H 6.490003 7.469679 7.329084 6.161463 4.936103 47 H 6.790426 7.937954 8.066727 7.086654 5.777818 48 H 7.855543 8.955808 8.945752 7.830634 6.550040 26 27 28 29 30 26 C 0.000000 27 C 1.391806 0.000000 28 C 2.403505 1.384801 0.000000 29 C 2.823516 2.428962 1.385732 0.000000 30 C 2.441257 2.785413 2.381171 1.390758 0.000000 31 C 1.392916 2.376853 2.719190 2.393570 1.384042 32 H 5.626368 5.593793 6.413957 7.189880 7.214710 33 H 3.070622 3.527852 3.918429 3.941965 3.525643 34 H 3.196187 3.600633 4.984362 5.871837 5.633202 35 H 2.759204 4.035585 4.991717 5.049180 4.094777 36 H 7.300813 8.313151 9.601929 10.032696 9.214746 37 H 8.298402 9.105718 10.474852 11.121270 10.475674 38 H 10.006128 10.581922 11.965515 12.796441 12.331103 39 H 8.122719 8.158402 9.442711 10.577077 10.555390 40 H 5.883655 6.116911 7.457891 8.466369 8.303538 41 H 2.140916 1.081040 2.147975 3.404448 3.866345 42 H 3.906685 3.403774 2.146564 1.083456 2.165274 43 H 3.406647 3.868639 3.380352 2.166319 1.083912 44 H 2.706100 3.944881 4.874266 4.929581 4.000342 45 H 3.458732 4.487009 5.703312 6.118162 5.407942 46 H 3.278201 3.605105 4.694736 5.409850 5.195652 47 H 4.018568 4.732785 5.659514 5.998732 5.449999 48 H 2.687088 3.221908 3.962768 4.270997 3.875282 31 32 33 34 35 31 C 0.000000 32 H 6.488879 0.000000 33 H 3.067380 4.160601 0.000000 34 H 4.434487 4.941651 4.893953 0.000000 35 H 2.819588 7.125471 4.790337 3.509956 0.000000 36 H 7.851165 8.694288 8.571112 5.247367 5.224442 37 H 9.097460 8.192363 9.191727 5.618260 6.819994 38 H 10.985814 8.900657 10.791057 6.990437 8.938783 39 H 9.412459 7.254018 9.393471 4.987366 8.072046 40 H 7.108591 6.382942 7.504663 2.743192 5.619260 41 H 3.362307 5.227508 4.071517 3.151634 4.516058 42 H 3.388189 7.962274 4.700253 6.924127 6.058546 43 H 2.132847 8.005169 4.057610 6.553768 4.564371 44 H 2.769969 5.156902 2.705489 3.641230 2.577714 45 H 4.087916 4.610342 3.806774 2.585424 3.022035 46 H 4.208796 7.326730 6.136115 2.640919 3.056867 47 H 4.453120 8.549932 6.812912 3.879936 2.538334 48 H 3.076263 7.881336 5.694277 3.780216 2.463270 36 37 38 39 40 36 H 0.000000 37 H 2.361680 0.000000 38 H 4.738054 2.456225 0.000000 39 H 6.286367 4.955310 4.299485 0.000000 40 H 4.742949 4.299676 4.956582 2.473434 0.000000 41 H 8.208488 8.768219 10.039837 7.311060 5.429862 42 H 11.098174 12.204632 13.866757 11.552851 9.486648 43 H 9.723063 11.117690 13.077837 11.516524 9.220892 44 H 6.054312 7.048399 8.995228 8.270489 6.092213 45 H 4.817643 5.441473 7.267382 6.664708 4.603764 46 H 5.854026 6.937577 8.499643 6.374015 4.039385 47 H 5.378701 6.998241 8.876928 7.490795 5.099804 48 H 6.713943 8.141057 9.946860 8.091171 5.706081 41 42 43 44 45 41 H 0.000000 42 H 4.288553 0.000000 43 H 4.949590 2.528338 0.000000 44 H 4.428434 5.925466 4.476305 0.000000 45 H 4.564828 7.172845 6.047993 1.764059 0.000000 46 H 3.444928 6.371604 6.037385 4.732250 4.395841 47 H 4.890257 6.922578 6.039664 4.929961 4.822091 48 H 3.588107 5.173255 4.569966 4.414107 4.748016 46 47 48 46 H 0.000000 47 H 1.777520 0.000000 48 H 1.772075 1.771928 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307490 0.0733412 0.0658356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9495048912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.9071577352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000345 -0.006155 -0.002403 Rot= 1.000000 -0.000094 -0.000075 -0.000100 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3428 1982. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1278 222. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98675378 A.U. after 11 cycles NFock= 11 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 0.000591750 0.001505491 -0.000393760 2 9 -0.000903767 0.000661853 0.000601318 3 9 -0.001858526 0.000686650 0.001149798 4 8 -0.001027169 0.003022465 -0.000976349 5 7 0.000868433 -0.002150104 0.003509531 6 7 -0.001590160 0.000760725 -0.000318386 7 7 -0.001720123 0.001109017 0.001528044 8 7 0.000534884 -0.001678775 0.003076927 9 7 0.000211217 -0.000000311 0.000178852 10 6 0.000338255 -0.001336942 -0.002038599 11 6 0.002994720 0.000692067 -0.000519830 12 6 -0.001999546 0.000302014 -0.000860600 13 6 0.001943681 -0.000445388 -0.002776142 14 6 0.001009442 -0.001691887 0.000077310 15 6 0.001476163 -0.000148415 0.000642312 16 6 -0.002679791 -0.000137017 -0.000925850 17 6 0.001459455 -0.001640206 -0.000314582 18 6 0.000473019 0.001419053 -0.000738853 19 6 0.001454523 -0.000972927 0.001401728 20 6 0.000577662 -0.000645283 0.000248831 21 6 0.000528889 0.000723747 -0.001154808 22 6 -0.000665476 0.000450415 -0.000428340 23 6 -0.000725219 0.000535093 -0.001305355 24 6 0.000275084 0.000452348 -0.000071839 25 6 -0.002308141 0.000209739 0.000538343 26 6 -0.000952385 -0.001762232 0.001708640 27 6 0.000987373 0.000345536 -0.000109882 28 6 0.001761353 -0.000365097 -0.001911445 29 6 0.000472870 0.000398485 0.000577980 30 6 -0.000204911 -0.000153798 -0.000411619 31 6 0.000198452 0.001000003 -0.000989470 32 1 -0.000129417 0.000104737 -0.000310719 33 1 -0.000613493 -0.000634086 -0.000745987 34 1 -0.000191450 -0.000395934 0.001883537 35 1 -0.000621826 0.000538797 0.000479018 36 1 0.000011837 -0.000026004 -0.000342879 37 1 -0.000466043 -0.000228425 -0.000303103 38 1 0.000029445 -0.000287632 0.000299081 39 1 0.000024897 -0.000172472 0.000029837 40 1 0.000021514 0.000157303 0.000051144 41 1 0.000391740 -0.000403054 -0.000287071 42 1 -0.000278515 -0.000161323 0.000153980 43 1 0.000289475 -0.000379332 -0.000393429 44 1 -0.000370265 0.000607437 -0.000077253 45 1 0.002242030 0.000151997 0.000754475 46 1 -0.000934466 -0.000091606 -0.000058654 47 1 -0.000714743 -0.000350641 -0.000022509 48 1 -0.000212732 0.000423918 -0.000103375 ------------------------------------------------------------------- Cartesian Forces: Max 0.003509531 RMS 0.001074264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002493186 RMS 0.000650248 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 22 23 24 25 26 27 28 29 30 21 31 32 DE= 3.94D-04 DEPred=-4.96D-09 R=-7.94D+04 Trust test=-7.94D+04 RLast= 2.34D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00041 0.00072 0.00165 0.00433 Eigenvalues --- 0.00545 0.00728 0.01030 0.01387 0.01635 Eigenvalues --- 0.01768 0.01830 0.01952 0.02016 0.02104 Eigenvalues --- 0.02111 0.02143 0.02155 0.02177 0.02190 Eigenvalues --- 0.02205 0.02214 0.02218 0.02223 0.02244 Eigenvalues --- 0.02262 0.02264 0.02269 0.02319 0.02435 Eigenvalues --- 0.02590 0.02737 0.02872 0.03325 0.04274 Eigenvalues --- 0.04741 0.05225 0.05414 0.05523 0.05580 Eigenvalues --- 0.05657 0.06286 0.06312 0.06677 0.07071 Eigenvalues --- 0.07948 0.08204 0.08328 0.09299 0.10948 Eigenvalues --- 0.13637 0.14583 0.15164 0.15600 0.15678 Eigenvalues --- 0.15948 0.15973 0.15986 0.16000 0.16009 Eigenvalues --- 0.16013 0.16033 0.16054 0.16248 0.17161 Eigenvalues --- 0.18080 0.19688 0.20119 0.20526 0.21342 Eigenvalues --- 0.21968 0.22727 0.22918 0.23472 0.23860 Eigenvalues --- 0.23983 0.24621 0.24795 0.24921 0.25141 Eigenvalues --- 0.25257 0.25553 0.25839 0.26586 0.28558 Eigenvalues --- 0.28764 0.29151 0.30068 0.30697 0.31034 Eigenvalues --- 0.31969 0.33055 0.33681 0.34456 0.34529 Eigenvalues --- 0.34623 0.34774 0.34882 0.35098 0.35368 Eigenvalues --- 0.35437 0.35518 0.35537 0.35606 0.35669 Eigenvalues --- 0.35867 0.35944 0.36118 0.36268 0.37040 Eigenvalues --- 0.37881 0.39584 0.40526 0.42046 0.42600 Eigenvalues --- 0.43260 0.44073 0.45049 0.45567 0.45986 Eigenvalues --- 0.46365 0.46941 0.47416 0.47645 0.48046 Eigenvalues --- 0.48501 0.49037 0.50503 0.51510 0.52577 Eigenvalues --- 0.52820 0.53255 0.53845 0.57396 0.59458 Eigenvalues --- 0.64149 0.71124 1.26735 Eigenvalue 1 is 1.81D-06 Eigenvector: D6 D7 D5 D19 D17 1 0.43536 0.42466 0.41147 0.20648 0.19995 D18 D30 D31 D32 D36 1 0.19658 0.16161 0.15459 0.14668 0.13922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 RFO step: Lambda=-2.40742527D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00001 0.99999 Iteration 1 RMS(Cart)= 0.03744148 RMS(Int)= 0.00044990 Iteration 2 RMS(Cart)= 0.00062213 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28430 -0.00109 -0.00540 0.00001 -0.00539 3.27890 R2 3.24760 0.00018 0.00061 0.00001 0.00062 3.24822 R3 2.56008 0.00122 0.00244 -0.00001 0.00243 2.56251 R4 2.54245 -0.00229 -0.00594 0.00000 -0.00595 2.53650 R5 2.65436 -0.00227 -0.00474 0.00002 -0.00472 2.64965 R6 1.83494 0.00188 0.00278 0.00002 0.00279 1.83774 R7 2.55937 -0.00187 -0.00461 0.00001 -0.00460 2.55478 R8 2.53961 0.00103 0.00370 -0.00001 0.00368 2.54330 R9 2.72927 -0.00063 0.00214 0.00002 0.00216 2.73143 R10 2.49334 0.00032 0.00063 -0.00001 0.00062 2.49397 R11 2.57017 -0.00057 -0.00117 0.00000 -0.00116 2.56900 R12 2.49666 -0.00163 -0.00339 0.00001 -0.00338 2.49327 R13 2.45622 0.00201 0.00420 -0.00002 0.00418 2.46039 R14 2.61165 -0.00185 -0.00485 -0.00002 -0.00486 2.60679 R15 2.19088 0.00025 0.00011 -0.00001 0.00010 2.19098 R16 2.04262 -0.00026 -0.00070 0.00000 -0.00069 2.04193 R17 2.04025 0.00067 0.00180 0.00001 0.00180 2.04205 R18 2.93289 0.00024 0.00313 -0.00001 0.00311 2.93600 R19 2.05984 0.00067 0.00152 0.00002 0.00154 2.06138 R20 2.05969 0.00029 0.00115 0.00001 0.00116 2.06085 R21 2.95420 0.00152 0.00181 -0.00001 0.00180 2.95600 R22 2.88871 -0.00013 -0.00458 -0.00001 -0.00458 2.88413 R23 2.90385 -0.00015 -0.00234 -0.00001 -0.00235 2.90150 R24 2.84844 0.00001 -0.00209 -0.00002 -0.00211 2.84633 R25 2.06201 0.00069 0.00255 0.00002 0.00257 2.06458 R26 2.06544 -0.00074 -0.00221 -0.00001 -0.00222 2.06322 R27 2.06227 0.00077 0.00241 0.00001 0.00243 2.06470 R28 2.06330 0.00023 0.00086 0.00000 0.00086 2.06416 R29 2.58303 -0.00136 -0.00181 0.00000 -0.00180 2.58123 R30 2.04111 -0.00029 -0.00082 0.00000 -0.00082 2.04029 R31 2.78869 -0.00111 -0.00175 0.00000 -0.00175 2.78694 R32 2.70733 0.00249 0.00641 -0.00002 0.00639 2.71371 R33 2.64753 -0.00147 -0.00247 -0.00001 -0.00248 2.64504 R34 2.64888 -0.00188 -0.00470 -0.00001 -0.00471 2.64417 R35 2.61880 0.00005 -0.00044 0.00000 -0.00045 2.61835 R36 2.04937 0.00017 0.00030 0.00001 0.00031 2.04968 R37 2.64237 0.00061 0.00178 -0.00003 0.00175 2.64412 R38 2.04758 0.00029 0.00081 0.00000 0.00081 2.04839 R39 2.64337 0.00011 -0.00031 -0.00003 -0.00034 2.64303 R40 2.61818 0.00043 0.00134 -0.00001 0.00133 2.61951 R41 2.04830 0.00008 0.00018 -0.00001 0.00017 2.04848 R42 2.04772 -0.00004 -0.00004 0.00001 -0.00004 2.04769 R43 2.63013 0.00172 0.00325 0.00001 0.00326 2.63339 R44 2.63223 0.00178 0.00339 0.00002 0.00341 2.63564 R45 2.61689 0.00044 0.00145 -0.00001 0.00145 2.61834 R46 2.04287 0.00039 0.00112 0.00000 0.00112 2.04399 R47 2.61865 -0.00050 -0.00094 -0.00001 -0.00094 2.61771 R48 2.62815 -0.00041 -0.00073 -0.00001 -0.00074 2.62742 R49 2.04744 -0.00023 -0.00054 0.00000 -0.00054 2.04689 R50 2.61546 0.00037 0.00013 0.00000 0.00013 2.61559 R51 2.04830 -0.00028 -0.00082 0.00000 -0.00082 2.04748 A1 1.56312 -0.00041 -0.00072 -0.00001 -0.00073 1.56239 A2 1.86511 -0.00023 0.00112 0.00002 0.00115 1.86626 A3 1.91323 0.00010 -0.00041 0.00000 -0.00041 1.91281 A4 2.10526 0.00089 0.00246 -0.00004 0.00242 2.10769 A5 2.26286 -0.00101 -0.00246 0.00004 -0.00242 2.26045 A6 1.78654 -0.00046 0.00013 0.00000 0.00014 1.78667 A7 1.78541 -0.00040 -0.00026 0.00000 -0.00026 1.78514 A8 1.96040 -0.00019 -0.00167 0.00002 -0.00165 1.95875 A9 2.01039 0.00057 0.00052 0.00000 0.00052 2.01091 A10 2.12057 -0.00005 0.00151 0.00001 0.00152 2.12210 A11 2.15221 -0.00052 -0.00204 -0.00001 -0.00205 2.15016 A12 1.92910 0.00021 0.00010 0.00001 0.00010 1.92921 A13 2.14977 -0.00077 -0.00568 0.00001 -0.00567 2.14410 A14 2.20425 0.00056 0.00563 -0.00002 0.00561 2.20987 A15 1.96138 -0.00151 -0.00656 -0.00001 -0.00657 1.95480 A16 1.90055 0.00055 0.00465 0.00001 0.00467 1.90522 A17 1.87597 -0.00089 -0.01961 -0.00001 -0.01962 1.85635 A18 1.91530 0.00072 0.01367 -0.00006 0.01361 1.92891 A19 1.92308 0.00091 -0.00513 0.00005 -0.00508 1.91800 A20 1.88563 0.00025 0.01281 0.00002 0.01283 1.89847 A21 1.93046 -0.00163 -0.01430 0.00003 -0.01428 1.91618 A22 1.92726 0.00091 0.00200 0.00000 0.00200 1.92926 A23 1.86229 0.00032 0.00497 0.00006 0.00503 1.86732 A24 1.91578 0.00038 0.00063 -0.00002 0.00061 1.91638 A25 1.90197 0.00049 0.00508 -0.00003 0.00504 1.90701 A26 1.92538 -0.00048 0.00168 -0.00003 0.00165 1.92703 A27 1.93636 0.00040 0.00611 -0.00001 0.00611 1.94247 A28 1.92104 0.00144 0.00612 0.00000 0.00612 1.92716 A29 1.89019 -0.00081 -0.00536 -0.00001 -0.00537 1.88482 A30 1.91512 -0.00089 0.00032 -0.00002 0.00030 1.91542 A31 1.90395 0.00030 -0.00052 0.00000 -0.00051 1.90344 A32 1.89649 -0.00047 -0.00715 0.00003 -0.00712 1.88937 A33 1.91359 0.00072 0.00701 -0.00002 0.00699 1.92058 A34 1.93024 -0.00006 -0.00267 0.00002 -0.00265 1.92759 A35 1.93216 -0.00064 -0.00402 0.00002 -0.00400 1.92816 A36 1.90123 -0.00028 -0.00147 0.00000 -0.00147 1.89976 A37 1.89199 0.00017 0.00326 -0.00002 0.00324 1.89524 A38 1.89389 0.00009 -0.00209 0.00000 -0.00209 1.89180 A39 1.98326 -0.00017 0.00117 0.00000 0.00117 1.98442 A40 2.14551 -0.00122 -0.00307 0.00000 -0.00307 2.14244 A41 2.15424 0.00139 0.00201 0.00000 0.00201 2.15625 A42 1.92610 0.00054 0.00001 0.00001 0.00002 1.92612 A43 2.11389 -0.00039 -0.00223 0.00000 -0.00223 2.11165 A44 2.24259 -0.00013 0.00257 -0.00001 0.00257 2.24515 A45 1.99182 0.00023 0.00118 -0.00001 0.00117 1.99299 A46 2.07918 0.00059 0.00247 -0.00002 0.00245 2.08163 A47 2.21211 -0.00082 -0.00364 0.00003 -0.00361 2.20850 A48 2.11608 -0.00070 -0.00195 0.00002 -0.00193 2.11415 A49 2.08944 0.00020 0.00092 -0.00001 0.00091 2.09035 A50 2.07764 0.00050 0.00105 -0.00001 0.00104 2.07868 A51 2.10688 0.00005 -0.00014 0.00000 -0.00014 2.10674 A52 2.10063 -0.00039 -0.00166 0.00001 -0.00165 2.09898 A53 2.07530 0.00035 0.00200 -0.00001 0.00199 2.07729 A54 2.08896 0.00000 0.00006 0.00001 0.00007 2.08903 A55 2.09901 0.00020 0.00185 0.00000 0.00185 2.10086 A56 2.09515 -0.00020 -0.00189 -0.00001 -0.00190 2.09325 A57 2.09303 0.00017 -0.00076 0.00001 -0.00076 2.09227 A58 2.09297 0.00045 0.00176 0.00000 0.00176 2.09473 A59 2.09718 -0.00062 -0.00100 -0.00001 -0.00101 2.09617 A60 2.09062 -0.00015 -0.00085 0.00001 -0.00084 2.08977 A61 2.09313 -0.00001 0.00006 0.00000 0.00006 2.09319 A62 2.09944 0.00015 0.00079 0.00000 0.00078 2.10022 A63 2.10495 0.00023 0.00096 0.00000 0.00096 2.10592 A64 2.08433 -0.00016 -0.00052 0.00000 -0.00052 2.08381 A65 2.09380 -0.00006 -0.00035 0.00000 -0.00036 2.09345 A66 2.09783 -0.00008 0.00023 0.00000 0.00024 2.09807 A67 2.13977 0.00072 0.00035 -0.00001 0.00034 2.14012 A68 2.04546 -0.00064 -0.00098 0.00001 -0.00097 2.04449 A69 2.09280 0.00002 0.00056 -0.00001 0.00055 2.09335 A70 2.08412 0.00043 0.00344 -0.00001 0.00343 2.08755 A71 2.10618 -0.00045 -0.00395 0.00002 -0.00393 2.10225 A72 2.07005 0.00008 0.00076 0.00000 0.00076 2.07082 A73 2.07516 -0.00015 0.00058 -0.00001 0.00057 2.07573 A74 2.13797 0.00007 -0.00134 0.00001 -0.00133 2.13664 A75 2.06124 0.00049 0.00212 0.00000 0.00212 2.06336 A76 2.09910 -0.00007 0.00074 0.00000 0.00074 2.09985 A77 2.12279 -0.00042 -0.00281 -0.00001 -0.00282 2.11998 A78 2.08081 0.00029 0.00035 0.00001 0.00035 2.08116 A79 2.12391 -0.00061 -0.00427 0.00000 -0.00427 2.11964 A80 2.07846 0.00033 0.00393 -0.00001 0.00392 2.08238 A81 2.08516 0.00032 -0.00043 0.00000 -0.00043 2.08474 A82 2.04998 -0.00009 0.00104 0.00001 0.00105 2.05103 A83 2.14798 -0.00023 -0.00060 -0.00001 -0.00061 2.14737 A84 3.14115 -0.00004 -0.00090 0.00000 -0.00090 3.14025 A85 3.14743 -0.00020 -0.00385 -0.00003 -0.00388 3.14355 D1 0.01159 -0.00058 -0.01209 -0.00003 -0.01212 -0.00053 D2 3.13371 -0.00044 -0.00477 0.00004 -0.00474 3.12897 D3 -0.00746 0.00073 0.01582 0.00002 0.01583 0.00837 D4 -3.11440 0.00012 0.00367 0.00001 0.00368 -3.11072 D5 1.22643 -0.00023 -0.00724 -0.00013 -0.00738 1.21906 D6 -0.89773 -0.00023 0.00014 -0.00012 0.00001 -0.89771 D7 -2.99043 -0.00035 -0.00604 -0.00013 -0.00617 -2.99660 D8 0.00861 -0.00021 -0.00220 0.00003 -0.00217 0.00644 D9 3.09125 -0.00046 -0.00843 -0.00003 -0.00846 3.08279 D10 -0.00033 -0.00052 -0.00776 -0.00012 -0.00788 -0.00820 D11 -3.13112 -0.00030 -0.01419 -0.00002 -0.01421 3.13786 D12 -3.07602 -0.00033 -0.00105 -0.00005 -0.00110 -3.07711 D13 0.07638 -0.00011 -0.00748 0.00005 -0.00743 0.06895 D14 -1.59307 0.00031 -0.01073 -0.00014 -0.01087 -1.60394 D15 2.56431 0.00001 -0.02696 -0.00006 -0.02703 2.53728 D16 0.52566 -0.00009 -0.03382 -0.00009 -0.03391 0.49175 D17 1.47638 0.00006 -0.01821 -0.00022 -0.01843 1.45795 D18 -0.64943 -0.00023 -0.03444 -0.00014 -0.03458 -0.68401 D19 -2.68808 -0.00033 -0.04130 -0.00017 -0.04147 -2.72955 D20 -0.01449 0.00087 0.01158 0.00007 0.01165 -0.00285 D21 3.13181 -0.00008 0.00005 -0.00004 0.00000 3.13181 D22 0.01440 -0.00117 -0.01610 -0.00014 -0.01624 -0.00184 D23 -3.13200 -0.00020 -0.00435 -0.00003 -0.00438 -3.13638 D24 -0.00787 0.00097 0.01365 0.00015 0.01380 0.00593 D25 3.12250 0.00074 0.02030 0.00004 0.02034 -3.14034 D26 -0.01231 0.00024 0.00480 0.00003 0.00483 -0.00748 D27 -3.13432 0.00014 -0.00252 -0.00003 -0.00255 -3.13688 D28 0.00644 0.00034 0.00793 -0.00002 0.00791 0.01435 D29 3.13590 0.00022 0.00878 -0.00005 0.00873 -3.13856 D30 0.90058 -0.00058 0.02911 -0.00014 0.02897 0.92955 D31 3.03149 -0.00026 0.02269 -0.00014 0.02255 3.05404 D32 -1.14141 -0.00031 0.02834 -0.00021 0.02813 -1.11328 D33 3.01797 -0.00039 0.04022 -0.00018 0.04004 3.05801 D34 -1.13431 -0.00007 0.03380 -0.00017 0.03362 -1.10068 D35 0.97598 -0.00012 0.03945 -0.00024 0.03921 1.01519 D36 -1.19099 0.00092 0.06139 -0.00016 0.06123 -1.12976 D37 0.93991 0.00124 0.05496 -0.00015 0.05481 0.99473 D38 3.05020 0.00119 0.06062 -0.00022 0.06039 3.11059 D39 -1.02505 -0.00067 -0.00583 -0.00004 -0.00587 -1.03092 D40 1.09804 -0.00055 0.00288 -0.00007 0.00282 1.10085 D41 -3.11415 -0.00077 -0.00546 -0.00003 -0.00550 -3.11965 D42 3.12533 0.00053 0.01035 -0.00005 0.01029 3.13562 D43 -1.03477 0.00065 0.01906 -0.00008 0.01898 -1.01579 D44 1.03622 0.00043 0.01072 -0.00005 0.01067 1.04689 D45 1.02923 -0.00002 0.00258 0.00002 0.00260 1.03183 D46 -3.13087 0.00010 0.01130 -0.00001 0.01129 -3.11958 D47 -1.05987 -0.00012 0.00295 0.00003 0.00298 -1.05690 D48 -0.03095 0.00069 -0.00354 -0.00002 -0.00356 -0.03450 D49 3.12823 0.00099 0.01436 0.00000 0.01436 -3.14059 D50 2.05393 -0.00081 -0.01498 0.00003 -0.01495 2.03898 D51 -1.07008 -0.00051 0.00292 0.00005 0.00297 -1.06711 D52 -2.12486 -0.00032 -0.00991 -0.00004 -0.00995 -2.13482 D53 1.03432 -0.00003 0.00798 -0.00002 0.00797 1.04228 D54 0.95006 0.00085 0.05273 -0.00006 0.05267 1.00273 D55 3.04691 0.00092 0.05372 -0.00006 0.05365 3.10056 D56 -1.13654 0.00058 0.04675 -0.00004 0.04671 -1.08983 D57 -1.17649 -0.00063 0.04071 -0.00005 0.04067 -1.13582 D58 0.92036 -0.00056 0.04170 -0.00005 0.04165 0.96201 D59 3.02010 -0.00090 0.03473 -0.00003 0.03470 3.05480 D60 3.03092 0.00028 0.04953 -0.00008 0.04945 3.08037 D61 -1.15542 0.00036 0.05051 -0.00008 0.05043 -1.10499 D62 0.94432 0.00001 0.04354 -0.00006 0.04348 0.98780 D63 2.39587 -0.00064 -0.03157 -0.00016 -0.03173 2.36414 D64 -0.76710 -0.00051 -0.02355 -0.00008 -0.02363 -0.79073 D65 -1.75164 0.00022 -0.01962 -0.00018 -0.01980 -1.77144 D66 1.36858 0.00035 -0.01160 -0.00010 -0.01171 1.35687 D67 0.32874 -0.00022 -0.02432 -0.00017 -0.02449 0.30425 D68 -2.83423 -0.00008 -0.01630 -0.00009 -0.01640 -2.85063 D69 0.00238 -0.00077 -0.01682 0.00000 -0.01683 -0.01445 D70 -3.12599 -0.00065 -0.01780 0.00003 -0.01777 3.13943 D71 3.10605 -0.00011 -0.00362 0.00001 -0.00361 3.10244 D72 -0.02231 0.00001 -0.00460 0.00005 -0.00455 -0.02687 D73 2.82300 0.00005 0.00733 0.00021 0.00754 2.83055 D74 -0.32575 0.00017 0.01544 0.00018 0.01562 -0.31014 D75 -0.33241 -0.00008 0.00834 0.00018 0.00852 -0.32389 D76 2.80202 0.00005 0.01645 0.00014 0.01659 2.81861 D77 3.11901 0.00015 0.01088 -0.00004 0.01084 3.12985 D78 -0.05234 0.00038 0.02035 -0.00005 0.02029 -0.03204 D79 -0.01546 0.00003 0.00282 0.00000 0.00282 -0.01264 D80 3.09637 0.00026 0.01229 -0.00002 0.01227 3.10865 D81 -3.11714 -0.00031 -0.01635 0.00005 -0.01631 -3.13344 D82 0.00918 -0.00004 -0.00640 0.00003 -0.00637 0.00281 D83 0.01745 -0.00019 -0.00842 0.00001 -0.00841 0.00904 D84 -3.13942 0.00007 0.00153 -0.00001 0.00152 -3.13789 D85 0.00282 0.00012 0.00446 -0.00001 0.00444 0.00726 D86 3.13257 0.00015 0.00620 -0.00001 0.00620 3.13877 D87 -3.10944 -0.00009 -0.00484 0.00000 -0.00484 -3.11427 D88 0.02031 -0.00006 -0.00309 0.00001 -0.00308 0.01723 D89 -3.13606 -0.00012 -0.00729 0.00003 -0.00726 3.13987 D90 0.00809 -0.00013 -0.00628 0.00002 -0.00627 0.00182 D91 0.01736 -0.00015 -0.00905 0.00002 -0.00903 0.00833 D92 -3.12169 -0.00016 -0.00805 0.00001 -0.00804 -3.12972 D93 3.13803 -0.00004 0.00176 -0.00002 0.00174 3.13977 D94 -0.00509 0.00007 0.00564 -0.00002 0.00562 0.00053 D95 -0.00611 -0.00003 0.00075 0.00000 0.00074 -0.00537 D96 3.13395 0.00008 0.00463 0.00000 0.00463 3.13858 D97 -0.00679 0.00019 0.00666 -0.00001 0.00665 -0.00014 D98 -3.13302 -0.00007 -0.00335 0.00001 -0.00333 -3.13636 D99 3.13634 0.00008 0.00277 -0.00001 0.00276 3.13909 D100 0.01010 -0.00018 -0.00724 0.00001 -0.00723 0.00287 D101 -3.11844 0.00017 0.01128 0.00001 0.01129 -3.10715 D102 0.00934 0.00025 0.01582 -0.00001 0.01580 0.02514 D103 0.00650 -0.00009 -0.00565 -0.00001 -0.00566 0.00084 D104 3.13427 -0.00001 -0.00111 -0.00004 -0.00114 3.13313 D105 -0.02092 -0.00004 -0.00462 -0.00001 -0.00463 -0.02555 D106 3.10885 0.00000 -0.00356 -0.00003 -0.00359 3.10526 D107 3.13776 0.00025 0.01275 0.00001 0.01276 -3.13266 D108 -0.01566 0.00028 0.01381 -0.00001 0.01380 -0.00185 D109 -3.14154 0.00000 -0.00116 0.00001 -0.00116 3.14049 D110 0.00163 -0.00003 -0.00090 0.00002 -0.00088 0.00075 D111 0.01404 -0.00008 -0.00580 0.00003 -0.00577 0.00827 D112 -3.12597 -0.00012 -0.00554 0.00004 -0.00550 -3.13146 D113 -3.14129 -0.00005 0.00019 0.00001 0.00019 -3.14110 D114 -0.00968 0.00013 0.00881 0.00000 0.00881 -0.00087 D115 -0.00129 -0.00002 -0.00007 0.00000 -0.00008 -0.00137 D116 3.13033 0.00017 0.00855 -0.00001 0.00853 3.13886 D117 -0.00732 0.00018 0.00771 -0.00001 0.00770 0.00037 D118 3.13542 0.00012 0.00588 -0.00001 0.00588 3.14130 D119 -3.13879 -0.00001 -0.00104 0.00000 -0.00104 -3.13984 D120 0.00395 -0.00007 -0.00286 0.00000 -0.00286 0.00109 D121 -3.13692 -0.00029 -0.01401 0.00000 -0.01401 3.13226 D122 0.01628 -0.00032 -0.01504 0.00002 -0.01502 0.00126 D123 0.00355 -0.00023 -0.01223 -0.00001 -0.01223 -0.00868 D124 -3.12644 -0.00026 -0.01326 0.00001 -0.01324 -3.13968 Item Value Threshold Converged? Maximum Force 0.002493 0.000002 NO RMS Force 0.000650 0.000001 NO Maximum Displacement 0.228180 0.000006 NO RMS Displacement 0.037436 0.000004 NO Predicted change in Energy=-3.931099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989224 7.925817 6.668415 2 9 0 -2.028315 10.802161 2.837074 3 9 0 2.391083 9.503466 -0.018407 4 8 0 1.075375 8.397958 4.447068 5 7 0 1.119805 11.156191 5.091832 6 7 0 2.129190 10.893597 5.952007 7 7 0 2.733958 12.507295 4.486108 8 7 0 -0.506229 7.357935 6.483840 9 7 0 3.781042 4.284121 11.991788 10 6 0 3.068583 11.728279 5.548787 11 6 0 1.501984 12.113108 4.226054 12 6 0 -0.107042 10.393266 5.136663 13 6 0 -0.065868 9.168201 4.181993 14 6 0 -1.361290 8.310579 4.364293 15 6 0 -1.360148 7.092965 3.428939 16 6 0 -1.492453 7.854106 5.793668 17 6 0 -2.205935 7.240215 8.036246 18 6 0 -0.887095 7.011861 7.763708 19 6 0 2.993955 4.749026 11.278623 20 6 0 0.112647 6.436814 8.682855 21 6 0 -0.104808 6.412586 10.065344 22 6 0 0.834315 5.857643 10.919682 23 6 0 2.016948 5.323251 10.396624 24 6 0 2.249895 5.351673 9.017821 25 6 0 1.301825 5.905430 8.171634 26 6 0 0.050657 9.656662 2.740757 27 6 0 1.176486 9.341451 1.982416 28 6 0 1.295273 9.821977 0.688285 29 6 0 0.326906 10.619051 0.100229 30 6 0 -0.801839 10.940399 0.845746 31 6 0 -0.918560 10.458151 2.137868 32 1 0 4.028145 11.781834 6.042693 33 1 0 0.858353 12.484859 3.441675 34 1 0 0.939027 7.978776 5.313920 35 1 0 -2.220427 8.942246 4.126588 36 1 0 -2.753833 7.027446 8.941913 37 1 0 -1.006010 6.846738 10.484627 38 1 0 0.661497 5.844132 11.989693 39 1 0 3.168325 4.939399 8.615840 40 1 0 1.476619 5.924843 7.102413 41 1 0 1.956782 8.728863 2.413460 42 1 0 0.456051 10.978152 -0.913489 43 1 0 -1.591221 11.560242 0.437586 44 1 0 -0.944004 11.046062 4.885124 45 1 0 -0.221975 10.056654 6.167581 46 1 0 -0.473526 6.482315 3.610758 47 1 0 -2.250149 6.481872 3.596931 48 1 0 -1.354138 7.413337 2.384685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886295 0.000000 3 F 8.726412 5.419545 0.000000 4 O 4.655992 4.243250 4.784736 0.000000 5 N 5.459400 3.888436 5.519256 2.832939 0.000000 6 N 5.959791 5.195770 6.135707 3.098964 1.351930 7 N 7.649001 5.320342 5.425053 4.431599 2.190405 8 N 2.553786 5.241980 7.434846 2.780568 4.359865 9 N 9.350762 12.650781 13.168839 9.009277 10.095390 10 C 7.239427 5.847176 6.033444 4.034564 2.081785 11 C 6.608288 4.013834 5.061243 3.746089 1.345854 12 C 4.091642 3.024334 5.797165 2.419692 1.445413 13 C 4.033834 2.886145 4.877742 1.402132 2.487114 14 C 2.847312 2.997550 5.891633 2.439636 3.844822 15 C 3.720448 3.815087 5.636172 2.944719 5.042339 16 C 1.735121 4.209469 7.182093 2.950059 4.268516 17 C 1.718882 6.304792 9.546324 4.998956 5.921569 18 C 2.540458 6.319848 8.804309 4.095443 5.323724 19 C 8.194172 11.537912 12.271554 7.979085 9.101680 20 C 3.987067 7.603496 9.503030 4.766007 6.015175 21 C 4.706257 8.672725 10.838129 6.074501 6.981210 22 C 6.080302 9.898054 11.634317 6.957445 7.881621 23 C 6.762740 10.174941 11.228849 6.762958 7.935293 24 C 6.292400 9.285072 9.945388 5.617040 7.098093 25 C 4.975413 7.970279 9.011610 4.487357 6.090058 26 C 5.259581 2.375620 3.621333 2.354969 2.986506 27 C 6.427732 3.624205 2.346229 2.641006 3.600689 28 C 7.596992 4.077290 1.342260 4.025498 4.604578 29 C 7.835260 3.615373 2.349347 4.938469 5.082648 30 C 6.912006 2.342806 3.606423 4.791395 4.665676 31 C 5.588042 1.356020 4.063826 3.681382 3.656240 32 H 8.031429 6.922172 6.678912 4.766076 3.123140 33 H 6.782370 3.395566 4.817690 4.214341 2.134651 34 H 4.155552 4.786585 5.732962 0.972490 3.190293 35 H 2.843423 2.271352 6.225912 3.355781 4.121941 36 H 2.455865 7.214147 10.624884 6.061746 6.846512 37 H 4.434076 8.670384 11.353949 6.571953 7.223068 38 H 6.780647 10.751166 12.671884 7.973989 8.718285 39 H 7.115235 9.735050 9.797195 5.806955 7.433946 40 H 4.912841 7.366541 8.021774 3.650774 5.615759 41 H 6.573621 4.512096 2.588938 2.240968 3.710273 42 H 8.869719 4.502196 2.592339 5.981349 6.044514 43 H 7.347563 2.554071 4.505220 5.760792 5.401382 44 H 4.135091 2.330178 6.127562 3.358904 2.077057 45 H 3.528309 3.861467 6.737992 2.719292 2.041223 46 H 4.214463 4.655860 5.523059 2.601576 5.155327 47 H 3.473503 4.392209 6.613753 3.931059 5.953199 48 H 4.613727 3.484724 4.916317 3.335481 5.240038 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441754 6.403566 0.000000 9 N 9.104544 11.182674 7.626697 0.000000 10 C 1.319751 1.359459 5.723069 9.870934 0.000000 11 C 2.204429 1.319383 5.634021 11.260274 2.086133 12 C 2.432252 3.600503 3.344768 9.971539 3.469395 13 C 3.305786 4.368188 2.961331 9.982276 4.271641 14 C 4.623448 5.865009 2.476114 10.041644 5.719046 15 C 5.743357 6.869809 3.183050 10.375154 6.752300 16 C 4.730737 6.420626 1.301984 8.886576 5.989344 17 C 6.040245 8.046624 2.304956 7.760714 7.358717 18 C 5.239094 7.352175 1.379452 6.863580 6.542008 19 C 8.177800 10.314873 6.484415 1.159416 9.030314 20 C 5.602400 7.831648 2.463157 5.388899 6.823456 21 C 6.479950 8.736816 3.725855 4.831291 7.663309 22 C 7.191337 9.445496 4.870794 3.508358 8.264553 23 C 7.127129 9.330530 5.080969 2.595450 8.101349 24 C 6.334565 8.483730 4.247631 3.511204 7.305174 25 C 5.522054 7.695371 2.868358 4.834121 6.626186 26 C 4.020253 4.286311 4.427746 11.329675 4.613514 27 C 4.367431 4.326287 5.198911 11.512941 4.689987 28 C 5.436042 4.868696 6.550219 12.830279 5.513901 29 C 6.129185 5.347457 7.216612 13.909405 6.199514 30 C 5.887871 5.311239 6.686519 13.767464 6.141622 31 C 4.901637 4.801469 5.354328 12.542114 5.398602 32 H 2.098385 2.150389 6.350279 9.574366 1.080542 33 H 3.232477 2.146914 6.115734 12.202403 3.146022 34 H 3.212448 4.941107 1.960337 8.143798 4.318443 35 H 5.104811 6.114308 3.317401 10.935132 6.144775 36 H 6.908731 8.944204 3.347099 7.715708 8.216548 37 H 6.837484 9.056020 4.064161 5.635105 8.049489 38 H 8.006551 10.246786 5.828344 3.487865 9.050001 39 H 6.605170 8.632289 4.888464 3.493112 7.450212 40 H 5.141770 7.194069 2.523503 5.648745 6.215141 41 H 4.151760 4.379088 4.951147 10.715784 4.479160 42 H 7.066935 6.056631 8.291708 14.913476 7.010637 43 H 6.685411 5.999551 7.442700 14.673198 6.918554 44 H 3.256686 3.977665 4.043491 10.888276 4.123921 45 H 2.504979 4.191722 2.732015 9.125111 3.742327 46 H 5.631606 6.881466 3.003727 9.652723 6.619867 47 H 6.647428 7.870050 3.484678 10.567827 7.721622 48 H 6.080425 6.861262 4.186297 11.333952 6.941954 11 12 13 14 15 11 C 0.000000 12 C 2.525080 0.000000 13 C 3.336552 1.553666 0.000000 14 C 4.762004 2.550938 1.564246 0.000000 15 C 5.833440 3.921554 2.559073 1.535406 0.000000 16 C 5.437202 2.966202 2.521802 1.506215 2.487727 17 C 7.211886 4.770185 4.811682 3.916930 4.686611 18 C 6.651722 4.352441 4.260621 3.669816 4.361259 19 C 10.305067 8.899287 8.902459 8.914078 9.277382 20 C 7.349398 5.317637 5.267837 4.932897 5.495753 21 C 8.317153 6.335434 6.496826 6.138657 6.788275 22 C 9.185928 7.409544 7.560858 7.335578 7.902716 23 C 9.189303 7.608126 7.598908 7.531643 7.942626 24 C 8.320902 6.784999 6.581328 6.591746 6.877508 25 C 7.358188 5.597913 5.332307 5.231900 5.566822 26 C 3.216611 2.511538 1.526215 2.537992 3.006078 27 C 3.580774 3.564131 2.532113 3.629923 3.685461 28 C 4.219932 4.699035 3.806064 4.780657 4.691476 29 C 4.542626 5.060135 4.349717 5.134325 5.134174 30 C 4.255506 4.381104 3.848751 4.428218 4.667691 31 C 3.599782 3.107337 2.563104 3.124907 3.631300 32 H 3.129123 4.455198 5.201368 6.626662 7.605978 33 H 1.080606 2.860023 3.521715 4.816913 5.830474 34 H 4.311969 2.637318 1.925046 2.510646 3.102261 35 H 4.890869 2.755378 2.167083 1.092530 2.155605 36 H 8.137275 5.728365 5.870674 4.953808 5.686786 37 H 8.555374 6.479717 6.782054 6.302979 7.068860 38 H 10.014018 8.261313 8.516963 8.265697 8.884433 39 H 8.573740 7.251025 6.928331 7.068092 7.214490 40 H 6.824127 5.132150 4.628983 4.608987 4.786039 41 H 3.865935 3.800716 2.722469 3.871732 3.835281 42 H 5.366284 6.104384 5.432518 6.186570 6.103272 43 H 4.921999 5.064183 4.697781 5.102177 5.381278 44 H 2.748784 1.090834 2.189036 2.815717 4.233276 45 H 3.312184 1.090554 2.180889 2.756568 4.192737 46 H 5.998922 4.214052 2.776054 2.167599 1.091810 47 H 6.795963 4.718335 3.511373 2.173265 1.092592 48 H 5.799648 4.243655 2.823030 2.173462 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.432093 0.000000 18 C 2.226408 1.365929 0.000000 19 C 7.736544 6.614974 5.704174 0.000000 20 C 3.596174 2.537594 1.474787 4.229488 0.000000 21 C 4.717071 3.035942 2.503724 3.720458 1.399696 22 C 5.972917 4.412350 3.775665 2.453959 2.420669 23 C 6.317305 5.203737 4.268152 1.436035 2.793455 24 C 5.537374 4.938067 3.764271 2.455205 2.420240 25 C 4.154522 3.755577 2.486356 3.722090 1.399235 26 C 3.866608 6.242886 5.753641 10.278280 6.758683 27 C 4.884779 7.246021 6.565720 10.526776 7.380010 28 C 6.140755 8.539115 7.919665 11.864890 8.761911 29 C 6.585608 8.989560 8.556549 12.904528 9.549790 30 C 5.872315 8.207688 7.956059 12.711651 9.085089 31 C 4.524961 6.841294 6.597573 11.465395 7.750574 32 H 6.779828 7.966449 7.062161 8.828641 7.132378 33 H 5.701055 7.616182 7.188898 11.217025 8.037717 34 H 2.481491 4.224608 3.204857 7.087432 3.796087 35 H 2.119704 4.264099 4.328140 9.794104 5.699122 36 H 3.490829 1.079673 2.207514 6.609725 2.938140 37 H 4.822501 2.754853 2.728518 4.585907 2.160050 38 H 6.860774 5.079464 4.649804 2.673058 3.404068 39 H 6.179242 5.874721 4.633321 2.675269 3.403514 40 H 3.774952 4.020380 2.684411 4.596258 2.149496 41 H 4.907976 7.152622 6.297689 9.772715 6.925290 42 H 7.651293 10.057638 9.634793 13.924459 10.622217 43 H 6.514047 8.762428 8.651915 13.599434 9.855818 44 H 3.363752 5.099658 4.956234 9.799847 6.065018 45 H 2.570047 3.919226 3.501538 8.039643 4.420613 46 H 2.772204 4.812545 4.206952 8.592082 5.106059 47 H 2.698663 4.503838 4.415974 9.461066 5.608160 48 H 3.440141 5.718012 5.414166 10.252150 6.540030 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407955 1.399209 0.000000 24 C 2.787018 2.424242 1.398632 0.000000 25 C 2.412874 2.787941 2.408509 1.386188 0.000000 26 C 8.012351 9.052153 9.014269 7.922822 6.718005 27 C 8.692162 9.598371 9.362222 8.158888 7.080139 28 C 10.075387 10.982255 10.724328 9.501374 8.446295 29 C 10.825168 11.831696 11.701175 10.534069 9.397674 30 C 10.295044 11.401561 11.433162 10.360008 9.134821 31 C 8.937207 10.067646 10.158320 9.135041 7.878052 32 H 7.879838 8.311535 8.044559 7.304829 6.818895 33 H 9.037321 9.992054 10.049989 9.160357 8.115298 34 H 5.110634 5.994559 5.835033 4.726408 3.549214 35 H 6.792926 8.061783 8.388434 7.536588 6.163676 36 H 2.942360 4.260847 5.270751 5.277430 4.277921 37 H 1.084644 2.134099 3.386301 3.871390 3.400309 38 H 2.147901 1.083961 2.155559 3.405517 3.871866 39 H 3.871013 3.405652 2.155042 1.084007 2.148105 40 H 3.393784 3.871514 3.392005 2.143658 1.083589 41 H 8.256308 9.047632 8.679443 7.423538 6.446496 42 H 11.903517 12.899094 12.740995 11.554482 10.439698 43 H 11.018236 12.176913 12.292331 11.265920 10.008103 44 H 7.000574 8.154630 8.479059 7.726982 6.501615 45 H 5.337182 6.428834 6.730727 6.030825 4.854982 46 H 6.465485 7.451244 7.320784 6.158872 4.928109 47 H 6.815251 7.970336 8.110878 7.135390 5.820370 48 H 7.845690 8.947384 8.940014 7.825471 6.543447 26 27 28 29 30 26 C 0.000000 27 C 1.393531 0.000000 28 C 2.406043 1.385566 0.000000 29 C 2.823986 2.428308 1.385233 0.000000 30 C 2.442498 2.786113 2.381919 1.390369 0.000000 31 C 1.394719 2.379159 2.721592 2.393543 1.384113 32 H 5.589235 5.529310 6.322920 7.096768 7.144580 33 H 3.023633 3.480181 3.855256 3.863799 3.446802 34 H 3.197760 3.607241 4.992074 5.876080 5.636169 35 H 2.754767 4.036812 4.995599 5.050956 4.094989 36 H 7.296045 8.320854 9.608696 10.028258 9.201598 37 H 8.305404 9.125485 10.493630 11.128466 10.474148 38 H 10.022540 10.613295 11.997781 12.816831 12.341023 39 H 8.154080 8.206570 9.497053 10.622981 10.590022 40 H 5.914717 6.162601 7.507435 8.508114 8.336249 41 H 2.145051 1.081630 2.146793 3.402990 3.867636 42 H 3.906942 3.403540 2.146325 1.083169 2.163012 43 H 3.409396 3.869075 3.378796 2.163069 1.083478 44 H 2.741914 3.978427 4.911843 4.969183 4.043260 45 H 3.460844 4.470213 5.690325 6.118033 5.425788 46 H 3.332888 3.680855 4.777326 5.484258 5.256196 47 H 4.013232 4.746122 5.673318 5.998699 5.435539 48 H 2.670719 3.206790 3.962159 4.280333 3.887613 31 32 33 34 35 31 C 0.000000 32 H 6.439696 0.000000 33 H 2.994140 4.160183 0.000000 34 H 4.436804 4.953485 4.880224 0.000000 35 H 2.819191 7.125965 4.743216 3.510011 0.000000 36 H 7.837920 8.775244 8.548909 5.263513 5.209446 37 H 9.094962 8.332387 9.212352 5.639228 6.803721 38 H 10.992915 9.053034 10.826200 7.014248 8.929289 39 H 9.440517 7.360658 9.436202 5.011013 8.075568 40 H 7.136839 6.475927 7.537709 2.776032 5.623913 41 H 3.366597 5.175182 4.046143 3.164036 4.519891 42 H 3.386847 7.860930 4.625956 6.928935 6.058946 43 H 2.134957 7.940001 3.984957 6.558025 4.567116 44 H 2.809573 5.157867 2.720693 3.624626 2.575010 45 H 4.109138 4.588612 3.807079 2.528683 3.066165 46 H 4.263183 7.366427 6.150855 2.671228 3.060882 47 H 4.439909 8.572533 6.761859 3.919134 2.516915 48 H 3.085699 7.837969 5.633176 3.762810 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338270 0.000000 38 H 4.727967 2.459882 0.000000 39 H 6.287942 4.955339 4.299490 0.000000 40 H 4.743017 4.295662 4.955446 2.474556 0.000000 41 H 8.228329 8.801379 10.084824 7.368676 5.484466 42 H 11.092356 12.211603 13.888573 11.603063 9.530591 43 H 9.706775 11.113174 13.084335 11.548709 9.251448 44 H 5.990183 6.999471 8.950564 8.253533 6.082982 45 H 4.825279 5.436466 7.240362 6.608660 4.564098 46 H 5.823931 6.904087 8.479510 6.379225 4.038006 47 H 5.396311 7.008664 8.906337 7.545099 5.146599 48 H 6.716047 8.127194 9.938881 8.087046 5.699627 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950668 2.521023 0.000000 44 H 4.460167 5.965625 4.523701 0.000000 45 H 4.539100 7.172895 6.080169 1.773401 0.000000 46 H 3.519503 6.445578 6.091273 4.761632 4.401876 47 H 4.914045 6.919822 6.017100 4.919074 4.847762 48 H 3.562812 5.182918 4.587399 4.429119 4.751759 46 47 48 46 H 0.000000 47 H 1.776676 0.000000 48 H 1.773565 1.772005 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327619 0.0729505 0.0654681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5900188785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5475679347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000708 0.006223 0.002337 Rot= 1.000000 0.000092 0.000070 0.000108 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3080 1616. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3634 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714746 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 0.000002104 -0.000003375 0.000001496 2 9 -0.000004208 0.000003053 -0.000001003 3 9 0.000002162 0.000000007 -0.000000712 4 8 -0.000002665 0.000009248 -0.000004612 5 7 0.000001557 -0.000014896 0.000004358 6 7 -0.000000111 -0.000004403 -0.000002325 7 7 0.000004292 -0.000018780 -0.000012807 8 7 0.000011604 -0.000002174 -0.000000427 9 7 0.000005083 -0.000006538 0.000003963 10 6 -0.000001743 0.000014715 0.000010304 11 6 -0.000006426 0.000020557 0.000005463 12 6 0.000001166 0.000010891 -0.000005919 13 6 -0.000001767 -0.000005523 0.000009364 14 6 -0.000005848 -0.000000242 -0.000005877 15 6 -0.000003651 -0.000002846 -0.000005281 16 6 -0.000009272 0.000011381 -0.000000212 17 6 0.000000375 0.000000143 0.000003654 18 6 -0.000004515 -0.000000276 0.000001448 19 6 0.000000736 0.000000951 -0.000000518 20 6 -0.000004630 -0.000000988 -0.000002668 21 6 -0.000003892 0.000003675 0.000005796 22 6 -0.000009339 0.000002360 0.000008801 23 6 0.000000713 -0.000003666 0.000001151 24 6 0.000004502 -0.000001503 -0.000013111 25 6 0.000003612 -0.000003340 -0.000008320 26 6 0.000006231 0.000000317 -0.000003767 27 6 -0.000008665 0.000002768 0.000007320 28 6 0.000003600 0.000000455 -0.000002740 29 6 -0.000001873 0.000002386 0.000000828 30 6 -0.000004498 0.000001342 0.000003119 31 6 0.000013361 -0.000004884 0.000000431 32 1 -0.000000969 -0.000002524 0.000000107 33 1 0.000001049 -0.000000953 0.000003746 34 1 -0.000004186 0.000001842 -0.000010855 35 1 0.000003787 -0.000005072 0.000005065 36 1 -0.000000989 -0.000000360 0.000000365 37 1 0.000000866 -0.000002517 -0.000001426 38 1 -0.000001159 -0.000001397 -0.000000208 39 1 0.000001644 -0.000002187 -0.000002491 40 1 -0.000000229 -0.000000788 0.000001707 41 1 0.000000741 -0.000001862 -0.000000072 42 1 0.000000478 0.000001591 -0.000001123 43 1 -0.000000041 0.000001655 0.000000353 44 1 0.000007328 -0.000002266 0.000008786 45 1 0.000001198 0.000000017 -0.000002597 46 1 0.000001174 -0.000001758 0.000000593 47 1 0.000002825 0.000004270 -0.000000651 48 1 -0.000001511 0.000001493 0.000001504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020557 RMS 0.000005356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015724 RMS 0.000003724 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 22 23 24 25 26 27 28 29 30 21 31 32 33 DE= -3.94D-04 DEPred=-3.93D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 8.4090D-02 7.0057D-01 Trust test= 1.00D+00 RLast= 2.34D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00017 0.00083 0.00106 0.00276 0.00373 Eigenvalues --- 0.00558 0.00842 0.01098 0.01394 0.01515 Eigenvalues --- 0.01647 0.01758 0.01821 0.01961 0.02051 Eigenvalues --- 0.02105 0.02152 0.02162 0.02181 0.02184 Eigenvalues --- 0.02190 0.02214 0.02218 0.02231 0.02244 Eigenvalues --- 0.02254 0.02263 0.02282 0.02306 0.02328 Eigenvalues --- 0.02475 0.02585 0.03231 0.03923 0.04499 Eigenvalues --- 0.04652 0.04839 0.05069 0.05442 0.05591 Eigenvalues --- 0.05777 0.05980 0.06284 0.06406 0.06760 Eigenvalues --- 0.07511 0.07814 0.08227 0.08744 0.10749 Eigenvalues --- 0.13378 0.14299 0.14733 0.15367 0.15754 Eigenvalues --- 0.15942 0.15965 0.15991 0.16005 0.16010 Eigenvalues --- 0.16017 0.16023 0.16057 0.16181 0.17075 Eigenvalues --- 0.18576 0.20034 0.20403 0.20700 0.21422 Eigenvalues --- 0.21977 0.22674 0.22805 0.22999 0.23592 Eigenvalues --- 0.23915 0.24351 0.24763 0.24824 0.24903 Eigenvalues --- 0.25182 0.25685 0.25754 0.25934 0.27543 Eigenvalues --- 0.28453 0.29103 0.29303 0.30040 0.30976 Eigenvalues --- 0.32138 0.33159 0.33906 0.34484 0.34564 Eigenvalues --- 0.34631 0.34752 0.34933 0.35104 0.35437 Eigenvalues --- 0.35501 0.35509 0.35537 0.35596 0.35663 Eigenvalues --- 0.35886 0.35907 0.36162 0.36205 0.37603 Eigenvalues --- 0.37938 0.39441 0.39636 0.41547 0.42362 Eigenvalues --- 0.42726 0.43533 0.45262 0.45872 0.46228 Eigenvalues --- 0.46570 0.46867 0.47344 0.47818 0.48073 Eigenvalues --- 0.48276 0.48839 0.50610 0.51762 0.52240 Eigenvalues --- 0.52664 0.53492 0.53868 0.57720 0.58967 Eigenvalues --- 0.64057 0.66424 1.26638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 RFO step: Lambda=-6.84334541D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01810 0.00001 0.98189 Iteration 1 RMS(Cart)= 0.00014792 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 3.27890 0.00000 -0.00001 0.00003 0.00002 3.27892 R2 3.24822 0.00000 -0.00001 0.00000 -0.00001 3.24820 R3 2.56251 0.00000 0.00001 0.00000 0.00001 2.56252 R4 2.53650 0.00000 0.00000 0.00002 0.00002 2.53653 R5 2.64965 -0.00001 -0.00002 0.00000 -0.00002 2.64963 R6 1.83774 -0.00001 -0.00002 -0.00002 -0.00004 1.83770 R7 2.55478 0.00000 -0.00001 0.00002 0.00001 2.55479 R8 2.54330 0.00000 0.00001 0.00000 0.00001 2.54331 R9 2.73143 -0.00001 -0.00002 -0.00002 -0.00004 2.73140 R10 2.49397 0.00000 0.00001 -0.00001 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49327 0.00000 -0.00001 0.00001 0.00000 2.49327 R13 2.46039 0.00001 0.00002 0.00000 0.00002 2.46041 R14 2.60679 0.00001 0.00002 0.00001 0.00003 2.60681 R15 2.19098 0.00001 0.00001 0.00001 0.00001 2.19099 R16 2.04193 0.00000 0.00000 0.00000 -0.00001 2.04192 R17 2.04205 0.00000 -0.00001 -0.00001 -0.00002 2.04203 R18 2.93600 0.00000 0.00001 -0.00002 -0.00001 2.93599 R19 2.06138 -0.00001 -0.00002 -0.00002 -0.00004 2.06134 R20 2.06085 0.00000 -0.00001 -0.00001 -0.00001 2.06084 R21 2.95600 0.00000 0.00001 0.00002 0.00003 2.95602 R22 2.88413 0.00000 0.00001 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00001 -0.00001 0.00000 2.90149 R24 2.84633 0.00001 0.00002 0.00001 0.00003 2.84636 R25 2.06458 -0.00001 -0.00002 -0.00002 -0.00004 2.06455 R26 2.06322 0.00000 0.00001 0.00001 0.00001 2.06324 R27 2.06470 0.00000 -0.00001 -0.00001 -0.00002 2.06468 R28 2.06416 0.00000 0.00000 -0.00001 -0.00001 2.06415 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00001 0.00001 2.78695 R32 2.71371 0.00001 0.00002 0.00001 0.00003 2.71375 R33 2.64504 0.00001 0.00001 0.00000 0.00002 2.64506 R34 2.64417 0.00001 0.00001 0.00001 0.00003 2.64420 R35 2.61835 0.00000 0.00000 0.00001 0.00002 2.61837 R36 2.04968 0.00000 0.00000 -0.00001 -0.00001 2.04967 R37 2.64412 0.00001 0.00003 0.00001 0.00004 2.64416 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64303 0.00002 0.00003 0.00002 0.00005 2.64308 R40 2.61951 0.00000 0.00001 0.00000 0.00001 2.61952 R41 2.04848 0.00000 0.00001 0.00000 0.00001 2.04849 R42 2.04769 0.00000 -0.00001 -0.00001 -0.00001 2.04767 R43 2.63339 -0.00001 -0.00001 -0.00001 -0.00002 2.63337 R44 2.63564 0.00000 -0.00002 -0.00002 -0.00004 2.63560 R45 2.61834 0.00000 0.00001 -0.00001 0.00000 2.61834 R46 2.04399 0.00000 0.00000 0.00000 0.00001 2.04399 R47 2.61771 0.00000 0.00001 0.00001 0.00002 2.61773 R48 2.62742 0.00000 0.00001 0.00000 0.00001 2.62742 R49 2.04689 0.00000 0.00000 0.00000 0.00001 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61560 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56239 0.00000 0.00001 0.00000 0.00001 1.56240 A2 1.86626 -0.00001 -0.00002 0.00003 0.00001 1.86627 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10769 0.00000 0.00004 -0.00002 0.00002 2.10771 A5 2.26045 -0.00001 -0.00004 0.00001 -0.00003 2.26042 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78514 0.00000 0.00001 0.00000 0.00001 1.78515 A8 1.95875 0.00000 -0.00002 0.00000 -0.00001 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12210 0.00000 -0.00001 0.00000 -0.00001 2.12209 A11 2.15016 0.00000 0.00001 -0.00001 0.00001 2.15017 A12 1.92921 0.00000 -0.00001 0.00000 0.00000 1.92920 A13 2.14410 0.00000 -0.00001 0.00001 0.00000 2.14410 A14 2.20987 0.00000 0.00002 -0.00001 0.00000 2.20987 A15 1.95480 0.00000 0.00001 -0.00004 -0.00002 1.95478 A16 1.90522 0.00000 -0.00001 0.00001 0.00000 1.90522 A17 1.85635 0.00000 0.00001 -0.00004 -0.00003 1.85632 A18 1.92891 0.00001 0.00006 0.00000 0.00007 1.92898 A19 1.91800 0.00000 -0.00005 0.00008 0.00002 1.91803 A20 1.89847 0.00000 -0.00002 -0.00002 -0.00004 1.89843 A21 1.91618 0.00000 -0.00003 0.00001 -0.00002 1.91616 A22 1.92926 0.00000 0.00000 -0.00004 -0.00004 1.92923 A23 1.86732 -0.00001 -0.00006 -0.00002 -0.00008 1.86724 A24 1.91638 0.00000 0.00002 0.00003 0.00005 1.91643 A25 1.90701 0.00001 0.00003 -0.00001 0.00003 1.90704 A26 1.92703 0.00001 0.00003 0.00003 0.00006 1.92709 A27 1.94247 0.00000 0.00001 0.00000 0.00000 1.94247 A28 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88482 0.00000 0.00001 0.00001 0.00002 1.88484 A30 1.91542 0.00000 0.00002 0.00000 0.00002 1.91545 A31 1.90344 0.00000 0.00000 0.00000 -0.00001 1.90343 A32 1.88937 0.00000 -0.00003 -0.00001 -0.00004 1.88933 A33 1.92058 0.00000 0.00002 0.00003 0.00004 1.92062 A34 1.92759 0.00000 -0.00002 0.00000 -0.00002 1.92757 A35 1.92816 0.00000 -0.00002 -0.00001 -0.00003 1.92813 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89524 0.00000 0.00001 0.00000 0.00001 1.89525 A38 1.89180 0.00000 0.00000 -0.00001 -0.00001 1.89179 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00001 0.00001 2.14245 A41 2.15625 0.00000 0.00000 -0.00001 -0.00001 2.15624 A42 1.92612 0.00000 -0.00001 0.00001 0.00000 1.92612 A43 2.11165 0.00000 0.00000 0.00002 0.00002 2.11167 A44 2.24515 0.00000 0.00001 -0.00003 -0.00002 2.24513 A45 1.99299 0.00000 0.00001 0.00000 0.00001 1.99300 A46 2.08163 0.00000 0.00002 -0.00001 0.00001 2.08164 A47 2.20850 -0.00001 -0.00003 0.00002 -0.00001 2.20849 A48 2.11415 -0.00001 -0.00002 0.00002 0.00000 2.11415 A49 2.09035 0.00000 0.00001 -0.00002 -0.00001 2.09035 A50 2.07868 0.00000 0.00001 0.00000 0.00001 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00001 2.10674 A52 2.09898 0.00000 -0.00001 0.00000 -0.00001 2.09897 A53 2.07729 0.00000 0.00001 0.00000 0.00001 2.07730 A54 2.08903 0.00000 -0.00001 0.00000 -0.00001 2.08901 A55 2.10086 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09325 0.00000 0.00001 0.00000 0.00001 2.09326 A57 2.09227 0.00000 -0.00001 0.00001 0.00000 2.09228 A58 2.09473 0.00000 0.00000 -0.00001 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0.00001 0.00002 2.11999 A78 2.08116 0.00000 -0.00001 0.00000 -0.00001 2.08116 A79 2.11964 0.00000 0.00000 0.00001 0.00001 2.11964 A80 2.08238 0.00000 0.00001 0.00000 0.00000 2.08238 A81 2.08474 0.00000 0.00000 0.00001 0.00001 2.08475 A82 2.05103 -0.00001 -0.00001 -0.00002 -0.00003 2.05100 A83 2.14737 0.00000 0.00001 0.00001 0.00002 2.14740 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14024 A85 3.14355 0.00000 0.00003 0.00001 0.00005 3.14359 D1 -0.00053 0.00000 0.00003 -0.00001 0.00002 -0.00051 D2 3.12897 0.00000 -0.00004 0.00002 -0.00001 3.12896 D3 0.00837 0.00000 -0.00002 0.00001 -0.00001 0.00836 D4 -3.11072 0.00000 -0.00001 -0.00001 -0.00001 -3.11073 D5 1.21906 0.00000 0.00013 -0.00007 0.00006 1.21911 D6 -0.89771 0.00000 0.00012 -0.00009 0.00004 -0.89768 D7 -2.99660 0.00000 0.00012 -0.00009 0.00004 -2.99657 D8 0.00644 0.00000 -0.00003 0.00004 0.00001 0.00645 D9 3.08279 0.00000 0.00003 -0.00011 -0.00008 3.08271 D10 -0.00820 0.00001 0.00012 0.00000 0.00012 -0.00809 D11 3.13786 0.00000 0.00002 -0.00004 -0.00003 3.13783 D12 -3.07711 0.00001 0.00005 0.00016 0.00021 -3.07690 D13 0.06895 0.00000 -0.00005 0.00012 0.00007 0.06902 D14 -1.60394 0.00000 0.00014 -0.00015 -0.00001 -1.60394 D15 2.53728 0.00000 0.00006 -0.00013 -0.00007 2.53721 D16 0.49175 0.00000 0.00009 -0.00010 -0.00001 0.49174 D17 1.45795 0.00000 0.00022 -0.00033 -0.00011 1.45784 D18 -0.68401 0.00000 0.00014 -0.00032 -0.00018 -0.68419 D19 -2.72955 0.00000 0.00017 -0.00028 -0.00012 -2.72966 D20 -0.00285 -0.00001 -0.00007 -0.00007 -0.00014 -0.00298 D21 3.13181 0.00000 0.00004 -0.00002 0.00002 3.13184 D22 -0.00184 0.00001 0.00014 0.00007 0.00020 -0.00164 D23 -3.13638 0.00000 0.00003 0.00001 0.00004 -3.13634 D24 0.00593 -0.00001 -0.00015 -0.00003 -0.00018 0.00575 D25 -3.14034 0.00000 -0.00004 0.00001 -0.00003 -3.14037 D26 -0.00748 0.00000 -0.00003 0.00000 -0.00003 -0.00752 D27 -3.13688 0.00000 0.00003 -0.00003 0.00000 -3.13687 D28 0.01435 0.00000 0.00002 0.00001 0.00003 0.01437 D29 -3.13856 0.00000 0.00005 0.00001 0.00006 -3.13850 D30 0.92955 0.00000 0.00014 -0.00019 -0.00005 0.92950 D31 3.05404 0.00000 0.00013 -0.00021 -0.00008 3.05396 D32 -1.11328 0.00001 0.00020 -0.00017 0.00004 -1.11324 D33 3.05801 0.00000 0.00017 -0.00020 -0.00002 3.05799 D34 -1.10068 0.00000 0.00017 -0.00022 -0.00005 -1.10073 D35 1.01519 0.00001 0.00024 -0.00017 0.00007 1.01525 D36 -1.12976 0.00000 0.00015 -0.00017 -0.00001 -1.12978 D37 0.99473 0.00000 0.00015 -0.00019 -0.00004 0.99468 D38 3.11059 0.00001 0.00022 -0.00014 0.00007 3.11067 D39 -1.03092 0.00000 0.00004 0.00002 0.00005 -1.03086 D40 1.10085 0.00001 0.00007 0.00002 0.00009 1.10094 D41 -3.11965 0.00000 0.00003 0.00002 0.00005 -3.11960 D42 3.13562 0.00000 0.00005 0.00002 0.00007 3.13569 D43 -1.01579 0.00001 0.00008 0.00002 0.00010 -1.01569 D44 1.04689 0.00000 0.00005 0.00002 0.00006 1.04695 D45 1.03183 -0.00001 -0.00002 -0.00001 -0.00003 1.03180 D46 -3.11958 0.00000 0.00001 -0.00001 0.00000 -3.11958 D47 -1.05690 -0.00001 -0.00003 -0.00001 -0.00004 -1.05693 D48 -0.03450 0.00000 0.00002 -0.00010 -0.00008 -0.03458 D49 -3.14059 0.00000 0.00000 -0.00003 -0.00004 -3.14062 D50 2.03898 0.00000 -0.00003 -0.00010 -0.00013 2.03885 D51 -1.06711 0.00000 -0.00005 -0.00003 -0.00008 -1.06719 D52 -2.13482 0.00000 0.00004 -0.00006 -0.00002 -2.13484 D53 1.04228 0.00000 0.00002 0.00001 0.00003 1.04231 D54 1.00273 0.00000 0.00006 0.00014 0.00020 1.00293 D55 3.10056 0.00000 0.00006 0.00016 0.00022 3.10078 D56 -1.08983 0.00000 0.00004 0.00014 0.00018 -1.08965 D57 -1.13582 0.00000 0.00005 0.00014 0.00018 -1.13564 D58 0.96201 0.00000 0.00005 0.00015 0.00020 0.96221 D59 3.05480 0.00000 0.00003 0.00013 0.00016 3.05496 D60 3.08037 0.00000 0.00007 0.00015 0.00022 3.08059 D61 -1.10499 0.00000 0.00008 0.00016 0.00024 -1.10475 D62 0.98780 0.00000 0.00006 0.00014 0.00020 0.98800 D63 2.36414 0.00000 0.00016 -0.00023 -0.00007 2.36407 D64 -0.79073 0.00000 0.00008 -0.00020 -0.00011 -0.79084 D65 -1.77144 0.00000 0.00018 -0.00023 -0.00005 -1.77149 D66 1.35687 0.00000 0.00010 -0.00020 -0.00009 1.35678 D67 0.30425 0.00000 0.00016 -0.00024 -0.00007 0.30417 D68 -2.85063 0.00000 0.00009 -0.00020 -0.00011 -2.85074 D69 -0.01445 0.00000 0.00000 -0.00001 -0.00001 -0.01446 D70 3.13943 0.00000 -0.00003 -0.00001 -0.00004 3.13939 D71 3.10244 0.00000 -0.00001 0.00001 0.00000 3.10244 D72 -0.02687 0.00000 -0.00005 0.00001 -0.00004 -0.02690 D73 2.83055 0.00000 -0.00021 0.00009 -0.00011 2.83043 D74 -0.31014 0.00000 -0.00017 0.00011 -0.00007 -0.31020 D75 -0.32389 0.00000 -0.00017 0.00009 -0.00008 -0.32397 D76 2.81861 0.00000 -0.00014 0.00010 -0.00003 2.81858 D77 3.12985 0.00000 0.00004 0.00002 0.00006 3.12991 D78 -0.03204 0.00000 0.00005 0.00003 0.00009 -0.03196 D79 -0.01264 0.00000 0.00000 0.00001 0.00001 -0.01263 D80 3.10865 0.00000 0.00002 0.00002 0.00004 3.10869 D81 -3.13344 0.00000 -0.00005 -0.00003 -0.00007 -3.13352 D82 0.00281 0.00000 -0.00003 0.00000 -0.00003 0.00278 D83 0.00904 0.00000 -0.00001 -0.00001 -0.00003 0.00901 D84 -3.13789 0.00000 0.00001 0.00001 0.00002 -3.13788 D85 0.00726 0.00000 0.00001 0.00000 0.00002 0.00728 D86 3.13877 0.00000 0.00001 0.00000 0.00001 3.13878 D87 -3.11427 0.00000 0.00000 -0.00001 -0.00001 -3.11429 D88 0.01723 0.00000 -0.00001 -0.00001 -0.00002 0.01721 D89 3.13987 0.00000 -0.00003 -0.00002 -0.00004 3.13983 D90 0.00182 0.00000 -0.00002 -0.00001 -0.00003 0.00180 D91 0.00833 0.00000 -0.00002 -0.00002 -0.00004 0.00829 D92 -3.12972 0.00000 -0.00001 -0.00001 -0.00002 -3.12975 D93 3.13977 0.00000 0.00002 0.00001 0.00003 3.13980 D94 0.00053 0.00000 0.00002 0.00000 0.00002 0.00055 D95 -0.00537 0.00000 0.00000 0.00001 0.00001 -0.00536 D96 3.13858 0.00000 0.00000 -0.00001 0.00000 3.13858 D97 -0.00014 0.00000 0.00001 0.00001 0.00002 -0.00012 D98 -3.13636 0.00000 -0.00001 -0.00002 -0.00003 -3.13639 D99 3.13909 0.00000 0.00001 0.00002 0.00003 3.13912 D100 0.00287 0.00000 -0.00001 -0.00001 -0.00002 0.00286 D101 -3.10715 0.00000 -0.00001 0.00005 0.00004 -3.10711 D102 0.02514 0.00000 0.00001 0.00004 0.00006 0.02520 D103 0.00084 0.00000 0.00001 -0.00002 0.00000 0.00083 D104 3.13313 0.00000 0.00004 -0.00002 0.00001 3.13314 D105 -0.02555 0.00000 0.00001 -0.00003 -0.00002 -0.02557 D106 3.10526 0.00000 0.00003 -0.00003 0.00000 3.10526 D107 -3.13266 0.00000 -0.00001 0.00004 0.00002 -3.13264 D108 -0.00185 0.00000 0.00001 0.00004 0.00005 -0.00181 D109 3.14049 0.00000 -0.00001 -0.00001 -0.00002 3.14047 D110 0.00075 0.00000 -0.00002 -0.00001 -0.00003 0.00072 D111 0.00827 0.00000 -0.00003 0.00000 -0.00003 0.00824 D112 -3.13146 0.00000 -0.00004 -0.00001 -0.00005 -3.13151 D113 -3.14110 0.00000 -0.00001 0.00002 0.00001 -3.14109 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00137 0.00000 0.00000 0.00002 0.00003 -0.00134 D116 3.13886 0.00000 0.00001 0.00000 0.00001 3.13887 D117 0.00037 0.00000 0.00001 0.00000 0.00002 0.00039 D118 3.14130 0.00000 0.00001 -0.00002 -0.00001 3.14128 D119 -3.13984 0.00000 0.00000 0.00002 0.00003 -3.13981 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 -0.00003 -0.00003 3.13223 D122 0.00126 0.00000 -0.00002 -0.00003 -0.00005 0.00121 D123 -0.00868 0.00000 0.00001 -0.00001 0.00000 -0.00868 D124 -3.13968 0.00000 -0.00001 -0.00001 -0.00002 -3.13970 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000684 0.000006 NO RMS Displacement 0.000148 0.000004 NO Predicted change in Energy=-1.031439D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989263 7.925773 6.668448 2 9 0 -2.028403 10.802156 2.836972 3 9 0 2.391255 9.503776 -0.018247 4 8 0 1.075276 8.397996 4.446962 5 7 0 1.119765 11.156100 5.091880 6 7 0 2.129172 10.893439 5.952019 7 7 0 2.734065 12.506933 4.485940 8 7 0 -0.506272 7.357837 6.483806 9 7 0 3.781203 4.284420 11.991874 10 6 0 3.068617 11.728031 5.548732 11 6 0 1.501991 12.112956 4.226047 12 6 0 -0.107103 10.393245 5.136704 13 6 0 -0.065977 9.168233 4.181969 14 6 0 -1.361359 8.310525 4.364268 15 6 0 -1.360157 7.092928 3.428895 16 6 0 -1.492507 7.854055 5.793661 17 6 0 -2.205964 7.240151 8.036257 18 6 0 -0.887133 7.011774 7.763693 19 6 0 2.994082 4.749259 11.278693 20 6 0 0.112616 6.436747 8.682853 21 6 0 -0.104785 6.412663 10.065363 22 6 0 0.834370 5.857802 10.919734 23 6 0 2.017001 5.323360 10.396668 24 6 0 2.249889 5.351628 9.017826 25 6 0 1.301773 5.905290 8.171622 26 6 0 0.050605 9.656727 2.740748 27 6 0 1.176491 9.341609 1.982472 28 6 0 1.295358 9.822200 0.688371 29 6 0 0.326978 10.619234 0.100262 30 6 0 -0.801837 10.940483 0.845725 31 6 0 -0.918584 10.458196 2.137832 32 1 0 4.028211 11.781496 6.042579 33 1 0 0.858371 12.484721 3.441679 34 1 0 0.938954 7.978737 5.313757 35 1 0 -2.220534 8.942118 4.126595 36 1 0 -2.753830 7.027383 8.941945 37 1 0 -1.005980 6.846842 10.484621 38 1 0 0.661586 5.844395 11.989750 39 1 0 3.168313 4.939320 8.615854 40 1 0 1.476507 5.924620 7.102395 41 1 0 1.956789 8.729021 2.413520 42 1 0 0.456178 10.978378 -0.913437 43 1 0 -1.591234 11.560298 0.437548 44 1 0 -0.944029 11.046098 4.885284 45 1 0 -0.221998 10.056606 6.167610 46 1 0 -0.473610 6.482183 3.610804 47 1 0 -2.250227 6.481920 3.596746 48 1 0 -1.353994 7.413343 2.384662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886414 0.000000 3 F 8.726510 5.419544 0.000000 4 O 4.656014 4.243216 4.784626 0.000000 5 N 5.459368 3.888554 5.519082 2.832850 0.000000 6 N 5.959756 5.195891 6.135465 3.098892 1.351936 7 N 7.648978 5.320382 5.424406 4.431305 2.190406 8 N 2.553800 5.242101 7.434878 2.780639 4.359846 9 N 9.350804 12.650875 13.168775 9.009397 10.095205 10 C 7.239395 5.847264 6.033025 4.034407 2.081788 11 C 6.608267 4.013902 5.060894 3.745907 1.345859 12 C 4.091639 3.024462 5.797109 2.419666 1.445393 13 C 4.033843 2.886146 4.877745 1.402121 2.487074 14 C 2.847342 2.997633 5.891723 2.439606 3.844827 15 C 3.720527 3.815141 5.636317 2.944655 5.042311 16 C 1.735130 4.209572 7.182163 2.950081 4.268485 17 C 1.718876 6.304916 9.546385 4.999017 5.921527 18 C 2.540454 6.319974 8.804346 4.095529 5.323689 19 C 8.194207 11.538006 12.271499 7.979201 9.101502 20 C 3.987065 7.603623 9.503053 4.766129 6.015125 21 C 4.706246 8.672808 10.838099 6.074580 6.981064 22 C 6.080305 9.898139 11.634279 6.957542 7.881453 23 C 6.762756 10.175044 11.228821 6.763079 7.935154 24 C 6.292417 9.285203 9.945398 5.617194 7.098037 25 C 4.975427 7.970436 9.011661 4.487535 6.090069 26 C 5.259641 2.375614 3.621339 2.354893 2.986477 27 C 6.427789 3.624185 2.346238 2.640901 3.600557 28 C 7.597087 4.077277 1.342272 4.025395 4.604456 29 C 7.835384 3.615364 2.349369 4.938385 5.082616 30 C 6.912121 2.342790 3.606440 4.791315 4.665713 31 C 5.588145 1.356025 4.063820 3.681302 3.656274 32 H 8.031392 6.922254 6.678416 4.765909 3.123140 33 H 6.782355 3.395609 4.817350 4.214139 2.134649 34 H 4.155585 4.786582 5.732817 0.972468 3.190229 35 H 2.843399 2.271516 6.226056 3.355751 4.122024 36 H 2.455875 7.214281 10.624946 6.061807 6.846462 37 H 4.434036 8.670432 11.353886 6.571988 7.222890 38 H 6.780641 10.751223 12.671812 7.974062 8.718070 39 H 7.115268 9.735203 9.797234 5.807142 7.433929 40 H 4.912843 7.366722 8.021887 3.651014 5.615855 41 H 6.573663 4.512090 2.588918 2.240877 3.710112 42 H 8.869861 4.502196 2.592362 5.981265 6.044482 43 H 7.347678 2.554043 4.505247 5.760715 5.401453 44 H 4.135104 2.330441 6.127601 3.358893 2.077023 45 H 3.528321 3.861618 6.737919 2.719290 2.041178 46 H 4.214458 4.656004 5.523358 2.601643 5.155379 47 H 3.473649 4.392141 6.613861 3.931054 5.953170 48 H 4.613839 3.484748 4.916379 3.335262 5.239919 6 7 8 9 10 6 N 0.000000 7 N 2.262442 0.000000 8 N 4.441716 6.403471 0.000000 9 N 9.104295 11.182364 7.626739 0.000000 10 C 1.319750 1.359463 5.723005 9.870623 0.000000 11 C 2.204440 1.319382 5.633982 11.260055 2.086139 12 C 2.432254 3.600473 3.344806 9.971461 3.469383 13 C 3.305766 4.368015 2.961393 9.982336 4.271567 14 C 4.623441 5.864908 2.476132 10.041705 5.719002 15 C 5.743296 6.869603 3.183045 10.375254 6.752179 16 C 4.730697 6.420539 1.301995 8.886627 5.989285 17 C 6.040196 8.046591 2.304975 7.760762 7.358672 18 C 5.239044 7.352109 1.379466 6.863624 6.541948 19 C 8.177560 10.314582 6.484450 1.159423 9.030021 20 C 5.602326 7.831554 2.463176 5.388938 6.823367 21 C 6.479778 8.736656 3.725869 4.831332 7.663131 22 C 7.191130 9.445289 4.870819 3.508395 8.264328 23 C 7.126940 9.330306 5.080993 2.595474 8.101123 24 C 6.334463 8.483561 4.247653 3.511241 7.305029 25 C 5.522034 7.695284 2.868386 4.834162 6.626130 26 C 4.020219 4.286062 4.427809 11.329712 4.613401 27 C 4.367273 4.325814 5.198946 11.512941 4.689707 28 C 5.435880 4.868183 6.550269 12.830262 5.513597 29 C 6.129123 5.347116 7.216692 13.909420 6.199342 30 C 5.887891 5.311076 6.686604 13.767500 6.141573 31 C 4.901661 4.801331 5.354411 12.542155 5.398564 32 H 2.098379 2.150394 6.350194 9.573989 1.080539 33 H 3.232479 2.146906 6.115695 12.202201 3.146019 34 H 3.212396 4.940877 1.960410 8.143930 4.318320 35 H 5.104876 6.114334 3.317391 10.935154 6.144827 36 H 6.908673 8.944185 3.347113 7.715735 8.216500 37 H 6.837295 9.055867 4.064153 5.635152 8.049307 38 H 8.006301 10.246548 5.828363 3.487913 9.049734 39 H 6.605102 8.632122 4.888499 3.493141 7.450086 40 H 5.141839 7.194035 2.523524 5.648794 6.215164 41 H 4.151553 4.378550 4.951166 10.715775 4.478814 42 H 7.066867 6.056279 8.291793 14.913481 7.010452 43 H 6.685470 5.999484 7.442786 14.673239 6.918565 44 H 3.256653 3.977674 4.043535 10.888146 4.123896 45 H 2.504949 4.191709 2.732059 9.125009 3.742301 46 H 5.631602 6.881327 3.003661 9.652768 6.619808 47 H 6.647402 7.869855 3.484785 10.568128 7.721531 48 H 6.080259 6.860923 4.186251 11.333972 6.941712 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336444 1.553662 0.000000 14 C 4.761970 2.550988 1.564260 0.000000 15 C 5.833354 3.921588 2.559084 1.535404 0.000000 16 C 5.437157 2.966214 2.521825 1.506231 2.487760 17 C 7.211855 4.770181 4.811712 3.916958 4.686667 18 C 6.651685 4.352455 4.260676 3.669842 4.361286 19 C 10.304862 8.899211 8.902515 8.914132 9.277473 20 C 7.349342 5.317643 5.267909 4.932933 5.495791 21 C 8.317011 6.335355 6.496845 6.138676 6.788330 22 C 9.185756 7.409457 7.560890 7.335613 7.902794 23 C 9.189147 7.608074 7.598969 7.531688 7.942697 24 C 8.320820 6.785015 6.581430 6.591797 6.877551 25 C 7.358177 5.597982 5.332435 5.231956 5.566849 26 C 3.216473 2.511561 1.526217 2.538054 3.006137 27 C 3.580495 3.564088 2.532108 3.629981 3.685551 28 C 4.219647 4.699006 3.806066 4.780745 4.691605 29 C 4.542462 5.060162 4.349730 5.134428 5.134301 30 C 4.255455 4.381167 3.848751 4.428305 4.667780 31 C 3.599730 3.107403 2.563092 3.124989 3.631371 32 H 3.129128 4.455184 5.201287 6.626600 7.605821 33 H 1.080597 2.859986 3.521582 4.816875 5.830391 34 H 4.311832 2.637316 1.925027 2.510588 3.102139 35 H 4.890940 2.755481 2.167097 1.092511 2.155583 36 H 8.137245 5.728355 5.870703 4.953843 5.686857 37 H 8.555210 6.479596 6.782026 6.302966 7.068894 38 H 10.013801 8.261184 8.516965 8.265718 8.884510 39 H 8.573686 7.251078 6.928468 7.068163 7.214541 40 H 6.824187 5.132288 4.629165 4.609053 4.786043 41 H 3.865632 3.800661 2.722481 3.871777 3.835351 42 H 5.366124 6.104414 5.432535 6.186683 6.103412 43 H 4.922012 5.064260 4.697774 5.102254 5.381352 44 H 2.748780 1.090813 2.189064 2.815845 4.233413 45 H 3.312156 1.090548 2.180899 2.756626 4.192774 46 H 5.998928 4.214156 2.776195 2.167635 1.091818 47 H 6.795861 4.718360 3.511369 2.173240 1.092580 48 H 5.799458 4.243618 2.822931 2.173437 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.432105 0.000000 18 C 2.226419 1.365930 0.000000 19 C 7.736589 6.615015 5.704211 0.000000 20 C 3.596194 2.537590 1.474791 4.229520 0.000000 21 C 4.717077 3.035945 2.503734 3.720492 1.399706 22 C 5.972939 4.412365 3.775688 2.453991 2.420690 23 C 6.317336 5.203755 4.268172 1.436052 2.793470 24 C 5.537410 4.938080 3.764285 2.455237 2.420253 25 C 4.154561 3.755582 2.486367 3.722124 1.399249 26 C 3.866665 6.242944 5.753704 10.278317 6.758752 27 C 4.884826 7.246063 6.565759 10.526777 7.380051 28 C 6.140829 8.539184 7.919719 11.864878 8.761959 29 C 6.585707 8.989661 8.556635 12.904548 9.549870 30 C 5.872405 8.207788 7.956150 12.711691 9.085177 31 C 4.525045 6.841387 6.597661 11.465438 7.750660 32 H 6.779755 7.966398 7.062087 8.828288 7.132269 33 H 5.701011 7.616155 7.188862 11.216837 8.037664 34 H 2.481503 4.224692 3.204964 7.087563 3.796232 35 H 2.119673 4.264077 4.328125 9.794120 5.699119 36 H 3.490847 1.079675 2.207505 6.609745 2.938111 37 H 4.822477 2.754840 2.728511 4.585946 2.160046 38 H 6.860785 5.079478 4.649824 2.673099 3.404088 39 H 6.179295 5.874744 4.633345 2.675292 3.403536 40 H 3.774990 4.020363 2.684402 4.596299 2.149493 41 H 4.908010 7.152651 6.297712 9.772706 6.925318 42 H 7.651401 10.057751 9.634885 13.924472 10.622299 43 H 6.514134 8.762530 8.652008 13.599478 9.855909 44 H 3.363795 5.099641 4.956233 9.799723 6.064994 45 H 2.570071 3.919232 3.501555 8.039544 4.420610 46 H 2.772193 4.812505 4.206895 8.592115 5.106018 47 H 2.698765 4.504013 4.416132 9.461353 5.608347 48 H 3.440158 5.718074 5.414166 10.252166 6.540023 21 22 23 24 25 21 C 0.000000 22 C 1.385581 0.000000 23 C 2.407970 1.399228 0.000000 24 C 2.787045 2.424284 1.398657 0.000000 25 C 2.412900 2.787981 2.408532 1.386192 0.000000 26 C 8.012371 9.052178 9.014316 7.922906 6.718117 27 C 8.692152 9.598364 9.362237 8.158942 7.080223 28 C 10.075382 10.982247 10.724335 9.501419 8.446376 29 C 10.825197 11.831722 11.701215 10.534145 9.397783 30 C 10.295084 11.401600 11.433217 10.360095 9.134939 31 C 8.937245 10.067685 10.158375 9.135129 7.878170 32 H 7.879645 8.311282 8.044288 7.304637 6.818803 33 H 9.037187 9.991894 10.049846 9.160281 8.115287 34 H 5.110748 5.994688 5.835169 4.726561 3.549396 35 H 6.792901 8.061773 8.388440 7.536607 6.163701 36 H 2.942344 4.260840 5.270744 5.277416 4.277897 37 H 1.084638 2.134107 3.386318 3.871412 3.400324 38 H 2.147910 1.083960 2.155582 3.405562 3.871905 39 H 3.871044 3.405694 2.155065 1.084012 2.148118 40 H 3.393796 3.871547 3.392032 2.143669 1.083583 41 H 8.256289 9.047618 8.679448 7.423581 6.446568 42 H 11.903549 12.899118 12.741031 11.554553 10.439806 43 H 11.018281 12.176956 12.292390 11.266010 10.008222 44 H 7.000448 8.154490 8.478961 7.726966 6.501657 45 H 5.337091 6.428729 6.730651 6.030819 4.855035 46 H 6.465462 7.451250 7.320790 6.158855 4.928068 47 H 6.815477 7.970597 8.111131 7.135595 5.820541 48 H 7.845703 8.947407 8.940016 7.825440 6.543411 26 27 28 29 30 26 C 0.000000 27 C 1.393521 0.000000 28 C 2.406043 1.385567 0.000000 29 C 2.823998 2.428315 1.385242 0.000000 30 C 2.442498 2.786104 2.381920 1.390373 0.000000 31 C 1.394700 2.379126 2.721574 2.393543 1.384114 32 H 5.589104 5.528998 6.322568 7.096556 7.144505 33 H 3.023465 3.479890 3.854956 3.863611 3.446728 34 H 3.197685 3.607118 4.991951 5.875991 5.636098 35 H 2.754870 4.036909 4.995741 5.051127 4.095152 36 H 7.296105 8.320897 9.608767 10.028366 9.201707 37 H 8.305383 9.125435 10.493589 11.128459 10.474153 38 H 10.022535 10.613258 11.997740 12.816824 12.341030 39 H 8.154196 8.206659 9.497130 10.623084 10.590135 40 H 5.914879 6.162746 7.507573 8.508272 8.336406 41 H 2.145053 1.081633 2.146781 3.402991 3.867630 42 H 3.906957 3.403550 2.146336 1.083173 2.163027 43 H 3.409391 3.869066 3.378803 2.163076 1.083479 44 H 2.742022 3.978467 4.911910 4.969316 4.043440 45 H 3.460867 4.470164 5.690288 6.118058 5.425856 46 H 3.333096 3.681116 4.777612 5.484527 5.256409 47 H 4.013223 4.746167 5.673384 5.998729 5.435507 48 H 2.670668 3.206762 3.962204 4.280407 3.887663 31 32 33 34 35 31 C 0.000000 32 H 6.439639 0.000000 33 H 2.994059 4.160179 0.000000 34 H 4.436740 4.953349 4.880068 0.000000 35 H 2.819352 7.125999 4.743290 3.509960 0.000000 36 H 7.838020 8.775192 8.548887 5.263599 5.209434 37 H 9.094965 8.332203 9.212194 5.639307 6.803661 38 H 10.992925 9.052744 10.825995 7.014359 8.929261 39 H 9.440630 7.360471 9.436154 5.011182 8.075612 40 H 7.136993 6.475909 7.537763 2.776254 5.623948 41 H 3.366574 5.174790 4.045851 3.163904 4.519962 42 H 3.386857 7.860698 4.625782 6.928843 6.059130 43 H 2.134960 7.939991 3.984962 6.557961 4.567270 44 H 2.809763 5.157839 2.720713 3.624627 2.575229 45 H 4.109212 4.588589 3.807051 2.528719 3.066263 46 H 4.263371 7.366318 6.150873 2.671153 3.060893 47 H 4.439873 8.572420 6.761734 3.919115 2.516783 48 H 3.085715 7.837681 5.633003 3.762563 2.474344 36 37 38 39 40 36 H 0.000000 37 H 2.338253 0.000000 38 H 4.727965 2.459897 0.000000 39 H 6.287934 4.955365 4.299536 0.000000 40 H 4.742972 4.295659 4.955479 2.474587 0.000000 41 H 8.228355 8.801322 10.084781 7.368757 5.484605 42 H 11.092478 12.211601 13.888564 11.603158 9.530745 43 H 9.706890 11.113184 13.084347 11.548824 9.251600 44 H 5.990154 6.999297 8.950372 8.253559 6.083101 45 H 4.825277 5.436340 7.240218 6.608685 4.564215 46 H 5.823892 6.904039 8.479516 6.379229 4.037951 47 H 5.396508 7.008862 8.906605 7.545306 5.146719 48 H 6.716134 8.127199 9.938907 8.087015 5.699565 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950663 2.521048 0.000000 44 H 4.460180 5.965763 4.523896 0.000000 45 H 4.539029 7.172922 6.080256 1.773354 0.000000 46 H 3.519746 6.445854 6.091461 4.761819 4.401940 47 H 4.914110 6.919864 6.017037 4.919167 4.847829 48 H 3.562742 5.183016 4.587458 4.429231 4.751732 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773573 1.771985 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327653 0.0729513 0.0654673 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5895497548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5470984740 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000201 0.000009 0.000000 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2409 71. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2807 2688. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714746 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 0.000003286 -0.000000727 -0.000003503 2 9 0.000000587 -0.000001278 0.000002669 3 9 -0.000006674 0.000002643 0.000004111 4 8 0.000007022 0.000007186 -0.000006641 5 7 0.000013547 0.000000789 0.000002791 6 7 -0.000008355 0.000004662 -0.000000246 7 7 -0.000004378 0.000003388 0.000008670 8 7 -0.000000737 0.000002239 0.000003716 9 7 -0.000005325 0.000001645 -0.000006296 10 6 0.000002852 -0.000003334 -0.000008919 11 6 0.000008558 -0.000001553 0.000001331 12 6 0.000002302 0.000004285 0.000002615 13 6 -0.000001916 -0.000016202 0.000004275 14 6 0.000002855 0.000001476 0.000003457 15 6 0.000002437 -0.000000692 -0.000001579 16 6 -0.000000025 0.000001664 0.000000966 17 6 0.000005018 -0.000001238 0.000003728 18 6 -0.000001050 0.000000411 -0.000004646 19 6 0.000000562 -0.000003973 0.000001468 20 6 0.000003885 -0.000002728 -0.000000844 21 6 0.000003962 -0.000003968 -0.000000787 22 6 0.000000724 -0.000001086 -0.000007475 23 6 -0.000000898 0.000000047 -0.000004368 24 6 -0.000000937 -0.000000881 0.000003808 25 6 -0.000003279 0.000001510 0.000005707 26 6 -0.000002084 0.000002391 0.000005309 27 6 0.000005250 -0.000003440 -0.000001775 28 6 0.000003033 0.000000970 -0.000008251 29 6 0.000002409 -0.000000228 0.000003928 30 6 0.000002676 0.000001778 0.000000012 31 6 -0.000007849 0.000005577 -0.000004848 32 1 0.000000847 -0.000001263 0.000000811 33 1 -0.000002724 0.000001308 -0.000001153 34 1 -0.000003903 -0.000005833 0.000007247 35 1 -0.000004697 0.000005649 -0.000001939 36 1 -0.000002005 0.000000575 -0.000001407 37 1 -0.000001163 0.000000226 0.000001213 38 1 -0.000000062 -0.000001309 0.000000198 39 1 -0.000001457 -0.000001033 -0.000001259 40 1 0.000001649 -0.000002065 -0.000002554 41 1 -0.000001255 0.000000925 0.000000211 42 1 -0.000000733 0.000000759 0.000001479 43 1 0.000000693 0.000000920 0.000000736 44 1 -0.000005414 0.000003430 -0.000001019 45 1 -0.000001259 -0.000006856 0.000000530 46 1 -0.000002362 0.000003663 0.000000277 47 1 -0.000003143 -0.000001658 0.000001201 48 1 -0.000000469 0.000001230 -0.000002961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016202 RMS 0.000003890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009629 RMS 0.000002477 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 DE= -4.58D-09 DEPred=-1.03D-08 R= 4.44D-01 Trust test= 4.44D-01 RLast= 9.40D-04 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00042 0.00159 0.00300 0.00373 0.00563 Eigenvalues --- 0.00840 0.01003 0.01181 0.01429 0.01553 Eigenvalues --- 0.01666 0.01812 0.01936 0.01974 0.02058 Eigenvalues --- 0.02104 0.02142 0.02153 0.02176 0.02183 Eigenvalues --- 0.02200 0.02214 0.02219 0.02230 0.02244 Eigenvalues --- 0.02256 0.02263 0.02289 0.02305 0.02327 Eigenvalues --- 0.02474 0.02634 0.03206 0.03897 0.04039 Eigenvalues --- 0.04585 0.04759 0.04967 0.05306 0.05460 Eigenvalues --- 0.05637 0.05911 0.06047 0.06400 0.07197 Eigenvalues --- 0.07612 0.08104 0.08116 0.09749 0.11007 Eigenvalues --- 0.13185 0.13842 0.14860 0.15636 0.15716 Eigenvalues --- 0.15940 0.15971 0.15990 0.15997 0.16010 Eigenvalues --- 0.16015 0.16017 0.16067 0.16201 0.17261 Eigenvalues --- 0.18322 0.18742 0.20608 0.21184 0.21350 Eigenvalues --- 0.21998 0.22507 0.22767 0.23023 0.23515 Eigenvalues --- 0.23840 0.24278 0.24593 0.24812 0.25037 Eigenvalues --- 0.25198 0.25711 0.25776 0.25935 0.27654 Eigenvalues --- 0.28509 0.29355 0.29480 0.30141 0.31163 Eigenvalues --- 0.32766 0.33136 0.33976 0.34123 0.34514 Eigenvalues --- 0.34610 0.34729 0.35006 0.35299 0.35450 Eigenvalues --- 0.35482 0.35511 0.35575 0.35594 0.35653 Eigenvalues --- 0.35895 0.36071 0.36224 0.36561 0.37074 Eigenvalues --- 0.37751 0.39467 0.40298 0.41678 0.42454 Eigenvalues --- 0.43009 0.43360 0.45309 0.45716 0.46251 Eigenvalues --- 0.46446 0.46837 0.47506 0.47747 0.47931 Eigenvalues --- 0.48310 0.49623 0.50615 0.51985 0.52476 Eigenvalues --- 0.52839 0.53689 0.54817 0.58466 0.59020 Eigenvalues --- 0.63876 0.67110 1.26570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 RFO step: Lambda=-3.34838642D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02022 0.01718 0.00001 0.96260 Iteration 1 RMS(Cart)= 0.00021760 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 3.27892 -0.00001 -0.00002 0.00000 -0.00002 3.27890 R2 3.24820 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53653 -0.00001 -0.00002 0.00000 -0.00002 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83770 0.00001 0.00002 0.00000 0.00002 1.83772 R7 2.55479 -0.00001 -0.00002 0.00000 -0.00002 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73140 0.00001 0.00002 0.00000 0.00002 2.73141 R10 2.49397 0.00000 0.00001 0.00000 0.00001 2.49397 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49327 0.00000 -0.00001 0.00000 -0.00001 2.49326 R13 2.46041 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60681 0.00000 -0.00001 0.00000 -0.00001 2.60680 R15 2.19099 -0.00001 -0.00001 0.00000 -0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04203 0.00000 0.00001 0.00000 0.00001 2.04204 R18 2.93599 0.00000 0.00002 0.00000 0.00002 2.93601 R19 2.06134 0.00001 0.00002 0.00000 0.00002 2.06136 R20 2.06084 0.00000 0.00001 0.00000 0.00001 2.06084 R21 2.95602 -0.00001 -0.00002 0.00000 -0.00002 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90149 0.00000 0.00001 0.00000 0.00001 2.90150 R24 2.84636 0.00000 -0.00001 0.00000 -0.00001 2.84635 R25 2.06455 0.00001 0.00002 0.00000 0.00002 2.06457 R26 2.06324 0.00000 -0.00001 0.00000 -0.00001 2.06323 R27 2.06468 0.00000 0.00001 0.00000 0.00001 2.06469 R28 2.06415 0.00000 0.00001 0.00000 0.00001 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 -0.00001 0.00000 -0.00001 2.78695 R32 2.71375 -0.00001 -0.00001 0.00000 -0.00001 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64420 0.00000 -0.00001 0.00000 -0.00001 2.64418 R35 2.61837 -0.00001 -0.00001 0.00000 -0.00001 2.61835 R36 2.04967 0.00000 0.00001 0.00000 0.00001 2.04967 R37 2.64416 -0.00001 -0.00001 0.00000 -0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64308 -0.00001 -0.00002 0.00000 -0.00002 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04849 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04767 0.00000 0.00001 0.00000 0.00001 2.04768 R43 2.63337 0.00000 0.00001 0.00000 0.00001 2.63338 R44 2.63560 0.00001 0.00002 0.00000 0.00002 2.63562 R45 2.61834 0.00000 0.00001 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61773 0.00000 -0.00001 0.00000 -0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61560 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86627 0.00000 -0.00003 0.00000 -0.00003 1.86624 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10771 0.00000 0.00002 0.00000 0.00002 2.10773 A5 2.26042 0.00000 -0.00001 0.00000 -0.00001 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00001 0.00000 0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14410 0.00000 -0.00001 0.00000 -0.00001 2.14409 A14 2.20987 0.00000 0.00001 0.00000 0.00001 2.20988 A15 1.95478 0.00001 0.00004 0.00000 0.00004 1.95482 A16 1.90522 0.00000 -0.00001 0.00000 -0.00001 1.90521 A17 1.85632 0.00000 0.00004 0.00000 0.00004 1.85636 A18 1.92898 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91803 -0.00001 -0.00007 0.00000 -0.00008 1.91795 A20 1.89843 0.00000 0.00002 0.00000 0.00002 1.89845 A21 1.91616 0.00000 -0.00001 0.00000 -0.00001 1.91615 A22 1.92923 0.00000 0.00004 0.00000 0.00004 1.92926 A23 1.86724 0.00000 0.00002 0.00000 0.00002 1.86726 A24 1.91643 0.00000 -0.00003 0.00000 -0.00003 1.91641 A25 1.90704 0.00000 0.00001 0.00000 0.00001 1.90705 A26 1.92709 0.00000 -0.00003 0.00000 -0.00003 1.92706 A27 1.94247 0.00000 0.00000 0.00000 0.00000 1.94247 A28 1.92716 0.00000 0.00000 0.00000 -0.00001 1.92715 A29 1.88484 0.00000 -0.00001 0.00000 -0.00001 1.88483 A30 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A31 1.90343 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88933 0.00000 0.00001 0.00000 0.00001 1.88934 A33 1.92062 0.00000 -0.00003 0.00000 -0.00003 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92813 0.00000 0.00001 0.00000 0.00001 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89179 0.00000 0.00001 0.00000 0.00001 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14245 0.00000 -0.00001 0.00000 -0.00002 2.14244 A41 2.15624 0.00000 0.00001 0.00000 0.00001 2.15626 A42 1.92612 0.00000 -0.00001 0.00000 -0.00001 1.92611 A43 2.11167 0.00000 -0.00002 0.00000 -0.00002 2.11165 A44 2.24513 0.00000 0.00003 0.00000 0.00003 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08164 0.00000 0.00001 0.00000 0.00001 2.08165 A47 2.20849 0.00000 -0.00002 0.00000 -0.00002 2.20847 A48 2.11415 0.00000 -0.00002 0.00000 -0.00002 2.11413 A49 2.09035 0.00000 0.00002 0.00000 0.00002 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08901 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09228 0.00000 -0.00001 0.00000 -0.00001 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00001 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09318 0.00000 0.00001 0.00000 0.00001 2.09319 A62 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10592 A64 2.08379 0.00000 0.00002 0.00000 0.00002 2.08381 A65 2.09347 0.00000 -0.00002 0.00000 -0.00002 2.09345 A66 2.09807 0.00000 -0.00001 0.00000 -0.00001 2.09806 A67 2.14012 0.00000 0.00001 0.00000 0.00001 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08757 0.00000 -0.00001 0.00000 -0.00001 2.08756 A71 2.10222 0.00000 0.00001 0.00000 0.00001 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13664 0.00000 -0.00001 0.00000 -0.00001 2.13663 A75 2.06335 0.00000 0.00001 0.00000 0.00001 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11999 0.00000 -0.00001 0.00000 -0.00001 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 -0.00001 0.00000 -0.00001 2.11964 A80 2.08238 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08475 0.00000 -0.00001 0.00000 -0.00001 2.08474 A82 2.05100 0.00000 0.00002 0.00000 0.00002 2.05102 A83 2.14740 0.00000 -0.00001 0.00000 -0.00001 2.14738 A84 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 A85 3.14359 0.00000 -0.00001 0.00000 -0.00001 3.14358 D1 -0.00051 0.00000 0.00001 0.00000 0.00001 -0.00050 D2 3.12896 0.00000 -0.00002 0.00000 -0.00003 3.12893 D3 0.00836 0.00000 -0.00001 0.00000 -0.00001 0.00835 D4 -3.11073 0.00000 0.00001 0.00000 0.00001 -3.11072 D5 1.21911 0.00000 0.00007 0.00001 0.00008 1.21919 D6 -0.89768 0.00000 0.00009 0.00001 0.00009 -0.89759 D7 -2.99657 0.00000 0.00008 0.00001 0.00009 -2.99647 D8 0.00645 0.00000 -0.00004 0.00000 -0.00004 0.00641 D9 3.08271 0.00000 0.00011 -0.00001 0.00010 3.08281 D10 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00808 D11 3.13783 0.00000 0.00004 0.00000 0.00005 3.13788 D12 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-3.14062 0.00000 0.00003 0.00000 0.00003 -3.14059 D50 2.03885 0.00000 0.00010 0.00000 0.00010 2.03895 D51 -1.06719 0.00000 0.00003 0.00000 0.00003 -1.06716 D52 -2.13484 0.00000 0.00006 0.00000 0.00006 -2.13477 D53 1.04231 0.00000 -0.00001 0.00000 -0.00001 1.04230 D54 1.00293 0.00000 -0.00014 0.00000 -0.00014 1.00280 D55 3.10078 0.00000 -0.00015 0.00000 -0.00015 3.10063 D56 -1.08965 0.00000 -0.00013 0.00000 -0.00013 -1.08979 D57 -1.13564 0.00000 -0.00013 0.00000 -0.00013 -1.13577 D58 0.96221 0.00000 -0.00015 0.00000 -0.00015 0.96207 D59 3.05496 0.00000 -0.00013 0.00000 -0.00012 3.05484 D60 3.08059 0.00000 -0.00014 0.00000 -0.00014 3.08044 D61 -1.10475 0.00000 -0.00016 0.00000 -0.00016 -1.10491 D62 0.98800 0.00000 -0.00014 0.00000 -0.00014 0.98786 D63 2.36407 0.00000 0.00023 -0.00002 0.00020 2.36427 D64 -0.79084 0.00000 0.00019 -0.00003 0.00017 -0.79068 D65 -1.77149 0.00000 0.00023 -0.00003 0.00020 -1.77129 D66 1.35678 0.00000 0.00019 -0.00003 0.00017 1.35695 D67 0.30417 0.00000 0.00023 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0.00728 D86 3.13878 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11429 0.00000 0.00001 0.00000 0.00001 -3.11428 D88 0.01721 0.00000 0.00001 0.00000 0.00001 0.01722 D89 3.13983 0.00000 0.00002 0.00000 0.00002 3.13984 D90 0.00180 0.00000 0.00001 0.00000 0.00001 0.00181 D91 0.00829 0.00000 0.00002 0.00000 0.00002 0.00830 D92 -3.12975 0.00000 0.00001 0.00000 0.00001 -3.12974 D93 3.13980 0.00000 -0.00001 0.00000 -0.00001 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 -0.00001 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00001 0.00000 0.00001 3.13858 D97 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00013 D98 -3.13639 0.00000 0.00002 0.00000 0.00002 -3.13637 D99 3.13912 0.00000 -0.00002 0.00000 -0.00002 3.13910 D100 0.00286 0.00000 0.00001 0.00000 0.00001 0.00286 D101 -3.10711 0.00000 -0.00005 0.00000 -0.00005 -3.10716 D102 0.02520 0.00000 -0.00004 0.00000 -0.00004 0.02516 D103 0.00083 0.00000 0.00002 0.00000 0.00002 0.00085 D104 3.13314 0.00000 0.00002 0.00000 0.00002 3.13317 D105 -0.02557 0.00000 0.00003 0.00000 0.00003 -0.02554 D106 3.10526 0.00000 0.00003 0.00000 0.00003 3.10529 D107 -3.13264 0.00000 -0.00004 0.00000 -0.00004 -3.13268 D108 -0.00181 0.00000 -0.00004 0.00000 -0.00004 -0.00185 D109 3.14047 0.00000 0.00001 0.00000 0.00001 3.14048 D110 0.00072 0.00000 0.00001 0.00000 0.00001 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00001 0.00000 0.00001 -3.13151 D113 -3.14109 0.00000 -0.00002 0.00000 -0.00002 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00134 0.00000 -0.00002 0.00000 -0.00002 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14128 0.00000 0.00002 0.00000 0.00002 3.14130 D119 -3.13981 0.00000 -0.00002 0.00000 -0.00002 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13223 0.00000 0.00003 0.00000 0.00003 3.13226 D122 0.00121 0.00000 0.00003 0.00000 0.00003 0.00124 D123 -0.00868 0.00000 0.00001 0.00000 0.00001 -0.00867 D124 -3.13970 0.00000 0.00001 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001026 0.000006 NO RMS Displacement 0.000218 0.000004 NO Predicted change in Energy=-6.476680D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989254 7.925587 6.668355 2 9 0 -2.028228 10.802301 2.837144 3 9 0 2.391102 9.503488 -0.018394 4 8 0 1.075355 8.397862 4.446935 5 7 0 1.119875 11.156123 5.091823 6 7 0 2.129503 10.893425 5.951674 7 7 0 2.733782 12.507432 4.485910 8 7 0 -0.506212 7.357876 6.483813 9 7 0 3.781018 4.284414 11.992067 10 6 0 3.068722 11.728276 5.548388 11 6 0 1.501732 12.113291 4.226170 12 6 0 -0.106918 10.393139 5.136784 13 6 0 -0.065869 9.168160 4.181988 14 6 0 -1.361312 8.310559 4.364273 15 6 0 -1.360234 7.092997 3.428845 16 6 0 -1.492459 7.854041 5.793646 17 6 0 -2.205964 7.239976 8.036177 18 6 0 -0.887104 7.011718 7.763659 19 6 0 2.993940 4.749247 11.278840 20 6 0 0.112630 6.436721 8.682850 21 6 0 -0.104845 6.412638 10.065345 22 6 0 0.834266 5.857787 10.919759 23 6 0 2.016922 5.323353 10.396758 24 6 0 2.249889 5.351627 9.017939 25 6 0 1.301817 5.905285 8.171685 26 6 0 0.050682 9.656702 2.740779 27 6 0 1.176482 9.341457 1.982420 28 6 0 1.295306 9.822036 0.688307 29 6 0 0.326977 10.619187 0.100285 30 6 0 -0.801754 10.940557 0.845821 31 6 0 -0.918481 10.458265 2.137926 32 1 0 4.028418 11.781770 6.042036 33 1 0 0.857849 12.485167 3.442063 34 1 0 0.938965 7.978524 5.313695 35 1 0 -2.220440 8.942249 4.126642 36 1 0 -2.753878 7.027120 8.941814 37 1 0 -1.006062 6.846820 10.484560 38 1 0 0.661429 5.844382 11.989768 39 1 0 3.168331 4.939319 8.616011 40 1 0 1.476621 5.924595 7.102466 41 1 0 1.956734 8.728777 2.413417 42 1 0 0.456137 10.978320 -0.913421 43 1 0 -1.591109 11.560452 0.437688 44 1 0 -0.943945 11.045943 4.885531 45 1 0 -0.221637 10.056371 6.167671 46 1 0 -0.473660 6.482262 3.610634 47 1 0 -2.250281 6.481970 3.596795 48 1 0 -1.354201 7.413445 2.384618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886433 0.000000 3 F 8.726433 5.419547 0.000000 4 O 4.656049 4.243227 4.784639 0.000000 5 N 5.459557 3.888356 5.519198 2.832996 0.000000 6 N 5.960149 5.195703 6.135314 3.098920 1.351926 7 N 7.649151 5.320022 5.424930 4.431756 2.190402 8 N 2.553792 5.242021 7.434836 2.780610 4.359871 9 N 9.350756 12.650802 13.168971 9.009444 10.095318 10 C 7.239741 5.846980 6.033069 4.034646 2.081782 11 C 6.608335 4.013565 5.061460 3.746324 1.345860 12 C 4.091746 3.024432 5.797193 2.419668 1.445402 13 C 4.033881 2.886152 4.877742 1.402123 2.487124 14 C 2.847314 2.997612 5.891644 2.439631 3.844847 15 C 3.720395 3.815136 5.636174 2.944703 5.042364 16 C 1.735117 4.209535 7.182098 2.950091 4.268558 17 C 1.718878 6.304894 9.546340 4.999040 5.921709 18 C 2.540449 6.319907 8.804312 4.095521 5.323792 19 C 8.194164 11.537931 12.271664 7.979241 9.101613 20 C 3.987054 7.603541 9.503060 4.766118 6.015212 21 C 4.706206 8.672683 10.838123 6.074579 6.981154 22 C 6.080258 9.898017 11.634349 6.957553 7.881546 23 C 6.762723 10.174963 11.228933 6.763102 7.935253 24 C 6.292411 9.285169 9.945512 5.617219 7.098133 25 C 4.975430 7.970400 9.011715 4.487536 6.090152 26 C 5.259641 2.375615 3.621337 2.354910 2.986444 27 C 6.427756 3.624194 2.346234 2.640916 3.600640 28 C 7.597036 4.077290 1.342263 4.025412 4.604510 29 C 7.835331 3.615372 2.349358 4.938393 5.082562 30 C 6.912098 2.342802 3.606433 4.791331 4.665582 31 C 5.588143 1.356025 4.063823 3.681327 3.656146 32 H 8.031821 6.921968 6.678337 4.766105 3.123133 33 H 6.782251 3.395203 4.818303 4.214634 2.134648 34 H 4.155576 4.786570 5.732835 0.972481 3.190469 35 H 2.843410 2.271463 6.225965 3.355772 4.121956 36 H 2.455862 7.214260 10.624902 6.061839 6.846682 37 H 4.433984 8.670273 11.353883 6.571982 7.222971 38 H 6.780585 10.751081 12.671890 7.974078 8.718166 39 H 7.115266 9.735198 9.797381 5.807173 7.434025 40 H 4.912887 7.366746 8.021932 3.651014 5.615945 41 H 6.573616 4.512091 2.588930 2.240878 3.710283 42 H 8.869793 4.502199 2.592352 5.981272 6.044429 43 H 7.347671 2.554066 4.505232 5.760735 5.401285 44 H 4.135019 2.330433 6.127821 3.358909 2.077029 45 H 3.528545 3.861682 6.737914 2.719149 2.041215 46 H 4.214387 4.655931 5.523089 2.601609 5.155410 47 H 3.473413 4.392224 6.613743 3.931060 5.953215 48 H 4.613685 3.484743 4.916304 3.335412 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441877 6.403679 0.000000 9 N 9.104553 11.182894 7.626754 0.000000 10 C 1.319753 1.359458 5.723249 9.871143 0.000000 11 C 2.204434 1.319378 5.634072 11.260356 2.086133 12 C 2.432265 3.600478 3.344659 9.971333 3.469395 13 C 3.305750 4.368197 2.961322 9.982327 4.271639 14 C 4.623508 5.865009 2.476136 10.041745 5.719101 15 C 5.743360 6.869822 3.183134 10.375422 6.752328 16 C 4.730903 6.420695 1.301996 8.886632 5.989510 17 C 6.040622 8.046836 2.304971 7.760694 7.359093 18 C 5.239357 7.352368 1.379460 6.863599 6.542317 19 C 8.177828 10.315086 6.484466 1.159420 9.030533 20 C 5.602616 7.831875 2.463180 5.388916 6.823774 21 C 6.480128 8.736956 3.725848 4.831307 7.663579 22 C 7.191464 9.445652 4.870807 3.508375 8.264809 23 C 7.127212 9.330755 5.081007 2.595465 8.101606 24 C 6.334667 8.484043 4.247696 3.511230 7.305473 25 C 5.522233 7.695700 2.868431 4.834148 6.626528 26 C 4.020054 4.286161 4.427757 11.329749 4.613313 27 C 4.367131 4.326204 5.198903 11.513050 4.689734 28 C 5.435696 4.868506 6.550224 12.830394 5.513542 29 C 6.128871 5.347138 7.216632 13.909501 6.199118 30 C 5.887632 5.310871 6.686546 13.767528 6.141272 31 C 4.901453 4.801160 5.354354 12.542162 5.398330 32 H 2.098380 2.150394 6.350501 9.574676 1.080539 33 H 3.232475 2.146914 6.115719 12.202452 3.146021 34 H 3.212638 4.941417 1.960336 8.143977 4.318748 35 H 5.104884 6.114239 3.317389 10.935165 6.144799 36 H 6.909173 8.944457 3.347114 7.715656 8.216988 37 H 6.837678 9.056089 4.064112 5.635125 8.049738 38 H 8.006664 10.246890 5.828344 3.487884 9.050229 39 H 6.605243 8.632664 4.888553 3.493142 7.450515 40 H 5.141969 7.194481 2.523618 5.648774 6.215518 41 H 4.151483 4.379185 4.951121 10.715919 4.479013 42 H 7.066604 6.056288 8.291731 14.913579 7.010208 43 H 6.685201 5.999129 7.442733 14.673246 6.918196 44 H 3.256686 3.977602 4.043261 10.887902 4.123888 45 H 2.505030 4.191721 2.731813 9.124709 3.742358 46 H 5.631633 6.881603 3.003817 9.653044 6.619972 47 H 6.647473 7.870044 3.484804 10.568179 7.721673 48 H 6.080325 6.861176 4.186355 11.334213 6.941863 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336633 1.553671 0.000000 14 C 4.762023 2.550964 1.564251 0.000000 15 C 5.833518 3.921581 2.559084 1.535410 0.000000 16 C 5.437221 2.966178 2.521807 1.506225 2.487761 17 C 7.211959 4.770211 4.811722 3.916945 4.686615 18 C 6.651797 4.352375 4.260638 3.669834 4.361315 19 C 10.305143 8.899084 8.902502 8.914168 9.277630 20 C 7.349493 5.317521 5.267863 4.932938 5.495870 21 C 8.317121 6.335228 6.496793 6.138651 6.788374 22 C 9.185911 7.409322 7.560844 7.335601 7.902870 23 C 9.189387 7.607940 7.598943 7.531715 7.942836 24 C 8.321111 6.784891 6.581420 6.591863 6.877742 25 C 7.358423 5.597856 5.332410 5.232014 5.567019 26 C 3.216639 2.511577 1.526218 2.538023 3.006111 27 C 3.580959 3.564150 2.532108 3.629928 3.685465 28 C 4.220063 4.699078 3.806068 4.780681 4.691492 29 C 4.542612 5.060206 4.349724 5.134362 5.134200 30 C 4.255363 4.381190 3.848756 4.428261 4.667722 31 C 3.599626 3.107414 2.563105 3.124958 3.631342 32 H 3.129123 4.455196 5.201338 6.626717 7.605979 33 H 1.080603 2.859971 3.521828 4.816897 5.830571 34 H 4.312275 2.637335 1.925016 2.510562 3.102118 35 H 4.890806 2.755439 2.167089 1.092521 2.155599 36 H 8.137361 5.728415 5.870723 4.953820 5.686774 37 H 8.555244 6.479472 6.781962 6.302908 7.068887 38 H 10.013929 8.261050 8.516918 8.265693 8.884569 39 H 8.574038 7.250961 6.928471 7.068252 7.214771 40 H 6.824490 5.132191 4.629166 4.609163 4.786272 41 H 3.866269 3.800723 2.722467 3.871715 3.835252 42 H 5.366268 6.104461 5.432528 6.186609 6.103296 43 H 4.921777 5.064281 4.697786 5.102223 5.381308 44 H 2.748695 1.090823 2.189077 2.815712 4.233322 45 H 3.312152 1.090551 2.180853 2.756621 4.192750 46 H 5.999128 4.214095 2.776110 2.167617 1.091814 47 H 6.795991 4.718349 3.511371 2.173253 1.092586 48 H 5.799674 4.243667 2.823007 2.173453 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736594 6.614953 5.704190 0.000000 20 C 3.596193 2.537574 1.474789 4.229502 0.000000 21 C 4.717047 3.035904 2.503715 3.720472 1.399704 22 C 5.972915 4.412311 3.775664 2.453975 2.420679 23 C 6.317340 5.203706 4.268156 1.436047 2.793457 24 C 5.537447 4.938051 3.764286 2.455229 2.420246 25 C 4.154599 3.755567 2.486373 3.722112 1.399242 26 C 3.866635 6.242936 5.753669 10.278345 6.758722 27 C 4.884783 7.246043 6.565729 10.526869 7.380043 28 C 6.140776 8.539152 7.919685 11.864988 8.761951 29 C 6.585646 8.989618 8.556583 12.904611 9.549836 30 C 5.872361 8.207759 7.956100 12.711707 9.085133 31 C 4.525010 6.841371 6.597616 11.465436 7.750615 32 H 6.780032 7.966932 7.062558 8.828966 7.132800 33 H 5.700984 7.616092 7.188859 11.217059 8.037717 34 H 2.481466 4.224682 3.204928 7.087602 3.796207 35 H 2.119682 4.264083 4.328120 9.794129 5.699115 36 H 3.490836 1.079674 2.207517 6.609676 2.938112 37 H 4.822422 2.754800 2.728488 4.585925 2.160050 38 H 6.860750 5.079420 4.649799 2.673078 3.404079 39 H 6.179346 5.874715 4.633346 2.675294 3.403526 40 H 3.775077 4.020382 2.684438 4.596282 2.149501 41 H 4.907958 7.152623 6.297682 9.772829 6.925318 42 H 7.651333 10.057698 9.634830 13.924547 10.622266 43 H 6.514100 8.762510 8.651962 13.599477 9.855863 44 H 3.363596 5.099476 4.955989 9.799476 6.064727 45 H 2.570046 3.919304 3.501419 8.039250 4.420376 46 H 2.772232 4.812529 4.207003 8.592379 5.106191 47 H 2.698709 4.503848 4.416066 9.461395 5.608328 48 H 3.440162 5.718016 5.414208 10.252388 6.540130 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787038 2.424274 1.398648 0.000000 25 C 2.412893 2.787969 2.408521 1.386191 0.000000 26 C 8.012329 9.052153 9.014324 7.922937 6.718125 27 C 8.692150 9.598390 9.362296 8.159012 7.080253 28 C 10.075379 10.982278 10.724407 9.501503 8.446415 29 C 10.825153 11.831706 11.701245 10.534198 9.397801 30 C 10.295016 11.401549 11.433211 10.360124 9.134946 31 C 8.937174 10.067626 10.158357 9.135146 7.878172 32 H 7.880257 8.311941 8.044928 7.305197 6.819298 33 H 9.037159 9.991929 10.050016 9.160544 8.115496 34 H 5.110745 5.994701 5.835191 4.726577 3.549378 35 H 6.792854 8.061735 8.388444 7.536657 6.163750 36 H 2.942327 4.260797 5.270695 5.277383 4.277882 37 H 1.084641 2.134102 3.386310 3.871408 3.400321 38 H 2.147905 1.083961 2.155577 3.405552 3.871894 39 H 3.871036 3.405685 2.155060 1.084010 2.148114 40 H 3.393800 3.871538 3.392017 2.143659 1.083586 41 H 8.256308 9.047672 8.679532 7.423665 6.446602 42 H 11.903506 12.899108 12.741070 11.554615 10.439828 43 H 11.018201 12.176889 12.292370 11.266032 10.008228 44 H 7.000149 8.154196 8.478703 7.726747 6.501432 45 H 5.336880 6.428482 6.730363 6.030513 4.854739 46 H 6.465615 7.451439 7.321035 6.159140 4.928327 47 H 6.815412 7.970560 8.111160 7.135686 5.820617 48 H 7.845768 8.947518 8.940210 7.825695 6.543632 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428309 1.385236 0.000000 30 C 2.442497 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379141 2.721587 2.393541 1.384112 32 H 5.588971 5.528937 6.322410 7.096243 7.144147 33 H 3.023828 3.480661 3.855749 3.864089 3.446820 34 H 3.197691 3.607131 4.991967 5.875991 5.636101 35 H 2.754824 4.036848 4.995663 5.051040 4.095081 36 H 7.296101 8.320881 9.608737 10.028322 9.201677 37 H 8.305317 9.125410 10.493559 11.128383 10.474049 38 H 10.022505 10.613286 11.997773 12.816802 12.340966 39 H 8.154250 8.206754 9.497244 10.623172 10.590197 40 H 5.914916 6.162783 7.507620 8.508314 8.336454 41 H 2.145052 1.081632 2.146790 3.402989 3.867632 42 H 3.906948 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742122 3.978635 4.912115 4.969500 4.043585 45 H 3.460850 4.470142 5.690295 6.118080 5.425901 46 H 3.332964 3.680903 4.777376 5.484315 5.256255 47 H 4.013242 4.746112 5.673317 5.998700 5.435539 48 H 2.670720 3.206767 3.962155 4.280341 3.887623 31 32 33 34 35 31 C 0.000000 32 H 6.439374 0.000000 33 H 2.994069 4.160184 0.000000 34 H 4.436748 4.953773 4.880514 0.000000 35 H 2.819290 7.125997 4.743077 3.509943 0.000000 36 H 7.838005 8.775816 8.548807 5.263602 5.209429 37 H 9.094862 8.332811 9.212051 5.639302 6.803577 38 H 10.992853 9.053436 10.825981 7.014381 8.929205 39 H 9.440677 7.360994 9.436519 5.011200 8.075687 40 H 7.137039 6.476316 7.538072 2.776220 5.624057 41 H 3.366584 5.174892 4.046743 3.163914 4.519900 42 H 3.386850 7.860350 4.626252 6.928844 6.059034 43 H 2.134960 7.939570 3.984816 6.557967 4.567212 44 H 2.809866 5.157842 2.720556 3.624602 2.575050 45 H 4.109252 4.588655 3.807004 2.528580 3.066314 46 H 4.263253 7.366492 6.151113 2.671091 3.060888 47 H 4.439922 8.572580 6.761863 3.919019 2.516863 48 H 3.085715 7.837828 5.633269 3.762635 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338256 0.000000 38 H 4.727919 2.459890 0.000000 39 H 6.287895 4.955360 4.299527 0.000000 40 H 4.742983 4.295669 4.955471 2.474565 0.000000 41 H 8.228334 8.801323 10.084843 7.368863 5.484627 42 H 11.092422 12.211523 13.888548 11.603258 9.530790 43 H 9.706868 11.113066 13.084263 11.548880 9.251654 44 H 5.990011 6.998973 8.950065 8.253372 6.082939 45 H 4.825399 5.436182 7.239991 6.608364 4.563934 46 H 5.823894 6.904145 8.479694 6.379543 4.038252 47 H 5.396297 7.008745 8.906547 7.545439 5.146862 48 H 6.716037 8.127197 9.938995 8.087326 5.699852 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521030 0.000000 44 H 4.460330 5.965957 4.524029 0.000000 45 H 4.538968 7.172952 6.080330 1.773377 0.000000 46 H 3.519514 6.445628 6.091329 4.761692 4.401841 47 H 4.914011 6.919820 6.017096 4.919066 4.847798 48 H 3.562755 5.182926 4.587410 4.429212 4.751763 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327634 0.0729498 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5808330373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5383822639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000106 -0.000067 0.000059 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3668 3570. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3668 3570. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000231 0.000000053 0.000000231 2 9 -0.000000069 0.000001301 0.000000869 3 9 -0.000000297 0.000000839 0.000000090 4 8 -0.000000495 0.000000637 0.000000181 5 7 0.000001054 -0.000001232 0.000000820 6 7 -0.000000201 -0.000000269 0.000000400 7 7 0.000000764 0.000000245 0.000000993 8 7 0.000000555 -0.000000221 -0.000000567 9 7 0.000000058 -0.000002170 -0.000001026 10 6 0.000000926 -0.000000564 -0.000000062 11 6 0.000000011 0.000000369 0.000000169 12 6 -0.000000030 0.000000999 0.000000692 13 6 0.000000740 -0.000000367 -0.000000179 14 6 0.000000170 0.000001419 0.000000130 15 6 -0.000000833 0.000000255 -0.000000454 16 6 -0.000001036 0.000000150 0.000000062 17 6 -0.000000211 -0.000000270 0.000000181 18 6 -0.000000302 -0.000000053 -0.000000302 19 6 -0.000000561 -0.000001592 -0.000001482 20 6 -0.000000283 -0.000000613 -0.000000575 21 6 0.000000003 -0.000000877 0.000000289 22 6 -0.000000574 -0.000001058 -0.000000292 23 6 0.000000275 -0.000001557 -0.000000801 24 6 -0.000000151 -0.000001148 -0.000001202 25 6 0.000000045 -0.000001016 -0.000000895 26 6 0.000000213 0.000000847 -0.000000294 27 6 -0.000001052 0.000000979 0.000000791 28 6 0.000000149 0.000000817 -0.000000087 29 6 -0.000000289 0.000001248 0.000000636 30 6 -0.000000364 0.000001294 0.000000682 31 6 0.000000983 0.000000408 0.000000270 32 1 0.000000568 -0.000000898 0.000000494 33 1 0.000000742 0.000000079 0.000000872 34 1 0.000000023 -0.000000357 -0.000000070 35 1 0.000000286 0.000000467 0.000000481 36 1 -0.000000016 -0.000000138 0.000000012 37 1 0.000000180 -0.000000876 -0.000000327 38 1 0.000000025 -0.000001487 -0.000000701 39 1 -0.000000298 -0.000001185 -0.000001118 40 1 -0.000000282 -0.000000516 -0.000000690 41 1 -0.000000162 0.000000386 -0.000000163 42 1 -0.000000053 0.000001448 0.000000374 43 1 0.000000072 0.000001500 0.000000805 44 1 0.000000615 0.000000023 0.000000929 45 1 0.000000182 0.000000163 0.000000275 46 1 -0.000000452 0.000000569 -0.000000311 47 1 -0.000000347 0.000000990 -0.000000238 48 1 -0.000000514 0.000000981 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002170 RMS 0.000000696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001016 RMS 0.000000188 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 DE= -5.71D-09 DEPred=-6.48D-09 R= 8.81D-01 Trust test= 8.81D-01 RLast= 1.10D-03 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00035 0.00253 0.00294 0.00397 0.00718 Eigenvalues --- 0.00926 0.01016 0.01350 0.01536 0.01672 Eigenvalues --- 0.01734 0.01814 0.01873 0.01987 0.02043 Eigenvalues --- 0.02107 0.02151 0.02170 0.02180 0.02208 Eigenvalues --- 0.02213 0.02217 0.02220 0.02238 0.02245 Eigenvalues --- 0.02260 0.02268 0.02291 0.02294 0.02408 Eigenvalues --- 0.02499 0.02858 0.02944 0.03729 0.04377 Eigenvalues --- 0.04581 0.04894 0.05074 0.05365 0.05455 Eigenvalues --- 0.05619 0.05889 0.05946 0.06407 0.06722 Eigenvalues --- 0.07753 0.08137 0.08505 0.09729 0.11848 Eigenvalues --- 0.12974 0.14729 0.15516 0.15661 0.15787 Eigenvalues --- 0.15945 0.15987 0.15994 0.16007 0.16015 Eigenvalues --- 0.16019 0.16025 0.16086 0.16316 0.17349 Eigenvalues --- 0.18528 0.19895 0.20573 0.21674 0.22012 Eigenvalues --- 0.22488 0.22682 0.22918 0.23182 0.23898 Eigenvalues --- 0.24328 0.24530 0.24815 0.24985 0.25153 Eigenvalues --- 0.25509 0.25668 0.26012 0.26251 0.28756 Eigenvalues --- 0.28970 0.29332 0.30135 0.30612 0.31470 Eigenvalues --- 0.33136 0.33373 0.34246 0.34531 0.34584 Eigenvalues --- 0.34679 0.34913 0.34974 0.35312 0.35384 Eigenvalues --- 0.35505 0.35527 0.35583 0.35672 0.35807 Eigenvalues --- 0.35946 0.36145 0.36402 0.36890 0.37191 Eigenvalues --- 0.37731 0.39776 0.40525 0.42615 0.42770 Eigenvalues --- 0.43494 0.44755 0.45507 0.45887 0.46475 Eigenvalues --- 0.46868 0.47267 0.47704 0.47989 0.48316 Eigenvalues --- 0.48472 0.49775 0.50819 0.51570 0.52547 Eigenvalues --- 0.53089 0.53567 0.55713 0.57625 0.59723 Eigenvalues --- 0.63891 0.68527 1.26779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.65234664D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18110 0.01746 0.01432 0.00001 0.78711 Iteration 1 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90520 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.626849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989265 7.925568 6.668351 2 9 0 -2.028225 10.802301 2.837146 3 9 0 2.391115 9.503500 -0.018380 4 8 0 1.075354 8.397858 4.446944 5 7 0 1.119880 11.156117 5.091819 6 7 0 2.129512 10.893421 5.951664 7 7 0 2.733778 12.507433 4.485900 8 7 0 -0.506219 7.357876 6.483814 9 7 0 3.781028 4.284429 11.992058 10 6 0 3.068725 11.728279 5.548376 11 6 0 1.501728 12.113287 4.226165 12 6 0 -0.106916 10.393138 5.136788 13 6 0 -0.065868 9.168157 4.181994 14 6 0 -1.361314 8.310560 4.364276 15 6 0 -1.360243 7.092998 3.428847 16 6 0 -1.492468 7.854036 5.793646 17 6 0 -2.205974 7.239958 8.036173 18 6 0 -0.887112 7.011712 7.763658 19 6 0 2.993945 4.749256 11.278833 20 6 0 0.112626 6.436719 8.682848 21 6 0 -0.104843 6.412647 10.065345 22 6 0 0.834272 5.857799 10.919757 23 6 0 2.016924 5.323359 10.396753 24 6 0 2.249885 5.351624 9.017932 25 6 0 1.301808 5.905278 8.171680 26 6 0 0.050685 9.656700 2.740785 27 6 0 1.176488 9.341461 1.982429 28 6 0 1.295315 9.822043 0.688318 29 6 0 0.326985 10.619191 0.100293 30 6 0 -0.801748 10.940556 0.845826 31 6 0 -0.918477 10.458264 2.137930 32 1 0 4.028423 11.781775 6.042020 33 1 0 0.857843 12.485156 3.442057 34 1 0 0.938961 7.978515 5.313702 35 1 0 -2.220439 8.942254 4.126646 36 1 0 -2.753889 7.027098 8.941809 37 1 0 -1.006056 6.846835 10.484561 38 1 0 0.661440 5.844401 11.989767 39 1 0 3.168323 4.939312 8.616002 40 1 0 1.476608 5.924581 7.102459 41 1 0 1.956742 8.728784 2.413428 42 1 0 0.456148 10.978325 -0.913413 43 1 0 -1.591104 11.560451 0.437692 44 1 0 -0.943940 11.045943 4.885531 45 1 0 -0.221636 10.056376 6.167677 46 1 0 -0.473667 6.482264 3.610633 47 1 0 -2.250288 6.481970 3.596801 48 1 0 -1.354214 7.413444 2.384620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886443 0.000000 3 F 8.726439 5.419546 0.000000 4 O 4.656054 4.243229 4.784641 0.000000 5 N 5.459576 3.888354 5.519177 2.832991 0.000000 6 N 5.960174 5.195700 6.135286 3.098914 1.351925 7 N 7.649170 5.320013 5.424903 4.431760 2.190402 8 N 2.553791 5.242018 7.434835 2.780606 4.359871 9 N 9.350755 12.650789 13.168947 9.009423 10.095301 10 C 7.239765 5.846974 6.033040 4.034648 2.081781 11 C 6.608350 4.013555 5.061439 3.746325 1.345860 12 C 4.091763 3.024433 5.797186 2.419667 1.445402 13 C 4.033888 2.886154 4.877741 1.402122 2.487120 14 C 2.847316 2.997610 5.891647 2.439632 3.844844 15 C 3.720386 3.815133 5.636185 2.944709 5.042362 16 C 1.735116 4.209536 7.182103 2.950095 4.268566 17 C 1.718878 6.304900 9.546344 4.999041 5.921725 18 C 2.540449 6.319907 8.804311 4.095517 5.323798 19 C 8.194163 11.537920 12.271644 7.979222 9.101600 20 C 3.987053 7.603537 9.503053 4.766109 6.015211 21 C 4.706208 8.672676 10.838113 6.074566 6.981147 22 C 6.080259 9.898009 11.634334 6.957537 7.881536 23 C 6.762721 10.174954 11.228917 6.763085 7.935242 24 C 6.292409 9.285161 9.945499 5.617206 7.098128 25 C 4.975428 7.970395 9.011707 4.487526 6.090152 26 C 5.259648 2.375616 3.621336 2.354912 2.986434 27 C 6.427762 3.624194 2.346234 2.640918 3.600622 28 C 7.597042 4.077289 1.342263 4.025414 4.604492 29 C 7.835337 3.615371 2.349358 4.938396 5.082549 30 C 6.912104 2.342801 3.606434 4.791334 4.665573 31 C 5.588151 1.356026 4.063822 3.681328 3.656139 32 H 8.031847 6.921962 6.678305 4.766107 3.123132 33 H 6.782261 3.395189 4.818280 4.214631 2.134648 34 H 4.155579 4.786573 5.732837 0.972482 3.190472 35 H 2.843416 2.271460 6.225967 3.355772 4.121950 36 H 2.455863 7.214267 10.624906 6.061839 6.846700 37 H 4.433987 8.670265 11.353872 6.571968 7.222962 38 H 6.780588 10.751071 12.671873 7.974061 8.718152 39 H 7.115263 9.735190 9.797368 5.807160 7.434020 40 H 4.912883 7.366742 8.021928 3.651009 5.615950 41 H 6.573623 4.512091 2.588929 2.240881 3.710264 42 H 8.869800 4.502198 2.592353 5.981275 6.044415 43 H 7.347676 2.554065 4.505233 5.760737 5.401279 44 H 4.135038 2.330433 6.127811 3.358908 2.077028 45 H 3.528567 3.861684 6.737911 2.719152 2.041217 46 H 4.214381 4.655926 5.523095 2.601612 5.155405 47 H 3.473397 4.392225 6.613758 3.931064 5.953213 48 H 4.613678 3.484741 4.916323 3.335424 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441885 6.403685 0.000000 9 N 9.104539 11.182886 7.626750 0.000000 10 C 1.319754 1.359458 5.723259 9.871135 0.000000 11 C 2.204434 1.319379 5.634071 11.260342 2.086133 12 C 2.432266 3.600478 3.344658 9.971316 3.469395 13 C 3.305747 4.368197 2.961317 9.982310 4.271639 14 C 4.623509 5.865007 2.476133 10.041736 5.719103 15 C 5.743362 6.869824 3.183133 10.375418 6.752332 16 C 4.730917 6.420706 1.301996 8.886628 5.989524 17 C 6.040647 8.046855 2.304972 7.760694 7.359117 18 C 5.239371 7.352380 1.379460 6.863597 6.542333 19 C 8.177820 10.315083 6.484462 1.159420 9.030531 20 C 5.602624 7.831882 2.463179 5.388914 6.823785 21 C 6.480128 8.736956 3.725846 4.831307 7.663582 22 C 7.191459 9.445648 4.870805 3.508375 8.264808 23 C 7.127207 9.330755 5.081004 2.595465 8.101607 24 C 6.334667 8.484049 4.247695 3.511229 7.305481 25 C 5.522240 7.695711 2.868431 4.834146 6.626542 26 C 4.020043 4.286152 4.427754 11.329732 4.613304 27 C 4.367111 4.326188 5.198901 11.513030 4.689716 28 C 5.435673 4.868483 6.550223 12.830373 5.513518 29 C 6.128853 5.347117 7.216629 13.909482 6.199098 30 C 5.887622 5.310856 6.686542 13.767511 6.141258 31 C 4.901445 4.801148 5.354350 12.542145 5.398320 32 H 2.098379 2.150394 6.350514 9.574672 1.080539 33 H 3.232474 2.146914 6.115714 12.202436 3.146020 34 H 3.212644 4.941429 1.960331 8.143958 4.318761 35 H 5.104882 6.114232 3.317385 10.935156 6.144795 36 H 6.909199 8.944478 3.347115 7.715658 8.217014 37 H 6.837676 9.056085 4.064109 5.635126 8.049737 38 H 8.006656 10.246883 5.828341 3.487885 9.050225 39 H 6.605244 8.632673 4.888552 3.493141 7.450525 40 H 5.141982 7.194498 2.523620 5.648772 6.215539 41 H 4.151460 4.379169 4.951122 10.715898 4.478993 42 H 7.066586 6.056266 8.291729 14.913559 7.010186 43 H 6.685193 5.999114 7.442728 14.673230 6.918184 44 H 3.256687 3.977596 4.043259 10.887888 4.123885 45 H 2.505036 4.191721 2.731818 9.124697 3.742362 46 H 5.631632 6.881603 3.003818 9.653041 6.619975 47 H 6.647475 7.870045 3.484800 10.568174 7.721677 48 H 6.080328 6.861179 4.186356 11.334210 6.941868 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336630 1.553672 0.000000 14 C 4.762018 2.550964 1.564250 0.000000 15 C 5.833515 3.921583 2.559086 1.535411 0.000000 16 C 5.437226 2.966185 2.521810 1.506225 2.487757 17 C 7.211973 4.770222 4.811726 3.916946 4.686610 18 C 6.651803 4.352378 4.260635 3.669832 4.361312 19 C 10.305134 8.899070 8.902486 8.914160 9.277626 20 C 7.349493 5.317517 5.267855 4.932934 5.495868 21 C 8.317114 6.335218 6.496782 6.138646 6.788373 22 C 9.185902 7.409309 7.560832 7.335595 7.902869 23 C 9.189380 7.607929 7.598929 7.531708 7.942832 24 C 8.321109 6.784884 6.581409 6.591856 6.877738 25 C 7.358426 5.597853 5.332402 5.232009 5.567015 26 C 3.216629 2.511575 1.526218 2.538022 3.006113 27 C 3.580943 3.564144 2.532107 3.629930 3.685473 28 C 4.220044 4.699073 3.806068 4.780683 4.691500 29 C 4.542595 5.060203 4.349726 5.134363 5.134204 30 C 4.255349 4.381188 3.848757 4.428260 4.667721 31 C 3.599614 3.107414 2.563106 3.124956 3.631341 32 H 3.129123 4.455197 5.201338 6.626719 7.605985 33 H 1.080602 2.859967 3.521823 4.816887 5.830562 34 H 4.312282 2.637339 1.925017 2.510563 3.102121 35 H 4.890795 2.755436 2.167088 1.092521 2.155600 36 H 8.137376 5.728427 5.870727 4.953822 5.686769 37 H 8.555233 6.479460 6.781950 6.302903 7.068885 38 H 10.013917 8.261035 8.516904 8.265687 8.884568 39 H 8.574038 7.250954 6.928460 7.068246 7.214766 40 H 6.824498 5.132193 4.629161 4.609158 4.786266 41 H 3.866253 3.800716 2.722467 3.871720 3.835265 42 H 5.366250 6.104459 5.432530 6.186610 6.103300 43 H 4.921765 5.064281 4.697788 5.102221 5.381305 44 H 2.748687 1.090823 2.189077 2.815711 4.233322 45 H 3.312150 1.090551 2.180856 2.756627 4.192758 46 H 5.999124 4.214094 2.776108 2.167617 1.091814 47 H 6.795988 4.718351 3.511372 2.173254 1.092585 48 H 5.799674 4.243672 2.823013 2.173455 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614952 5.704188 0.000000 20 C 3.596192 2.537575 1.474789 4.229500 0.000000 21 C 4.717046 3.035908 2.503715 3.720471 1.399704 22 C 5.972913 4.412314 3.775664 2.453975 2.420678 23 C 6.317337 5.203706 4.268155 1.436046 2.793456 24 C 5.537445 4.938050 3.764285 2.455228 2.420246 25 C 4.154598 3.755565 2.486373 3.722111 1.399242 26 C 3.866637 6.242939 5.753667 10.278329 6.758715 27 C 4.884786 7.246046 6.565727 10.526852 7.380036 28 C 6.140779 8.539155 7.919683 11.864970 8.761945 29 C 6.585648 8.989621 8.556582 12.904594 9.549831 30 C 5.872361 8.207763 7.956098 12.711692 9.085127 31 C 4.525011 6.841375 6.597614 11.465422 7.750609 32 H 6.780048 7.966959 7.062578 8.828968 7.132815 33 H 5.700983 7.616100 7.188859 11.217047 8.037713 34 H 2.481469 4.224681 3.204923 7.087585 3.796197 35 H 2.119681 4.264086 4.328119 9.794121 5.699111 36 H 3.490837 1.079674 2.207518 6.609677 2.938114 37 H 4.822420 2.754805 2.728488 4.585926 2.160050 38 H 6.860748 5.079424 4.649799 2.673079 3.404079 39 H 6.179344 5.874713 4.633345 2.675293 3.403526 40 H 3.775076 4.020379 2.684437 4.596281 2.149502 41 H 4.907964 7.152627 6.297682 9.772811 6.925313 42 H 7.651335 10.057702 9.634829 13.924531 10.622260 43 H 6.514099 8.762513 8.651960 13.599463 9.855857 44 H 3.363603 5.099489 4.955992 9.799464 6.064725 45 H 2.570061 3.919322 3.501427 8.039241 4.420377 46 H 2.772231 4.812525 4.207002 8.592377 5.106190 47 H 2.698701 4.503836 4.416058 9.461389 5.608322 48 H 3.440159 5.718011 5.414206 10.252385 6.540129 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787969 2.408520 1.386191 0.000000 26 C 8.012319 9.052140 9.014310 7.922926 6.718118 27 C 8.692139 9.598377 9.362281 8.159000 7.080246 28 C 10.075369 10.982265 10.724392 9.501491 8.446407 29 C 10.825144 11.831694 11.701231 10.534187 9.397794 30 C 10.295007 11.401538 11.433198 10.360114 9.134939 31 C 8.937165 10.067615 10.158345 9.135136 7.878165 32 H 7.880264 8.311944 8.044934 7.305210 6.819318 33 H 9.037150 9.991918 10.050005 9.160538 8.115494 34 H 5.110732 5.994685 5.835175 4.726564 3.549367 35 H 6.792850 8.061729 8.388438 7.536651 6.163745 36 H 2.942334 4.260802 5.270696 5.277382 4.277880 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405552 3.871895 39 H 3.871037 3.405687 2.155060 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256299 9.047659 8.679517 7.423653 6.446595 42 H 11.903498 12.899096 12.741056 11.554604 10.439821 43 H 11.018192 12.176878 12.292358 11.266022 10.008221 44 H 7.000142 8.154186 8.478693 7.726741 6.501430 45 H 5.336873 6.428472 6.730355 6.030511 4.854743 46 H 6.465616 7.451440 7.321033 6.159137 4.928324 47 H 6.815409 7.970557 8.111154 7.135678 5.820608 48 H 7.845767 8.947517 8.940207 7.825692 6.543629 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381922 1.390372 0.000000 31 C 1.394708 2.379140 2.721585 2.393541 1.384112 32 H 5.588962 5.528918 6.322385 7.096221 7.144132 33 H 3.023814 3.480642 3.855728 3.864068 3.446802 34 H 3.197693 3.607134 4.991970 5.875995 5.636104 35 H 2.754822 4.036848 4.995663 5.051040 4.095079 36 H 7.296105 8.320884 9.608740 10.028326 9.201682 37 H 8.305307 9.125399 10.493548 11.128373 10.474040 38 H 10.022491 10.613271 11.997758 12.816789 12.340954 39 H 8.154239 8.206742 9.497232 10.623160 10.590186 40 H 5.914911 6.162779 7.507615 8.508309 8.336448 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742118 3.978627 4.912107 4.969494 4.043580 45 H 3.460851 4.470140 5.690292 6.118079 5.425901 46 H 3.332961 3.680906 4.777379 5.484314 5.256250 47 H 4.013247 4.746122 5.673329 5.998708 5.435542 48 H 2.670728 3.206783 3.962170 4.280349 3.887624 31 32 33 34 35 31 C 0.000000 32 H 6.439364 0.000000 33 H 2.994053 4.160184 0.000000 34 H 4.436750 4.953786 4.880517 0.000000 35 H 2.819287 7.125995 4.743062 3.509943 0.000000 36 H 7.838010 8.775846 8.548817 5.263601 5.209433 37 H 9.094852 8.332814 9.212038 5.639289 6.803572 38 H 10.992841 9.053435 10.825967 7.014364 8.929199 39 H 9.440666 7.361009 9.436514 5.011188 8.075681 40 H 7.137034 6.476342 7.538074 2.776214 5.624053 41 H 3.366583 5.174872 4.046726 3.163917 4.519903 42 H 3.386850 7.860326 4.626232 6.928847 6.059034 43 H 2.134960 7.939557 3.984800 6.557970 4.567209 44 H 2.809862 5.157839 2.720547 3.624604 2.575046 45 H 4.109253 4.588659 3.807001 2.528589 3.066315 46 H 4.263248 7.366496 6.151102 2.671092 3.060888 47 H 4.439925 8.572586 6.761854 3.919018 2.516868 48 H 3.085717 7.837835 5.633261 3.762642 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338268 0.000000 38 H 4.727926 2.459891 0.000000 39 H 6.287893 4.955361 4.299528 0.000000 40 H 4.742979 4.295670 4.955472 2.474565 0.000000 41 H 8.228338 8.801312 10.084828 7.368851 5.484624 42 H 11.092427 12.211514 13.888534 11.603246 9.530786 43 H 9.706872 11.113057 13.084251 11.548870 9.251649 44 H 5.990027 6.998964 8.950053 8.253367 6.082941 45 H 4.825416 5.436171 7.239979 6.608363 4.563943 46 H 5.823890 6.904147 8.479695 6.379539 4.038247 47 H 5.396285 7.008743 8.906544 7.545431 5.146851 48 H 6.716032 8.127195 9.938994 8.087323 5.699848 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950665 2.521031 0.000000 44 H 4.460322 5.965951 4.524026 0.000000 45 H 4.538966 7.172950 6.080330 1.773376 0.000000 46 H 3.519523 6.445627 6.091322 4.761690 4.401849 47 H 4.914025 6.919829 6.017097 4.919067 4.847804 48 H 3.562776 5.182934 4.587408 4.429213 4.751772 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773574 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729500 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5814809163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5390301022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000025 0.000000 -0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3671 3581. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000159 0.000000293 0.000000259 2 9 0.000000144 0.000000984 0.000000812 3 9 -0.000000518 0.000000863 0.000000233 4 8 -0.000000346 0.000000000 0.000000011 5 7 0.000000313 -0.000000622 0.000000433 6 7 -0.000000008 0.000000483 0.000000841 7 7 0.000000200 0.000000085 0.000000998 8 7 0.000000075 -0.000000349 -0.000000080 9 7 0.000000025 -0.000002454 -0.000000938 10 6 0.000001253 -0.000001250 0.000000160 11 6 0.000000913 0.000000333 0.000000288 12 6 0.000000533 0.000000586 0.000000289 13 6 0.000000173 0.000000059 0.000000630 14 6 -0.000000908 0.000000347 -0.000000226 15 6 -0.000000249 0.000000693 -0.000000348 16 6 0.000000421 0.000000582 0.000000033 17 6 0.000000142 -0.000000129 0.000000054 18 6 -0.000000166 -0.000000187 -0.000000301 19 6 -0.000000357 -0.000001171 -0.000001390 20 6 -0.000000298 -0.000000604 -0.000000503 21 6 -0.000000139 -0.000000909 -0.000000440 22 6 -0.000000129 -0.000001334 -0.000000282 23 6 -0.000000030 -0.000001663 -0.000000716 24 6 0.000000007 -0.000001264 -0.000001050 25 6 -0.000000240 -0.000000628 -0.000000801 26 6 -0.000000204 0.000000822 0.000000243 27 6 -0.000000274 0.000000678 0.000000027 28 6 0.000000396 0.000000795 -0.000000266 29 6 -0.000000443 0.000001209 0.000000756 30 6 0.000000102 0.000001300 0.000000422 31 6 0.000000143 0.000000710 0.000000553 32 1 0.000000603 -0.000000806 0.000000446 33 1 0.000000445 0.000000346 0.000000959 34 1 -0.000000178 0.000000109 -0.000000524 35 1 0.000000095 0.000000573 0.000000302 36 1 0.000000001 -0.000000210 -0.000000047 37 1 0.000000210 -0.000000932 -0.000000316 38 1 0.000000086 -0.000001526 -0.000000669 39 1 -0.000000380 -0.000001160 -0.000001024 40 1 -0.000000367 -0.000000528 -0.000000597 41 1 -0.000000197 0.000000292 -0.000000090 42 1 -0.000000059 0.000001383 0.000000493 43 1 0.000000162 0.000001444 0.000000903 44 1 0.000000385 0.000000305 0.000000868 45 1 0.000000320 -0.000000190 0.000000173 46 1 -0.000000527 0.000000495 -0.000000367 47 1 -0.000000477 0.000001030 -0.000000186 48 1 -0.000000494 0.000001117 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002454 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000544 RMS 0.000000137 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 DE= -1.59D-10 DEPred=-2.63D-11 R= 6.06D+00 Trust test= 6.06D+00 RLast= 6.82D-05 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00256 0.00298 0.00459 0.00574 Eigenvalues --- 0.00829 0.01030 0.01406 0.01599 0.01788 Eigenvalues --- 0.01932 0.01951 0.01987 0.02061 0.02096 Eigenvalues --- 0.02127 0.02158 0.02175 0.02185 0.02206 Eigenvalues --- 0.02211 0.02220 0.02229 0.02244 0.02246 Eigenvalues --- 0.02265 0.02284 0.02294 0.02422 0.02470 Eigenvalues --- 0.02615 0.03048 0.03130 0.03893 0.04519 Eigenvalues --- 0.04808 0.05151 0.05374 0.05600 0.05635 Eigenvalues --- 0.05851 0.05986 0.06220 0.06429 0.06831 Eigenvalues --- 0.08098 0.08149 0.08579 0.09500 0.11770 Eigenvalues --- 0.13694 0.15077 0.15285 0.15667 0.15736 Eigenvalues --- 0.15966 0.15985 0.15996 0.16008 0.16017 Eigenvalues --- 0.16021 0.16033 0.16147 0.16333 0.17263 Eigenvalues --- 0.18591 0.20046 0.20737 0.21668 0.22014 Eigenvalues --- 0.22729 0.23044 0.23094 0.23445 0.23905 Eigenvalues --- 0.24535 0.24696 0.24799 0.25053 0.25291 Eigenvalues --- 0.25424 0.25838 0.25997 0.26313 0.28395 Eigenvalues --- 0.29302 0.29741 0.30367 0.30953 0.31403 Eigenvalues --- 0.33243 0.33747 0.34341 0.34544 0.34655 Eigenvalues --- 0.34720 0.34815 0.35021 0.35389 0.35433 Eigenvalues --- 0.35507 0.35529 0.35599 0.35674 0.35775 Eigenvalues --- 0.35912 0.36168 0.36374 0.36728 0.37232 Eigenvalues --- 0.37919 0.40150 0.41092 0.42372 0.42865 Eigenvalues --- 0.44110 0.44739 0.45631 0.45911 0.46356 Eigenvalues --- 0.46916 0.47368 0.47737 0.47891 0.48561 Eigenvalues --- 0.48853 0.49800 0.50805 0.51672 0.52613 Eigenvalues --- 0.53008 0.53788 0.55935 0.58743 0.59197 Eigenvalues --- 0.64131 0.69968 1.27895 Eigenvalue 1 is 2.65D-08 Eigenvector: D63 D13 D65 D67 D14 1 -0.23509 0.23164 -0.22331 -0.21751 0.21715 D34 D33 D31 D37 D15 1 0.21242 0.20756 0.20549 0.20429 0.20345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.36757983D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.38721 0.48620 0.07974 0.04684 0.00001 Iteration 1 RMS(Cart)= 0.00069461 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 -0.00001 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00002 0.00002 3.24823 R3 2.56252 0.00000 0.00000 0.00003 0.00002 2.56254 R4 2.53651 0.00000 0.00000 -0.00005 -0.00004 2.53646 R5 2.64963 0.00000 0.00000 -0.00007 -0.00007 2.64956 R6 1.83772 0.00000 0.00000 -0.00003 -0.00003 1.83769 R7 2.55477 0.00000 0.00000 -0.00007 -0.00006 2.55471 R8 2.54331 0.00000 0.00000 0.00004 0.00004 2.54335 R9 2.73141 0.00000 0.00000 -0.00001 -0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00001 0.00001 2.49399 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 -0.00003 -0.00003 2.49324 R13 2.46042 0.00000 0.00000 0.00003 0.00003 2.46045 R14 2.60680 0.00000 0.00000 -0.00001 -0.00001 2.60679 R15 2.19099 0.00000 0.00000 0.00001 0.00001 2.19099 R16 2.04192 0.00000 0.00000 -0.00001 -0.00001 2.04191 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00004 0.00004 2.93605 R19 2.06136 0.00000 0.00000 -0.00003 -0.00003 2.06133 R20 2.06084 0.00000 0.00000 -0.00001 -0.00001 2.06083 R21 2.95600 0.00000 0.00000 0.00003 0.00003 2.95603 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 -0.00001 -0.00001 2.90150 R24 2.84635 0.00000 0.00000 0.00002 0.00002 2.84637 R25 2.06457 0.00000 0.00000 -0.00001 -0.00002 2.06455 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06468 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00003 0.00003 2.78698 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00002 0.00002 2.64508 R34 2.64418 0.00000 0.00000 0.00001 0.00001 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04968 0.00000 0.00000 -0.00001 -0.00001 2.04967 R37 2.64415 0.00000 0.00000 0.00003 0.00002 2.64417 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00001 0.00001 2.64307 R40 2.61952 0.00000 0.00000 0.00001 0.00001 2.61954 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 -0.00001 -0.00001 2.63337 R44 2.63562 0.00000 0.00000 -0.00002 -0.00002 2.63560 R45 2.61835 0.00000 0.00000 0.00002 0.00002 2.61836 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00002 0.00002 2.61774 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00001 0.00001 2.04691 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00002 0.00002 1.56242 A2 1.86624 0.00000 0.00000 0.00002 0.00002 1.86626 A3 1.91282 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.10773 0.00000 -0.00001 0.00004 0.00004 2.10777 A5 2.26041 0.00000 0.00000 -0.00001 -0.00001 2.26040 A6 1.78667 0.00000 0.00000 0.00002 0.00002 1.78669 A7 1.78515 0.00000 0.00000 0.00002 0.00002 1.78517 A8 1.95873 0.00000 0.00000 -0.00001 -0.00001 1.95872 A9 2.01091 0.00000 0.00000 -0.00003 -0.00003 2.01088 A10 2.12208 0.00000 0.00000 0.00001 0.00001 2.12210 A11 2.15017 0.00000 0.00000 0.00001 0.00001 2.15018 A12 1.92920 0.00000 0.00000 -0.00002 -0.00002 1.92918 A13 2.14409 0.00000 0.00000 -0.00005 -0.00005 2.14404 A14 2.20988 0.00000 0.00000 0.00008 0.00008 2.20996 A15 1.95481 0.00000 0.00000 -0.00002 -0.00002 1.95479 A16 1.90520 0.00000 0.00000 0.00001 0.00001 1.90522 A17 1.85636 0.00000 0.00000 -0.00002 -0.00003 1.85634 A18 1.92897 0.00000 0.00000 -0.00002 -0.00002 1.92895 A19 1.91796 0.00000 0.00001 0.00005 0.00006 1.91801 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91615 0.00000 0.00000 0.00004 0.00004 1.91619 A22 1.92927 0.00000 0.00000 -0.00004 -0.00005 1.92922 A23 1.86726 0.00000 0.00000 -0.00004 -0.00004 1.86721 A24 1.91641 0.00000 0.00000 0.00002 0.00002 1.91643 A25 1.90704 0.00000 0.00000 -0.00003 -0.00003 1.90701 A26 1.92706 0.00000 0.00000 0.00006 0.00006 1.92712 A27 1.94248 0.00000 0.00000 -0.00003 -0.00003 1.94244 A28 1.92716 0.00000 0.00000 -0.00001 -0.00001 1.92715 A29 1.88483 0.00000 0.00000 0.00005 0.00005 1.88488 A30 1.91544 0.00000 0.00000 0.00001 0.00002 1.91546 A31 1.90344 0.00000 0.00000 -0.00001 -0.00001 1.90342 A32 1.88934 0.00000 0.00000 -0.00002 -0.00002 1.88932 A33 1.92059 0.00000 0.00000 0.00003 0.00003 1.92062 A34 1.92757 0.00000 0.00000 -0.00002 -0.00002 1.92756 A35 1.92814 0.00000 0.00000 -0.00003 -0.00003 1.92811 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89977 A37 1.89525 0.00000 0.00000 0.00002 0.00002 1.89527 A38 1.89180 0.00000 0.00000 -0.00001 -0.00001 1.89178 A39 1.98442 0.00000 0.00000 -0.00001 -0.00001 1.98441 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0.00000 -3.13852 D30 0.92969 0.00000 -0.00002 -0.00057 -0.00060 0.92910 D31 3.05418 0.00000 -0.00003 -0.00058 -0.00061 3.05357 D32 -1.11307 0.00000 -0.00003 -0.00052 -0.00055 -1.11361 D33 3.05819 0.00000 -0.00002 -0.00059 -0.00061 3.05758 D34 -1.10051 0.00000 -0.00003 -0.00060 -0.00063 -1.10113 D35 1.01543 0.00000 -0.00003 -0.00054 -0.00056 1.01487 D36 -1.12961 0.00000 -0.00002 -0.00057 -0.00059 -1.13019 D37 0.99488 0.00000 -0.00003 -0.00058 -0.00060 0.99428 D38 3.11082 0.00000 -0.00002 -0.00052 -0.00054 3.11028 D39 -1.03088 0.00000 0.00000 -0.00006 -0.00006 -1.03095 D40 1.10092 0.00000 0.00000 -0.00007 -0.00007 1.10085 D41 -3.11962 0.00000 0.00000 -0.00006 -0.00006 -3.11968 D42 3.13567 0.00000 0.00000 -0.00010 -0.00010 3.13557 D43 -1.01571 0.00000 0.00000 -0.00011 -0.00011 -1.01582 D44 1.04694 0.00000 0.00000 -0.00010 -0.00010 1.04684 D45 1.03181 0.00000 0.00000 -0.00011 -0.00011 1.03170 D46 -3.11957 0.00000 0.00000 -0.00012 -0.00012 -3.11969 D47 -1.05692 0.00000 0.00000 -0.00011 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0.00000 0.00002 0.00002 3.13228 D122 0.00124 0.00000 0.00000 0.00002 0.00002 0.00126 D123 -0.00867 0.00000 0.00000 0.00002 0.00002 -0.00865 D124 -3.13970 0.00000 0.00000 0.00002 0.00002 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004398 0.000006 NO RMS Displacement 0.000695 0.000004 NO Predicted change in Energy=-9.880876D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989555 7.924670 6.668063 2 9 0 -2.028349 10.802515 2.837024 3 9 0 2.390801 9.503335 -0.018620 4 8 0 1.075001 8.397698 4.446615 5 7 0 1.120205 11.155514 5.092113 6 7 0 2.129091 10.892871 5.952798 7 7 0 2.734729 12.506533 4.487237 8 7 0 -0.506237 7.358096 6.483725 9 7 0 3.781595 4.285625 11.992096 10 6 0 3.068818 11.727396 5.549995 11 6 0 1.502832 12.112542 4.226613 12 6 0 -0.106972 10.393130 5.136606 13 6 0 -0.066120 9.168128 4.181796 14 6 0 -1.361629 8.310618 4.364167 15 6 0 -1.360736 7.093160 3.428611 16 6 0 -1.492627 7.853967 5.793521 17 6 0 -2.206111 7.239255 8.035907 18 6 0 -0.887127 7.011600 7.763474 19 6 0 2.994438 4.750259 11.278820 20 6 0 0.112736 6.436866 8.682716 21 6 0 -0.104701 6.412923 10.065233 22 6 0 0.834530 5.858318 10.919678 23 6 0 2.017279 5.324047 10.396684 24 6 0 2.250214 5.352202 9.017851 25 6 0 1.301999 5.905580 8.171561 26 6 0 0.050445 9.656705 2.740598 27 6 0 1.176182 9.341362 1.982196 28 6 0 1.295072 9.821983 0.688096 29 6 0 0.326813 10.619285 0.100140 30 6 0 -0.801871 10.940748 0.845709 31 6 0 -0.918625 10.458394 2.137786 32 1 0 4.028150 11.780809 6.044347 33 1 0 0.859584 12.484277 3.441920 34 1 0 0.938760 7.978543 5.313469 35 1 0 -2.220760 8.942358 4.126716 36 1 0 -2.753999 7.026014 8.941468 37 1 0 -1.005986 6.847019 10.484382 38 1 0 0.661738 5.844991 11.989695 39 1 0 3.168728 4.940037 8.615942 40 1 0 1.476756 5.924837 7.102334 41 1 0 1.956358 8.728536 2.413127 42 1 0 0.455993 10.978454 -0.913556 43 1 0 -1.591152 11.560759 0.437609 44 1 0 -0.943579 11.046314 4.885004 45 1 0 -0.222249 10.056467 6.167460 46 1 0 -0.474262 6.482250 3.610312 47 1 0 -2.250882 6.482272 3.596493 48 1 0 -1.354682 7.413747 2.384429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887000 0.000000 3 F 8.726519 5.419544 0.000000 4 O 4.656092 4.243195 4.784568 0.000000 5 N 5.460046 3.888885 5.519393 2.832712 0.000000 6 N 5.960064 5.196203 6.136541 3.099288 1.351892 7 N 7.649634 5.321071 5.425885 4.431577 2.190392 8 N 2.553792 5.242069 7.434741 2.780450 4.359161 9 N 9.350746 12.650718 13.168756 9.009389 10.093966 10 C 7.239799 5.847797 6.034536 4.034804 2.081777 11 C 6.609122 4.014520 5.061468 3.745865 1.345881 12 C 4.092424 3.024461 5.797151 2.419689 1.445397 13 C 4.034127 2.886170 4.877737 1.402087 2.487116 14 C 2.847285 2.997705 5.891700 2.439579 3.844846 15 C 3.720015 3.815101 5.636166 2.944650 5.042323 16 C 1.735113 4.209728 7.182090 2.950001 4.268381 17 C 1.718888 6.305300 9.546364 4.999070 5.921772 18 C 2.540438 6.320074 8.804235 4.095457 5.323305 19 C 8.194152 11.537856 12.271441 7.979165 9.100296 20 C 3.987053 7.603634 9.502950 4.766064 6.014404 21 C 4.706222 8.672713 10.838001 6.074528 6.980293 22 C 6.080269 9.898003 11.634195 6.957501 7.880508 23 C 6.762709 10.174929 11.228737 6.763027 7.934055 24 C 6.292398 9.285184 9.945325 5.617150 7.096955 25 C 4.975406 7.970475 9.011570 4.487471 6.089159 26 C 5.259898 2.375619 3.621336 2.354847 2.986710 27 C 6.427887 3.624185 2.346231 2.640852 3.600813 28 C 7.597225 4.077311 1.342239 4.025356 4.604807 29 C 7.835614 3.615369 2.349361 4.938327 5.082991 30 C 6.912488 2.342796 3.606435 4.791270 4.666095 31 C 5.588552 1.356039 4.063807 3.681264 3.656618 32 H 8.031626 6.922800 6.680372 4.766474 3.123121 33 H 6.783353 3.396230 4.817258 4.213780 2.134636 34 H 4.155656 4.786578 5.732765 0.972465 3.189837 35 H 2.843445 2.271676 6.226154 3.355745 4.122147 36 H 2.455899 7.214761 10.624937 6.061886 6.846880 37 H 4.433979 8.670251 11.353732 6.571890 7.222215 38 H 6.780618 10.751047 12.671732 7.974030 8.717138 39 H 7.115246 9.735202 9.797169 5.807100 7.432763 40 H 4.912825 7.366843 8.021790 3.650930 5.614989 41 H 6.573639 4.512092 2.588909 2.240830 3.710301 42 H 8.870081 4.502195 2.592367 5.981212 6.044881 43 H 7.348144 2.554069 4.505229 5.760681 5.401859 44 H 4.136421 2.330319 6.127349 3.358871 2.077023 45 H 3.528901 3.861397 6.738069 2.719499 2.041191 46 H 4.213919 4.655948 5.523105 2.601645 5.155332 47 H 3.472851 4.392131 6.613705 3.931038 5.953176 48 H 4.613390 3.484597 4.916266 3.335286 5.239984 6 7 8 9 10 6 N 0.000000 7 N 2.262426 0.000000 8 N 4.440887 6.402830 0.000000 9 N 9.102725 11.180438 7.626777 0.000000 10 C 1.319761 1.359458 5.722207 9.868571 0.000000 11 C 2.204430 1.319365 5.633442 11.258602 2.086142 12 C 2.432261 3.600475 3.344485 9.970974 3.469409 13 C 3.306076 4.368409 2.961216 9.982211 4.271962 14 C 4.623517 5.865237 2.476191 10.041844 5.719215 15 C 5.743537 6.870089 3.183408 10.375891 6.752582 16 C 4.730449 6.420537 1.302012 8.886665 5.989118 17 C 6.040052 8.046687 2.304986 7.760669 7.358535 18 C 5.238357 7.351589 1.379454 6.863611 6.541232 19 C 8.176003 10.312752 6.484479 1.159424 9.028035 20 C 5.601261 7.830565 2.463199 5.388912 6.822175 21 C 6.478571 8.735473 3.725826 4.831303 7.661737 22 C 7.189750 9.443824 4.870797 3.508367 8.262664 23 C 7.125477 9.328688 5.081017 2.595472 8.099322 24 C 6.333106 8.482080 4.247755 3.511246 7.303372 25 C 5.520875 7.694124 2.868502 4.834164 6.624787 26 C 4.020834 4.286916 4.427697 11.329616 4.614222 27 C 4.368168 4.326962 5.198812 11.512895 4.690886 28 C 5.436863 4.869589 6.550174 12.830218 5.514965 29 C 6.129980 5.348493 7.216612 13.909328 6.200598 30 C 5.888564 5.312245 6.686556 13.767381 6.142585 31 C 4.902210 4.802269 5.354354 12.542033 5.399374 32 H 2.098389 2.150397 6.349339 9.571536 1.080535 33 H 3.232450 2.146940 6.115209 12.200884 3.146039 34 H 3.212310 4.940735 1.960222 8.143920 4.318216 35 H 5.104927 6.114752 3.317374 10.935156 6.145063 36 H 6.908640 8.944407 3.347120 7.715572 8.216464 37 H 6.836145 9.054767 4.064013 5.635147 8.047999 38 H 8.004895 10.245014 5.828323 3.487855 9.048009 39 H 6.603743 8.630552 4.888632 3.493176 7.448373 40 H 5.140850 7.193049 2.523721 5.648812 6.214025 41 H 4.152524 4.379619 4.950985 10.715764 4.480030 42 H 7.067772 6.057741 8.291722 14.913398 7.011794 43 H 6.686075 6.000602 7.442778 14.673110 6.919507 44 H 3.256537 3.977488 4.043530 10.887836 4.123763 45 H 2.504886 4.191622 2.731644 9.124679 3.742244 46 H 5.631897 6.881759 3.004103 9.653590 6.620222 47 H 6.647536 7.870291 3.485250 10.568926 7.721833 48 H 6.080645 6.861600 4.186549 11.334627 6.942315 11 12 13 14 15 11 C 0.000000 12 C 2.525061 0.000000 13 C 3.336644 1.553693 0.000000 14 C 4.762215 2.551016 1.564265 0.000000 15 C 5.833611 3.921603 2.559064 1.535405 0.000000 16 C 5.437227 2.966298 2.521824 1.506234 2.487775 17 C 7.212205 4.770666 4.811890 3.916968 4.686490 18 C 6.651383 4.352450 4.260644 3.669862 4.361422 19 C 10.303481 8.898738 8.902378 8.914253 9.278066 20 C 7.348640 5.317442 5.267832 4.933007 5.496131 21 C 8.316207 6.335094 6.496728 6.138670 6.788601 22 C 9.184719 7.409107 7.560758 7.335640 7.903172 23 C 9.187932 7.607659 7.598838 7.531791 7.943223 24 C 8.319660 6.784641 6.581347 6.591996 6.878190 25 C 7.357263 5.597701 5.332372 5.232147 5.567412 26 C 3.216956 2.511565 1.526220 2.538086 3.006086 27 C 3.580998 3.564127 2.532106 3.629973 3.685441 28 C 4.220300 4.699062 3.806089 4.780773 4.691504 29 C 4.543195 5.060168 4.349732 5.134463 5.134208 30 C 4.256204 4.381160 3.848764 4.428370 4.667723 31 C 3.600397 3.107404 2.563109 3.125055 3.631320 32 H 3.129127 4.455209 5.201754 6.626835 7.606327 33 H 1.080601 2.859910 3.521532 4.817028 5.830449 34 H 4.311540 2.637246 1.924988 2.510624 3.102301 35 H 4.891338 2.755488 2.167136 1.092513 2.155580 36 H 8.137766 5.728979 5.870931 4.953846 5.686589 37 H 8.554506 6.479339 6.781850 6.302827 7.068970 38 H 10.012746 8.260830 8.516825 8.265713 8.884847 39 H 8.572412 7.250671 6.928395 7.068419 7.215289 40 H 6.823353 5.132049 4.629141 4.609331 4.786709 41 H 3.865995 3.800730 2.722471 3.871725 3.835202 42 H 5.366877 6.104424 5.432540 6.186716 6.103312 43 H 4.922779 5.064259 4.697801 5.102348 5.381321 44 H 2.748681 1.090809 2.189068 2.816038 4.233500 45 H 3.312135 1.090546 2.180913 2.756454 4.192688 46 H 5.999076 4.214197 2.776169 2.167636 1.091816 47 H 6.796129 4.718380 3.511352 2.173234 1.092580 48 H 5.799802 4.243581 2.822902 2.173428 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432124 0.000000 18 C 2.226416 1.365930 0.000000 19 C 7.736618 6.614929 5.704197 0.000000 20 C 3.596222 2.537565 1.474805 4.229493 0.000000 21 C 4.717041 3.035937 2.503737 3.720471 1.399717 22 C 5.972919 4.412326 3.775683 2.453972 2.420683 23 C 6.317360 5.203682 4.268161 1.436049 2.793446 24 C 5.537508 4.938017 3.764302 2.455236 2.420253 25 C 4.154662 3.755519 2.486380 3.722120 1.399247 26 C 3.866688 6.243109 5.753686 10.278207 6.758698 27 C 4.884781 7.246115 6.565685 10.526704 7.379971 28 C 6.140824 8.539268 7.919674 11.864809 8.761900 29 C 6.585737 8.989811 8.556619 12.904440 9.549820 30 C 5.872495 8.208038 7.956189 12.711566 9.085160 31 C 4.525143 6.841660 6.597708 11.465312 7.750645 32 H 6.779526 7.966055 7.061211 8.825922 7.130861 33 H 5.701113 7.616656 7.188673 11.215598 8.037095 34 H 2.481453 4.224740 3.204897 7.087528 3.796170 35 H 2.119673 4.264100 4.328096 9.794109 5.699107 36 H 3.490865 1.079674 2.207508 6.609599 2.938064 37 H 4.822338 2.754846 2.728470 4.585949 2.160038 38 H 6.860747 5.079466 4.649828 2.673063 3.404091 39 H 6.179424 5.874669 4.633361 2.675316 3.403535 40 H 3.775151 4.020294 2.684418 4.596306 2.149496 41 H 4.907895 7.152605 6.297578 9.772656 6.925203 42 H 7.651432 10.057897 9.634871 13.924372 10.622253 43 H 6.514277 8.762859 8.652098 13.599353 9.855927 44 H 3.364214 5.100576 4.956581 9.799448 6.065099 45 H 2.569960 3.919628 3.501505 8.039211 4.420434 46 H 2.772197 4.812302 4.207069 8.592886 5.106457 47 H 2.698783 4.503713 4.416306 9.462104 5.608780 48 H 3.440164 5.717918 5.414283 10.252766 6.540338 21 22 23 24 25 21 C 0.000000 22 C 1.385575 0.000000 23 C 2.407967 1.399236 0.000000 24 C 2.787070 2.424306 1.398653 0.000000 25 C 2.412923 2.787994 2.408522 1.386199 0.000000 26 C 8.012270 9.052065 9.014212 7.922855 6.718086 27 C 8.692060 9.598276 9.362151 8.158884 7.080160 28 C 10.075305 10.982168 10.724258 9.501372 8.446331 29 C 10.825099 11.831609 11.701112 10.534097 9.397757 30 C 10.294992 11.401480 11.433112 10.360066 9.134948 31 C 8.937154 10.067566 10.158270 9.135099 7.878180 32 H 7.877955 8.309269 8.042152 7.302723 6.817276 33 H 9.036562 9.991037 10.048776 9.159222 8.114461 34 H 5.110698 5.994647 5.835120 4.726524 3.549339 35 H 6.792771 8.061665 8.388423 7.536712 6.163815 36 H 2.942365 4.260795 5.270620 5.277275 4.277763 37 H 1.084638 2.134131 3.386335 3.871437 3.400330 38 H 2.147913 1.083961 2.155588 3.405576 3.871919 39 H 3.871069 3.405719 2.155074 1.084011 2.148122 40 H 3.393819 3.871562 3.392028 2.143678 1.083585 41 H 8.256195 9.047544 8.679368 7.423501 6.446458 42 H 11.903455 12.899012 12.740936 11.554514 10.439785 43 H 11.018207 12.176844 12.292295 11.266003 10.008265 44 H 7.000486 8.154402 8.478776 7.726814 6.501633 45 H 5.336840 6.428438 6.730350 6.030581 4.854854 46 H 6.465863 7.451782 7.321479 6.159648 4.928756 47 H 6.815828 7.971081 8.111799 7.136389 5.821236 48 H 7.845945 8.947765 8.940537 7.826081 6.543960 26 27 28 29 30 26 C 0.000000 27 C 1.393520 0.000000 28 C 2.406071 1.385579 0.000000 29 C 2.823997 2.428302 1.385246 0.000000 30 C 2.442501 2.786096 2.381941 1.390373 0.000000 31 C 1.394699 2.379114 2.721594 2.393533 1.384109 32 H 5.590055 5.530433 6.324250 7.098072 7.145673 33 H 3.023528 3.479790 3.854997 3.863875 3.447205 34 H 3.197654 3.607080 4.991924 5.875950 5.636074 35 H 2.754993 4.037002 4.995890 5.051289 4.095340 36 H 7.296317 8.320976 9.608880 10.028563 9.202025 37 H 8.305213 9.125282 10.493451 11.128289 10.473982 38 H 10.022407 10.613166 11.997655 12.816691 12.340880 39 H 8.154159 8.206613 9.497091 10.623051 10.590123 40 H 5.914891 6.162694 7.507544 8.508286 8.336477 41 H 2.145050 1.081634 2.146779 3.402978 3.867623 42 H 3.906959 3.403545 2.146337 1.083175 2.163020 43 H 3.409402 3.869058 3.378812 2.163064 1.083478 44 H 2.741820 3.978258 4.911678 4.969021 4.043158 45 H 3.460860 4.470281 5.690402 6.118055 5.425767 46 H 3.332999 3.680930 4.777416 5.484349 5.256287 47 H 4.013189 4.746064 5.673292 5.998656 5.435481 48 H 2.670599 3.206675 3.962114 4.280289 3.887543 31 32 33 34 35 31 C 0.000000 32 H 6.440542 0.000000 33 H 2.994494 4.160205 0.000000 34 H 4.436722 4.953356 4.879610 0.000000 35 H 2.819532 7.126218 4.743696 3.509969 0.000000 36 H 7.838363 8.774904 8.549599 5.263664 5.209468 37 H 9.094797 8.330589 9.211693 5.639213 6.803384 38 H 10.992777 9.050626 10.825143 7.014327 8.929105 39 H 9.440616 7.358523 9.434946 5.011149 8.075785 40 H 7.137067 6.474670 7.536961 2.776182 5.624176 41 H 3.366564 5.176335 4.045605 3.163855 4.520002 42 H 3.386845 7.862347 4.626074 6.928807 6.059292 43 H 2.134971 7.941063 3.985583 6.557952 4.567487 44 H 2.809533 5.157679 2.720593 3.624638 2.575427 45 H 4.109107 4.588508 3.806993 2.528835 3.065929 46 H 4.263275 7.366883 6.150758 2.671379 3.060892 47 H 4.439852 8.572790 6.761875 3.919267 2.516757 48 H 3.085588 7.838438 5.633075 3.762731 2.474329 36 37 38 39 40 36 H 0.000000 37 H 2.338412 0.000000 38 H 4.727977 2.459946 0.000000 39 H 6.287764 4.955390 4.299553 0.000000 40 H 4.742815 4.295658 4.955495 2.474593 0.000000 41 H 8.228322 8.801178 10.084718 7.368682 5.484469 42 H 11.092670 12.211434 13.888436 11.603135 9.530765 43 H 9.707304 11.113029 13.084197 11.548833 9.251715 44 H 5.991272 6.999358 8.950277 8.253339 6.083100 45 H 4.825819 5.436048 7.239916 6.608453 4.564096 46 H 5.823582 6.904247 8.480015 6.380136 4.038737 47 H 5.396068 7.008982 8.907038 7.546227 5.147518 48 H 6.715891 8.127239 9.939220 8.087784 5.700221 41 42 43 44 45 41 H 0.000000 42 H 4.287196 0.000000 43 H 4.950655 2.521017 0.000000 44 H 4.460035 5.965459 4.523640 0.000000 45 H 4.539245 7.172925 6.080130 1.773361 0.000000 46 H 3.519512 6.445665 6.091366 4.761909 4.401993 47 H 4.913952 6.919780 6.017044 4.919328 4.847690 48 H 3.562651 5.182893 4.587345 4.429156 4.751599 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773588 1.771982 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327403 0.0729567 0.0654681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5685024774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5260533399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000707 -0.000155 0.000078 Rot= 1.000000 0.000002 0.000004 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3660 3553. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2214 1160. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714743 A.U. after 7 cycles NFock= 7 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 -0.000000355 0.000006428 0.000008686 2 9 0.000008279 -0.000004289 -0.000000903 3 9 0.000012154 -0.000002785 -0.000008268 4 8 0.000025634 -0.000000010 -0.000002487 5 7 -0.000015577 0.000041663 -0.000006743 6 7 0.000025999 -0.000029199 -0.000009089 7 7 0.000026833 -0.000011342 -0.000018976 8 7 -0.000011326 0.000006977 -0.000009293 9 7 -0.000005991 0.000004538 -0.000007697 10 6 -0.000024361 0.000023398 0.000020825 11 6 -0.000017959 -0.000026496 0.000011406 12 6 0.000006103 -0.000014540 -0.000007257 13 6 -0.000014391 0.000007564 0.000002696 14 6 0.000016124 0.000007222 0.000003150 15 6 -0.000003493 -0.000001034 0.000000449 16 6 0.000003931 -0.000017030 0.000004048 17 6 0.000003861 -0.000002136 -0.000011339 18 6 0.000002772 -0.000004043 0.000013231 19 6 0.000003485 -0.000010968 0.000003263 20 6 0.000000356 0.000003402 -0.000001392 21 6 0.000003159 -0.000005752 -0.000014906 22 6 0.000005928 -0.000002137 -0.000008565 23 6 -0.000002777 0.000002882 0.000001929 24 6 -0.000007333 0.000001903 -0.000000094 25 6 -0.000001910 0.000003216 0.000008114 26 6 -0.000004390 0.000000630 -0.000000763 27 6 0.000012871 -0.000004381 -0.000008100 28 6 -0.000026420 0.000008507 0.000015237 29 6 0.000006332 -0.000000984 -0.000003273 30 6 0.000006247 -0.000000788 -0.000002737 31 6 -0.000017125 0.000012275 0.000005653 32 1 0.000003118 -0.000001519 0.000001045 33 1 0.000001432 0.000008581 0.000002735 34 1 -0.000003901 -0.000008102 0.000014929 35 1 -0.000002709 0.000008579 -0.000002835 36 1 -0.000002110 0.000000723 -0.000000945 37 1 -0.000000447 -0.000000756 0.000003646 38 1 0.000000334 -0.000000746 -0.000000603 39 1 -0.000001119 -0.000001383 0.000000317 40 1 0.000001219 -0.000002589 -0.000001673 41 1 -0.000001084 0.000002652 0.000001162 42 1 -0.000000282 0.000001006 0.000002825 43 1 -0.000000965 0.000000904 0.000002372 44 1 -0.000007826 0.000003493 0.000001731 45 1 0.000001131 -0.000003467 0.000001394 46 1 -0.000001004 0.000003748 -0.000000901 47 1 -0.000003146 -0.000003185 0.000000410 48 1 0.000000702 -0.000000628 -0.000002417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041663 RMS 0.000009806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024731 RMS 0.000004799 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 DE= 3.46D-08 DEPred=-9.88D-10 R=-3.51D+01 Trust test=-3.51D+01 RLast= 2.92D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00271 0.00285 0.00429 0.00635 Eigenvalues --- 0.00904 0.01021 0.01341 0.01577 0.01687 Eigenvalues --- 0.01780 0.01852 0.01985 0.02054 0.02077 Eigenvalues --- 0.02105 0.02155 0.02171 0.02186 0.02204 Eigenvalues --- 0.02212 0.02219 0.02224 0.02243 0.02245 Eigenvalues --- 0.02265 0.02275 0.02292 0.02354 0.02447 Eigenvalues --- 0.02527 0.02893 0.03215 0.03852 0.04394 Eigenvalues --- 0.04720 0.05005 0.05212 0.05460 0.05613 Eigenvalues --- 0.05832 0.05882 0.06034 0.06490 0.07571 Eigenvalues --- 0.07959 0.08142 0.08426 0.09240 0.11559 Eigenvalues --- 0.13526 0.14079 0.15404 0.15729 0.15766 Eigenvalues --- 0.15968 0.15988 0.15999 0.16008 0.16019 Eigenvalues --- 0.16021 0.16042 0.16112 0.16328 0.17499 Eigenvalues --- 0.18751 0.19199 0.20857 0.21748 0.22010 Eigenvalues --- 0.22609 0.22767 0.22997 0.23215 0.23777 Eigenvalues --- 0.24393 0.24440 0.24786 0.24982 0.25279 Eigenvalues --- 0.25428 0.25608 0.25912 0.26139 0.28124 Eigenvalues --- 0.29207 0.29336 0.30204 0.30885 0.31277 Eigenvalues --- 0.33168 0.33749 0.33999 0.34576 0.34579 Eigenvalues --- 0.34728 0.34795 0.35019 0.35377 0.35433 Eigenvalues --- 0.35498 0.35532 0.35585 0.35669 0.35766 Eigenvalues --- 0.35893 0.36176 0.36536 0.36563 0.37370 Eigenvalues --- 0.37745 0.40171 0.40731 0.42572 0.42798 Eigenvalues --- 0.43118 0.45030 0.45768 0.45910 0.46233 Eigenvalues --- 0.46923 0.47227 0.47777 0.48000 0.48589 Eigenvalues --- 0.48806 0.50389 0.50784 0.51922 0.52224 Eigenvalues --- 0.52736 0.53857 0.55844 0.57636 0.59267 Eigenvalues --- 0.64112 0.68827 1.27462 Eigenvalue 1 is 5.80D-08 Eigenvector: D65 D63 D67 D66 D64 1 -0.27992 -0.27818 -0.27351 -0.25652 -0.25479 D68 D76 D75 D18 D74 1 -0.25011 0.20179 0.20067 -0.19533 0.19225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.30115656D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01365 0.47090 0.50148 0.00911 0.00486 Iteration 1 RMS(Cart)= 0.00067684 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00001 0.00000 0.00001 3.27889 R2 3.24823 -0.00001 -0.00002 0.00000 -0.00002 3.24821 R3 2.56254 -0.00001 -0.00003 0.00000 -0.00002 2.56252 R4 2.53646 0.00002 0.00004 0.00000 0.00004 2.53651 R5 2.64956 0.00002 0.00007 0.00000 0.00007 2.64963 R6 1.83769 0.00002 0.00003 0.00000 0.00003 1.83772 R7 2.55471 0.00001 0.00006 0.00000 0.00006 2.55477 R8 2.54335 -0.00002 -0.00004 0.00000 -0.00004 2.54331 R9 2.73141 0.00000 0.00001 0.00000 0.00001 2.73141 R10 2.49399 0.00000 -0.00001 0.00000 -0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49324 0.00001 0.00003 0.00000 0.00003 2.49326 R13 2.46045 -0.00002 -0.00003 0.00000 -0.00003 2.46042 R14 2.60679 0.00000 0.00001 0.00000 0.00001 2.60680 R15 2.19099 -0.00001 -0.00001 0.00000 -0.00001 2.19099 R16 2.04191 0.00000 0.00001 0.00000 0.00001 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93605 -0.00001 -0.00004 0.00000 -0.00004 2.93601 R19 2.06133 0.00001 0.00003 0.00000 0.00003 2.06136 R20 2.06083 0.00000 0.00001 0.00000 0.00001 2.06084 R21 2.95603 -0.00001 -0.00003 0.00000 -0.00003 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00001 0.00000 0.00001 2.90151 R24 2.84637 0.00000 -0.00002 0.00000 -0.00002 2.84635 R25 2.06455 0.00001 0.00002 0.00000 0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00001 0.00000 0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78698 -0.00001 -0.00003 0.00000 -0.00003 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64508 -0.00001 -0.00002 0.00000 -0.00002 2.64506 R34 2.64419 -0.00001 -0.00001 0.00000 -0.00001 2.64418 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00001 0.00000 0.00000 2.04967 R37 2.64417 -0.00001 -0.00002 0.00000 -0.00002 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64307 -0.00001 -0.00001 0.00000 -0.00001 2.64306 R40 2.61954 -0.00001 -0.00001 0.00000 -0.00001 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63337 0.00001 0.00001 0.00000 0.00001 2.63338 R44 2.63560 0.00000 0.00002 0.00000 0.00002 2.63562 R45 2.61836 -0.00001 -0.00002 0.00000 -0.00002 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61774 -0.00001 -0.00002 0.00000 -0.00002 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04691 0.00000 -0.00001 0.00000 -0.00001 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56242 0.00000 -0.00002 0.00000 -0.00002 1.56240 A2 1.86626 0.00000 -0.00002 0.00000 -0.00002 1.86624 A3 1.91282 0.00000 -0.00001 0.00000 -0.00001 1.91282 A4 2.10777 0.00000 -0.00004 0.00000 -0.00004 2.10773 A5 2.26040 0.00000 0.00001 0.00000 0.00001 2.26041 A6 1.78669 0.00000 -0.00002 0.00000 -0.00002 1.78667 A7 1.78517 0.00000 -0.00002 0.00000 -0.00002 1.78515 A8 1.95872 0.00000 0.00001 0.00000 0.00001 1.95873 A9 2.01088 0.00000 0.00003 0.00000 0.00003 2.01091 A10 2.12210 0.00000 -0.00001 0.00000 -0.00001 2.12208 A11 2.15018 0.00000 -0.00001 0.00000 -0.00001 2.15017 A12 1.92918 0.00000 0.00002 0.00000 0.00002 1.92920 A13 2.14404 0.00000 0.00005 0.00000 0.00005 2.14409 A14 2.20996 -0.00001 -0.00007 0.00000 -0.00007 2.20988 A15 1.95479 -0.00001 0.00002 0.00000 0.00002 1.95481 A16 1.90522 0.00000 -0.00001 0.00000 -0.00001 1.90521 A17 1.85634 0.00001 0.00002 0.00000 0.00002 1.85636 A18 1.92895 0.00001 0.00002 0.00000 0.00003 1.92897 A19 1.91801 0.00000 -0.00006 0.00000 -0.00006 1.91795 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91619 -0.00001 -0.00004 0.00000 -0.00004 1.91615 A22 1.92922 0.00001 0.00004 0.00000 0.00005 1.92927 A23 1.86721 0.00000 0.00004 0.00000 0.00004 1.86726 A24 1.91643 0.00000 -0.00002 0.00000 -0.00002 1.91641 A25 1.90701 0.00000 0.00003 0.00000 0.00003 1.90705 A26 1.92712 -0.00001 -0.00006 0.00000 -0.00006 1.92706 A27 1.94244 0.00001 0.00003 0.00000 0.00003 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00001 1.92716 A29 1.88488 -0.00001 -0.00005 0.00000 -0.00005 1.88483 A30 1.91546 -0.00001 -0.00001 0.00000 -0.00001 1.91544 A31 1.90342 0.00000 0.00001 0.00000 0.00001 1.90344 A32 1.88932 0.00000 0.00002 0.00000 0.00002 1.88934 A33 1.92062 0.00000 -0.00003 0.00000 -0.00003 1.92059 A34 1.92756 0.00000 0.00001 0.00000 0.00001 1.92757 A35 1.92811 0.00000 0.00003 0.00000 0.00003 1.92814 A36 1.89977 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89527 0.00000 -0.00002 0.00000 -0.00002 1.89525 A38 1.89178 0.00000 0.00001 0.00000 0.00001 1.89180 A39 1.98441 0.00000 0.00001 0.00000 0.00001 1.98442 A40 2.14240 0.00000 0.00004 0.00000 0.00005 2.14244 A41 2.15631 0.00000 -0.00005 0.00000 -0.00005 2.15625 A42 1.92609 0.00000 0.00002 0.00000 0.00002 1.92611 A43 2.11170 0.00000 -0.00004 0.00000 -0.00004 2.11165 A44 2.24514 0.00000 0.00002 0.00000 0.00002 2.24516 A45 1.99303 0.00000 -0.00002 0.00000 -0.00002 1.99300 A46 2.08167 0.00000 -0.00001 0.00000 -0.00002 2.08165 A47 2.20843 0.00001 0.00004 0.00000 0.00004 2.20847 A48 2.11412 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09035 0.00000 0.00001 0.00000 0.00001 2.09037 A50 2.07871 0.00000 -0.00002 0.00000 -0.00002 2.07869 A51 2.10673 0.00000 0.00001 0.00000 0.00001 2.10674 A52 2.09894 0.00000 0.00003 0.00000 0.00003 2.09897 A53 2.07735 0.00000 -0.00005 0.00000 -0.00005 2.07730 A54 2.08901 0.00000 0.00001 0.00000 0.00001 2.08902 A55 2.10088 0.00000 -0.00001 0.00000 -0.00001 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09224 0.00000 0.00002 0.00000 0.00002 2.09227 A58 2.09474 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09620 0.00000 -0.00002 0.00000 -0.00002 2.09618 A60 2.08975 0.00000 0.00001 0.00000 0.00001 2.08977 A61 2.09321 0.00000 -0.00001 0.00000 -0.00001 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00001 0.00000 0.00001 2.10591 A64 2.08380 0.00000 0.00002 0.00000 0.00002 2.08381 A65 2.09347 0.00000 -0.00002 0.00000 -0.00002 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14014 -0.00001 -0.00001 0.00000 -0.00001 2.14013 A68 2.04446 0.00000 0.00002 0.00000 0.00002 2.04448 A69 2.09339 -0.00001 -0.00003 0.00000 -0.00003 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10220 0.00000 0.00003 0.00000 0.00003 2.10223 A72 2.07083 0.00000 -0.00001 0.00000 -0.00001 2.07082 A73 2.07575 0.00000 -0.00002 0.00000 -0.00002 2.07573 A74 2.13660 0.00001 0.00003 0.00000 0.00003 2.13663 A75 2.06337 0.00000 -0.00001 0.00000 -0.00001 2.06336 A76 2.09984 0.00000 0.00001 0.00000 0.00001 2.09984 A77 2.11998 0.00000 0.00001 0.00000 0.00001 2.11998 A78 2.08115 0.00000 0.00001 0.00000 0.00001 2.08116 A79 2.11963 0.00000 0.00001 0.00000 0.00001 2.11964 A80 2.08241 0.00000 -0.00002 0.00000 -0.00002 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05099 0.00001 0.00002 0.00000 0.00002 2.05102 A83 2.14741 0.00000 -0.00002 0.00000 -0.00002 2.14739 A84 3.14023 0.00000 0.00001 0.00000 0.00001 3.14024 A85 3.14365 0.00000 -0.00007 0.00000 -0.00007 3.14358 D1 -0.00043 0.00000 -0.00008 0.00000 -0.00008 -0.00050 D2 3.12881 0.00000 0.00012 0.00000 0.00012 3.12893 D3 0.00829 0.00000 0.00007 0.00000 0.00006 0.00835 D4 -3.11073 0.00000 0.00001 0.00000 0.00001 -3.11072 D5 1.21894 0.00000 0.00025 0.00001 0.00026 1.21921 D6 -0.89786 0.00000 0.00028 0.00001 0.00029 -0.89757 D7 -2.99677 0.00000 0.00029 0.00001 0.00031 -2.99646 D8 0.00620 0.00001 0.00021 0.00000 0.00021 0.00641 D9 3.08317 0.00000 -0.00035 0.00000 -0.00035 3.08282 D10 -0.00799 0.00000 -0.00009 0.00000 -0.00009 -0.00808 D11 3.13782 0.00000 0.00005 0.00000 0.00005 3.13787 D12 -3.07760 0.00001 0.00054 0.00000 0.00054 -3.07706 D13 0.06822 0.00001 0.00068 0.00000 0.00068 0.06890 D14 -1.60446 0.00001 0.00065 -0.00001 0.00063 -1.60383 D15 2.53672 0.00001 0.00061 -0.00002 0.00059 2.53731 D16 0.49122 0.00000 0.00061 -0.00002 0.00059 0.49181 D17 1.45820 0.00000 -0.00004 -0.00002 -0.00006 1.45814 D18 -0.68381 0.00000 -0.00008 -0.00002 -0.00010 -0.68391 D19 -2.72931 -0.00001 -0.00008 -0.00002 -0.00010 -2.72941 D20 -0.00264 -0.00002 -0.00028 0.00000 -0.00028 -0.00292 D21 3.13189 0.00000 -0.00003 0.00000 -0.00003 3.13185 D22 -0.00193 0.00002 0.00023 0.00000 0.00023 -0.00170 D23 -3.13633 0.00000 -0.00002 0.00000 -0.00002 -3.13635 D24 0.00586 -0.00001 -0.00007 0.00000 -0.00007 0.00578 D25 -3.14016 -0.00001 -0.00022 0.00000 -0.00022 -3.14038 D26 -0.00758 0.00000 0.00007 0.00000 0.00007 -0.00752 D27 -3.13671 0.00000 -0.00013 0.00000 -0.00013 -3.13684 D28 0.01438 0.00000 -0.00002 0.00000 -0.00001 0.01436 D29 -3.13852 0.00000 0.00000 0.00000 0.00000 -3.13851 D30 0.92910 0.00000 0.00058 -0.00001 0.00058 0.92968 D31 3.05357 0.00001 0.00060 -0.00001 0.00059 3.05416 D32 -1.11361 0.00000 0.00054 -0.00001 0.00053 -1.11309 D33 3.05758 0.00000 0.00060 0.00000 0.00060 3.05818 D34 -1.10113 0.00001 0.00061 0.00000 0.00061 -1.10052 D35 1.01487 0.00000 0.00055 0.00000 0.00055 1.01542 D36 -1.13019 0.00000 0.00058 0.00000 0.00057 -1.12962 D37 0.99428 0.00001 0.00059 0.00000 0.00059 0.99487 D38 3.11028 0.00000 0.00053 0.00000 0.00052 3.11080 D39 -1.03095 0.00000 0.00006 0.00000 0.00006 -1.03089 D40 1.10085 0.00000 0.00007 0.00000 0.00007 1.10092 D41 -3.11968 0.00000 0.00006 0.00000 0.00006 -3.11962 D42 3.13557 0.00000 0.00010 0.00000 0.00010 3.13567 D43 -1.01582 0.00000 0.00011 0.00000 0.00010 -1.01571 D44 1.04684 0.00000 0.00010 0.00000 0.00009 1.04694 D45 1.03170 0.00000 0.00011 0.00000 0.00011 1.03181 D46 -3.11969 0.00000 0.00012 0.00000 0.00012 -3.11958 D47 -1.05703 0.00000 0.00011 0.00000 0.00010 -1.05693 D48 -0.03450 0.00000 0.00002 0.00000 0.00002 -0.03448 D49 -3.14061 0.00000 0.00002 0.00000 0.00002 -3.14059 D50 2.03893 0.00000 0.00002 0.00000 0.00002 2.03895 D51 -1.06717 0.00000 0.00002 0.00000 0.00002 -1.06716 D52 -2.13475 0.00000 -0.00003 0.00000 -0.00003 -2.13478 D53 1.04233 0.00000 -0.00003 0.00000 -0.00003 1.04230 D54 1.00294 0.00000 -0.00014 -0.00001 -0.00014 1.00279 D55 3.10078 0.00000 -0.00015 -0.00001 -0.00016 3.10062 D56 -1.08968 0.00000 -0.00011 -0.00001 -0.00012 -1.08979 D57 -1.13561 0.00000 -0.00016 -0.00001 -0.00016 -1.13577 D58 0.96224 0.00000 -0.00017 -0.00001 -0.00018 0.96206 D59 3.05496 0.00000 -0.00013 -0.00001 -0.00014 3.05483 D60 3.08062 0.00000 -0.00018 -0.00001 -0.00018 3.08044 D61 -1.10472 0.00000 -0.00019 -0.00001 -0.00020 -1.10491 D62 0.98801 0.00000 -0.00015 -0.00001 -0.00015 0.98786 D63 2.36495 -0.00001 -0.00067 0.00000 -0.00067 2.36428 D64 -0.79021 0.00000 -0.00046 0.00000 -0.00046 -0.79067 D65 -1.77064 0.00000 -0.00064 0.00000 -0.00063 -1.77127 D66 1.35738 0.00000 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-3.13789 D85 0.00732 0.00000 -0.00004 0.00000 -0.00004 0.00728 D86 3.13880 0.00000 -0.00002 0.00000 -0.00002 3.13878 D87 -3.11425 0.00000 -0.00003 0.00000 -0.00003 -3.11428 D88 0.01723 0.00000 -0.00001 0.00000 -0.00001 0.01722 D89 3.13979 0.00000 0.00005 0.00000 0.00005 3.13984 D90 0.00178 0.00000 0.00002 0.00000 0.00002 0.00181 D91 0.00827 0.00000 0.00003 0.00000 0.00003 0.00830 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12974 D93 3.13981 0.00000 -0.00002 0.00000 -0.00002 3.13979 D94 0.00056 0.00000 -0.00001 0.00000 -0.00001 0.00055 D95 -0.00537 0.00000 0.00001 0.00000 0.00001 -0.00536 D96 3.13857 0.00000 0.00002 0.00000 0.00002 3.13858 D97 -0.00010 0.00000 -0.00002 0.00000 -0.00002 -0.00012 D98 -3.13639 0.00000 0.00003 0.00000 0.00003 -3.13637 D99 3.13914 0.00000 -0.00003 0.00000 -0.00003 3.13910 D100 0.00284 0.00000 0.00002 0.00000 0.00002 0.00286 D101 -3.10713 0.00000 -0.00002 0.00000 -0.00002 -3.10716 D102 0.02521 0.00000 -0.00006 0.00000 -0.00006 0.02516 D103 0.00087 0.00000 -0.00003 0.00000 -0.00003 0.00085 D104 3.13322 0.00000 -0.00006 0.00000 -0.00006 3.13316 D105 -0.02557 0.00000 0.00003 0.00000 0.00004 -0.02554 D106 3.10526 0.00000 0.00003 0.00000 0.00003 3.10529 D107 -3.13271 0.00000 0.00003 0.00000 0.00004 -3.13267 D108 -0.00188 0.00000 0.00003 0.00000 0.00003 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00072 0.00000 0.00001 0.00000 0.00001 0.00073 D111 0.00821 0.00000 0.00004 0.00000 0.00004 0.00824 D112 -3.13155 0.00000 0.00004 0.00000 0.00004 -3.13151 D113 -3.14112 0.00000 0.00001 0.00000 0.00001 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00137 0.00000 0.00001 0.00000 0.00001 -0.00136 D116 3.13888 0.00000 -0.00001 0.00000 -0.00001 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14131 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13985 0.00000 0.00001 0.00000 0.00001 -3.13983 D120 0.00107 0.00000 0.00001 0.00000 0.00001 0.00108 D121 3.13228 0.00000 -0.00002 0.00000 -0.00002 3.13226 D122 0.00126 0.00000 -0.00002 0.00000 -0.00002 0.00124 D123 -0.00865 0.00000 -0.00002 0.00000 -0.00002 -0.00867 D124 -3.13968 0.00000 -0.00002 0.00000 -0.00002 -3.13969 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004247 0.000006 NO RMS Displacement 0.000677 0.000004 NO Predicted change in Energy=-3.490091D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989265 7.925567 6.668351 2 9 0 -2.028230 10.802305 2.837142 3 9 0 2.391101 9.503487 -0.018391 4 8 0 1.075349 8.397865 4.446941 5 7 0 1.119882 11.156110 5.091828 6 7 0 2.129486 10.893423 5.951708 7 7 0 2.733813 12.507396 4.485928 8 7 0 -0.506217 7.357881 6.483812 9 7 0 3.781037 4.284438 11.992054 10 6 0 3.068722 11.728260 5.548429 11 6 0 1.501767 12.113258 4.226165 12 6 0 -0.106922 10.393144 5.136780 13 6 0 -0.065874 9.168161 4.181989 14 6 0 -1.361319 8.310563 4.364274 15 6 0 -1.360249 7.093001 3.428844 16 6 0 -1.492468 7.854041 5.793645 17 6 0 -2.205971 7.239961 8.036173 18 6 0 -0.887108 7.011717 7.763656 19 6 0 2.993955 4.749267 11.278829 20 6 0 0.112630 6.436726 8.682846 21 6 0 -0.104845 6.412636 10.065342 22 6 0 0.834270 5.857789 10.919753 23 6 0 2.016932 5.323369 10.396750 24 6 0 2.249900 5.351651 9.017930 25 6 0 1.301822 5.905304 8.171679 26 6 0 0.050677 9.656701 2.740778 27 6 0 1.176478 9.341456 1.982421 28 6 0 1.295304 9.822036 0.688307 29 6 0 0.326975 10.619185 0.100284 30 6 0 -0.801757 10.940555 0.845819 31 6 0 -0.918484 10.458265 2.137924 32 1 0 4.028405 11.781755 6.042100 33 1 0 0.857906 12.485119 3.442031 34 1 0 0.938954 7.978521 5.313697 35 1 0 -2.220445 8.942256 4.126645 36 1 0 -2.753885 7.027100 8.941809 37 1 0 -1.006067 6.846808 10.484557 38 1 0 0.661432 5.844376 11.989762 39 1 0 3.168346 4.939355 8.616001 40 1 0 1.476627 5.924622 7.102460 41 1 0 1.956730 8.728777 2.413418 42 1 0 0.456137 10.978318 -0.913422 43 1 0 -1.591111 11.560452 0.437685 44 1 0 -0.943939 11.045956 4.885516 45 1 0 -0.221656 10.056382 6.167668 46 1 0 -0.473673 6.482267 3.610627 47 1 0 -2.250294 6.481975 3.596799 48 1 0 -1.354222 7.413450 2.384618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886448 0.000000 3 F 8.726437 5.419547 0.000000 4 O 4.656052 4.243228 4.784641 0.000000 5 N 5.459572 3.888367 5.519194 2.832981 0.000000 6 N 5.960148 5.195713 6.135345 3.098926 1.351925 7 N 7.649167 5.320046 5.424925 4.431735 2.190402 8 N 2.553792 5.242021 7.434832 2.780604 4.359858 9 N 9.350755 12.650794 13.168949 9.009427 10.095284 10 C 7.239745 5.846998 6.033097 4.034642 2.081782 11 C 6.608359 4.013585 5.061430 3.746294 1.345861 12 C 4.091766 3.024430 5.797189 2.419666 1.445401 13 C 4.033889 2.886153 4.877742 1.402122 2.487120 14 C 2.847315 2.997613 5.891645 2.439632 3.844844 15 C 3.720385 3.815133 5.636178 2.944711 5.042362 16 C 1.735116 4.209539 7.182100 2.950092 4.268558 17 C 1.718878 6.304904 9.546341 4.999039 5.921713 18 C 2.540448 6.319910 8.804308 4.095515 5.323784 19 C 8.194163 11.537924 12.271643 7.979224 9.101581 20 C 3.987053 7.603540 9.503051 4.766108 6.015193 21 C 4.706206 8.672685 10.838117 6.074572 6.981142 22 C 6.080258 9.898017 11.634339 6.957543 7.881528 23 C 6.762721 10.174957 11.228916 6.763086 7.935223 24 C 6.292410 9.285159 9.945491 5.617200 7.098096 25 C 4.975428 7.970392 9.011698 4.487519 6.090119 26 C 5.259649 2.375616 3.621336 2.354912 2.986447 27 C 6.427761 3.624194 2.346234 2.640919 3.600637 28 C 7.597042 4.077290 1.342263 4.025415 4.604511 29 C 7.835339 3.615372 2.349358 4.938395 5.082568 30 C 6.912108 2.342801 3.606434 4.791334 4.665592 31 C 5.588154 1.356026 4.063822 3.681328 3.656155 32 H 8.031816 6.921987 6.678384 4.766108 3.123132 33 H 6.782285 3.395223 4.818230 4.214590 2.134648 34 H 4.155575 4.786572 5.732837 0.972481 3.190460 35 H 2.843416 2.271464 6.225967 3.355772 4.121955 36 H 2.455862 7.214271 10.624903 6.061837 6.846689 37 H 4.433985 8.670279 11.353881 6.571977 7.222969 38 H 6.780587 10.751083 12.671882 7.974069 8.718153 39 H 7.115264 9.735184 9.797354 5.807150 7.433979 40 H 4.912884 7.366733 8.021911 3.650992 5.615904 41 H 6.573620 4.512091 2.588929 2.240881 3.710275 42 H 8.869802 4.502199 2.592353 5.981275 6.044435 43 H 7.347682 2.554066 4.505233 5.760737 5.401298 44 H 4.135057 2.330428 6.127807 3.358907 2.077030 45 H 3.528558 3.861672 6.737917 2.719155 2.041215 46 H 4.214380 4.655927 5.523086 2.601616 5.155403 47 H 3.473394 4.392225 6.613750 3.931065 5.953212 48 H 4.613676 3.484738 4.916315 3.335425 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441860 6.403658 0.000000 9 N 9.104509 11.182829 7.626751 0.000000 10 C 1.319754 1.359458 5.723227 9.871079 0.000000 11 C 2.204434 1.319379 5.634055 11.260308 2.086134 12 C 2.432264 3.600479 3.344660 9.971324 3.469395 13 C 3.305759 4.368194 2.961318 9.982315 4.271645 14 C 4.623509 5.865007 2.476134 10.041740 5.719102 15 C 5.743370 6.869821 3.183136 10.375423 6.752335 16 C 4.730897 6.420693 1.301997 8.886630 5.989504 17 C 6.040610 8.046837 2.304972 7.760694 7.359081 18 C 5.239336 7.352351 1.379460 6.863598 6.542293 19 C 8.177786 10.315026 6.484463 1.159420 9.030472 20 C 5.602586 7.831842 2.463179 5.388916 6.823736 21 C 6.480098 8.736930 3.725848 4.831307 7.663543 22 C 7.191430 9.445615 4.870806 3.508375 8.264764 23 C 7.127171 9.330701 5.081005 2.595465 8.101550 24 C 6.334623 8.483979 4.247693 3.511230 7.305412 25 C 5.522194 7.695647 2.868428 4.834148 6.626476 26 C 4.020075 4.286168 4.427754 11.329736 4.613334 27 C 4.367159 4.326201 5.198899 11.513033 4.689758 28 C 5.435726 4.868510 6.550221 12.830376 5.513572 29 C 6.128900 5.347156 7.216629 13.909485 6.199153 30 C 5.887658 5.310898 6.686543 13.767515 6.141304 31 C 4.901473 4.801181 5.354352 12.542150 5.398355 32 H 2.098379 2.150394 6.350477 9.574597 1.080539 33 H 3.232474 2.146914 6.115703 12.202408 3.146021 34 H 3.212644 4.941400 1.960327 8.143963 4.318744 35 H 5.104881 6.114244 3.317387 10.935159 6.144800 36 H 6.909159 8.944460 3.347115 7.715659 8.216975 37 H 6.837654 9.056076 4.064112 5.635126 8.049710 38 H 8.006631 10.246859 5.828344 3.487886 9.050188 39 H 6.605196 8.632588 4.888549 3.493142 7.450446 40 H 5.141930 7.194420 2.523614 5.648774 6.215464 41 H 4.151510 4.379168 4.951118 10.715901 4.479030 42 H 7.066635 6.056308 8.291728 14.913562 7.010245 43 H 6.685224 5.999162 7.442731 14.673234 6.918229 44 H 3.256681 3.977604 4.043272 10.887902 4.123886 45 H 2.505024 4.191720 2.731818 9.124713 3.742355 46 H 5.631643 6.881591 3.003822 9.653047 6.619975 47 H 6.647477 7.870043 3.484804 10.568180 7.721676 48 H 6.080343 6.861182 4.186358 11.334215 6.941881 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336622 1.553672 0.000000 14 C 4.762019 2.550965 1.564250 0.000000 15 C 5.833509 3.921583 2.559085 1.535411 0.000000 16 C 5.437221 2.966186 2.521809 1.506225 2.487759 17 C 7.211970 4.770225 4.811726 3.916946 4.686611 18 C 6.651789 4.352381 4.260636 3.669833 4.361314 19 C 10.305099 8.899076 8.902490 8.914163 9.277631 20 C 7.349471 5.317521 5.267857 4.932935 5.495871 21 C 8.317108 6.335232 6.496790 6.138650 6.788374 22 C 9.185890 7.409322 7.560839 7.335599 7.902871 23 C 9.189348 7.607934 7.598932 7.531711 7.942837 24 C 8.321060 6.784879 6.581405 6.591857 6.877743 25 C 7.358380 5.597846 5.332397 5.232009 5.567021 26 C 3.216630 2.511576 1.526219 2.538023 3.006111 27 C 3.580934 3.564148 2.532108 3.629928 3.685468 28 C 4.220043 4.699076 3.806069 4.780682 4.691495 29 C 4.542607 5.060203 4.349725 5.134363 5.134200 30 C 4.255372 4.381188 3.848757 4.428261 4.667720 31 C 3.599634 3.107413 2.563106 3.124958 3.631340 32 H 3.129124 4.455196 5.201347 6.626718 7.605991 33 H 1.080602 2.859970 3.521806 4.816888 5.830550 34 H 4.312254 2.637340 1.925017 2.510560 3.102120 35 H 4.890809 2.755436 2.167088 1.092521 2.155599 36 H 8.137376 5.728430 5.870727 4.953821 5.686769 37 H 8.555244 6.479481 6.781962 6.302908 7.068885 38 H 10.013914 8.261054 8.516915 8.265692 8.884569 39 H 8.573974 7.250943 6.928452 7.068245 7.214773 40 H 6.824436 5.132175 4.629148 4.609155 4.786274 41 H 3.866232 3.800721 2.722467 3.871717 3.835257 42 H 5.366264 6.104459 5.432529 6.186610 6.103296 43 H 4.921795 5.064279 4.697788 5.102223 5.381305 44 H 2.748700 1.090823 2.189079 2.815720 4.233327 45 H 3.312153 1.090551 2.180855 2.756618 4.192752 46 H 5.999109 4.214097 2.776109 2.167617 1.091814 47 H 6.795985 4.718350 3.511372 2.173253 1.092585 48 H 5.799669 4.243670 2.823011 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614953 5.704189 0.000000 20 C 3.596192 2.537574 1.474788 4.229501 0.000000 21 C 4.717047 3.035905 2.503715 3.720472 1.399704 22 C 5.972915 4.412312 3.775664 2.453975 2.420679 23 C 6.317338 5.203706 4.268156 1.436047 2.793456 24 C 5.537444 4.938051 3.764285 2.455229 2.420246 25 C 4.154597 3.755566 2.486372 3.722112 1.399242 26 C 3.866637 6.242940 5.753667 10.278332 6.758716 27 C 4.884784 7.246044 6.565726 10.526853 7.380035 28 C 6.140778 8.539154 7.919682 11.864971 8.761945 29 C 6.585648 8.989622 8.556582 12.904596 9.549831 30 C 5.872363 8.207765 7.956100 12.711695 9.085129 31 C 4.525013 6.841378 6.597616 11.465426 7.750611 32 H 6.780023 7.966910 7.062527 8.828890 7.132752 33 H 5.700985 7.616112 7.188856 11.217019 8.037700 34 H 2.481464 4.224677 3.204920 7.087588 3.796196 35 H 2.119682 4.264086 4.328119 9.794124 5.699112 36 H 3.490836 1.079674 2.207518 6.609678 2.938114 37 H 4.822422 2.754800 2.728488 4.585926 2.160050 38 H 6.860751 5.079421 4.649799 2.673079 3.404079 39 H 6.179343 5.874714 4.633345 2.675294 3.403526 40 H 3.775074 4.020381 2.684437 4.596281 2.149502 41 H 4.907960 7.152624 6.297679 9.772812 6.925310 42 H 7.651335 10.057703 9.634829 13.924532 10.622260 43 H 6.514102 8.762517 8.651963 13.599466 9.855859 44 H 3.363616 5.099506 4.956007 9.799477 6.064738 45 H 2.570051 3.919317 3.501427 8.039254 4.420382 46 H 2.772233 4.812526 4.207005 8.592383 5.106194 47 H 2.698703 4.503837 4.416061 9.461395 5.608326 48 H 3.440160 5.718011 5.414207 10.252390 6.540131 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412894 2.787970 2.408521 1.386191 0.000000 26 C 8.012327 9.052148 9.014313 7.922921 6.718112 27 C 8.692145 9.598383 9.362282 8.158994 7.080238 28 C 10.075375 10.982271 10.724393 9.501484 8.446400 29 C 10.825151 11.831701 11.701232 10.534181 9.397787 30 C 10.295015 11.401546 11.433201 10.360109 9.134934 31 C 8.937174 10.067624 10.158348 9.135133 7.878160 32 H 7.880207 8.311881 8.044858 7.305126 6.819240 33 H 9.037155 9.991916 10.049981 9.160494 8.115453 34 H 5.110737 5.994691 5.835177 4.726559 3.549360 35 H 6.792853 8.061732 8.388440 7.536650 6.163744 36 H 2.942329 4.260799 5.270697 5.277385 4.277883 37 H 1.084641 2.134102 3.386311 3.871409 3.400322 38 H 2.147905 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148114 40 H 3.393800 3.871539 3.392017 2.143659 1.083586 41 H 8.256303 9.047664 8.679517 7.423645 6.446586 42 H 11.903504 12.899102 12.741057 11.554598 10.439814 43 H 11.018201 12.176887 12.292361 11.266019 10.008217 44 H 7.000166 8.154209 8.478706 7.726743 6.501431 45 H 5.336890 6.428490 6.730366 6.030513 4.854740 46 H 6.465618 7.451443 7.321039 6.159145 4.928332 47 H 6.815408 7.970557 8.111159 7.135688 5.820618 48 H 7.845769 8.947520 8.940211 7.825698 6.543634 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588998 5.528973 6.322455 7.096290 7.144187 33 H 3.023793 3.480599 3.855687 3.864049 3.446807 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754824 4.036848 4.995665 5.051042 4.095082 36 H 7.296106 8.320882 9.608740 10.028327 9.201685 37 H 8.305319 9.125409 10.493560 11.128385 10.474053 38 H 10.022502 10.613280 11.997768 12.816799 12.340965 39 H 8.154229 8.206730 9.497220 10.623149 10.590177 40 H 5.914898 6.162763 7.507600 8.508295 8.336437 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742115 3.978624 4.912103 4.969487 4.043573 45 H 3.460850 4.470144 5.690296 6.118079 5.425897 46 H 3.332958 3.680899 4.777372 5.484309 5.256248 47 H 4.013244 4.746116 5.673323 5.998703 5.435540 48 H 2.670723 3.206776 3.962163 4.280343 3.887620 31 32 33 34 35 31 C 0.000000 32 H 6.439404 0.000000 33 H 2.994060 4.160185 0.000000 34 H 4.436749 4.953772 4.880484 0.000000 35 H 2.819290 7.125998 4.743081 3.509940 0.000000 36 H 7.838013 8.775791 8.548834 5.263598 5.209432 37 H 9.094866 8.332769 9.212064 5.639297 6.803577 38 H 10.992853 9.053378 10.825976 7.014373 8.929203 39 H 9.440658 7.360917 9.436453 5.011180 8.075680 40 H 7.137023 6.476260 7.538015 2.776196 5.624049 41 H 3.366583 5.174924 4.046673 3.163917 4.519902 42 H 3.386850 7.860401 4.626213 6.928847 6.059036 43 H 2.134960 7.939610 3.984820 6.557969 4.567213 44 H 2.809857 5.157837 2.720567 3.624608 2.575055 45 H 4.109247 4.588649 3.807008 2.528595 3.066301 46 H 4.263247 7.366501 6.151078 2.671093 3.060888 47 H 4.439923 8.572585 6.761849 3.919017 2.516866 48 H 3.085712 7.837852 5.633246 3.762641 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338257 0.000000 38 H 4.727921 2.459891 0.000000 39 H 6.287897 4.955361 4.299529 0.000000 40 H 4.742984 4.295670 4.955472 2.474565 0.000000 41 H 8.228334 8.801321 10.084836 7.368838 5.484606 42 H 11.092428 12.211525 13.888544 11.603235 9.530772 43 H 9.706876 11.113071 13.084263 11.548862 9.251639 44 H 5.990044 6.998998 8.950081 8.253362 6.082931 45 H 4.825411 5.436194 7.240001 6.608360 4.563929 46 H 5.823891 6.904147 8.479697 6.379549 4.038258 47 H 5.396285 7.008738 8.906542 7.545443 5.146866 48 H 6.716032 8.127196 9.938996 8.087330 5.699855 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460322 5.965943 4.524018 0.000000 45 H 4.538975 7.172950 6.080323 1.773375 0.000000 46 H 3.519514 6.445622 6.091321 4.761697 4.401848 47 H 4.914017 6.919824 6.017097 4.919074 4.847796 48 H 3.562768 5.182929 4.587405 4.429213 4.751764 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327628 0.0729501 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5814010313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5389502364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000721 0.000153 -0.000073 Rot= 1.000000 -0.000002 -0.000005 0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3644 3433. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3102 757. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 7 cycles NFock= 7 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 0.000000016 0.000000384 0.000000200 2 9 0.000000228 0.000000964 0.000000644 3 9 -0.000000204 0.000000843 -0.000000030 4 8 -0.000000157 -0.000000086 -0.000000050 5 7 0.000000505 -0.000000056 0.000000347 6 7 0.000000463 -0.000000272 0.000000595 7 7 0.000000588 -0.000000085 0.000000750 8 7 -0.000000183 0.000000187 -0.000000282 9 7 -0.000000100 -0.000002107 -0.000001186 10 6 0.000000622 -0.000000797 0.000000348 11 6 0.000000385 0.000000059 0.000000680 12 6 0.000000215 0.000000257 0.000000437 13 6 -0.000000010 0.000000439 0.000000181 14 6 -0.000000218 0.000000586 0.000000096 15 6 -0.000000462 0.000000793 -0.000000135 16 6 0.000000035 0.000000071 -0.000000098 17 6 -0.000000206 -0.000000198 -0.000000105 18 6 -0.000000085 -0.000000323 -0.000000196 19 6 -0.000000535 -0.000001545 -0.000001364 20 6 -0.000000128 -0.000000648 -0.000000390 21 6 0.000000035 -0.000000986 -0.000000191 22 6 0.000000167 -0.000001372 -0.000000653 23 6 -0.000000061 -0.000001435 -0.000000794 24 6 -0.000000260 -0.000001157 -0.000000689 25 6 0.000000033 -0.000000895 -0.000000718 26 6 0.000000028 0.000000720 0.000000164 27 6 -0.000000217 0.000000632 0.000000125 28 6 -0.000000245 0.000000833 0.000000364 29 6 -0.000000100 0.000001220 0.000000387 30 6 0.000000005 0.000001229 0.000000691 31 6 0.000000115 0.000000861 0.000000652 32 1 0.000000601 -0.000000776 0.000000378 33 1 0.000000562 0.000000356 0.000000874 34 1 -0.000000090 0.000000016 -0.000000280 35 1 -0.000000007 0.000000693 0.000000342 36 1 0.000000061 -0.000000237 -0.000000024 37 1 0.000000147 -0.000000857 -0.000000236 38 1 0.000000071 -0.000001476 -0.000000674 39 1 -0.000000399 -0.000001182 -0.000001051 40 1 -0.000000321 -0.000000570 -0.000000693 41 1 -0.000000251 0.000000395 -0.000000112 42 1 -0.000000117 0.000001399 0.000000500 43 1 0.000000084 0.000001469 0.000000835 44 1 0.000000460 0.000000284 0.000000728 45 1 0.000000374 -0.000000022 0.000000382 46 1 -0.000000497 0.000000531 -0.000000383 47 1 -0.000000475 0.000000902 -0.000000257 48 1 -0.000000472 0.000000960 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002107 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000412 RMS 0.000000057 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 DE= -3.46D-08 DEPred=-3.49D-08 R= 9.92D-01 Trust test= 9.92D-01 RLast= 2.88D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00046 0.00174 0.00292 0.00411 Eigenvalues --- 0.00766 0.00819 0.01298 0.01365 0.01518 Eigenvalues --- 0.01803 0.01866 0.01928 0.01986 0.02041 Eigenvalues --- 0.02085 0.02132 0.02160 0.02175 0.02183 Eigenvalues --- 0.02204 0.02213 0.02215 0.02225 0.02241 Eigenvalues --- 0.02245 0.02273 0.02288 0.02367 0.02406 Eigenvalues --- 0.02471 0.02550 0.03056 0.03348 0.04078 Eigenvalues --- 0.04339 0.04589 0.05027 0.05256 0.05510 Eigenvalues --- 0.05611 0.05750 0.05996 0.06235 0.06699 Eigenvalues --- 0.07930 0.08130 0.08597 0.09506 0.11005 Eigenvalues --- 0.12129 0.14634 0.15425 0.15489 0.15753 Eigenvalues --- 0.15814 0.15968 0.15983 0.15999 0.16009 Eigenvalues --- 0.16022 0.16029 0.16055 0.16202 0.17166 Eigenvalues --- 0.18213 0.19044 0.20146 0.21289 0.22004 Eigenvalues --- 0.22335 0.22697 0.22809 0.23254 0.23353 Eigenvalues --- 0.24063 0.24534 0.24607 0.24932 0.24975 Eigenvalues --- 0.25218 0.25444 0.25816 0.25922 0.27840 Eigenvalues --- 0.28404 0.29223 0.29795 0.30604 0.30844 Eigenvalues --- 0.33089 0.33472 0.33858 0.34461 0.34609 Eigenvalues --- 0.34687 0.34871 0.35079 0.35288 0.35453 Eigenvalues --- 0.35469 0.35517 0.35550 0.35597 0.35706 Eigenvalues --- 0.35785 0.36111 0.36243 0.36542 0.37310 Eigenvalues --- 0.37768 0.39548 0.40704 0.42048 0.42681 Eigenvalues --- 0.43094 0.44589 0.45443 0.45859 0.45901 Eigenvalues --- 0.46081 0.46866 0.47209 0.47816 0.48108 Eigenvalues --- 0.48540 0.49794 0.50700 0.51272 0.52024 Eigenvalues --- 0.52725 0.53749 0.55146 0.57030 0.58977 Eigenvalues --- 0.64251 0.68873 1.27578 Eigenvalue 1 is 1.32D-06 Eigenvector: D13 D65 D67 D63 D9 1 0.28910 -0.28021 -0.27301 -0.25448 -0.24601 D66 D68 D14 D64 D12 1 -0.22796 -0.22076 0.22066 -0.20223 0.18369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.20183701D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.96040 0.00491 0.14418 -0.10522 -0.00427 Iteration 1 RMS(Cart)= 0.00019739 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 3.27889 0.00000 0.00000 0.00002 0.00002 3.27892 R2 3.24821 0.00000 0.00000 -0.00001 -0.00001 3.24820 R3 2.56252 0.00000 0.00000 0.00001 0.00001 2.56253 R4 2.53651 0.00000 0.00000 -0.00002 -0.00002 2.53649 R5 2.64963 0.00000 0.00000 -0.00002 -0.00002 2.64961 R6 1.83772 0.00000 0.00000 -0.00003 -0.00003 1.83769 R7 2.55477 0.00000 0.00000 0.00002 0.00002 2.55478 R8 2.54331 0.00000 0.00000 0.00002 0.00002 2.54333 R9 2.73141 0.00000 0.00000 -0.00004 -0.00004 2.73138 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49326 0.00000 0.00000 -0.00001 -0.00001 2.49325 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00002 0.00002 2.60683 R15 2.19099 0.00000 0.00000 0.00001 0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 -0.00001 -0.00001 2.04203 R18 2.93601 0.00000 0.00000 0.00002 0.00002 2.93604 R19 2.06136 0.00000 0.00000 -0.00002 -0.00002 2.06134 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00002 0.00002 2.95603 R22 2.88414 0.00000 0.00000 0.00004 0.00004 2.88417 R23 2.90151 0.00000 0.00000 0.00003 0.00003 2.90153 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06456 0.00000 0.00000 -0.00002 -0.00002 2.06455 R26 2.06323 0.00000 0.00000 0.00001 0.00001 2.06324 R27 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00001 0.00001 2.04029 R31 2.78695 0.00000 0.00000 -0.00001 -0.00001 2.78694 R32 2.71374 0.00000 0.00000 -0.00004 -0.00004 2.71370 R33 2.64506 0.00000 0.00000 0.00003 0.00003 2.64508 R34 2.64418 0.00000 0.00000 0.00004 0.00004 2.64422 R35 2.61835 0.00000 0.00000 -0.00002 -0.00002 2.61834 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00003 0.00003 2.64418 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00002 0.00002 2.64308 R40 2.61952 0.00000 0.00000 -0.00002 -0.00002 2.61950 R41 2.04848 0.00000 0.00000 0.00001 0.00001 2.04849 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 -0.00002 -0.00002 2.63336 R44 2.63562 0.00000 0.00000 -0.00001 -0.00001 2.63561 R45 2.61835 0.00000 0.00000 0.00002 0.00002 2.61837 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00001 0.00001 2.61773 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00001 0.00001 2.04690 R50 2.61559 0.00000 0.00000 -0.00001 -0.00001 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00001 0.00001 1.56241 A2 1.86624 0.00000 0.00000 0.00001 0.00001 1.86625 A3 1.91282 0.00000 0.00000 -0.00001 -0.00001 1.91281 A4 2.10773 0.00000 0.00000 -0.00002 -0.00002 2.10770 A5 2.26041 0.00000 0.00000 0.00002 0.00002 2.26043 A6 1.78667 0.00000 0.00000 0.00001 0.00001 1.78668 A7 1.78515 0.00000 0.00000 0.00001 0.00001 1.78516 A8 1.95873 0.00000 0.00000 -0.00002 -0.00002 1.95871 A9 2.01091 0.00000 0.00000 -0.00001 -0.00001 2.01090 A10 2.12208 0.00000 0.00000 -0.00001 -0.00002 2.12207 A11 2.15017 0.00000 0.00000 0.00002 0.00002 2.15019 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00002 0.00002 2.14411 A14 2.20988 0.00000 0.00000 -0.00002 -0.00002 2.20986 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90521 0.00000 0.00000 0.00005 0.00005 1.90526 A17 1.85636 0.00000 0.00000 0.00002 0.00002 1.85638 A18 1.92897 0.00000 0.00000 0.00004 0.00004 1.92901 A19 1.91795 0.00000 0.00000 -0.00007 -0.00007 1.91788 A20 1.89844 0.00000 0.00000 -0.00004 -0.00004 1.89840 A21 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91614 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92926 A23 1.86726 0.00000 0.00000 0.00001 0.00001 1.86727 A24 1.91641 0.00000 0.00000 0.00002 0.00002 1.91643 A25 1.90705 0.00000 0.00000 0.00001 0.00001 1.90705 A26 1.92706 0.00000 0.00000 -0.00002 -0.00002 1.92704 A27 1.94248 0.00000 0.00000 -0.00001 -0.00001 1.94246 A28 1.92716 0.00000 0.00000 -0.00003 -0.00003 1.92712 A29 1.88483 0.00000 0.00000 0.00004 0.00004 1.88487 A30 1.91544 0.00000 0.00000 0.00003 0.00003 1.91547 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 -0.00002 -0.00002 1.88932 A33 1.92059 0.00000 0.00000 -0.00003 -0.00003 1.92057 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00001 0.00001 1.92815 A36 1.89976 0.00000 0.00000 0.00001 0.00001 1.89977 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00001 0.00001 1.89181 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98443 A40 2.14244 0.00000 0.00000 0.00005 0.00005 2.14249 A41 2.15625 0.00000 0.00000 -0.00006 -0.00006 2.15620 A42 1.92611 0.00000 0.00000 -0.00002 -0.00002 1.92610 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00002 0.00002 2.24518 A45 1.99300 0.00000 0.00000 0.00003 0.00003 1.99303 A46 2.08165 0.00000 0.00000 -0.00003 -0.00003 2.08162 A47 2.20847 0.00000 0.00000 0.00001 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 -0.00001 -0.00001 2.09036 A50 2.07869 0.00000 0.00000 0.00001 0.00001 2.07870 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10673 A52 2.09897 0.00000 0.00000 0.00002 0.00002 2.09899 A53 2.07730 0.00000 0.00000 -0.00001 -0.00001 2.07729 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08901 A55 2.10087 0.00000 0.00000 -0.00002 -0.00002 2.10085 A56 2.09326 0.00000 0.00000 0.00002 0.00002 2.09328 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 -0.00001 -0.00001 2.09472 A59 2.09618 0.00000 0.00000 0.00001 0.00001 2.09619 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00001 0.00001 2.09320 A62 2.10022 0.00000 0.00000 -0.00001 -0.00001 2.10022 A63 2.10591 0.00000 0.00000 -0.00001 -0.00001 2.10591 A64 2.08381 0.00000 0.00000 0.00001 0.00001 2.08382 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00002 0.00002 2.09808 A67 2.14013 0.00000 0.00000 -0.00002 -0.00002 2.14011 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 -0.00001 -0.00001 2.08755 A71 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A72 2.07082 0.00000 0.00000 0.00001 0.00001 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13663 0.00000 0.00000 -0.00001 -0.00001 2.13662 A75 2.06336 0.00000 0.00000 0.00001 0.00001 2.06336 A76 2.09984 0.00000 0.00000 -0.00003 -0.00003 2.09982 A77 2.11998 0.00000 0.00000 0.00002 0.00002 2.12000 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0.00000 0.00000 0.00000 0.00728 D86 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.11428 0.00000 0.00000 -0.00001 -0.00001 -3.11429 D88 0.01722 0.00000 0.00000 -0.00001 -0.00001 0.01721 D89 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00181 0.00000 0.00000 -0.00001 -0.00001 0.00180 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12974 0.00000 0.00000 -0.00001 -0.00001 -3.12974 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00001 0.00001 0.00056 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00001 0.00001 3.13859 D97 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13636 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 -0.00001 -0.00001 0.00286 D101 -3.10716 0.00000 0.00000 -0.00004 -0.00004 -3.10720 D102 0.02516 0.00000 0.00000 -0.00005 -0.00005 0.02510 D103 0.00085 0.00000 0.00000 0.00001 0.00001 0.00086 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00005 0.00005 -0.02549 D106 3.10529 0.00000 0.00000 0.00004 0.00004 3.10532 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 -0.00001 -0.00001 -0.00186 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00002 0.00002 0.00826 D112 -3.13151 0.00000 0.00000 0.00002 0.00002 -3.13149 D113 -3.14111 0.00000 0.00000 -0.00001 -0.00001 -3.14112 D114 -0.00087 0.00000 0.00000 -0.00001 -0.00001 -0.00088 D115 -0.00136 0.00000 0.00000 -0.00001 -0.00001 -0.00137 D116 3.13887 0.00000 0.00000 -0.00001 -0.00001 3.13886 D117 0.00039 0.00000 0.00000 0.00001 0.00001 0.00040 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D119 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13982 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 -0.00001 -0.00001 3.13225 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00868 D124 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001081 0.000006 NO RMS Displacement 0.000197 0.000004 NO Predicted change in Energy=-1.211463D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989289 7.925729 6.668369 2 9 0 -2.028357 10.802052 2.837115 3 9 0 2.391233 9.503851 -0.018278 4 8 0 1.075357 8.397887 4.447002 5 7 0 1.119784 11.156101 5.091963 6 7 0 2.129476 10.893216 5.951694 7 7 0 2.733826 12.507208 4.485950 8 7 0 -0.506284 7.357822 6.483750 9 7 0 3.781124 4.284602 11.991887 10 6 0 3.068816 11.727868 5.548280 11 6 0 1.501701 12.113256 4.226306 12 6 0 -0.106979 10.393106 5.136869 13 6 0 -0.065873 9.168148 4.182028 14 6 0 -1.361303 8.310487 4.364214 15 6 0 -1.360068 7.092894 3.428801 16 6 0 -1.492526 7.854020 5.793599 17 6 0 -2.206013 7.240135 8.036203 18 6 0 -0.887181 7.011763 7.763635 19 6 0 2.993966 4.749390 11.278715 20 6 0 0.112557 6.436759 8.682807 21 6 0 -0.104818 6.412837 10.065336 22 6 0 0.834321 5.858020 10.919726 23 6 0 2.016916 5.323457 10.396674 24 6 0 2.249779 5.351566 9.017824 25 6 0 1.301682 5.905183 8.171590 26 6 0 0.050711 9.656739 2.740817 27 6 0 1.176573 9.341650 1.982503 28 6 0 1.295380 9.822247 0.688385 29 6 0 0.326953 10.619272 0.100338 30 6 0 -0.801850 10.940476 0.845832 31 6 0 -0.918538 10.458160 2.137927 32 1 0 4.028566 11.781183 6.041840 33 1 0 0.857783 12.485334 3.442334 34 1 0 0.938975 7.978560 5.313752 35 1 0 -2.220458 8.942097 4.126516 36 1 0 -2.753931 7.027330 8.941853 37 1 0 -1.005975 6.847106 10.484586 38 1 0 0.661552 5.844742 11.989749 39 1 0 3.168163 4.939152 8.615860 40 1 0 1.476402 5.924363 7.102356 41 1 0 1.956894 8.729086 2.413541 42 1 0 0.456123 10.978426 -0.913363 43 1 0 -1.591289 11.560264 0.437694 44 1 0 -0.944050 11.045868 4.885705 45 1 0 -0.221702 10.056229 6.167718 46 1 0 -0.473436 6.482262 3.610672 47 1 0 -2.250056 6.481795 3.596723 48 1 0 -1.353998 7.413310 2.384564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886218 0.000000 3 F 8.726496 5.419536 0.000000 4 O 4.656044 4.243205 4.784706 0.000000 5 N 5.459381 3.888507 5.519155 2.832965 0.000000 6 N 5.959980 5.195815 6.135097 3.098698 1.351934 7 N 7.648984 5.320207 5.424536 4.431541 2.190405 8 N 2.553804 5.241887 7.434878 2.780587 4.359827 9 N 9.350730 12.650577 13.168767 9.009195 10.095008 10 C 7.239578 5.847112 6.032573 4.034286 2.081794 11 C 6.608180 4.013779 5.061300 3.746257 1.345871 12 C 4.091595 3.024533 5.797187 2.419655 1.445382 13 C 4.033840 2.886135 4.877769 1.402112 2.487111 14 C 2.847368 2.997480 5.891679 2.439632 3.844859 15 C 3.720588 3.815043 5.636251 2.944662 5.042363 16 C 1.735127 4.209371 7.182161 2.950107 4.268512 17 C 1.718875 6.304707 9.546399 4.999014 5.921509 18 C 2.540433 6.319745 8.804355 4.095479 5.323653 19 C 8.194129 11.537723 12.271521 7.979028 9.101341 20 C 3.987034 7.603382 9.503067 4.766031 6.015053 21 C 4.706209 8.672508 10.838076 6.074447 6.980877 22 C 6.080251 9.897827 11.634259 6.957383 7.881242 23 C 6.762705 10.174782 11.228848 6.762932 7.935020 24 C 6.292384 9.285010 9.945482 5.617095 7.098021 25 C 4.975411 7.970264 9.011741 4.487466 6.090102 26 C 5.259626 2.375613 3.621328 2.354926 2.986451 27 C 6.427797 3.624184 2.346238 2.640964 3.600584 28 C 7.597064 4.077289 1.342253 4.025471 4.604508 29 C 7.835283 3.615362 2.349359 4.938436 5.082626 30 C 6.911984 2.342795 3.606433 4.791356 4.665704 31 C 5.588034 1.356032 4.063805 3.681327 3.656256 32 H 8.031647 6.922087 6.677734 4.765673 3.123141 33 H 6.782128 3.395517 4.818355 4.214726 2.134662 34 H 4.155603 4.786533 5.732897 0.972466 3.190399 35 H 2.843435 2.271319 6.225960 3.355782 4.122029 36 H 2.455859 7.214070 10.624962 6.061812 6.846464 37 H 4.434013 8.670102 11.353830 6.571855 7.222650 38 H 6.780578 10.750872 12.671763 7.973883 8.717796 39 H 7.115236 9.735056 9.797369 5.807070 7.433988 40 H 4.912861 7.366645 8.022036 3.651036 5.616043 41 H 6.573711 4.512076 2.588948 2.240930 3.710135 42 H 8.869751 4.502203 2.592335 5.981317 6.044498 43 H 7.347487 2.554043 4.505245 5.760745 5.401434 44 H 4.134750 2.330641 6.127885 3.358909 2.077043 45 H 3.528345 3.861758 6.737885 2.719066 2.041214 46 H 4.214574 4.655831 5.523188 2.601505 5.155323 47 H 3.473676 4.392126 6.613820 3.930999 5.953210 48 H 4.613863 3.484700 4.916377 3.335387 5.240047 6 7 8 9 10 6 N 0.000000 7 N 2.262436 0.000000 8 N 4.441771 6.403569 0.000000 9 N 9.104156 11.182450 7.626672 0.000000 10 C 1.319752 1.359461 5.723089 9.870647 0.000000 11 C 2.204442 1.319373 5.634023 11.260011 2.086141 12 C 2.432239 3.600459 3.344619 9.971080 3.469369 13 C 3.305622 4.368066 2.961278 9.982100 4.271426 14 C 4.623432 5.864928 2.476098 10.041599 5.718956 15 C 5.743201 6.869668 3.183056 10.375201 6.752050 16 C 4.730814 6.420604 1.301996 8.886558 5.989383 17 C 6.040417 8.046637 2.305003 7.760697 7.358894 18 C 5.239182 7.352199 1.379473 6.863571 6.542122 19 C 8.177474 10.314702 6.484393 1.159423 9.030096 20 C 5.602406 7.831668 2.463163 5.388894 6.823530 21 C 6.479808 8.736636 3.725846 4.831307 7.663243 22 C 7.191103 9.445280 4.870781 3.508393 8.264412 23 C 7.126902 9.330429 5.080960 2.595449 8.101228 24 C 6.334470 8.483832 4.247644 3.511194 7.305189 25 C 5.522106 7.695566 2.868397 4.834107 6.626325 26 C 4.019934 4.285997 4.427733 11.329526 4.613066 27 C 4.366905 4.325858 5.198923 11.512828 4.689284 28 C 5.435542 4.868228 6.550240 12.830184 5.513170 29 C 6.128825 5.347048 7.216598 13.909288 6.198940 30 C 5.887676 5.310942 6.686471 13.767312 6.141258 31 C 4.901478 4.801206 5.354272 12.541937 5.398301 32 H 2.098369 2.150410 6.350297 9.574081 1.080540 33 H 3.232481 2.146894 6.115740 12.202164 3.146018 34 H 3.212395 4.941194 1.960353 8.143748 4.318394 35 H 5.104907 6.114258 3.317360 10.935050 6.144782 36 H 6.908965 8.944251 3.347150 7.715712 8.216798 37 H 6.837336 9.055745 4.064137 5.635131 8.049402 38 H 8.006247 10.246452 5.828316 3.487946 9.049785 39 H 6.605114 8.632514 4.888499 3.493095 7.450274 40 H 5.141987 7.194481 2.523593 5.648724 6.215433 41 H 4.151117 4.378666 4.951183 10.715688 4.478354 42 H 7.066568 6.056211 8.291700 14.913364 7.010040 43 H 6.685301 5.999309 7.442617 14.673019 6.918292 44 H 3.256716 3.977700 4.043151 10.887600 4.123981 45 H 2.505046 4.191753 2.731714 9.124431 3.742404 46 H 5.631346 6.881324 3.003709 9.652759 6.619536 47 H 6.647318 7.869906 3.484694 10.567951 7.721415 48 H 6.080193 6.861044 4.186290 11.333973 6.941598 11 12 13 14 15 11 C 0.000000 12 C 2.525054 0.000000 13 C 3.336601 1.553683 0.000000 14 C 4.762024 2.551005 1.564262 0.000000 15 C 5.833505 3.921623 2.559096 1.535425 0.000000 16 C 5.437177 2.966140 2.521792 1.506228 2.487795 17 C 7.211780 4.770042 4.811663 3.916974 4.686731 18 C 6.651668 4.352251 4.260570 3.669815 4.361306 19 C 10.304846 8.898857 8.902303 8.914039 9.277433 20 C 7.349336 5.317382 5.267764 4.932886 5.495790 21 C 8.316848 6.335008 6.496659 6.138617 6.788352 22 C 9.185600 7.409081 7.560680 7.335537 7.902798 23 C 9.189138 7.607747 7.598782 7.531620 7.942681 24 C 8.320981 6.784780 6.581297 6.591754 6.877528 25 C 7.358359 5.597795 5.332331 5.231930 5.566832 26 C 3.216602 2.511607 1.526238 2.538031 3.006148 27 C 3.580805 3.564140 2.532130 3.629967 3.685543 28 C 4.219974 4.699096 3.806099 4.780701 4.691551 29 C 4.542646 5.060246 4.349743 5.134329 5.134204 30 C 4.255510 4.381262 3.848767 4.428188 4.667679 31 C 3.599754 3.107493 2.563107 3.124883 3.631297 32 H 3.129135 4.455162 5.201085 6.626527 7.605617 33 H 1.080595 2.860006 3.521932 4.817007 5.830734 34 H 4.312182 2.637297 1.925003 2.510593 3.102103 35 H 4.890877 2.755546 2.167123 1.092511 2.155604 36 H 8.137164 5.728237 5.870664 4.953856 5.686906 37 H 8.554931 6.479227 6.781834 6.302912 7.068938 38 H 10.013549 8.260763 8.516730 8.265629 8.884518 39 H 8.573976 7.250900 6.928367 7.068130 7.214504 40 H 6.824566 5.132240 4.629154 4.609075 4.786024 41 H 3.865997 3.800665 2.722482 3.871794 3.835377 42 H 5.366309 6.104507 5.432550 6.186579 6.103303 43 H 4.921989 5.064354 4.697781 5.102108 5.381225 44 H 2.748786 1.090812 2.189107 2.815735 4.233396 45 H 3.312184 1.090549 2.180811 2.756616 4.192719 46 H 5.999023 4.214056 2.776066 2.167612 1.091818 47 H 6.795986 4.718388 3.511372 2.173255 1.092574 48 H 5.799701 4.243751 2.823048 2.173474 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432117 0.000000 18 C 2.226405 1.365929 0.000000 19 C 7.736525 6.614943 5.704158 0.000000 20 C 3.596170 2.537573 1.474783 4.229476 0.000000 21 C 4.717041 3.035922 2.503723 3.720457 1.399718 22 C 5.972890 4.412321 3.775659 2.453976 2.420680 23 C 6.317296 5.203711 4.268144 1.436027 2.793451 24 C 5.537396 4.938052 3.764275 2.455210 2.420247 25 C 4.154564 3.755575 2.486377 3.722084 1.399261 26 C 3.866634 6.242907 5.753629 10.278158 6.758650 27 C 4.884832 7.246070 6.565740 10.526696 7.380013 28 C 6.140810 8.539173 7.919695 11.864829 8.761928 29 C 6.585616 8.989573 8.556539 12.904440 9.549772 30 C 5.872277 8.207657 7.956008 12.711523 9.085031 31 C 4.524925 6.841267 6.597517 11.465241 7.750502 32 H 6.779874 7.966716 7.062331 8.828440 7.132510 33 H 5.701006 7.615943 7.188778 11.216817 8.037610 34 H 2.481523 4.224684 3.204914 7.087405 3.796136 35 H 2.119661 4.264098 4.328100 9.794027 5.699076 36 H 3.490855 1.079678 2.207531 6.609709 2.938135 37 H 4.822444 2.754840 2.728515 4.585911 2.160071 38 H 6.860723 5.079427 4.649790 2.673109 3.404078 39 H 6.179291 5.874716 4.633338 2.675285 3.403533 40 H 3.775043 4.020385 2.684447 4.596252 2.149522 41 H 4.908057 7.152698 6.297736 9.772656 6.925318 42 H 7.651306 10.057660 9.634790 13.924378 10.622206 43 H 6.513963 8.762348 8.651823 13.599276 9.855723 44 H 3.363479 5.099195 4.955776 9.799193 6.064511 45 H 2.569957 3.919070 3.501226 8.038989 4.420177 46 H 2.772262 4.812642 4.206978 8.592124 5.106076 47 H 2.698726 4.503999 4.416045 9.461183 5.608228 48 H 3.440193 5.718123 5.414200 10.252179 6.540053 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.407964 1.399240 0.000000 24 C 2.787060 2.424304 1.398658 0.000000 25 C 2.412929 2.787993 2.408519 1.386179 0.000000 26 C 8.012220 9.052009 9.014181 7.922830 6.718065 27 C 8.692071 9.598269 9.362175 8.158939 7.080237 28 C 10.075308 10.982168 10.724300 9.501443 8.446407 29 C 10.825050 11.831572 11.701118 10.534113 9.397757 30 C 10.294883 11.401393 11.433063 10.360010 9.134865 31 C 8.937035 10.067462 10.158197 9.135016 7.878075 32 H 7.879881 8.311488 8.044472 7.304830 6.819026 33 H 9.036923 9.991658 10.049822 9.160480 8.115498 34 H 5.110630 5.994547 5.835035 4.726464 3.549322 35 H 6.792840 8.061694 8.388372 7.536566 6.163679 36 H 2.942383 4.260848 5.270738 5.277412 4.277910 37 H 1.084640 2.134087 3.386312 3.871430 3.400360 38 H 2.147887 1.083962 2.155605 3.405587 3.871918 39 H 3.871063 3.405721 2.155077 1.084015 2.148103 40 H 3.393834 3.871561 3.392017 2.143648 1.083585 41 H 8.256248 9.047562 8.679420 7.423610 6.446617 42 H 11.903407 12.898977 12.740946 11.554533 10.439787 43 H 11.018035 12.176706 12.292201 11.265894 10.008116 44 H 6.999848 8.153882 8.478449 7.726580 6.501308 45 H 5.336608 6.428197 6.730127 6.030355 4.854625 46 H 6.465554 7.451321 7.320827 6.158869 4.928087 47 H 6.815406 7.970499 8.110989 7.135424 5.820372 48 H 7.845741 8.947438 8.940048 7.825480 6.543451 26 27 28 29 30 26 C 0.000000 27 C 1.393515 0.000000 28 C 2.406048 1.385579 0.000000 29 C 2.823987 2.428315 1.385243 0.000000 30 C 2.442500 2.786113 2.381932 1.390370 0.000000 31 C 1.394703 2.379126 2.721578 2.393527 1.384108 32 H 5.588680 5.528418 6.321963 7.096014 7.144103 33 H 3.023977 3.480730 3.855873 3.864311 3.447142 34 H 3.197701 3.607172 4.992016 5.876020 5.636109 35 H 2.754830 4.036862 4.995651 5.050973 4.094979 36 H 7.296072 8.320907 9.608757 10.028274 9.201570 37 H 8.305214 9.125332 10.493486 11.128276 10.473916 38 H 10.022335 10.613132 11.997629 12.816637 12.340783 39 H 8.154157 8.206696 9.497200 10.623105 10.590101 40 H 5.914918 6.162843 7.507682 8.508328 8.336421 41 H 2.145037 1.081633 2.146804 3.403001 3.867638 42 H 3.906949 3.403546 2.146322 1.083175 2.163032 43 H 3.409391 3.869075 3.378817 2.163083 1.083479 44 H 2.742220 3.978691 4.912208 4.969624 4.043748 45 H 3.460846 4.470103 5.690288 6.118099 5.425950 46 H 3.332970 3.680973 4.777444 5.484334 5.256222 47 H 4.013275 4.746184 5.673373 5.998700 5.435489 48 H 2.670786 3.206857 3.962222 4.280360 3.887604 31 32 33 34 35 31 C 0.000000 32 H 6.439315 0.000000 33 H 2.994366 4.160184 0.000000 34 H 4.436737 4.953345 4.880554 0.000000 35 H 2.819207 7.125951 4.743227 3.509979 0.000000 36 H 7.837900 8.775617 8.548625 5.263603 5.209453 37 H 9.094728 8.332449 9.211760 5.639197 6.803603 38 H 10.992666 9.052940 10.825631 7.014205 8.929167 39 H 9.440561 7.360656 9.436530 5.011108 8.075582 40 H 7.136989 6.476154 7.538222 2.776267 5.623977 41 H 3.366567 5.174136 4.046710 3.163965 4.519948 42 H 3.386849 7.860129 4.626467 6.928875 6.058969 43 H 2.134952 7.939650 3.985169 6.557956 4.567063 44 H 2.810042 5.157931 2.720659 3.624553 2.575158 45 H 4.109300 4.588692 3.807041 2.528465 3.066402 46 H 4.263198 7.365946 6.151208 2.671011 3.060878 47 H 4.439877 8.572235 6.762025 3.918982 2.516872 48 H 3.085704 7.837473 5.633496 3.762629 2.474337 36 37 38 39 40 36 H 0.000000 37 H 2.338345 0.000000 38 H 4.727971 2.459857 0.000000 39 H 6.287922 4.955386 4.299571 0.000000 40 H 4.742995 4.295710 4.955495 2.474549 0.000000 41 H 8.228409 8.801262 10.084697 7.368822 5.484736 42 H 11.092380 12.211420 13.888384 11.603194 9.530807 43 H 9.706696 11.112898 13.084054 11.548763 9.251585 44 H 5.989713 6.998636 8.949699 8.253263 6.082922 45 H 4.825167 5.435890 7.239669 6.608257 4.563926 46 H 5.824024 6.904159 8.479597 6.379212 4.037942 47 H 5.396473 7.008841 8.906525 7.545104 5.146521 48 H 6.716162 8.127241 9.938934 8.087054 5.699621 41 42 43 44 45 41 H 0.000000 42 H 4.287206 0.000000 43 H 4.950671 2.521069 0.000000 44 H 4.460331 5.966089 4.524193 0.000000 45 H 4.538880 7.172978 6.080384 1.773339 0.000000 46 H 3.519637 6.445655 6.091264 4.761690 4.401715 47 H 4.914129 6.919825 6.017000 4.919135 4.847764 48 H 3.562879 5.182945 4.587356 4.429361 4.751775 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773578 1.771996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327662 0.0729527 0.0654684 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5998744339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5574231248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000035 0.000056 -0.000044 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3521 3343. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3103 758. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714746 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 0.000001943 -0.000008646 2 9 0.000003817 0.000001320 -0.000000566 3 9 0.000005024 -0.000000275 -0.000003061 4 8 0.000005613 0.000004635 -0.000014925 5 7 0.000014301 0.000008096 0.000000224 6 7 0.000004473 -0.000013629 -0.000015367 7 7 0.000012832 -0.000010540 -0.000009204 8 7 -0.000012642 -0.000003433 0.000016667 9 7 -0.000006172 -0.000000182 -0.000004432 10 6 -0.000015059 0.000017748 0.000017781 11 6 -0.000003466 -0.000000131 0.000014468 12 6 -0.000008558 -0.000015776 0.000005570 13 6 -0.000005943 0.000009285 -0.000013573 14 6 -0.000000380 -0.000003485 0.000003427 15 6 0.000009249 0.000007974 0.000007557 16 6 0.000003065 -0.000002435 -0.000004192 17 6 0.000003497 -0.000002019 -0.000004951 18 6 0.000006909 -0.000000934 -0.000003163 19 6 0.000015235 -0.000007675 0.000009739 20 6 0.000009775 -0.000004641 0.000005763 21 6 -0.000000306 -0.000000598 -0.000016740 22 6 0.000014506 -0.000008740 -0.000004172 23 6 -0.000015832 0.000005752 -0.000006553 24 6 0.000004194 -0.000005760 0.000010112 25 6 -0.000019231 0.000008494 0.000003411 26 6 -0.000007013 -0.000004283 0.000012234 27 6 0.000007794 0.000000678 -0.000006664 28 6 -0.000010815 0.000003426 0.000010097 29 6 0.000007159 -0.000002326 -0.000003200 30 6 0.000001018 0.000001664 0.000000557 31 6 -0.000008191 0.000006952 0.000005592 32 1 0.000001434 -0.000000036 -0.000001970 33 1 -0.000003170 -0.000001270 -0.000003704 34 1 -0.000002360 -0.000006503 0.000010786 35 1 -0.000001428 0.000005824 -0.000002932 36 1 0.000003046 0.000001352 -0.000000879 37 1 -0.000000776 0.000000695 -0.000002542 38 1 0.000002960 -0.000002842 -0.000000678 39 1 -0.000002529 -0.000000149 0.000001824 40 1 -0.000001454 0.000000450 -0.000001099 41 1 0.000000180 -0.000000573 -0.000001275 42 1 -0.000002391 0.000001255 0.000002370 43 1 0.000001673 0.000001061 -0.000000208 44 1 -0.000003014 0.000006836 -0.000007231 45 1 0.000002908 0.000003204 0.000004293 46 1 -0.000003606 0.000000371 -0.000001955 47 1 -0.000006136 -0.000003061 0.000000536 48 1 -0.000000717 0.000002282 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019231 RMS 0.000007186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000016335 RMS 0.000004039 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 DE= 1.31D-08 DEPred=-1.21D-10 R=-1.08D+02 Trust test=-1.08D+02 RLast= 1.00D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00114 0.00179 0.00296 0.00440 Eigenvalues --- 0.00736 0.00875 0.01180 0.01384 0.01565 Eigenvalues --- 0.01751 0.01799 0.01854 0.01994 0.02064 Eigenvalues --- 0.02105 0.02144 0.02159 0.02176 0.02187 Eigenvalues --- 0.02208 0.02212 0.02222 0.02234 0.02245 Eigenvalues --- 0.02253 0.02271 0.02274 0.02297 0.02436 Eigenvalues --- 0.02472 0.02727 0.02886 0.03618 0.04206 Eigenvalues --- 0.04676 0.04909 0.05220 0.05435 0.05605 Eigenvalues --- 0.05713 0.06012 0.06106 0.06470 0.07101 Eigenvalues --- 0.07896 0.08058 0.08159 0.08986 0.10552 Eigenvalues --- 0.12053 0.14163 0.15099 0.15502 0.15786 Eigenvalues --- 0.15934 0.15973 0.15992 0.15993 0.16004 Eigenvalues --- 0.16017 0.16026 0.16041 0.16242 0.16763 Eigenvalues --- 0.17995 0.19419 0.20291 0.21659 0.21998 Eigenvalues --- 0.22451 0.22694 0.22848 0.23201 0.23491 Eigenvalues --- 0.23657 0.24363 0.24585 0.24908 0.25049 Eigenvalues --- 0.25304 0.25493 0.25851 0.26006 0.27782 Eigenvalues --- 0.28524 0.29283 0.29854 0.30710 0.30922 Eigenvalues --- 0.33082 0.33512 0.33919 0.34280 0.34575 Eigenvalues --- 0.34652 0.34826 0.35265 0.35308 0.35411 Eigenvalues --- 0.35503 0.35527 0.35576 0.35635 0.35679 Eigenvalues --- 0.35785 0.36131 0.36200 0.36375 0.37166 Eigenvalues --- 0.37902 0.38936 0.39848 0.41322 0.42529 Eigenvalues --- 0.42977 0.44375 0.45694 0.45783 0.45947 Eigenvalues --- 0.46807 0.46967 0.47445 0.48083 0.48190 Eigenvalues --- 0.48560 0.49638 0.50635 0.51230 0.51996 Eigenvalues --- 0.52533 0.53793 0.54504 0.55626 0.58936 Eigenvalues --- 0.64373 0.67392 1.27753 Eigenvalue 1 is 1.27D-06 Eigenvector: D65 D63 D67 D76 D75 1 0.31544 0.30408 0.29902 -0.22186 -0.21454 D66 D64 D68 D74 D73 1 0.21341 0.20204 0.19698 -0.19549 -0.18817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-8.06418873D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00577 0.69065 0.00515 0.23615 0.06228 Iteration 1 RMS(Cart)= 0.00019806 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 3.27892 -0.00001 -0.00002 0.00000 -0.00002 3.27889 R2 3.24820 0.00000 0.00001 0.00000 0.00001 3.24821 R3 2.56253 0.00000 -0.00001 0.00000 -0.00001 2.56252 R4 2.53649 0.00001 0.00002 0.00000 0.00002 2.53651 R5 2.64961 0.00000 0.00002 0.00000 0.00002 2.64963 R6 1.83769 0.00001 0.00003 0.00000 0.00003 1.83772 R7 2.55478 -0.00001 -0.00002 0.00000 -0.00002 2.55477 R8 2.54333 -0.00001 -0.00002 0.00000 -0.00002 2.54331 R9 2.73138 0.00001 0.00004 0.00000 0.00004 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49325 0.00000 0.00001 0.00000 0.00001 2.49326 R13 2.46042 0.00001 0.00000 0.00000 0.00000 2.46042 R14 2.60683 -0.00001 -0.00002 0.00000 -0.00002 2.60680 R15 2.19099 -0.00001 -0.00001 0.00000 -0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04203 0.00000 0.00001 0.00000 0.00001 2.04204 R18 2.93604 0.00000 -0.00002 0.00000 -0.00002 2.93601 R19 2.06134 0.00001 0.00002 0.00000 0.00002 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95603 0.00000 -0.00002 0.00000 -0.00002 2.95600 R22 2.88417 -0.00001 -0.00004 0.00000 -0.00004 2.88414 R23 2.90153 -0.00001 -0.00003 0.00000 -0.00003 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06455 0.00000 0.00002 0.00000 0.00002 2.06457 R26 2.06324 0.00000 -0.00001 0.00000 -0.00001 2.06323 R27 2.06467 0.00001 0.00002 0.00000 0.00002 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 -0.00001 0.00000 -0.00001 2.04029 R31 2.78694 0.00000 0.00001 0.00000 0.00001 2.78695 R32 2.71370 0.00001 0.00004 0.00000 0.00004 2.71373 R33 2.64508 -0.00001 -0.00003 0.00000 -0.00003 2.64506 R34 2.64422 -0.00002 -0.00004 0.00000 -0.00004 2.64418 R35 2.61834 0.00001 0.00002 0.00000 0.00002 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64418 -0.00002 -0.00003 0.00000 -0.00003 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64308 -0.00001 -0.00002 0.00000 -0.00002 2.64306 R40 2.61950 0.00001 0.00002 0.00000 0.00002 2.61952 R41 2.04849 0.00000 -0.00001 0.00000 -0.00001 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63336 0.00001 0.00002 0.00000 0.00002 2.63338 R44 2.63561 0.00000 0.00001 0.00000 0.00001 2.63562 R45 2.61837 -0.00001 -0.00002 0.00000 -0.00002 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61773 0.00000 -0.00001 0.00000 -0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 -0.00001 0.00000 -0.00001 2.04690 R50 2.61558 0.00000 0.00001 0.00000 0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 -0.00001 0.00000 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0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00001 3.13317 D105 -0.02549 0.00000 -0.00005 0.00000 -0.00005 -0.02554 D106 3.10532 0.00000 -0.00004 0.00000 -0.00004 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00186 0.00000 0.00001 0.00000 0.00001 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00826 0.00000 -0.00002 0.00000 -0.00002 0.00824 D112 -3.13149 0.00000 -0.00002 0.00000 -0.00002 -3.13151 D113 -3.14112 0.00000 0.00001 0.00000 0.00001 -3.14111 D114 -0.00088 0.00000 0.00001 0.00000 0.00001 -0.00087 D115 -0.00137 0.00000 0.00001 0.00000 0.00001 -0.00136 D116 3.13886 0.00000 0.00001 0.00000 0.00001 3.13887 D117 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00039 D118 3.14131 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13982 0.00000 -0.00001 0.00000 -0.00001 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13225 0.00000 0.00001 0.00000 0.00001 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00868 0.00000 0.00001 0.00000 0.00001 -0.00867 D124 -3.13968 0.00000 -0.00001 0.00000 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001068 0.000006 NO RMS Displacement 0.000198 0.000004 NO Predicted change in Energy=-1.292190D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989272 7.925549 6.668346 2 9 0 -2.028225 10.802313 2.837146 3 9 0 2.391098 9.503478 -0.018393 4 8 0 1.075347 8.397861 4.446940 5 7 0 1.119885 11.156107 5.091830 6 7 0 2.129491 10.893419 5.951708 7 7 0 2.733814 12.507394 4.485929 8 7 0 -0.506219 7.357882 6.483811 9 7 0 3.781043 4.284458 11.992057 10 6 0 3.068726 11.728254 5.548426 11 6 0 1.501767 12.113257 4.226169 12 6 0 -0.106919 10.393142 5.136784 13 6 0 -0.065874 9.168160 4.181990 14 6 0 -1.361321 8.310565 4.364274 15 6 0 -1.360254 7.093007 3.428840 16 6 0 -1.492472 7.854036 5.793643 17 6 0 -2.205977 7.239942 8.036167 18 6 0 -0.887112 7.011710 7.763653 19 6 0 2.993959 4.749283 11.278831 20 6 0 0.112629 6.436724 8.682844 21 6 0 -0.104846 6.412639 10.065341 22 6 0 0.834272 5.857798 10.919753 23 6 0 2.016935 5.323378 10.396751 24 6 0 2.249902 5.351656 9.017931 25 6 0 1.301822 5.905303 8.171678 26 6 0 0.050678 9.656701 2.740779 27 6 0 1.176476 9.341452 1.982420 28 6 0 1.295302 9.822032 0.688308 29 6 0 0.326977 10.619187 0.100286 30 6 0 -0.801752 10.940562 0.845823 31 6 0 -0.918480 10.458270 2.137927 32 1 0 4.028411 11.781748 6.042094 33 1 0 0.857905 12.485121 3.442039 34 1 0 0.938950 7.978516 5.313696 35 1 0 -2.220446 8.942261 4.126648 36 1 0 -2.753892 7.027074 8.941801 37 1 0 -1.006068 6.846810 10.484555 38 1 0 0.661435 5.844389 11.989762 39 1 0 3.168348 4.939360 8.616002 40 1 0 1.476627 5.924617 7.102459 41 1 0 1.956726 8.728768 2.413416 42 1 0 0.456140 10.978320 -0.913420 43 1 0 -1.591104 11.560462 0.437691 44 1 0 -0.943937 11.045954 4.885526 45 1 0 -0.221649 10.056376 6.167671 46 1 0 -0.473680 6.482270 3.610621 47 1 0 -2.250300 6.481981 3.596794 48 1 0 -1.354228 7.413458 2.384614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886458 0.000000 3 F 8.726437 5.419547 0.000000 4 O 4.656055 4.243228 4.784641 0.000000 5 N 5.459585 3.888363 5.519198 2.832983 0.000000 6 N 5.960164 5.195710 6.135347 3.098929 1.351925 7 N 7.649180 5.320038 5.424931 4.431738 2.190402 8 N 2.553791 5.242020 7.434830 2.780603 4.359855 9 N 9.350754 12.650787 13.168942 9.009421 10.095269 10 C 7.239760 5.846992 6.033099 4.034644 2.081782 11 C 6.608370 4.013577 5.061439 3.746297 1.345860 12 C 4.091778 3.024429 5.797193 2.419666 1.445402 13 C 4.033894 2.886153 4.877742 1.402122 2.487121 14 C 2.847316 2.997614 5.891643 2.439632 3.844845 15 C 3.720379 3.815133 5.636172 2.944711 5.042362 16 C 1.735116 4.209542 7.182099 2.950093 4.268562 17 C 1.718878 6.304911 9.546341 4.999041 5.921724 18 C 2.540448 6.319912 8.804307 4.095516 5.323787 19 C 8.194162 11.537918 12.271638 7.979219 9.101568 20 C 3.987053 7.603539 9.503049 4.766106 6.015191 21 C 4.706207 8.672683 10.838114 6.074569 6.981136 22 C 6.080259 9.898013 11.634334 6.957539 7.881519 23 C 6.762721 10.174953 11.228912 6.763082 7.935213 24 C 6.292410 9.285157 9.945488 5.617198 7.098089 25 C 4.975428 7.970392 9.011695 4.487517 6.090115 26 C 5.259654 2.375615 3.621336 2.354912 2.986447 27 C 6.427762 3.624193 2.346234 2.640918 3.600640 28 C 7.597044 4.077289 1.342263 4.025414 4.604513 29 C 7.835343 3.615372 2.349358 4.938395 5.082568 30 C 6.912114 2.342801 3.606434 4.791333 4.665590 31 C 5.588161 1.356026 4.063822 3.681328 3.656153 32 H 8.031833 6.921981 6.678384 4.766109 3.123132 33 H 6.782294 3.395214 4.818242 4.214594 2.134648 34 H 4.155576 4.786570 5.732837 0.972481 3.190462 35 H 2.843417 2.271466 6.225967 3.355772 4.121953 36 H 2.455862 7.214280 10.624904 6.061840 6.846702 37 H 4.433986 8.670276 11.353878 6.571975 7.222964 38 H 6.780587 10.751077 12.671877 7.974065 8.718141 39 H 7.115264 9.735182 9.797351 5.807148 7.433972 40 H 4.912884 7.366736 8.021910 3.650992 5.615905 41 H 6.573620 4.512091 2.588929 2.240881 3.710281 42 H 8.869805 4.502198 2.592353 5.981275 6.044436 43 H 7.347688 2.554065 4.505233 5.760737 5.401295 44 H 4.135066 2.330429 6.127814 3.358908 2.077030 45 H 3.528574 3.861675 6.737918 2.719152 2.041214 46 H 4.214373 4.655926 5.523078 2.601615 5.155403 47 H 3.473385 4.392227 6.613743 3.931065 5.953213 48 H 4.613671 3.484738 4.916309 3.335427 5.240008 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441860 6.403657 0.000000 9 N 9.104494 11.182814 7.626751 0.000000 10 C 1.319753 1.359458 5.723228 9.871063 0.000000 11 C 2.204434 1.319379 5.634053 11.260294 2.086134 12 C 2.432264 3.600478 3.344656 9.971310 3.469395 13 C 3.305760 4.368194 2.961316 9.982308 4.271645 14 C 4.623510 5.865007 2.476134 10.041739 5.719102 15 C 5.743372 6.869820 3.183140 10.375431 6.752336 16 C 4.730903 6.420697 1.301997 8.886629 5.989510 17 C 6.040624 8.046849 2.304972 7.760693 7.359096 18 C 5.239342 7.352355 1.379460 6.863597 6.542299 19 C 8.177772 10.315013 6.484463 1.159420 9.030458 20 C 5.602585 7.831842 2.463179 5.388914 6.823736 21 C 6.480095 8.736926 3.725847 4.831306 7.663540 22 C 7.191421 9.445607 4.870806 3.508374 8.264756 23 C 7.127161 9.330692 5.081005 2.595464 8.101540 24 C 6.334616 8.483974 4.247695 3.511229 7.305405 25 C 5.522191 7.695645 2.868431 4.834146 6.626474 26 C 4.020075 4.286166 4.427752 11.329729 4.613332 27 C 4.367160 4.326205 5.198897 11.513027 4.689759 28 C 5.435727 4.868513 6.550219 12.830370 5.513571 29 C 6.128899 5.347153 7.216628 13.909478 6.199149 30 C 5.887655 5.310891 6.686542 13.767508 6.141298 31 C 4.901471 4.801175 5.354351 12.542143 5.398350 32 H 2.098379 2.150394 6.350479 9.574582 1.080539 33 H 3.232474 2.146914 6.115700 12.202394 3.146021 34 H 3.212648 4.941404 1.960324 8.143959 4.318748 35 H 5.104881 6.114241 3.317386 10.935157 6.144799 36 H 6.909176 8.944474 3.347115 7.715658 8.216993 37 H 6.837652 9.056073 4.064111 5.635125 8.049709 38 H 8.006621 10.246849 5.828342 3.487885 9.050178 39 H 6.605188 8.632582 4.888552 3.493141 7.450439 40 H 5.141931 7.194422 2.523619 5.648772 6.215465 41 H 4.151515 4.379177 4.951115 10.715894 4.479035 42 H 7.066633 6.056306 8.291727 14.913555 7.010240 43 H 6.685220 5.999153 7.442730 14.673227 6.918222 44 H 3.256681 3.977604 4.043265 10.887886 4.123886 45 H 2.505023 4.191719 2.731812 9.124695 3.742354 46 H 5.631645 6.881591 3.003827 9.653057 6.619976 47 H 6.647479 7.870042 3.484809 10.568191 7.721677 48 H 6.080344 6.861180 4.186362 11.334223 6.941880 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336622 1.553672 0.000000 14 C 4.762017 2.550964 1.564250 0.000000 15 C 5.833508 3.921583 2.559085 1.535411 0.000000 16 C 5.437224 2.966189 2.521811 1.506226 2.487758 17 C 7.211979 4.770233 4.811730 3.916947 4.686608 18 C 6.651791 4.352381 4.260637 3.669834 4.361316 19 C 10.305086 8.899063 8.902484 8.914162 9.277638 20 C 7.349468 5.317516 5.267855 4.932936 5.495876 21 C 8.317102 6.335225 6.496787 6.138649 6.788379 22 C 9.185880 7.409312 7.560834 7.335598 7.902877 23 C 9.189338 7.607924 7.598927 7.531711 7.942844 24 C 8.321055 6.784872 6.581402 6.591859 6.877752 25 C 7.358377 5.597841 5.332396 5.232011 5.567028 26 C 3.216630 2.511577 1.526219 2.538022 3.006108 27 C 3.580940 3.564150 2.532108 3.629926 3.685463 28 C 4.220048 4.699078 3.806069 4.780680 4.691490 29 C 4.542608 5.060205 4.349726 5.134363 5.134196 30 C 4.255368 4.381189 3.848757 4.428261 4.667717 31 C 3.599630 3.107414 2.563106 3.124958 3.631338 32 H 3.129124 4.455196 5.201347 6.626719 7.605992 33 H 1.080602 2.859970 3.521807 4.816886 5.830549 34 H 4.312257 2.637339 1.925016 2.510559 3.102120 35 H 4.890806 2.755435 2.167088 1.092521 2.155599 36 H 8.137387 5.728440 5.870732 4.953822 5.686766 37 H 8.555239 6.479475 6.781959 6.302906 7.068888 38 H 10.013903 8.261042 8.516909 8.265690 8.884574 39 H 8.573969 7.250936 6.928450 7.068247 7.214783 40 H 6.824438 5.132174 4.629150 4.609160 4.786283 41 H 3.866242 3.800724 2.722467 3.871714 3.835252 42 H 5.366265 6.104461 5.432530 6.186610 6.103292 43 H 4.921788 5.064279 4.697788 5.102224 5.381303 44 H 2.748700 1.090823 2.189079 2.815718 4.233326 45 H 3.312152 1.090551 2.180854 2.756619 4.192753 46 H 5.999109 4.214096 2.776108 2.167617 1.091814 47 H 6.795984 4.718351 3.511372 2.173254 1.092585 48 H 5.799668 4.243670 2.823012 2.173455 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614952 5.704188 0.000000 20 C 3.596193 2.537575 1.474789 4.229500 0.000000 21 C 4.717047 3.035907 2.503715 3.720471 1.399704 22 C 5.972914 4.412313 3.775664 2.453974 2.420679 23 C 6.317338 5.203706 4.268155 1.436046 2.793456 24 C 5.537446 4.938051 3.764286 2.455227 2.420246 25 C 4.154599 3.755566 2.486373 3.722111 1.399242 26 C 3.866638 6.242943 5.753668 10.278326 6.758715 27 C 4.884783 7.246046 6.565725 10.526847 7.380033 28 C 6.140777 8.539156 7.919682 11.864965 8.761942 29 C 6.585649 8.989625 8.556582 12.904590 9.549829 30 C 5.872364 8.207770 7.956101 12.711688 9.085128 31 C 4.525015 6.841382 6.597618 11.465419 7.750610 32 H 6.780029 7.966927 7.062535 8.828877 7.132755 33 H 5.700987 7.616120 7.188857 11.217007 8.037697 34 H 2.481463 4.224678 3.204919 7.087584 3.796194 35 H 2.119682 4.264087 4.328119 9.794121 5.699112 36 H 3.490837 1.079674 2.207518 6.609678 2.938114 37 H 4.822422 2.754803 2.728489 4.585925 2.160050 38 H 6.860750 5.079422 4.649799 2.673079 3.404079 39 H 6.179344 5.874714 4.633345 2.675294 3.403526 40 H 3.775077 4.020381 2.684438 4.596280 2.149502 41 H 4.907958 7.152623 6.297677 9.772806 6.925308 42 H 7.651336 10.057706 9.634829 13.924526 10.622259 43 H 6.514104 8.762523 8.651964 13.599459 9.855859 44 H 3.363615 5.099511 4.956004 9.799462 6.064731 45 H 2.570056 3.919328 3.501427 8.039237 4.420375 46 H 2.772232 4.812523 4.207008 8.592393 5.106200 47 H 2.698701 4.503832 4.416064 9.461406 5.608332 48 H 3.440160 5.718010 5.414209 10.252398 6.540136 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012324 9.052143 9.014308 7.922919 6.718110 27 C 8.692142 9.598378 9.362277 8.158991 7.080236 28 C 10.075372 10.982266 10.724388 9.501482 8.446398 29 C 10.825148 11.831696 11.701228 10.534179 9.397787 30 C 10.295012 11.401541 11.433196 10.360107 9.134933 31 C 8.937171 10.067619 10.158343 9.135131 7.878160 32 H 7.880207 8.311875 8.044850 7.305121 6.819239 33 H 9.037149 9.991906 10.049972 9.160489 8.115451 34 H 5.110735 5.994688 5.835174 4.726558 3.549359 35 H 6.792851 8.061730 8.388438 7.536651 6.163745 36 H 2.942332 4.260801 5.270697 5.277384 4.277883 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256300 9.047659 8.679513 7.423642 6.446583 42 H 11.903501 12.899098 12.741052 11.554596 10.439813 43 H 11.018198 12.176882 12.292357 11.266017 10.008217 44 H 7.000155 8.154195 8.478693 7.726734 6.501425 45 H 5.336881 6.428477 6.730352 6.030501 4.854731 46 H 6.465624 7.451451 7.321048 6.159155 4.928341 47 H 6.815415 7.970566 8.111169 7.135698 5.820627 48 H 7.845773 8.947525 8.940218 7.825706 6.543641 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588995 5.528972 6.322452 7.096284 7.144180 33 H 3.023795 3.480608 3.855696 3.864052 3.446804 34 H 3.197692 3.607133 4.991969 5.875993 5.636102 35 H 2.754825 4.036848 4.995665 5.051043 4.095084 36 H 7.296110 8.320884 9.608741 10.028331 9.201690 37 H 8.305316 9.125406 10.493556 11.128382 10.474050 38 H 10.022496 10.613275 11.997762 12.816794 12.340959 39 H 8.154227 8.206728 9.497217 10.623147 10.590175 40 H 5.914899 6.162763 7.507600 8.508297 8.336439 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742119 3.978631 4.912109 4.969494 4.043578 45 H 3.460851 4.470145 5.690297 6.118080 5.425898 46 H 3.332955 3.680892 4.777365 5.484304 5.256244 47 H 4.013242 4.746111 5.673317 5.998700 5.435538 48 H 2.670722 3.206771 3.962157 4.280339 3.887617 31 32 33 34 35 31 C 0.000000 32 H 6.439398 0.000000 33 H 2.994057 4.160185 0.000000 34 H 4.436748 4.953777 4.880487 0.000000 35 H 2.819292 7.125997 4.743078 3.509939 0.000000 36 H 7.838019 8.775811 8.548844 5.263599 5.209434 37 H 9.094862 8.332770 9.212057 5.639295 6.803574 38 H 10.992847 9.053370 10.825964 7.014369 8.929200 39 H 9.440657 7.360910 9.436449 5.011179 8.075681 40 H 7.137025 6.476262 7.538018 2.776198 5.624053 41 H 3.366583 5.174927 4.046685 3.163917 4.519901 42 H 3.386850 7.860395 4.626217 6.928846 6.059037 43 H 2.134960 7.939601 3.984814 6.557968 4.567215 44 H 2.809861 5.157838 2.720567 3.624606 2.575052 45 H 4.109249 4.588648 3.807008 2.528590 3.066303 46 H 4.263244 7.366502 6.151077 2.671093 3.060888 47 H 4.439922 8.572587 6.761847 3.919016 2.516867 48 H 3.085711 7.837852 5.633244 3.762642 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338264 0.000000 38 H 4.727925 2.459890 0.000000 39 H 6.287895 4.955361 4.299529 0.000000 40 H 4.742982 4.295671 4.955472 2.474564 0.000000 41 H 8.228335 8.801318 10.084831 7.368835 5.484605 42 H 11.092431 12.211523 13.888539 11.603233 9.530773 43 H 9.706883 11.113068 13.084257 11.548860 9.251641 44 H 5.990050 6.998987 8.950066 8.253354 6.082929 45 H 4.825424 5.436186 7.239987 6.608348 4.563925 46 H 5.823887 6.904151 8.479704 6.379560 4.038268 47 H 5.396280 7.008743 8.906551 7.545455 5.146876 48 H 6.716029 8.127199 9.939001 8.087339 5.699864 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460327 5.965950 4.524023 0.000000 45 H 4.538975 7.172952 6.080325 1.773376 0.000000 46 H 3.519506 6.445617 6.091318 4.761695 4.401848 47 H 4.914011 6.919820 6.017096 4.919072 4.847797 48 H 3.562763 5.182924 4.587403 4.429213 4.751765 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5813078917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5388571018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000021 -0.000060 0.000047 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1285 223. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2956 903. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000202 0.000000363 0.000000212 2 9 0.000000109 0.000001017 0.000000785 3 9 -0.000000443 0.000000862 0.000000154 4 8 -0.000000398 0.000000042 0.000000001 5 7 0.000000110 -0.000000074 0.000000543 6 7 0.000000529 -0.000000641 0.000000238 7 7 0.000000452 -0.000000203 0.000000606 8 7 0.000000073 -0.000000249 -0.000000174 9 7 -0.000000091 -0.000002096 -0.000001171 10 6 0.000000484 -0.000000340 0.000000550 11 6 0.000000982 0.000000196 0.000000551 12 6 0.000000529 0.000000200 0.000000506 13 6 0.000000249 0.000000283 0.000000209 14 6 -0.000000516 0.000000382 -0.000000119 15 6 -0.000000304 0.000000678 -0.000000248 16 6 0.000000153 0.000000501 0.000000015 17 6 0.000000073 -0.000000068 -0.000000128 18 6 -0.000000117 -0.000000278 -0.000000175 19 6 -0.000000057 -0.000001843 -0.000000967 20 6 -0.000000160 -0.000000710 -0.000000387 21 6 -0.000000018 -0.000000841 -0.000000694 22 6 -0.000000038 -0.000001330 -0.000000491 23 6 -0.000000196 -0.000001357 -0.000000800 24 6 -0.000000166 -0.000001144 -0.000001024 25 6 -0.000000438 -0.000000731 -0.000000663 26 6 -0.000000183 0.000000759 0.000000251 27 6 -0.000000272 0.000000729 0.000000124 28 6 0.000000112 0.000000894 -0.000000003 29 6 -0.000000301 0.000001151 0.000000647 30 6 0.000000064 0.000001235 0.000000484 31 6 0.000000221 0.000000880 0.000000575 32 1 0.000000612 -0.000000820 0.000000410 33 1 0.000000498 0.000000307 0.000000899 34 1 0.000000051 -0.000000053 -0.000000157 35 1 -0.000000004 0.000000692 0.000000334 36 1 0.000000096 -0.000000233 -0.000000092 37 1 0.000000149 -0.000000857 -0.000000321 38 1 0.000000144 -0.000001508 -0.000000624 39 1 -0.000000344 -0.000001213 -0.000000995 40 1 -0.000000376 -0.000000515 -0.000000680 41 1 -0.000000174 0.000000365 -0.000000068 42 1 -0.000000067 0.000001392 0.000000524 43 1 0.000000109 0.000001435 0.000000865 44 1 0.000000419 0.000000340 0.000000646 45 1 0.000000216 -0.000000075 0.000000457 46 1 -0.000000548 0.000000531 -0.000000413 47 1 -0.000000552 0.000000900 -0.000000188 48 1 -0.000000469 0.000001046 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002096 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000072 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 DE= -1.31D-08 DEPred=-1.29D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.01D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00056 0.00329 0.00337 0.00435 Eigenvalues --- 0.00758 0.00885 0.01092 0.01388 0.01473 Eigenvalues --- 0.01716 0.01819 0.01850 0.01931 0.02031 Eigenvalues --- 0.02103 0.02135 0.02159 0.02176 0.02190 Eigenvalues --- 0.02196 0.02214 0.02220 0.02221 0.02243 Eigenvalues --- 0.02246 0.02272 0.02293 0.02301 0.02451 Eigenvalues --- 0.02465 0.02553 0.02942 0.03596 0.04149 Eigenvalues --- 0.04542 0.05063 0.05278 0.05382 0.05533 Eigenvalues --- 0.05618 0.05915 0.06176 0.06554 0.06808 Eigenvalues --- 0.07416 0.08031 0.08492 0.08592 0.10636 Eigenvalues --- 0.11681 0.14245 0.14664 0.15562 0.15763 Eigenvalues --- 0.15812 0.15963 0.15994 0.15999 0.16009 Eigenvalues --- 0.16019 0.16031 0.16050 0.16311 0.16836 Eigenvalues --- 0.17985 0.19420 0.19815 0.21132 0.21986 Eigenvalues --- 0.22136 0.22581 0.22856 0.23005 0.23332 Eigenvalues --- 0.23804 0.24343 0.24553 0.24744 0.24987 Eigenvalues --- 0.25198 0.25440 0.25833 0.26024 0.26782 Eigenvalues --- 0.27857 0.28829 0.29616 0.30298 0.30745 Eigenvalues --- 0.31808 0.32958 0.33323 0.34089 0.34532 Eigenvalues --- 0.34553 0.34667 0.34938 0.35274 0.35436 Eigenvalues --- 0.35482 0.35495 0.35544 0.35608 0.35691 Eigenvalues --- 0.35797 0.36074 0.36237 0.36317 0.36829 Eigenvalues --- 0.37553 0.39150 0.40016 0.41310 0.42426 Eigenvalues --- 0.43026 0.43578 0.45724 0.45793 0.45963 Eigenvalues --- 0.46770 0.46875 0.47299 0.47976 0.48204 Eigenvalues --- 0.48451 0.49854 0.50748 0.51081 0.51859 Eigenvalues --- 0.52549 0.53749 0.55153 0.55265 0.59354 Eigenvalues --- 0.64396 0.68474 1.27546 Eigenvalue 1 is 1.52D-05 Eigenvector: D19 D18 D17 D16 D15 1 0.28527 0.26940 0.26037 0.23647 0.22060 D58 D14 D57 D59 D61 1 0.21606 0.21157 0.20473 0.19804 0.18921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-3.35339671D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16533 0.00514 0.52355 0.00544 0.30054 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 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.635818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989266 7.925556 6.668345 2 9 0 -2.028227 10.802308 2.837151 3 9 0 2.391099 9.503498 -0.018394 4 8 0 1.075349 8.397855 4.446933 5 7 0 1.119885 11.156105 5.091824 6 7 0 2.129501 10.893410 5.951688 7 7 0 2.733804 12.507404 4.485921 8 7 0 -0.506215 7.357878 6.483811 9 7 0 3.781030 4.284448 11.992069 10 6 0 3.068729 11.728253 5.548407 11 6 0 1.501756 12.113266 4.226169 12 6 0 -0.106916 10.393135 5.136783 13 6 0 -0.065872 9.168155 4.181987 14 6 0 -1.361318 8.310558 4.364271 15 6 0 -1.360248 7.092999 3.428838 16 6 0 -1.492467 7.854034 5.793642 17 6 0 -2.205973 7.239950 8.036168 18 6 0 -0.887108 7.011712 7.763654 19 6 0 2.993950 4.749275 11.278841 20 6 0 0.112629 6.436725 8.682848 21 6 0 -0.104846 6.412644 10.065344 22 6 0 0.834269 5.857800 10.919758 23 6 0 2.016929 5.323373 10.396758 24 6 0 2.249897 5.351647 9.017939 25 6 0 1.301820 5.905297 8.171684 26 6 0 0.050678 9.656701 2.740778 27 6 0 1.176477 9.341459 1.982418 28 6 0 1.295303 9.822044 0.688307 29 6 0 0.326974 10.619198 0.100289 30 6 0 -0.801756 10.940566 0.845827 31 6 0 -0.918483 10.458269 2.137930 32 1 0 4.028419 11.781743 6.042066 33 1 0 0.857884 12.485136 3.442050 34 1 0 0.938960 7.978514 5.313692 35 1 0 -2.220444 8.942252 4.126644 36 1 0 -2.753888 7.027086 8.941802 37 1 0 -1.006065 6.846822 10.484557 38 1 0 0.661432 5.844396 11.989768 39 1 0 3.168342 4.939345 8.616012 40 1 0 1.476624 5.924607 7.102465 41 1 0 1.956729 8.728777 2.413412 42 1 0 0.456135 10.978335 -0.913416 43 1 0 -1.591110 11.560466 0.437698 44 1 0 -0.943936 11.045946 4.885528 45 1 0 -0.221642 10.056369 6.167670 46 1 0 -0.473672 6.482264 3.610619 47 1 0 -2.250293 6.481972 3.596792 48 1 0 -1.354222 7.413452 2.384613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886445 0.000000 3 F 8.726437 5.419547 0.000000 4 O 4.656053 4.243227 4.784641 0.000000 5 N 5.459578 3.888359 5.519187 2.832986 0.000000 6 N 5.960162 5.195705 6.135321 3.098922 1.351924 7 N 7.649173 5.320032 5.424919 4.431748 2.190402 8 N 2.553792 5.242017 7.434836 2.780606 4.359857 9 N 9.350755 12.650790 13.168964 9.009435 10.095284 10 C 7.239757 5.846987 6.033074 4.034645 2.081782 11 C 6.608360 4.013573 5.061436 3.746310 1.345861 12 C 4.091769 3.024429 5.797188 2.419667 1.445401 13 C 4.033889 2.886152 4.877741 1.402122 2.487120 14 C 2.847314 2.997612 5.891646 2.439631 3.844846 15 C 3.720383 3.815136 5.636179 2.944706 5.042361 16 C 1.735116 4.209536 7.182101 2.950092 4.268560 17 C 1.718878 6.304900 9.546344 4.999042 5.921719 18 C 2.540449 6.319906 8.804312 4.095519 5.323786 19 C 8.194163 11.537920 12.271657 7.979231 9.101581 20 C 3.987053 7.603535 9.503059 4.766113 6.015195 21 C 4.706207 8.672677 10.838122 6.074575 6.981138 22 C 6.080259 9.898009 11.634346 6.957548 7.881525 23 C 6.762722 10.174953 11.228929 6.763093 7.935224 24 C 6.292410 9.285160 9.945508 5.617210 7.098102 25 C 4.975429 7.970393 9.011712 4.487528 6.090125 26 C 5.259649 2.375615 3.621336 2.354912 2.986441 27 C 6.427761 3.624193 2.346234 2.640918 3.600631 28 C 7.597042 4.077290 1.342262 4.025414 4.604503 29 C 7.835337 3.615372 2.349359 4.938395 5.082558 30 C 6.912106 2.342801 3.606434 4.791333 4.665582 31 C 5.588152 1.356026 4.063822 3.681327 3.656147 32 H 8.031832 6.921975 6.678352 4.766107 3.123132 33 H 6.782279 3.395210 4.818256 4.214611 2.134648 34 H 4.155580 4.786571 5.732837 0.972481 3.190461 35 H 2.843414 2.271464 6.225967 3.355772 4.121956 36 H 2.455862 7.214267 10.624906 6.061841 6.846696 37 H 4.433985 8.670265 11.353881 6.571978 7.222960 38 H 6.780587 10.751072 12.671887 7.974073 8.718146 39 H 7.115265 9.735188 9.797375 5.807162 7.433988 40 H 4.912884 7.366739 8.021929 3.651003 5.615916 41 H 6.573620 4.512090 2.588929 2.240880 3.710272 42 H 8.869800 4.502199 2.592353 5.981274 6.044425 43 H 7.347679 2.554066 4.505233 5.760736 5.401286 44 H 4.135051 2.330428 6.127810 3.358908 2.077030 45 H 3.528567 3.861675 6.737913 2.719153 2.041215 46 H 4.214379 4.655928 5.523088 2.601610 5.155403 47 H 3.473392 4.392228 6.613751 3.931061 5.953212 48 H 4.613673 3.484740 4.916316 3.335420 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441862 6.403663 0.000000 9 N 9.104512 11.182842 7.626753 0.000000 10 C 1.319753 1.359458 5.723232 9.871089 0.000000 11 C 2.204434 1.319378 5.634058 11.260315 2.086134 12 C 2.432263 3.600478 3.344654 9.971315 3.469394 13 C 3.305754 4.368197 2.961317 9.982317 4.271643 14 C 4.623509 5.865010 2.476136 10.041744 5.719103 15 C 5.743365 6.869823 3.183141 10.375433 6.752332 16 C 4.730902 6.420697 1.301997 8.886631 5.989510 17 C 6.040626 8.046845 2.304972 7.760693 7.359097 18 C 5.239345 7.352359 1.379460 6.863598 6.542304 19 C 8.177788 10.315037 6.484464 1.159420 9.030482 20 C 5.602593 7.831851 2.463180 5.388915 6.823747 21 C 6.480103 8.736933 3.725848 4.831306 7.663550 22 C 7.191433 9.445619 4.870807 3.508374 8.264772 23 C 7.127175 9.330713 5.081006 2.595464 8.101560 24 C 6.334629 8.483998 4.247696 3.511229 7.305426 25 C 5.522201 7.695664 2.868432 4.834147 6.626490 26 C 4.020062 4.286163 4.427754 11.329740 4.613322 27 C 4.367139 4.326199 5.198902 11.513043 4.689742 28 C 5.435705 4.868502 6.550224 12.830387 5.513551 29 C 6.128880 5.347142 7.216631 13.909493 6.199130 30 C 5.887641 5.310881 6.686543 13.767518 6.141284 31 C 4.901459 4.801168 5.354351 12.542151 5.398340 32 H 2.098379 2.150395 6.350483 9.574611 1.080539 33 H 3.232474 2.146914 6.115705 12.202414 3.146021 34 H 3.212638 4.941408 1.960331 8.143968 4.318744 35 H 5.104883 6.114243 3.317387 10.935161 6.144800 36 H 6.909177 8.944469 3.347115 7.715656 8.216993 37 H 6.837657 9.056072 4.064111 5.635125 8.049714 38 H 8.006633 10.246859 5.828343 3.487884 9.050193 39 H 6.605202 8.632612 4.888553 3.493142 7.450463 40 H 5.141939 7.194443 2.523619 5.648773 6.215481 41 H 4.151491 4.379173 4.951121 10.715913 4.479017 42 H 7.066613 6.056292 8.291730 14.913571 7.010219 43 H 6.685208 5.999141 7.442730 14.673235 6.918208 44 H 3.256683 3.977602 4.043260 10.887887 4.123886 45 H 2.505027 4.191720 2.731809 9.124697 3.742356 46 H 5.631636 6.881596 3.003830 9.653062 6.619972 47 H 6.647474 7.870045 3.484809 10.568190 7.721675 48 H 6.080334 6.861181 4.186362 11.334227 6.941873 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336628 1.553672 0.000000 14 C 4.762022 2.550966 1.564251 0.000000 15 C 5.833513 3.921583 2.559084 1.535411 0.000000 16 C 5.437223 2.966185 2.521809 1.506225 2.487760 17 C 7.211973 4.770225 4.811727 3.916946 4.686612 18 C 6.651792 4.352376 4.260636 3.669834 4.361318 19 C 10.305105 8.899067 8.902491 8.914167 9.277641 20 C 7.349475 5.317514 5.267857 4.932938 5.495878 21 C 8.317105 6.335221 6.496788 6.138651 6.788381 22 C 9.185888 7.409311 7.560838 7.335601 7.902879 23 C 9.189354 7.607926 7.598934 7.531715 7.942846 24 C 8.321074 6.784876 6.581410 6.591863 6.877754 25 C 7.358393 5.597844 5.332402 5.232015 5.567030 26 C 3.216632 2.511575 1.526219 2.538023 3.006111 27 C 3.580940 3.564146 2.532107 3.629929 3.685468 28 C 4.220045 4.699074 3.806069 4.780683 4.691497 29 C 4.542602 5.060201 4.349725 5.134363 5.134202 30 C 4.255362 4.381186 3.848757 4.428262 4.667723 31 C 3.599627 3.107412 2.563105 3.124958 3.631342 32 H 3.129124 4.455195 5.201342 6.626718 7.605985 33 H 1.080602 2.859970 3.521817 4.816892 5.830559 34 H 4.312263 2.637337 1.925017 2.510564 3.102123 35 H 4.890809 2.755440 2.167089 1.092520 2.155598 36 H 8.137379 5.728431 5.870728 4.953821 5.686770 37 H 8.555234 6.479467 6.781957 6.302906 7.068890 38 H 10.013907 8.261040 8.516912 8.265692 8.884577 39 H 8.573994 7.250943 6.928460 7.068253 7.214785 40 H 6.824457 5.132178 4.629157 4.609163 4.786284 41 H 3.866245 3.800720 2.722467 3.871717 3.835257 42 H 5.366258 6.104457 5.432529 6.186611 6.103299 43 H 4.921780 5.064277 4.697787 5.102224 5.381309 44 H 2.748697 1.090823 2.189078 2.815717 4.233326 45 H 3.312152 1.090551 2.180854 2.756622 4.192754 46 H 5.999116 4.214096 2.776108 2.167618 1.091814 47 H 6.795988 4.718351 3.511371 2.173253 1.092585 48 H 5.799672 4.243669 2.823009 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736593 6.614952 5.704189 0.000000 20 C 3.596194 2.537574 1.474789 4.229501 0.000000 21 C 4.717047 3.035906 2.503716 3.720471 1.399704 22 C 5.972915 4.412313 3.775665 2.453974 2.420679 23 C 6.317340 5.203706 4.268156 1.436046 2.793456 24 C 5.537447 4.938050 3.764286 2.455228 2.420247 25 C 4.154600 3.755566 2.486373 3.722112 1.399242 26 C 3.866637 6.242941 5.753668 10.278336 6.758718 27 C 4.884784 7.246046 6.565729 10.526862 7.380041 28 C 6.140778 8.539156 7.919686 11.864982 8.761950 29 C 6.585648 8.989622 8.556583 12.904603 9.549834 30 C 5.872362 8.207764 7.956100 12.711698 9.085130 31 C 4.525012 6.841376 6.597615 11.465426 7.750611 32 H 6.780029 7.966930 7.062541 8.828904 7.132767 33 H 5.700986 7.616108 7.188855 11.217023 8.037701 34 H 2.481468 4.224684 3.204926 7.087593 3.796202 35 H 2.119682 4.264084 4.328119 9.794125 5.699113 36 H 3.490837 1.079674 2.207518 6.609676 2.938113 37 H 4.822421 2.754802 2.728488 4.585925 2.160049 38 H 6.860751 5.079423 4.649800 2.673078 3.404080 39 H 6.179346 5.874713 4.633346 2.675294 3.403526 40 H 3.775077 4.020379 2.684437 4.596281 2.149501 41 H 4.907961 7.152627 6.297683 9.772824 6.925318 42 H 7.651335 10.057703 9.634830 13.924540 10.622264 43 H 6.514101 8.762515 8.651961 13.599466 9.855859 44 H 3.363608 5.099497 4.955995 9.799462 6.064725 45 H 2.570053 3.919320 3.501421 8.039238 4.420371 46 H 2.772235 4.812529 4.207012 8.592397 5.106205 47 H 2.698704 4.503837 4.416066 9.461405 5.608334 48 H 3.440160 5.718011 5.414211 10.252401 6.540138 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408521 1.386191 0.000000 26 C 8.012325 9.052148 9.014317 7.922929 6.718119 27 C 8.692148 9.598387 9.362291 8.159006 7.080249 28 C 10.075378 10.982275 10.724402 9.501498 8.446412 29 C 10.825150 11.831702 11.701238 10.534192 9.397798 30 C 10.295011 11.401543 11.433203 10.360117 9.134941 31 C 8.937169 10.067620 10.158349 9.135138 7.878166 32 H 7.880221 8.311894 8.044873 7.305143 6.819255 33 H 9.037147 9.991910 10.049985 9.160508 8.115467 34 H 5.110742 5.994695 5.835183 4.726567 3.549369 35 H 6.792851 8.061732 8.388441 7.536655 6.163748 36 H 2.942331 4.260799 5.270695 5.277382 4.277881 37 H 1.084641 2.134103 3.386311 3.871409 3.400321 38 H 2.147904 1.083961 2.155578 3.405552 3.871895 39 H 3.871037 3.405687 2.155060 1.084010 2.148114 40 H 3.393800 3.871539 3.392017 2.143660 1.083586 41 H 8.256308 9.047671 8.679528 7.423660 6.446599 42 H 11.903504 12.899104 12.741064 11.554610 10.439825 43 H 11.018195 12.176882 12.292362 11.266025 10.008223 44 H 7.000147 8.154190 8.478692 7.726735 6.501424 45 H 5.336875 6.428474 6.730352 6.030502 4.854731 46 H 6.465629 7.451455 7.321053 6.159159 4.928344 47 H 6.815417 7.970567 8.111170 7.135697 5.820627 48 H 7.845775 8.947528 8.940222 7.825710 6.543644 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823990 2.428309 1.385237 0.000000 30 C 2.442497 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588983 5.528951 6.322426 7.096261 7.144164 33 H 3.023807 3.480622 3.855709 3.864060 3.446807 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754824 4.036848 4.995665 5.051041 4.095082 36 H 7.296106 8.320885 9.608742 10.028326 9.201683 37 H 8.305313 9.125408 10.493557 11.128379 10.474044 38 H 10.022499 10.613282 11.997770 12.816797 12.340960 39 H 8.154241 8.206747 9.497238 10.623165 10.590189 40 H 5.914910 6.162779 7.507616 8.508310 8.336449 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742118 3.978627 4.912106 4.969491 4.043576 45 H 3.460850 4.470142 5.690294 6.118077 5.425897 46 H 3.332959 3.680900 4.777374 5.484311 5.256251 47 H 4.013244 4.746116 5.673324 5.998706 5.435543 48 H 2.670724 3.206776 3.962165 4.280346 3.887624 31 32 33 34 35 31 C 0.000000 32 H 6.439387 0.000000 33 H 2.994060 4.160185 0.000000 34 H 4.436749 4.953770 4.880497 0.000000 35 H 2.819290 7.125998 4.743079 3.509944 0.000000 36 H 7.838011 8.775815 8.548829 5.263604 5.209431 37 H 9.094856 8.332779 9.212046 5.639299 6.803572 38 H 10.992846 9.053389 10.825964 7.014376 8.929201 39 H 9.440668 7.360934 9.436475 5.011189 8.075686 40 H 7.137033 6.476276 7.538038 2.776207 5.624056 41 H 3.366582 5.174904 4.046701 3.163917 4.519901 42 H 3.386850 7.860369 4.626223 6.928846 6.059036 43 H 2.134960 7.939585 3.984811 6.557969 4.567213 44 H 2.809859 5.157838 2.720561 3.624605 2.575055 45 H 4.109248 4.588651 3.807005 2.528588 3.066310 46 H 4.263248 7.366494 6.151091 2.671096 3.060888 47 H 4.439925 8.572582 6.761855 3.919020 2.516865 48 H 3.085715 7.837841 5.633255 3.762643 2.474316 36 37 38 39 40 36 H 0.000000 37 H 2.338262 0.000000 38 H 4.727923 2.459891 0.000000 39 H 6.287893 4.955361 4.299528 0.000000 40 H 4.742980 4.295669 4.955472 2.474565 0.000000 41 H 8.228338 8.801322 10.084841 7.368856 5.484622 42 H 11.092428 12.211520 13.888543 11.603252 9.530787 43 H 9.706873 11.113060 13.084255 11.548872 9.251650 44 H 5.990035 6.998973 8.950059 8.253358 6.082930 45 H 4.825416 5.436177 7.239983 6.608351 4.563925 46 H 5.823894 6.904156 8.479710 6.379563 4.038270 47 H 5.396285 7.008746 8.906553 7.545453 5.146874 48 H 6.716031 8.127199 9.939004 8.087343 5.699866 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460324 5.965947 4.524020 0.000000 45 H 4.538970 7.172948 6.080324 1.773375 0.000000 46 H 3.519513 6.445625 6.091324 4.761695 4.401847 47 H 4.914016 6.919827 6.017101 4.919072 4.847799 48 H 3.562767 5.182932 4.587409 4.429213 4.751765 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327632 0.0729500 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5813440994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5388933074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000001 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2326 2121. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3672 3582. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000016 0.000000180 0.000000183 2 9 0.000000142 0.000001039 0.000000671 3 9 -0.000000158 0.000000793 -0.000000093 4 8 0.000000047 0.000000154 -0.000000069 5 7 0.000000648 0.000000031 0.000000543 6 7 0.000000491 -0.000000362 0.000000669 7 7 0.000000846 -0.000000193 0.000000586 8 7 -0.000000208 0.000000013 -0.000000365 9 7 -0.000000220 -0.000001983 -0.000001332 10 6 0.000000436 -0.000000545 0.000000344 11 6 0.000000214 -0.000000149 0.000000820 12 6 0.000000114 -0.000000041 0.000000383 13 6 -0.000000181 0.000000462 0.000000111 14 6 0.000000396 0.000000692 0.000000267 15 6 -0.000000585 0.000000721 -0.000000101 16 6 -0.000000080 0.000000133 0.000000222 17 6 -0.000000054 -0.000000100 -0.000000016 18 6 -0.000000022 -0.000000270 -0.000000315 19 6 -0.000000064 -0.000001875 -0.000000937 20 6 -0.000000134 -0.000000697 -0.000000485 21 6 0.000000045 -0.000000903 -0.000000341 22 6 -0.000000148 -0.000001211 -0.000000719 23 6 -0.000000125 -0.000001368 -0.000000895 24 6 -0.000000381 -0.000000963 -0.000001039 25 6 -0.000000089 -0.000000901 -0.000000680 26 6 0.000000100 0.000000528 0.000000313 27 6 -0.000000048 0.000000534 0.000000115 28 6 -0.000000574 0.000000952 0.000000404 29 6 0.000000095 0.000001282 0.000000330 30 6 0.000000012 0.000001181 0.000000701 31 6 -0.000000022 0.000001008 0.000000437 32 1 0.000000632 -0.000000717 0.000000438 33 1 0.000000627 0.000000365 0.000000730 34 1 -0.000000213 -0.000000066 -0.000000159 35 1 -0.000000105 0.000000807 0.000000349 36 1 0.000000001 -0.000000240 0.000000008 37 1 0.000000076 -0.000000909 -0.000000208 38 1 0.000000016 -0.000001507 -0.000000577 39 1 -0.000000312 -0.000001216 -0.000001100 40 1 -0.000000269 -0.000000572 -0.000000664 41 1 -0.000000240 0.000000397 -0.000000124 42 1 -0.000000168 0.000001366 0.000000563 43 1 0.000000083 0.000001443 0.000000815 44 1 0.000000448 0.000000350 0.000000654 45 1 0.000000407 0.000000023 0.000000394 46 1 -0.000000527 0.000000581 -0.000000353 47 1 -0.000000511 0.000000834 -0.000000279 48 1 -0.000000455 0.000000921 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000476 RMS 0.000000100 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 DE= 8.73D-11 DEPred=-9.64D-12 R=-9.06D+00 Trust test=-9.06D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00005 0.00116 0.00243 0.00486 Eigenvalues --- 0.00718 0.00830 0.01039 0.01209 0.01343 Eigenvalues --- 0.01602 0.01740 0.01832 0.01864 0.02033 Eigenvalues --- 0.02103 0.02145 0.02148 0.02150 0.02171 Eigenvalues --- 0.02190 0.02197 0.02213 0.02218 0.02228 Eigenvalues --- 0.02245 0.02270 0.02293 0.02306 0.02403 Eigenvalues --- 0.02464 0.02548 0.03061 0.03504 0.03752 Eigenvalues --- 0.04458 0.04689 0.04909 0.05414 0.05510 Eigenvalues --- 0.05613 0.05737 0.06183 0.06435 0.06836 Eigenvalues --- 0.07656 0.07919 0.08671 0.09713 0.10085 Eigenvalues --- 0.11217 0.13153 0.13836 0.15242 0.15597 Eigenvalues --- 0.15811 0.15843 0.15955 0.15983 0.15994 Eigenvalues --- 0.16013 0.16016 0.16029 0.16037 0.16221 Eigenvalues --- 0.17265 0.18124 0.18969 0.19785 0.20702 Eigenvalues --- 0.21938 0.22177 0.22364 0.22846 0.22943 Eigenvalues --- 0.23259 0.24197 0.24352 0.24551 0.24957 Eigenvalues --- 0.24990 0.25344 0.25576 0.25789 0.26483 Eigenvalues --- 0.26853 0.28303 0.29186 0.29662 0.30376 Eigenvalues --- 0.31456 0.32411 0.33231 0.34217 0.34495 Eigenvalues --- 0.34540 0.34687 0.35023 0.35081 0.35287 Eigenvalues --- 0.35449 0.35503 0.35528 0.35598 0.35670 Eigenvalues --- 0.35704 0.35916 0.36057 0.36279 0.36654 Eigenvalues --- 0.37892 0.38050 0.40732 0.42050 0.42397 Eigenvalues --- 0.42741 0.43319 0.45160 0.45761 0.46039 Eigenvalues --- 0.46565 0.46901 0.47374 0.47524 0.47800 Eigenvalues --- 0.48171 0.49308 0.50600 0.51073 0.52057 Eigenvalues --- 0.52817 0.53547 0.54657 0.59100 0.63153 Eigenvalues --- 0.65019 0.70742 1.28624 Eigenvalue 1 is 3.44D-07 Eigenvector: D16 D56 D54 D55 D15 1 0.20831 0.20774 0.20113 0.19947 0.19881 D62 D73 D60 D59 D61 1 0.19540 -0.19190 0.18879 0.18794 0.18713 Eigenvalue 2 is 4.51D-05 Eigenvector: D67 D65 D63 D68 D66 1 0.35435 0.34853 0.33841 0.28200 0.27618 D64 D7 D6 D13 D5 1 0.26606 -0.18572 -0.18322 0.18267 -0.17650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-6.03601791D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.28327 0.54975 -0.00064 0.16634 0.00128 Iteration 1 RMS(Cart)= 0.00004000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86623 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10772 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91641 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15626 0.00000 0.00000 0.00000 0.00000 2.15626 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10592 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14358 0.00000 0.00000 0.00000 0.00000 3.14358 D1 -0.00050 0.00000 0.00000 0.00000 0.00001 -0.00050 D2 3.12893 0.00000 0.00000 0.00000 0.00000 3.12894 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11073 D5 1.21920 0.00000 0.00001 -0.00003 -0.00002 1.21918 D6 -0.89758 0.00000 0.00001 -0.00002 -0.00002 -0.89760 D7 -2.99647 0.00000 0.00001 -0.00002 -0.00002 -2.99649 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.08282 0.00000 0.00000 -0.00001 -0.00001 3.08281 D10 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -3.07706 0.00000 0.00000 0.00001 0.00001 -3.07705 D13 0.06890 0.00000 0.00000 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D32 -1.11308 0.00000 0.00000 -0.00002 -0.00002 -1.11310 D33 3.05819 0.00000 0.00000 -0.00001 -0.00002 3.05817 D34 -1.10051 0.00000 0.00000 -0.00001 -0.00002 -1.10053 D35 1.01542 0.00000 0.00000 -0.00002 -0.00002 1.01540 D36 -1.12961 0.00000 0.00000 -0.00001 -0.00002 -1.12963 D37 0.99487 0.00000 0.00000 -0.00002 -0.00002 0.99485 D38 3.11081 0.00000 0.00000 -0.00002 -0.00002 3.11079 D39 -1.03088 0.00000 0.00000 0.00000 0.00000 -1.03089 D40 1.10092 0.00000 0.00000 0.00000 0.00000 1.10092 D41 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D42 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D43 -1.01571 0.00000 0.00000 0.00000 0.00000 -1.01571 D44 1.04694 0.00000 0.00000 0.00000 0.00000 1.04694 D45 1.03181 0.00000 0.00000 0.00000 0.00000 1.03181 D46 -3.11957 0.00000 0.00000 0.00000 0.00000 -3.11958 D47 -1.05692 0.00000 0.00000 0.00000 0.00000 -1.05693 D48 -0.03448 0.00000 0.00000 0.00000 0.00000 -0.03448 D49 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D50 2.03895 0.00000 0.00000 0.00000 0.00001 2.03896 D51 -1.06716 0.00000 0.00000 0.00000 0.00000 -1.06715 D52 -2.13478 0.00000 0.00000 0.00000 0.00000 -2.13478 D53 1.04230 0.00000 0.00000 0.00000 0.00000 1.04230 D54 1.00279 0.00000 0.00000 0.00001 0.00002 1.00281 D55 3.10062 0.00000 0.00000 0.00002 0.00002 3.10064 D56 -1.08979 0.00000 0.00000 0.00001 0.00002 -1.08978 D57 -1.13577 0.00000 0.00000 0.00001 0.00001 -1.13576 D58 0.96206 0.00000 0.00000 0.00001 0.00001 0.96207 D59 3.05483 0.00000 0.00000 0.00001 0.00001 3.05484 D60 3.08044 0.00000 0.00000 0.00001 0.00001 3.08045 D61 -1.10491 0.00000 0.00000 0.00001 0.00001 -1.10490 D62 0.98786 0.00000 0.00000 0.00001 0.00001 0.98787 D63 2.36429 0.00000 0.00000 0.00002 0.00003 2.36432 D64 -0.79066 0.00000 0.00000 0.00002 0.00002 -0.79064 D65 -1.77127 0.00000 0.00000 0.00002 0.00003 -1.77124 D66 1.35697 0.00000 0.00000 0.00002 0.00003 1.35699 D67 0.30440 0.00000 0.00000 0.00002 0.00003 0.30443 D68 -2.85055 0.00000 0.00000 0.00002 0.00003 -2.85052 D69 -0.01445 0.00000 0.00000 0.00000 0.00000 -0.01445 D70 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D71 3.10243 0.00000 0.00000 0.00000 0.00000 3.10243 D72 -0.02691 0.00000 0.00000 0.00000 0.00000 -0.02691 D73 2.83036 0.00000 0.00000 -0.00002 -0.00002 2.83034 D74 -0.31029 0.00000 0.00000 -0.00002 -0.00002 -0.31031 D75 -0.32405 0.00000 0.00000 -0.00002 -0.00002 -0.32406 D76 2.81849 0.00000 0.00000 -0.00002 -0.00001 2.81847 D77 3.12989 0.00000 0.00000 0.00000 0.00001 3.12989 D78 -0.03199 0.00000 0.00000 0.00000 0.00000 -0.03199 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10866 0.00000 0.00000 0.00000 0.00000 3.10866 D81 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D82 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11428 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10528 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13268 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.338336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989284 7.925505 6.668320 2 9 0 -2.028231 10.802317 2.837160 3 9 0 2.391077 9.503503 -0.018411 4 8 0 1.075340 8.397840 4.446918 5 7 0 1.119895 11.156072 5.091854 6 7 0 2.129493 10.893349 5.951733 7 7 0 2.733855 12.507335 4.485980 8 7 0 -0.506220 7.357876 6.483800 9 7 0 3.781070 4.284551 11.992077 10 6 0 3.068746 11.728173 5.548469 11 6 0 1.501802 12.113226 4.226208 12 6 0 -0.106918 10.393119 5.136785 13 6 0 -0.065879 9.168148 4.181979 14 6 0 -1.361327 8.310555 4.364260 15 6 0 -1.360268 7.093004 3.428816 16 6 0 -1.492475 7.854018 5.793627 17 6 0 -2.205985 7.239911 8.036145 18 6 0 -0.887116 7.011699 7.763639 19 6 0 2.993980 4.749357 11.278846 20 6 0 0.112628 6.436733 8.682836 21 6 0 -0.104845 6.412665 10.065332 22 6 0 0.834279 5.857846 10.919753 23 6 0 2.016946 5.323429 10.396757 24 6 0 2.249910 5.351688 9.017936 25 6 0 1.301824 5.905314 8.171677 26 6 0 0.050669 9.656702 2.740773 27 6 0 1.176464 9.341457 1.982405 28 6 0 1.295286 9.822052 0.688298 29 6 0 0.326962 10.619219 0.100291 30 6 0 -0.801763 10.940587 0.845834 31 6 0 -0.918490 10.458280 2.137933 32 1 0 4.028429 11.781641 6.042143 33 1 0 0.857949 12.485118 3.442083 34 1 0 0.938953 7.978508 5.313682 35 1 0 -2.220451 8.942256 4.126641 36 1 0 -2.753900 7.027034 8.941777 37 1 0 -1.006070 6.846835 10.484541 38 1 0 0.661444 5.844453 11.989762 39 1 0 3.168360 4.939393 8.616012 40 1 0 1.476625 5.924614 7.102457 41 1 0 1.956713 8.728765 2.413390 42 1 0 0.456123 10.978364 -0.913412 43 1 0 -1.591115 11.560494 0.437712 44 1 0 -0.943926 11.045944 4.885524 45 1 0 -0.221662 10.056346 6.167667 46 1 0 -0.473703 6.482255 3.610597 47 1 0 -2.250324 6.481989 3.596757 48 1 0 -1.354230 7.413467 2.384593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886457 0.000000 3 F 8.726439 5.419547 0.000000 4 O 4.656060 4.243228 4.784645 0.000000 5 N 5.459594 3.888379 5.519212 2.832979 0.000000 6 N 5.960157 5.195722 6.135366 3.098915 1.351926 7 N 7.649190 5.320072 5.424947 4.431721 2.190403 8 N 2.553793 5.242011 7.434837 2.780601 4.359823 9 N 9.350755 12.650761 13.168955 9.009414 10.095183 10 C 7.239756 5.847015 6.033121 4.034625 2.081782 11 C 6.608386 4.013611 5.061449 3.746289 1.345860 12 C 4.091791 3.024428 5.797193 2.419667 1.445401 13 C 4.033900 2.886152 4.877743 1.402122 2.487122 14 C 2.847315 2.997611 5.891644 2.439631 3.844844 15 C 3.720368 3.815132 5.636175 2.944709 5.042362 16 C 1.735118 4.209537 7.182101 2.950091 4.268550 17 C 1.718878 6.304901 9.546345 4.999044 5.921710 18 C 2.540448 6.319899 8.804314 4.095516 5.323754 19 C 8.194163 11.537894 12.271651 7.979213 9.101486 20 C 3.987051 7.603521 9.503059 4.766105 6.015140 21 C 4.706204 8.672654 10.838117 6.074564 6.981073 22 C 6.080257 9.897983 11.634340 6.957533 7.881445 23 C 6.762720 10.174930 11.228924 6.763077 7.935139 24 C 6.292407 9.285141 9.945505 5.617194 7.098023 25 C 4.975425 7.970381 9.011713 4.487516 6.090062 26 C 5.259656 2.375616 3.621337 2.354913 2.986458 27 C 6.427766 3.624195 2.346233 2.640921 3.600652 28 C 7.597045 4.077290 1.342263 4.025417 4.604527 29 C 7.835343 3.615372 2.349358 4.938397 5.082584 30 C 6.912114 2.342802 3.606434 4.791335 4.665607 31 C 5.588161 1.356026 4.063823 3.681329 3.656169 32 H 8.031823 6.922003 6.678410 4.766088 3.123132 33 H 6.782321 3.395260 4.818250 4.214593 2.134648 34 H 4.155586 4.786569 5.732843 0.972481 3.190432 35 H 2.843417 2.271461 6.225966 3.355772 4.121957 36 H 2.455862 7.214271 10.624908 6.061843 6.846689 37 H 4.433983 8.670241 11.353876 6.571969 7.222903 38 H 6.780585 10.751042 12.671879 7.974058 8.718063 39 H 7.115261 9.735172 9.797374 5.807145 7.433908 40 H 4.912879 7.366734 8.021934 3.650995 5.615864 41 H 6.573624 4.512092 2.588928 2.240885 3.710289 42 H 8.869805 4.502199 2.592352 5.981277 6.044451 43 H 7.347687 2.554066 4.505233 5.760738 5.401312 44 H 4.135093 2.330423 6.127802 3.358909 2.077031 45 H 3.528578 3.861664 6.737923 2.719160 2.041212 46 H 4.214355 4.655932 5.523097 2.601621 5.155409 47 H 3.473370 4.392214 6.613743 3.931068 5.953212 48 H 4.613665 3.484737 4.916300 3.335413 5.240004 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441807 6.403617 0.000000 9 N 9.104377 11.182680 7.626749 0.000000 10 C 1.319753 1.359458 5.723174 9.870917 0.000000 11 C 2.204435 1.319379 5.634024 11.260193 2.086133 12 C 2.432263 3.600479 3.344637 9.971263 3.469393 13 C 3.305754 4.368192 2.961311 9.982293 4.271639 14 C 4.623497 5.865007 2.476137 10.041740 5.719092 15 C 5.743358 6.869820 3.183156 10.375462 6.752324 16 C 4.730875 6.420683 1.301996 8.886628 5.989483 17 C 6.040592 8.046829 2.304971 7.760694 7.359063 18 C 5.239288 7.352312 1.379460 6.863598 6.542243 19 C 8.177659 10.314888 6.484461 1.159420 9.030320 20 C 5.602508 7.831772 2.463177 5.388917 6.823652 21 C 6.480007 8.736841 3.725842 4.831310 7.663443 22 C 7.191321 9.445503 4.870801 3.508378 8.264640 23 C 7.127056 9.330582 5.081002 2.595466 8.101415 24 C 6.334518 8.483874 4.247692 3.511231 7.305290 25 C 5.522108 7.695567 2.868429 4.834149 6.626380 26 C 4.020083 4.286181 4.427751 11.329719 4.613343 27 C 4.367173 4.326216 5.198901 11.513028 4.689771 28 C 5.435745 4.868533 6.550224 12.830373 5.513594 29 C 6.128919 5.347186 7.216630 13.909474 6.199178 30 C 5.887674 5.310929 6.686541 13.767495 6.141328 31 C 4.901485 4.801206 5.354347 12.542127 5.398373 32 H 2.098379 2.150394 6.350418 9.574406 1.080539 33 H 3.232475 2.146914 6.115686 12.202308 3.146021 34 H 3.212599 4.941360 1.960328 8.143949 4.318695 35 H 5.104874 6.114251 3.317386 10.935152 6.144797 36 H 6.909145 8.944456 3.347114 7.715658 8.216961 37 H 6.837571 9.055994 4.064104 5.635129 8.049621 38 H 8.006517 10.246738 5.828337 3.487889 9.050057 39 H 6.605090 8.632480 4.888550 3.493142 7.450321 40 H 5.141860 7.194358 2.523618 5.648775 6.215386 41 H 4.151523 4.379175 4.951122 10.715902 4.479038 42 H 7.066655 6.056340 8.291729 14.913552 7.010272 43 H 6.685240 5.999196 7.442727 14.673209 6.918255 44 H 3.256684 3.977609 4.043256 10.887843 4.123889 45 H 2.505022 4.191719 2.731786 9.124649 3.742352 46 H 5.631634 6.881593 3.003841 9.653093 6.619966 47 H 6.647466 7.870042 3.484837 10.568247 7.721666 48 H 6.080328 6.861178 4.186371 11.334248 6.941866 11 12 13 14 15 11 C 0.000000 12 C 2.525054 0.000000 13 C 3.336625 1.553671 0.000000 14 C 4.762025 2.550963 1.564250 0.000000 15 C 5.833516 3.921582 2.559085 1.535410 0.000000 16 C 5.437219 2.966183 2.521809 1.506226 2.487761 17 C 7.211969 4.770230 4.811730 3.916946 4.686609 18 C 6.651761 4.352364 4.260633 3.669834 4.361328 19 C 10.304992 8.899018 8.902470 8.914165 9.277668 20 C 7.349416 5.317487 5.267847 4.932936 5.495893 21 C 8.317035 6.335187 6.496772 6.138644 6.788394 22 C 9.185799 7.409269 7.560819 7.335595 7.902897 23 C 9.189255 7.607882 7.598914 7.531712 7.942870 24 C 8.320981 6.784836 6.581393 6.591861 6.877778 25 C 7.358321 5.597813 5.332390 5.232015 5.567052 26 C 3.216646 2.511577 1.526219 2.538022 3.006109 27 C 3.580950 3.564151 2.532109 3.629928 3.685465 28 C 4.220064 4.699078 3.806070 4.780682 4.691493 29 C 4.542632 5.060203 4.349726 5.134363 5.134201 30 C 4.255400 4.381186 3.848757 4.428262 4.667721 31 C 3.599660 3.107412 2.563106 3.124958 3.631340 32 H 3.129123 4.455195 5.201338 6.626704 7.605975 33 H 1.080602 2.859973 3.521818 4.816906 5.830571 34 H 4.312226 2.637325 1.925015 2.510567 3.102137 35 H 4.890821 2.755435 2.167088 1.092521 2.155598 36 H 8.137379 5.728439 5.870733 4.953821 5.686765 37 H 8.555175 6.479437 6.781942 6.302898 7.068897 38 H 10.013815 8.260995 8.516891 8.265685 8.884594 39 H 8.573895 7.250903 6.928443 7.068253 7.214812 40 H 6.824394 5.132154 4.629149 4.609166 4.786307 41 H 3.866242 3.800727 2.722469 3.871715 3.835253 42 H 5.366289 6.104458 5.432529 6.186610 6.103297 43 H 4.921824 5.064276 4.697787 5.102224 5.381306 44 H 2.748704 1.090823 2.189078 2.815723 4.233329 45 H 3.312152 1.090551 2.180854 2.756611 4.192746 46 H 5.999120 4.214100 2.776116 2.167617 1.091814 47 H 6.795991 4.718349 3.511372 2.173253 1.092586 48 H 5.799672 4.243663 2.823003 2.173452 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226411 1.365927 0.000000 19 C 7.736590 6.614953 5.704189 0.000000 20 C 3.596190 2.537572 1.474787 4.229503 0.000000 21 C 4.717041 3.035906 2.503713 3.720474 1.399703 22 C 5.972909 4.412312 3.775662 2.453977 2.420679 23 C 6.317335 5.203705 4.268154 1.436048 2.793457 24 C 5.537443 4.938046 3.764283 2.455230 2.420246 25 C 4.154596 3.755561 2.486370 3.722114 1.399242 26 C 3.866637 6.242943 5.753666 10.278317 6.758710 27 C 4.884785 7.246049 6.565729 10.526849 7.380037 28 C 6.140778 8.539157 7.919685 11.864969 8.761947 29 C 6.585649 8.989624 8.556582 12.904587 9.549828 30 C 5.872363 8.207766 7.956097 12.711677 9.085121 31 C 4.525013 6.841378 6.597611 11.465405 7.750600 32 H 6.779997 7.966886 7.062469 8.828712 7.132658 33 H 5.700995 7.616121 7.188840 11.216928 8.037659 34 H 2.481469 4.224685 3.204924 7.087576 3.796194 35 H 2.119683 4.264084 4.328116 9.794117 5.699107 36 H 3.490837 1.079674 2.207516 6.609677 2.938110 37 H 4.822414 2.754804 2.728486 4.585928 2.160049 38 H 6.860744 5.079423 4.649797 2.673081 3.404079 39 H 6.179342 5.874709 4.633343 2.675295 3.403526 40 H 3.775075 4.020373 2.684434 4.596283 2.149501 41 H 4.907961 7.152629 6.297685 9.772815 6.925317 42 H 7.651336 10.057704 9.634829 13.924525 10.622259 43 H 6.514102 8.762516 8.651957 13.599444 9.855848 44 H 3.363622 5.099519 4.955997 9.799422 6.064711 45 H 2.570042 3.919318 3.501404 8.039193 4.420342 46 H 2.772229 4.812517 4.207016 8.592427 5.106219 47 H 2.698710 4.503840 4.416088 9.461460 5.608368 48 H 3.440161 5.718011 5.414217 10.252421 6.540149 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407962 1.399224 0.000000 24 C 2.787039 2.424276 1.398649 0.000000 25 C 2.412893 2.787969 2.408521 1.386191 0.000000 26 C 8.012311 9.052130 9.014300 7.922916 6.718111 27 C 8.692139 9.598376 9.362280 8.158998 7.080245 28 C 10.075369 10.982264 10.724392 9.501491 8.446410 29 C 10.825138 11.831687 11.701225 10.534183 9.397794 30 C 10.294995 11.401523 11.433186 10.360105 9.134934 31 C 8.937151 10.067599 10.158330 9.135124 7.878157 32 H 7.880096 8.311740 8.044702 7.304983 6.819128 33 H 9.037095 9.991839 10.049904 9.160432 8.115411 34 H 5.110730 5.994680 5.835167 4.726552 3.549358 35 H 6.792839 8.061720 8.388433 7.536649 6.163745 36 H 2.942332 4.260800 5.270694 5.277377 4.277874 37 H 1.084641 2.134103 3.386311 3.871409 3.400320 38 H 2.147905 1.083961 2.155578 3.405554 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148114 40 H 3.393799 3.871539 3.392018 2.143659 1.083586 41 H 8.256304 9.047665 8.679521 7.423654 6.446597 42 H 11.903491 12.899089 12.741051 11.554602 10.439821 43 H 11.018176 12.176860 12.292342 11.266011 10.008215 44 H 7.000124 8.154158 8.478658 7.726705 6.501405 45 H 5.336838 6.428431 6.730310 6.030465 4.854701 46 H 6.465640 7.451474 7.321078 6.159186 4.928367 47 H 6.815449 7.970608 8.111218 7.135746 5.820670 48 H 7.845783 8.947540 8.940238 7.825727 6.543660 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381922 1.390372 0.000000 31 C 1.394708 2.379141 2.721586 2.393541 1.384112 32 H 5.589006 5.528985 6.322477 7.096316 7.144212 33 H 3.023818 3.480620 3.855712 3.864079 3.446844 34 H 3.197694 3.607138 4.991974 5.875997 5.636104 35 H 2.754823 4.036848 4.995663 5.051041 4.095082 36 H 7.296109 8.320888 9.608743 10.028329 9.201686 37 H 8.305299 9.125399 10.493547 11.128365 10.474026 38 H 10.022480 10.613269 11.997756 12.816779 12.340936 39 H 8.154228 8.206739 9.497232 10.623158 10.590179 40 H 5.914907 6.162779 7.507619 8.508312 8.336448 41 H 2.145052 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146328 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163070 1.083478 44 H 2.742111 3.978622 4.912096 4.969478 4.043564 45 H 3.460850 4.470150 5.690300 6.118078 5.425893 46 H 3.332968 3.680910 4.777384 5.484322 5.256260 47 H 4.013238 4.746110 5.673315 5.998696 5.435532 48 H 2.670713 3.206760 3.962151 4.280338 3.887618 31 32 33 34 35 31 C 0.000000 32 H 6.439421 0.000000 33 H 2.994097 4.160184 0.000000 34 H 4.436749 4.953720 4.880469 0.000000 35 H 2.819289 7.125992 4.743105 3.509944 0.000000 36 H 7.838014 8.775771 8.548846 5.263605 5.209432 37 H 9.094837 8.332670 9.212004 5.639289 6.803558 38 H 10.992822 9.053229 10.825889 7.014361 8.929187 39 H 9.440655 7.360766 9.436393 5.011174 8.075682 40 H 7.137030 6.476166 7.537991 2.776200 5.624057 41 H 3.366584 5.174931 4.046687 3.163923 4.519901 42 H 3.386850 7.860431 4.626242 6.928849 6.059036 43 H 2.134960 7.939637 3.984858 6.557969 4.567213 44 H 2.809849 5.157841 2.720569 3.624599 2.575059 45 H 4.109243 4.588646 3.807008 2.528582 3.066291 46 H 4.263256 7.366485 6.151103 2.671118 3.060888 47 H 4.439914 8.572570 6.761867 3.919042 2.516859 48 H 3.085709 7.837833 5.633264 3.762648 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338269 0.000000 38 H 4.727927 2.459891 0.000000 39 H 6.287888 4.955361 4.299529 0.000000 40 H 4.742971 4.295668 4.955472 2.474566 0.000000 41 H 8.228341 8.801319 10.084834 7.368850 5.484623 42 H 11.092430 12.211505 13.888524 11.603246 9.530790 43 H 9.706876 11.113039 13.084228 11.548861 9.251649 44 H 5.990061 6.998955 8.950024 8.253327 6.082917 45 H 4.825416 5.436143 7.239938 6.608316 4.563904 46 H 5.823879 6.904161 8.479727 6.379594 4.038296 47 H 5.396285 7.008769 8.906592 7.545506 5.146916 48 H 6.716030 8.127204 9.939015 8.087363 5.699883 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521031 0.000000 44 H 4.460322 5.965934 4.524008 0.000000 45 H 4.538985 7.172949 6.080317 1.773376 0.000000 46 H 3.519522 6.445636 6.091332 4.761703 4.401847 47 H 4.914012 6.919817 6.017087 4.919074 4.847790 48 H 3.562749 5.182924 4.587406 4.429209 4.751754 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729506 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5826519886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5402012307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000051 -0.000012 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3165 1763. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3666 3558. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000896 0.000000725 -0.000000160 2 9 0.000000126 0.000001150 0.000000573 3 9 -0.000000421 0.000000998 0.000000123 4 8 -0.000000437 0.000000597 -0.000000302 5 7 0.000000992 -0.000000827 0.000000526 6 7 -0.000000061 -0.000000277 -0.000000070 7 7 0.000000107 -0.000000249 0.000001154 8 7 0.000000082 0.000000252 -0.000000739 9 7 -0.000000300 -0.000002082 -0.000001307 10 6 0.000001206 -0.000000251 0.000000327 11 6 0.000000368 0.000000519 0.000000234 12 6 -0.000000226 0.000001021 0.000000856 13 6 0.000000501 -0.000000231 -0.000000122 14 6 -0.000000308 0.000000819 0.000000399 15 6 -0.000000757 0.000000665 -0.000000342 16 6 -0.000001663 0.000000296 -0.000000641 17 6 -0.000000739 -0.000000040 0.000000348 18 6 -0.000000265 -0.000000469 -0.000000189 19 6 -0.000000953 -0.000001403 -0.000001736 20 6 0.000000263 -0.000000780 -0.000000475 21 6 0.000000213 -0.000001123 0.000001110 22 6 0.000000237 -0.000001490 -0.000000797 23 6 0.000000094 -0.000001427 -0.000000953 24 6 -0.000000204 -0.000001272 -0.000000044 25 6 0.000000646 -0.000001161 -0.000000820 26 6 0.000000509 0.000000775 -0.000000193 27 6 -0.000001059 0.000000917 0.000001081 28 6 0.000000427 0.000000590 0.000000055 29 6 -0.000000197 0.000001068 0.000000270 30 6 -0.000000518 0.000001237 0.000001240 31 6 0.000001000 0.000000618 0.000000452 32 1 0.000000574 -0.000000825 0.000000399 33 1 0.000000666 -0.000000024 0.000000903 34 1 0.000000075 -0.000000316 -0.000000221 35 1 0.000000165 0.000000433 0.000000521 36 1 0.000000043 -0.000000223 -0.000000055 37 1 0.000000086 -0.000000795 -0.000000250 38 1 0.000000022 -0.000001531 -0.000000783 39 1 -0.000000428 -0.000001145 -0.000001114 40 1 -0.000000205 -0.000000534 -0.000000839 41 1 -0.000000263 0.000000524 -0.000000069 42 1 -0.000000100 0.000001460 0.000000321 43 1 -0.000000001 0.000001530 0.000000699 44 1 0.000000758 0.000000098 0.000000816 45 1 0.000000196 -0.000000044 0.000000445 46 1 -0.000000360 0.000000527 -0.000000384 47 1 -0.000000281 0.000000913 -0.000000258 48 1 -0.000000507 0.000000787 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001356 RMS 0.000000295 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 DE= -8.59D-11 DEPred=-1.34D-11 R= 6.42D+00 Trust test= 6.42D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00106 0.00133 0.00280 0.00288 Eigenvalues --- 0.00568 0.00714 0.00833 0.01155 0.01312 Eigenvalues --- 0.01592 0.01642 0.01769 0.01830 0.02012 Eigenvalues --- 0.02055 0.02105 0.02152 0.02155 0.02173 Eigenvalues --- 0.02183 0.02211 0.02214 0.02220 0.02230 Eigenvalues --- 0.02245 0.02269 0.02282 0.02314 0.02363 Eigenvalues --- 0.02474 0.02482 0.03002 0.03543 0.03777 Eigenvalues --- 0.04267 0.04681 0.04842 0.05356 0.05601 Eigenvalues --- 0.05904 0.05944 0.06270 0.06548 0.06739 Eigenvalues --- 0.07604 0.07867 0.08186 0.08456 0.09915 Eigenvalues --- 0.12328 0.13680 0.14705 0.15376 0.15732 Eigenvalues --- 0.15829 0.15973 0.15991 0.15995 0.16001 Eigenvalues --- 0.16012 0.16032 0.16049 0.16404 0.16741 Eigenvalues --- 0.17771 0.18975 0.19300 0.20083 0.20973 Eigenvalues --- 0.21813 0.22067 0.22760 0.22868 0.23012 Eigenvalues --- 0.23306 0.24263 0.24292 0.24538 0.24856 Eigenvalues --- 0.25080 0.25344 0.25640 0.25923 0.26308 Eigenvalues --- 0.28225 0.28861 0.29197 0.30049 0.30534 Eigenvalues --- 0.31328 0.33107 0.33286 0.34198 0.34455 Eigenvalues --- 0.34557 0.34690 0.34790 0.35033 0.35426 Eigenvalues --- 0.35460 0.35501 0.35555 0.35595 0.35668 Eigenvalues --- 0.35721 0.35991 0.36068 0.36327 0.36709 Eigenvalues --- 0.37397 0.38229 0.40271 0.41116 0.42112 Eigenvalues --- 0.42917 0.43498 0.44633 0.45658 0.45943 Eigenvalues --- 0.46170 0.46837 0.47738 0.47767 0.48230 Eigenvalues --- 0.48409 0.49486 0.50060 0.50666 0.51829 Eigenvalues --- 0.52450 0.53738 0.55095 0.55385 0.59168 Eigenvalues --- 0.64789 0.67029 1.27524 Eigenvalue 1 is 3.40D-07 Eigenvector: D19 D18 D16 D15 D17 1 0.28869 0.28851 0.26641 0.26624 0.22771 D14 D62 D60 D61 D59 1 0.20543 0.18852 0.18660 0.17878 0.17758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-5.66396891D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01405 0.13645 0.32435 0.00279 0.52236 Iteration 1 RMS(Cart)= 0.00004922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 -0.00001 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 -0.00001 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86623 0.00000 0.00000 0.00000 0.00001 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10772 0.00000 0.00000 -0.00001 0.00000 2.10772 A5 2.26041 0.00000 0.00000 0.00001 0.00000 2.26042 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00001 2.20989 A15 1.95482 0.00000 0.00000 0.00000 -0.00001 1.95481 A16 1.90521 0.00000 0.00000 0.00001 0.00001 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92898 A19 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 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2.15626 0.00000 0.00000 0.00001 0.00001 2.15626 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 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0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.101900D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989261 7.925536 6.668343 2 9 0 -2.028235 10.802301 2.837153 3 9 0 2.391095 9.503507 -0.018394 4 8 0 1.075350 8.397868 4.446934 5 7 0 1.119888 11.156116 5.091808 6 7 0 2.129486 10.893439 5.951697 7 7 0 2.733833 12.507375 4.485884 8 7 0 -0.506200 7.357897 6.483821 9 7 0 3.781010 4.284412 11.992084 10 6 0 3.068731 11.728257 5.548404 11 6 0 1.501785 12.113242 4.226124 12 6 0 -0.106915 10.393153 5.136775 13 6 0 -0.065873 9.168165 4.181987 14 6 0 -1.361318 8.310568 4.364277 15 6 0 -1.360253 7.093013 3.428839 16 6 0 -1.492455 7.854040 5.793648 17 6 0 -2.205969 7.239930 8.036165 18 6 0 -0.887099 7.011715 7.763660 19 6 0 2.993937 4.749251 11.278855 20 6 0 0.112637 6.436730 8.682857 21 6 0 -0.104855 6.412620 10.065350 22 6 0 0.834254 5.857768 10.919766 23 6 0 2.016925 5.323362 10.396772 24 6 0 2.249911 5.351666 9.017957 25 6 0 1.301840 5.905326 8.171700 26 6 0 0.050673 9.656705 2.740777 27 6 0 1.176473 9.341467 1.982418 28 6 0 1.295297 9.822047 0.688305 29 6 0 0.326960 10.619192 0.100286 30 6 0 -0.801770 10.940558 0.845823 31 6 0 -0.918491 10.458265 2.137928 32 1 0 4.028413 11.781750 6.042077 33 1 0 0.857925 12.485095 3.441988 34 1 0 0.938964 7.978530 5.313696 35 1 0 -2.220443 8.942262 4.126656 36 1 0 -2.753890 7.027051 8.941793 37 1 0 -1.006084 6.846782 10.484558 38 1 0 0.661405 5.844343 11.989772 39 1 0 3.168365 4.939382 8.616035 40 1 0 1.476657 5.924658 7.102483 41 1 0 1.956728 8.728791 2.413414 42 1 0 0.456122 10.978328 -0.913420 43 1 0 -1.591127 11.560455 0.437694 44 1 0 -0.943938 11.045961 4.885525 45 1 0 -0.221636 10.056387 6.167662 46 1 0 -0.473668 6.482286 3.610595 47 1 0 -2.250290 6.481977 3.596810 48 1 0 -1.354256 7.413477 2.384618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886447 0.000000 3 F 8.726436 5.419547 0.000000 4 O 4.656051 4.243222 4.784640 0.000000 5 N 5.459599 3.888358 5.519171 2.832981 0.000000 6 N 5.960168 5.195703 6.135335 3.098934 1.351923 7 N 7.649195 5.320045 5.424869 4.431719 2.190403 8 N 2.553792 5.242013 7.434835 2.780602 4.359855 9 N 9.350752 12.650809 13.168994 9.009462 10.095331 10 C 7.239767 5.846994 6.033070 4.034637 2.081782 11 C 6.608389 4.013583 5.061376 3.746280 1.345862 12 C 4.091791 3.024423 5.797180 2.419668 1.445399 13 C 4.033893 2.886147 4.877740 1.402121 2.487117 14 C 2.847310 2.997603 5.891647 2.439631 3.844845 15 C 3.720370 3.815117 5.636179 2.944712 5.042358 16 C 1.735117 4.209533 7.182098 2.950086 4.268562 17 C 1.718878 6.304904 9.546345 4.999045 5.921746 18 C 2.540448 6.319906 8.804315 4.095521 5.323801 19 C 8.194160 11.537936 12.271683 7.979256 9.101623 20 C 3.987052 7.603539 9.503066 4.766122 6.015214 21 C 4.706205 8.672688 10.838138 6.074593 6.981180 22 C 6.080257 9.898024 11.634368 6.957570 7.881572 23 C 6.762721 10.174966 11.228949 6.763115 7.935260 24 C 6.292410 9.285165 9.945519 5.617222 7.098115 25 C 4.975428 7.970393 9.011716 4.487532 6.090127 26 C 5.259650 2.375613 3.621335 2.354911 2.986437 27 C 6.427760 3.624191 2.346234 2.640918 3.600620 28 C 7.597042 4.077292 1.342261 4.025414 4.604492 29 C 7.835336 3.615372 2.349360 4.938393 5.082550 30 C 6.912107 2.342803 3.606435 4.791331 4.665578 31 C 5.588154 1.356026 4.063822 3.681324 3.656144 32 H 8.031833 6.921982 6.678361 4.766101 3.123131 33 H 6.782314 3.395223 4.818165 4.214572 2.134646 34 H 4.155578 4.786566 5.732837 0.972482 3.190458 35 H 2.843411 2.271455 6.225971 3.355770 4.121951 36 H 2.455860 7.214272 10.624907 6.061845 6.846730 37 H 4.433982 8.670279 11.353899 6.571996 7.223010 38 H 6.780585 10.751091 12.671913 7.974099 8.718203 39 H 7.115264 9.735191 9.797385 5.807171 7.433991 40 H 4.912882 7.366730 8.021923 3.650993 5.615893 41 H 6.573618 4.512087 2.588928 2.240880 3.710256 42 H 8.869800 4.502201 2.592353 5.981273 6.044416 43 H 7.347680 2.554068 4.505235 5.760734 5.401283 44 H 4.135074 2.330429 6.127809 3.358911 2.077033 45 H 3.528591 3.861668 6.737903 2.719147 2.041214 46 H 4.214381 4.655902 5.523061 2.601610 5.155396 47 H 3.473364 4.392219 6.613758 3.931059 5.953208 48 H 4.613648 3.484705 4.916335 3.335440 5.240002 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441853 6.403647 0.000000 9 N 9.104562 11.182877 7.626758 0.000000 10 C 1.319753 1.359459 5.723215 9.871129 0.000000 11 C 2.204434 1.319378 5.634049 11.260354 2.086134 12 C 2.432257 3.600478 3.344658 9.971355 3.469390 13 C 3.305759 4.368184 2.961317 9.982342 4.271640 14 C 4.623509 5.865001 2.476141 10.041758 5.719099 15 C 5.743373 6.869804 3.183157 10.375451 6.752329 16 C 4.730897 6.420692 1.301997 8.886636 5.989501 17 C 6.040638 8.046870 2.304973 7.760689 7.359110 18 C 5.239349 7.352363 1.379461 6.863599 6.542303 19 C 8.177832 10.315066 6.484469 1.159420 9.030515 20 C 5.602604 7.831857 2.463182 5.388916 6.823749 21 C 6.480136 8.736969 3.725852 4.831306 7.663580 22 C 7.191475 9.445661 4.870812 3.508374 8.264809 23 C 7.127210 9.330734 5.081011 2.595464 8.101584 24 C 6.334643 8.483987 4.247700 3.511229 7.305422 25 C 5.522199 7.695641 2.868433 4.834147 6.626471 26 C 4.020073 4.286148 4.427754 11.329768 4.613326 27 C 4.367154 4.326163 5.198901 11.513073 4.689741 28 C 5.435720 4.868468 6.550225 12.830417 5.513553 29 C 6.128893 5.347125 7.216629 13.909520 6.199139 30 C 5.887651 5.310880 6.686542 13.767545 6.141295 31 C 4.901467 4.801169 5.354349 12.542175 5.398348 32 H 2.098377 2.150397 6.350459 9.574647 1.080539 33 H 3.232472 2.146916 6.115697 12.202449 3.146022 34 H 3.212645 4.941382 1.960326 8.143992 4.318732 35 H 5.104875 6.114240 3.317389 10.935171 6.144795 36 H 6.909196 8.944505 3.347117 7.715650 8.217015 37 H 6.837694 9.056124 4.064113 5.635126 8.049754 38 H 8.006684 10.246916 5.828348 3.487883 9.050243 39 H 6.605207 8.632582 4.888556 3.493140 7.450444 40 H 5.141914 7.194389 2.523616 5.648774 6.215435 41 H 4.151505 4.379123 4.951119 10.715942 4.479007 42 H 7.066625 6.056273 8.291729 14.913599 7.010227 43 H 6.685215 5.999148 7.442729 14.673260 6.918221 44 H 3.256673 3.977618 4.043264 10.887923 4.123888 45 H 2.505009 4.191720 2.731809 9.124733 3.742345 46 H 5.631647 6.881562 3.003861 9.653097 6.619963 47 H 6.647475 7.870028 3.484812 10.568183 7.721668 48 H 6.080350 6.861165 4.186378 11.334258 6.941879 11 12 13 14 15 11 C 0.000000 12 C 2.525056 0.000000 13 C 3.336612 1.553673 0.000000 14 C 4.762014 2.550969 1.564251 0.000000 15 C 5.833492 3.921585 2.559084 1.535410 0.000000 16 C 5.437224 2.966192 2.521807 1.506226 2.487762 17 C 7.212005 4.770252 4.811735 3.916946 4.686606 18 C 6.651805 4.352394 4.260642 3.669838 4.361326 19 C 10.305139 8.899104 8.902514 8.914180 9.277658 20 C 7.349489 5.317535 5.267867 4.932945 5.495891 21 C 8.317147 6.335258 6.496807 6.138659 6.788390 22 C 9.185934 7.409352 7.560861 7.335612 7.902891 23 C 9.189382 7.607959 7.598954 7.531728 7.942864 24 C 8.321074 6.784894 6.581422 6.591874 6.877777 25 C 7.358381 5.597852 5.332407 5.232023 5.567052 26 C 3.216607 2.511573 1.526218 2.538022 3.006104 27 C 3.580892 3.564141 2.532106 3.629929 3.685466 28 C 4.219998 4.699069 3.806069 4.780684 4.691493 29 C 4.542570 5.060195 4.349722 5.134360 5.134189 30 C 4.255348 4.381181 3.848755 4.428257 4.667706 31 C 3.599618 3.107407 2.563103 3.124952 3.631326 32 H 3.129125 4.455189 5.201340 6.626712 7.605984 33 H 1.080602 2.859973 3.521793 4.816880 5.830526 34 H 4.312241 2.637341 1.925017 2.510566 3.102133 35 H 4.890807 2.755436 2.167087 1.092519 2.155597 36 H 8.137422 5.728462 5.870737 4.953819 5.686760 37 H 8.555291 6.479508 6.781977 6.302912 7.068893 38 H 10.013969 8.261087 8.516938 8.265704 8.884586 39 H 8.573977 7.250953 6.928468 7.068264 7.214812 40 H 6.824415 5.132168 4.629149 4.609168 4.786311 41 H 3.866187 3.800713 2.722465 3.871718 3.835261 42 H 5.366224 6.104450 5.432527 6.186608 6.103287 43 H 4.921776 5.064271 4.697785 5.102218 5.381291 44 H 2.748720 1.090823 2.189083 2.815721 4.233327 45 H 3.312160 1.090550 2.180850 2.756621 4.192755 46 H 5.999080 4.214097 2.776100 2.167619 1.091814 47 H 6.795973 4.718352 3.511369 2.173251 1.092586 48 H 5.799648 4.243666 2.823012 2.173447 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226414 1.365928 0.000000 19 C 7.736597 6.614948 5.704189 0.000000 20 C 3.596195 2.537572 1.474789 4.229501 0.000000 21 C 4.717050 3.035903 2.503716 3.720470 1.399704 22 C 5.972920 4.412310 3.775666 2.453973 2.420680 23 C 6.317344 5.203703 4.268158 1.436045 2.793458 24 C 5.537450 4.938048 3.764287 2.455227 2.420247 25 C 4.154601 3.755564 2.486372 3.722112 1.399241 26 C 3.866635 6.242946 5.753673 10.278360 6.758727 27 C 4.884782 7.246049 6.565732 10.526888 7.380049 28 C 6.140777 8.539160 7.919689 11.865007 8.761959 29 C 6.585644 8.989623 8.556585 12.904626 9.549840 30 C 5.872360 8.207767 7.956102 12.711720 9.085137 31 C 4.525009 6.841380 6.597617 11.465447 7.750617 32 H 6.780015 7.966934 7.062530 8.828931 7.132759 33 H 5.700988 7.616145 7.188870 11.217055 8.037716 34 H 2.481462 4.224686 3.204928 7.087615 3.796210 35 H 2.119683 4.264084 4.328120 9.794134 5.699116 36 H 3.490837 1.079674 2.207519 6.609670 2.938112 37 H 4.822423 2.754799 2.728488 4.585925 2.160048 38 H 6.860755 5.079420 4.649800 2.673075 3.404080 39 H 6.179348 5.874711 4.633346 2.675292 3.403526 40 H 3.775075 4.020377 2.684434 4.596282 2.149499 41 H 4.907956 7.152628 6.297685 9.772849 6.925325 42 H 7.651333 10.057705 9.634832 13.924564 10.622271 43 H 6.514099 8.762519 8.651963 13.599488 9.855865 44 H 3.363617 5.099522 4.956010 9.799494 6.064742 45 H 2.570058 3.919351 3.501439 8.039272 4.420391 46 H 2.772248 4.812542 4.207039 8.592433 5.106238 47 H 2.698697 4.503813 4.416056 9.461399 5.608327 48 H 3.440157 5.718000 5.414217 10.252431 6.540155 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787038 2.424274 1.398647 0.000000 25 C 2.412892 2.787968 2.408521 1.386192 0.000000 26 C 8.012343 9.052170 9.014337 7.922941 6.718124 27 C 8.692165 9.598410 9.362312 8.159019 7.080254 28 C 10.075396 10.982298 10.724423 9.501511 8.446417 29 C 10.825166 11.831723 11.701257 10.534203 9.397800 30 C 10.295027 11.401564 11.433222 10.360128 9.134944 31 C 8.937184 10.067639 10.158366 9.135148 7.878168 32 H 7.880240 8.311922 8.044888 7.305129 6.819226 33 H 9.037191 9.991956 10.050011 9.160506 8.115454 34 H 5.110758 5.994716 5.835202 4.726579 3.549372 35 H 6.792856 8.061738 8.388450 7.536662 6.163752 36 H 2.942327 4.260795 5.270692 5.277380 4.277880 37 H 1.084641 2.134104 3.386311 3.871407 3.400319 38 H 2.147905 1.083960 2.155576 3.405550 3.871893 39 H 3.871035 3.405684 2.155059 1.084010 2.148115 40 H 3.393798 3.871538 3.392018 2.143661 1.083586 41 H 8.256324 9.047693 8.679549 7.423673 6.446603 42 H 11.903520 12.899125 12.741083 11.554621 10.439828 43 H 11.018210 12.176902 12.292380 11.266035 10.008226 44 H 7.000178 8.154225 8.478720 7.726750 6.501430 45 H 5.336913 6.428514 6.730383 6.030516 4.854735 46 H 6.465658 7.451487 7.321090 6.159200 4.928386 47 H 6.815402 7.970554 8.111165 7.135702 5.820633 48 H 7.845786 8.947545 8.940249 7.825744 6.543675 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823988 2.428307 1.385237 0.000000 30 C 2.442496 2.786105 2.381925 1.390372 0.000000 31 C 1.394706 2.379138 2.721588 2.393540 1.384112 32 H 5.588991 5.528958 6.322439 7.096279 7.144181 33 H 3.023763 3.480548 3.855630 3.863999 3.446774 34 H 3.197694 3.607135 4.991971 5.875993 5.636103 35 H 2.754824 4.036850 4.995669 5.051041 4.095081 36 H 7.296112 8.320888 9.608745 10.028328 9.201687 37 H 8.305333 9.125426 10.493576 11.128396 10.474061 38 H 10.022526 10.613309 11.997797 12.816822 12.340985 39 H 8.154250 8.206757 9.497248 10.623173 10.590197 40 H 5.914904 6.162772 7.507611 8.508303 8.336442 41 H 2.145050 1.081632 2.146789 3.402987 3.867631 42 H 3.906947 3.403542 2.146328 1.083172 2.163020 43 H 3.409393 3.869067 3.378802 2.163071 1.083478 44 H 2.742122 3.978628 4.912107 4.969490 4.043577 45 H 3.460844 4.470133 5.690287 6.118069 5.425891 46 H 3.332935 3.680875 4.777345 5.484275 5.256216 47 H 4.013243 4.746119 5.673328 5.998704 5.435539 48 H 2.670720 3.206789 3.962174 4.280335 3.887600 31 32 33 34 35 31 C 0.000000 32 H 6.439398 0.000000 33 H 2.994038 4.160187 0.000000 34 H 4.436747 4.953757 4.880470 0.000000 35 H 2.819287 7.125990 4.743078 3.509943 0.000000 36 H 7.838016 8.775827 8.548877 5.263608 5.209429 37 H 9.094873 8.332808 9.212106 5.639316 6.803575 38 H 10.992870 9.053432 10.826026 7.014399 8.929208 39 H 9.440674 7.360906 9.436455 5.011197 8.075694 40 H 7.137025 6.476221 7.537996 2.776196 5.624058 41 H 3.366580 5.174903 4.046622 3.163917 4.519904 42 H 3.386851 7.860388 4.626161 6.928846 6.059037 43 H 2.134960 7.939603 3.984795 6.557967 4.567210 44 H 2.809862 5.157836 2.720592 3.624608 2.575053 45 H 4.109242 4.588634 3.807017 2.528585 3.066303 46 H 4.263218 7.366488 6.151039 2.671110 3.060887 47 H 4.439920 8.572574 6.761833 3.919018 2.516869 48 H 3.085690 7.837853 5.633213 3.762664 2.474300 36 37 38 39 40 36 H 0.000000 37 H 2.338257 0.000000 38 H 4.727918 2.459893 0.000000 39 H 6.287892 4.955358 4.299524 0.000000 40 H 4.742979 4.295666 4.955470 2.474568 0.000000 41 H 8.228339 8.801339 10.084867 7.368866 5.484614 42 H 11.092430 12.211537 13.888568 11.603260 9.530780 43 H 9.706877 11.113076 13.084279 11.548880 9.251643 44 H 5.990064 6.999010 8.950100 8.253366 6.082921 45 H 4.825451 5.436222 7.240031 6.608356 4.563909 46 H 5.823904 6.904179 8.479739 6.379607 4.038316 47 H 5.396254 7.008723 8.906534 7.545464 5.146890 48 H 6.716015 8.127201 9.939017 8.087386 5.699903 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950663 2.521033 0.000000 44 H 4.460323 5.965946 4.524020 0.000000 45 H 4.538960 7.172940 6.080317 1.773374 0.000000 46 H 3.519496 6.445589 6.091290 4.761695 4.401853 47 H 4.914021 6.919828 6.017096 4.919074 4.847795 48 H 3.562794 5.182923 4.587379 4.429203 4.751761 46 47 48 46 H 0.000000 47 H 1.776676 0.000000 48 H 1.773576 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327641 0.0729498 0.0654666 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5813150325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5388641869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000060 0.000009 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1285 223. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2371 79. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000054 -0.000000063 -0.000000075 2 9 0.000000070 0.000001140 0.000000226 3 9 0.000000123 0.000000751 -0.000000508 4 8 0.000000445 -0.000000234 0.000000442 5 7 0.000001146 0.000000567 0.000000721 6 7 0.000001331 -0.000000618 0.000000827 7 7 0.000000900 -0.000000083 0.000001139 8 7 -0.000000615 -0.000000275 -0.000000453 9 7 -0.000000786 -0.000001609 -0.000001783 10 6 0.000000524 -0.000000674 -0.000000192 11 6 -0.000000478 -0.000000443 0.000001898 12 6 -0.000000968 -0.000001701 0.000000386 13 6 -0.000001088 0.000001495 -0.000000532 14 6 0.000002579 0.000000587 0.000001248 15 6 -0.000001454 0.000001213 0.000000594 16 6 -0.000001233 0.000000291 0.000000636 17 6 -0.000000252 0.000000482 -0.000000145 18 6 0.000000140 -0.000000353 -0.000000446 19 6 0.000001034 -0.000002462 -0.000000118 20 6 -0.000000198 -0.000000804 -0.000000306 21 6 0.000000088 -0.000000607 0.000000257 22 6 -0.000000860 -0.000000735 -0.000001223 23 6 -0.000000340 -0.000001227 -0.000001321 24 6 -0.000001071 -0.000000384 -0.000001745 25 6 0.000001033 -0.000001795 -0.000000884 26 6 0.000000564 -0.000000365 0.000001114 27 6 0.000001360 -0.000000141 -0.000000420 28 6 -0.000001844 0.000001080 0.000001503 29 6 0.000000829 0.000001778 -0.000000649 30 6 0.000000130 0.000001031 0.000001124 31 6 -0.000001158 0.000002031 -0.000000312 32 1 0.000000784 -0.000000396 0.000000311 33 1 0.000000798 0.000000553 0.000000198 34 1 -0.000000217 0.000000263 -0.000000566 35 1 -0.000000768 0.000000993 0.000000544 36 1 0.000000267 -0.000000283 0.000000062 37 1 0.000000033 -0.000001012 0.000000015 38 1 -0.000000263 -0.000001470 -0.000000110 39 1 0.000000012 -0.000001433 -0.000001441 40 1 -0.000000023 -0.000000664 -0.000000573 41 1 -0.000000359 0.000000455 -0.000000172 42 1 -0.000000493 0.000001292 0.000000873 43 1 0.000000031 0.000001401 0.000000676 44 1 0.000000644 0.000000312 0.000000135 45 1 0.000000598 0.000000499 0.000000821 46 1 -0.000000280 0.000000478 -0.000000252 47 1 -0.000000298 0.000000700 -0.000000638 48 1 -0.000000364 0.000000439 -0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002161 RMS 0.000000413 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= 4.64D-11 DEPred=-1.10D-10 R=-4.21D-01 Trust test=-4.21D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00060 0.00223 0.00268 0.00382 Eigenvalues --- 0.00744 0.00771 0.00846 0.01194 0.01459 Eigenvalues --- 0.01589 0.01701 0.01820 0.01967 0.02014 Eigenvalues --- 0.02098 0.02109 0.02154 0.02164 0.02173 Eigenvalues --- 0.02190 0.02211 0.02212 0.02220 0.02233 Eigenvalues --- 0.02245 0.02267 0.02274 0.02357 0.02427 Eigenvalues --- 0.02442 0.02514 0.02947 0.03315 0.04223 Eigenvalues --- 0.04557 0.04767 0.05069 0.05426 0.05596 Eigenvalues --- 0.05788 0.05901 0.06392 0.06486 0.07140 Eigenvalues --- 0.07605 0.08009 0.08154 0.08502 0.10036 Eigenvalues --- 0.11806 0.13763 0.15004 0.15579 0.15759 Eigenvalues --- 0.15805 0.15971 0.15984 0.15992 0.15999 Eigenvalues --- 0.16007 0.16021 0.16032 0.16443 0.17060 Eigenvalues --- 0.18049 0.18770 0.19564 0.20781 0.21187 Eigenvalues --- 0.21732 0.22094 0.22436 0.22927 0.22995 Eigenvalues --- 0.23385 0.24329 0.24497 0.24587 0.24869 Eigenvalues --- 0.25067 0.25493 0.25612 0.25849 0.26251 Eigenvalues --- 0.27740 0.28837 0.28991 0.29851 0.30707 Eigenvalues --- 0.31216 0.33077 0.33713 0.34179 0.34487 Eigenvalues --- 0.34583 0.34697 0.34928 0.35016 0.35410 Eigenvalues --- 0.35471 0.35502 0.35553 0.35577 0.35666 Eigenvalues --- 0.35713 0.36014 0.36144 0.36306 0.36701 Eigenvalues --- 0.37124 0.38541 0.40835 0.41369 0.42538 Eigenvalues --- 0.42912 0.43979 0.44335 0.45723 0.45883 Eigenvalues --- 0.45956 0.46765 0.47631 0.47766 0.47804 Eigenvalues --- 0.48288 0.50154 0.50536 0.51402 0.52087 Eigenvalues --- 0.52413 0.53959 0.54498 0.55392 0.59458 Eigenvalues --- 0.65102 0.67763 1.27804 Eigenvalue 1 is 1.16D-06 Eigenvector: D19 D18 D17 D16 D15 1 0.36277 0.35020 0.30883 0.26922 0.25666 D76 D75 D14 D74 D73 1 -0.23785 -0.21680 0.21529 -0.19789 -0.17684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.09777290D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07179 0.10042 0.24537 0.58148 0.00094 Iteration 1 RMS(Cart)= 0.00003998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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0.00000 0.00000 -0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.602706D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989255 7.925600 6.668359 2 9 0 -2.028232 10.802302 2.837133 3 9 0 2.391097 9.503465 -0.018396 4 8 0 1.075350 8.397880 4.446948 5 7 0 1.119867 11.156122 5.091846 6 7 0 2.129458 10.893436 5.951743 7 7 0 2.733815 12.507392 4.485957 8 7 0 -0.506213 7.357888 6.483810 9 7 0 3.781049 4.284433 11.992029 10 6 0 3.068703 11.728264 5.548471 11 6 0 1.501771 12.113259 4.226180 12 6 0 -0.106936 10.393156 5.136777 13 6 0 -0.065874 9.168170 4.181988 14 6 0 -1.361314 8.310565 4.364272 15 6 0 -1.360232 7.092995 3.428854 16 6 0 -1.492463 7.854057 5.793647 17 6 0 -2.205962 7.239993 8.036180 18 6 0 -0.887105 7.011729 7.763655 19 6 0 2.993963 4.749260 11.278808 20 6 0 0.112631 6.436726 8.682838 21 6 0 -0.104835 6.412644 10.065335 22 6 0 0.834282 5.857792 10.919741 23 6 0 2.016936 5.323361 10.396733 24 6 0 2.249892 5.351633 9.017912 25 6 0 1.301811 5.905288 8.171665 26 6 0 0.050679 9.656703 2.740776 27 6 0 1.176479 9.341452 1.982421 28 6 0 1.295302 9.822020 0.688303 29 6 0 0.326973 10.619165 0.100275 30 6 0 -0.801759 10.940540 0.845808 31 6 0 -0.918484 10.458262 2.137917 32 1 0 4.028377 11.781763 6.042161 33 1 0 0.857922 12.485119 3.442037 34 1 0 0.938950 7.978534 5.313704 35 1 0 -2.220443 8.942252 4.126635 36 1 0 -2.753878 7.027134 8.941816 37 1 0 -1.006052 6.846822 10.484555 38 1 0 0.661451 5.844385 11.989751 39 1 0 3.168330 4.939324 8.615976 40 1 0 1.476606 5.924597 7.102444 41 1 0 1.956731 8.728774 2.413421 42 1 0 0.456133 10.978287 -0.913435 43 1 0 -1.591114 11.560430 0.437668 44 1 0 -0.943945 11.045971 4.885496 45 1 0 -0.221687 10.056392 6.167663 46 1 0 -0.473661 6.482260 3.610653 47 1 0 -2.250282 6.481972 3.596804 48 1 0 -1.354193 7.413437 2.384625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886438 0.000000 3 F 8.726427 5.419547 0.000000 4 O 4.656042 4.243226 4.784643 0.000000 5 N 5.459537 3.888374 5.519227 2.832979 0.000000 6 N 5.960101 5.195718 6.135392 3.098927 1.351925 7 N 7.649132 5.320060 5.424963 4.431717 2.190402 8 N 2.553792 5.242021 7.434822 2.780599 4.359848 9 N 9.350753 12.650791 13.168924 9.009412 10.095272 10 C 7.239700 5.847009 6.033149 4.034633 2.081782 11 C 6.608331 4.013599 5.061457 3.746280 1.345861 12 C 4.091740 3.024425 5.797200 2.419666 1.445400 13 C 4.033878 2.886152 4.877741 1.402121 2.487122 14 C 2.847315 2.997614 5.891637 2.439629 3.844843 15 C 3.720395 3.815143 5.636166 2.944707 5.042364 16 C 1.735115 4.209534 7.182091 2.950085 4.268539 17 C 1.718878 6.304897 9.546332 4.999029 5.921681 18 C 2.540447 6.319908 8.804299 4.095508 5.323767 19 C 8.194161 11.537922 12.271623 7.979211 9.101572 20 C 3.987050 7.603540 9.503040 4.766101 6.015185 21 C 4.706205 8.672685 10.838103 6.074559 6.981123 22 C 6.080257 9.898016 11.634322 6.957529 7.881511 23 C 6.762719 10.174957 11.228899 6.763076 7.935216 24 C 6.292406 9.285159 9.945477 5.617195 7.098101 25 C 4.975423 7.970393 9.011687 4.487517 6.090126 26 C 5.259640 2.375616 3.621336 2.354911 2.986461 27 C 6.427752 3.624195 2.346234 2.640919 3.600661 28 C 7.597033 4.077291 1.342262 4.025415 4.604541 29 C 7.835329 3.615372 2.349357 4.938394 5.082596 30 C 6.912098 2.342802 3.606433 4.791332 4.665615 31 C 5.588145 1.356026 4.063822 3.681327 3.656170 32 H 8.031766 6.921998 6.678448 4.766103 3.123132 33 H 6.782267 3.395242 4.818244 4.214575 2.134648 34 H 4.155561 4.786568 5.732838 0.972482 3.190457 35 H 2.843415 2.271464 6.225958 3.355770 4.121957 36 H 2.455860 7.214264 10.624894 6.061828 6.846657 37 H 4.433983 8.670279 11.353869 6.571964 7.222943 38 H 6.780585 10.751082 12.671864 7.974054 8.718130 39 H 7.115259 9.735183 9.797339 5.807148 7.433993 40 H 4.912877 7.366735 8.021904 3.650999 5.615925 41 H 6.573611 4.512092 2.588929 2.240883 3.710299 42 H 8.869791 4.502199 2.592351 5.981274 6.044466 43 H 7.347673 2.554068 4.505231 5.760736 5.401320 44 H 4.135046 2.330417 6.127804 3.358907 2.077025 45 H 3.528513 3.861660 6.737929 2.719159 2.041214 46 H 4.214381 4.655942 5.523090 2.601620 5.155410 47 H 3.473412 4.392227 6.613735 3.931065 5.953212 48 H 4.613687 3.484753 4.916292 3.335414 5.240011 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441841 6.403639 0.000000 9 N 9.104489 11.182794 7.626744 0.000000 10 C 1.319753 1.359458 5.723204 9.871044 0.000000 11 C 2.204434 1.319378 5.634044 11.260287 2.086133 12 C 2.432264 3.600476 3.344662 9.971329 3.469393 13 C 3.305761 4.368188 2.961318 9.982307 4.271643 14 C 4.623502 5.865002 2.476132 10.041729 5.719095 15 C 5.743366 6.869817 3.183123 10.375392 6.752330 16 C 4.730870 6.420671 1.301997 8.886624 5.989477 17 C 6.040562 8.046799 2.304973 7.760694 7.359033 18 C 5.239305 7.352325 1.379460 6.863596 6.542259 19 C 8.177767 10.314995 6.484457 1.159420 9.030440 20 C 5.602565 7.831820 2.463175 5.388915 6.823708 21 C 6.480061 8.736896 3.725844 4.831307 7.663500 22 C 7.191397 9.445580 4.870801 3.508375 8.264722 23 C 7.127154 9.330675 5.080999 2.595465 8.101521 24 C 6.334625 8.483967 4.247688 3.511230 7.305402 25 C 5.522198 7.695639 2.868424 4.834147 6.626470 26 C 4.020092 4.286176 4.427750 11.329723 4.613349 27 C 4.367190 4.326219 5.198892 11.513014 4.689787 28 C 5.435766 4.868544 6.550214 12.830356 5.513615 29 C 6.128936 5.347195 7.216622 13.909468 6.199196 30 C 5.887685 5.310932 6.686539 13.767503 6.141338 31 C 4.901489 4.801199 5.354350 12.542141 5.398374 32 H 2.098379 2.150395 6.350451 9.574553 1.080539 33 H 3.232474 2.146914 6.115697 12.202389 3.146021 34 H 3.212640 4.941383 1.960318 8.143952 4.318731 35 H 5.104878 6.114247 3.317388 10.935155 6.144799 36 H 6.909109 8.944422 3.347117 7.715665 8.216925 37 H 6.837608 9.056039 4.064110 5.635127 8.049660 38 H 8.006591 10.246819 5.828338 3.487886 9.050138 39 H 6.605212 8.632584 4.888543 3.493142 7.450451 40 H 5.141953 7.194426 2.523609 5.648773 6.215477 41 H 4.151544 4.379181 4.951109 10.715878 4.479058 42 H 7.066675 6.056355 8.291721 14.913543 7.010294 43 H 6.685250 5.999200 7.442728 14.673226 6.918264 44 H 3.256678 3.977600 4.043287 10.887919 4.123882 45 H 2.505024 4.191721 2.731818 9.124728 3.742355 46 H 5.631643 6.881590 3.003800 9.653003 6.619973 47 H 6.647471 7.870038 3.484796 10.568157 7.721670 48 H 6.080341 6.861180 4.186343 11.334178 6.941878 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336617 1.553672 0.000000 14 C 4.762018 2.550963 1.564250 0.000000 15 C 5.833511 3.921583 2.559087 1.535410 0.000000 16 C 5.437205 2.966174 2.521804 1.506224 2.487759 17 C 7.211942 4.770208 4.811719 3.916945 4.686611 18 C 6.651772 4.352378 4.260633 3.669830 4.361302 19 C 10.305081 8.899082 8.902484 8.914153 9.277601 20 C 7.349459 5.317527 5.267855 4.932930 5.495849 21 C 8.317087 6.335232 6.496785 6.138645 6.788356 22 C 9.185868 7.409324 7.560834 7.335592 7.902848 23 C 9.189333 7.607942 7.598928 7.531703 7.942809 24 C 8.321056 6.784895 6.581405 6.591847 6.877711 25 C 7.358379 5.597862 5.332399 5.232001 5.566990 26 C 3.216638 2.511578 1.526217 2.538021 3.006113 27 C 3.580948 3.564155 2.532107 3.629923 3.685462 28 C 4.220069 4.699084 3.806069 4.780676 4.691488 29 C 4.542638 5.060208 4.349723 5.134356 5.134196 30 C 4.255401 4.381190 3.848756 4.428257 4.667721 31 C 3.599652 3.107412 2.563104 3.124957 3.631347 32 H 3.129124 4.455195 5.201347 6.626711 7.605987 33 H 1.080602 2.859967 3.521801 4.816890 5.830556 34 H 4.312242 2.637343 1.925016 2.510554 3.102108 35 H 4.890816 2.755435 2.167088 1.092521 2.155600 36 H 8.137348 5.728413 5.870720 4.953820 5.686768 37 H 8.555221 6.479477 6.781957 6.302905 7.068872 38 H 10.013889 8.261053 8.516908 8.265685 8.884548 39 H 8.573977 7.250963 6.928453 7.068233 7.214735 40 H 6.824446 5.132199 4.629155 4.609145 4.786237 41 H 3.866242 3.800731 2.722468 3.871710 3.835247 42 H 5.366299 6.104465 5.432527 6.186603 6.103290 43 H 4.921827 5.064281 4.697787 5.102221 5.381309 44 H 2.748696 1.090823 2.189079 2.815727 4.233335 45 H 3.312155 1.090551 2.180853 2.756607 4.192742 46 H 5.999114 4.214101 2.776118 2.167618 1.091813 47 H 6.795985 4.718348 3.511372 2.173252 1.092586 48 H 5.799671 4.243668 2.823007 2.173452 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226411 1.365927 0.000000 19 C 7.736586 6.614953 5.704187 0.000000 20 C 3.596189 2.537572 1.474787 4.229501 0.000000 21 C 4.717044 3.035903 2.503713 3.720472 1.399703 22 C 5.972911 4.412311 3.775662 2.453975 2.420678 23 C 6.317334 5.203706 4.268154 1.436046 2.793456 24 C 5.537439 4.938050 3.764283 2.455228 2.420246 25 C 4.154592 3.755564 2.486370 3.722112 1.399241 26 C 3.866631 6.242933 5.753663 10.278322 6.758712 27 C 4.884776 7.246036 6.565718 10.526837 7.380027 28 C 6.140770 8.539146 7.919675 11.864954 8.761936 29 C 6.585639 8.989613 8.556574 12.904581 9.549823 30 C 5.872356 8.207758 7.956095 12.711685 9.085125 31 C 4.525007 6.841371 6.597613 11.465418 7.750608 32 H 6.779994 7.966855 7.062487 8.828850 7.132718 33 H 5.700976 7.616094 7.188846 11.217004 8.037694 34 H 2.481453 4.224665 3.204910 7.087578 3.796188 35 H 2.119682 4.264087 4.328120 9.794120 5.699112 36 H 3.490836 1.079674 2.207519 6.609684 2.938116 37 H 4.822420 2.754797 2.728486 4.585926 2.160049 38 H 6.860746 5.079420 4.649797 2.673079 3.404078 39 H 6.179336 5.874712 4.633342 2.675294 3.403524 40 H 3.775068 4.020378 2.684434 4.596281 2.149500 41 H 4.907952 7.152615 6.297670 9.772792 6.925300 42 H 7.651326 10.057694 9.634820 13.924516 10.622252 43 H 6.514096 8.762512 8.651959 13.599459 9.855857 44 H 3.363619 5.099507 4.956021 9.799496 6.064759 45 H 2.570028 3.919287 3.501421 8.039270 4.420391 46 H 2.772227 4.812516 4.206982 8.592339 5.106160 47 H 2.698707 4.503845 4.416055 9.461372 5.608310 48 H 3.440159 5.718012 5.414195 10.252355 6.540108 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787038 2.424274 1.398648 0.000000 25 C 2.412893 2.787968 2.408521 1.386191 0.000000 26 C 8.012319 9.052139 9.014305 7.922916 6.718109 27 C 8.692134 9.598369 9.362269 8.158983 7.080231 28 C 10.075364 10.982257 10.724379 9.501473 8.446392 29 C 10.825142 11.831690 11.701220 10.534171 9.397780 30 C 10.295010 11.401539 11.433194 10.360103 9.134930 31 C 8.937169 10.067618 10.158343 9.135129 7.878159 32 H 7.880153 8.311827 8.044822 7.305113 6.819231 33 H 9.037142 9.991901 10.049970 9.160491 8.115454 34 H 5.110724 5.994678 5.835168 4.726557 3.549360 35 H 6.792854 8.061733 8.388438 7.536646 6.163740 36 H 2.942333 4.260803 5.270702 5.277387 4.277883 37 H 1.084641 2.134103 3.386311 3.871408 3.400320 38 H 2.147904 1.083961 2.155578 3.405551 3.871893 39 H 3.871036 3.405686 2.155060 1.084010 2.148113 40 H 3.393799 3.871538 3.392017 2.143660 1.083586 41 H 8.256289 9.047647 8.679501 7.423633 6.446578 42 H 11.903494 12.899090 12.741044 11.554586 10.439805 43 H 11.018199 12.176884 12.292357 11.266015 10.008215 44 H 7.000183 8.154227 8.478728 7.726768 6.501457 45 H 5.336891 6.428496 6.730383 6.030538 4.854765 46 H 6.465586 7.451406 7.320997 6.159099 4.928288 47 H 6.815397 7.970542 8.111138 7.135660 5.820591 48 H 7.845749 8.947495 8.940179 7.825660 6.543600 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823990 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379141 2.721587 2.393541 1.384112 32 H 5.589016 5.529008 6.322506 7.096340 7.144225 33 H 3.023797 3.480604 3.855704 3.864073 3.446835 34 H 3.197691 3.607133 4.991969 5.875992 5.636101 35 H 2.754821 4.036843 4.995657 5.051033 4.095076 36 H 7.296099 8.320874 9.608732 10.028318 9.201677 37 H 8.305312 9.125399 10.493550 11.128378 10.474049 38 H 10.022492 10.613265 11.997753 12.816788 12.340959 39 H 8.154224 8.206720 9.497208 10.623138 10.590170 40 H 5.914898 6.162760 7.507595 8.508289 8.336434 41 H 2.145052 1.081632 2.146790 3.402989 3.867633 42 H 3.906948 3.403544 2.146328 1.083171 2.163019 43 H 3.409395 3.869070 3.378800 2.163070 1.083478 44 H 2.742109 3.978621 4.912099 4.969480 4.043565 45 H 3.460850 4.470152 5.690305 6.118082 5.425895 46 H 3.332973 3.680908 4.777380 5.484319 5.256261 47 H 4.013243 4.746109 5.673312 5.998693 5.435534 48 H 2.670721 3.206760 3.962147 4.280335 3.887622 31 32 33 34 35 31 C 0.000000 32 H 6.439426 0.000000 33 H 2.994077 4.160185 0.000000 34 H 4.436747 4.953762 4.880473 0.000000 35 H 2.819288 7.125996 4.743092 3.509936 0.000000 36 H 7.838006 8.775732 8.548817 5.263586 5.209433 37 H 9.094862 8.332706 9.212050 5.639283 6.803581 38 H 10.992847 9.053314 10.825959 7.014358 8.929205 39 H 9.440654 7.360922 9.436454 5.011181 8.075672 40 H 7.137023 6.476274 7.538024 2.776207 5.624043 41 H 3.366584 5.174960 4.046673 3.163918 4.519896 42 H 3.386850 7.860459 4.626242 6.928845 6.059027 43 H 2.134961 7.939648 3.984854 6.557967 4.567209 44 H 2.809847 5.157834 2.720560 3.624614 2.575064 45 H 4.109242 4.588649 3.807008 2.528600 3.066289 46 H 4.263263 7.366500 6.151087 2.671084 3.060890 47 H 4.439923 8.572579 6.761853 3.919010 2.516861 48 H 3.085720 7.837851 5.633253 3.762624 2.474321 36 37 38 39 40 36 H 0.000000 37 H 2.338258 0.000000 38 H 4.727926 2.459891 0.000000 39 H 6.287898 4.955360 4.299527 0.000000 40 H 4.742982 4.295668 4.955470 2.474565 0.000000 41 H 8.228326 8.801308 10.084818 7.368826 5.484602 42 H 11.092418 12.211518 13.888533 11.603222 9.530764 43 H 9.706870 11.113071 13.084260 11.548856 9.251636 44 H 5.990045 6.999012 8.950097 8.253388 6.082960 45 H 4.825383 5.436187 7.240004 6.608392 4.563962 46 H 5.823879 6.904120 8.479661 6.379499 4.038209 47 H 5.396291 7.008732 8.906530 7.545409 5.146831 48 H 6.716033 8.127184 9.938973 8.087285 5.699814 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521030 0.000000 44 H 4.460322 5.965937 4.524011 0.000000 45 H 4.538988 7.172955 6.080321 1.773379 0.000000 46 H 3.519517 6.445631 6.091334 4.761707 4.401842 47 H 4.914007 6.919811 6.017091 4.919078 4.847782 48 H 3.562746 5.182918 4.587410 4.429217 4.751753 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773576 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327624 0.0729502 0.0654672 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5826233142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5401725376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000031 0.000013 -0.000006 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3093 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3645 3505. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000183 0.000000789 0.000000071 2 9 0.000000524 0.000001042 0.000000438 3 9 0.000000349 0.000000677 -0.000000315 4 8 0.000000475 -0.000000057 0.000000272 5 7 0.000001475 -0.000000525 -0.000000048 6 7 0.000000248 -0.000000131 0.000000521 7 7 0.000001254 0.000000330 0.000001300 8 7 -0.000001233 0.000000064 -0.000000378 9 7 -0.000000342 -0.000002066 -0.000001318 10 6 0.000000682 -0.000000510 0.000000318 11 6 -0.000000415 -0.000000128 0.000000515 12 6 -0.000000101 0.000000407 0.000000644 13 6 -0.000000195 0.000000219 0.000000075 14 6 -0.000000415 0.000001649 0.000000209 15 6 -0.000001429 0.000001042 -0.000000095 16 6 -0.000000348 -0.000000970 -0.000000095 17 6 -0.000000894 -0.000000872 -0.000000619 18 6 0.000000402 0.000000035 0.000000098 19 6 -0.000000058 -0.000001771 -0.000001067 20 6 -0.000000198 -0.000000343 0.000000178 21 6 -0.000000265 -0.000001357 0.000000359 22 6 -0.000000252 -0.000001251 -0.000000306 23 6 -0.000000281 -0.000001288 -0.000000849 24 6 -0.000000232 -0.000001442 -0.000001194 25 6 0.000000872 -0.000000959 -0.000001220 26 6 0.000000027 0.000001129 -0.000000240 27 6 -0.000000357 0.000000661 -0.000000031 28 6 -0.000000664 0.000000970 0.000001019 29 6 -0.000000140 0.000001140 0.000000006 30 6 -0.000000039 0.000001374 0.000000904 31 6 0.000000131 0.000000516 0.000000459 32 1 0.000000644 -0.000000996 0.000000115 33 1 0.000000803 0.000000173 0.000000830 34 1 0.000000182 -0.000000018 -0.000000398 35 1 0.000000259 0.000000335 0.000000371 36 1 0.000000401 -0.000000073 0.000000063 37 1 0.000000470 -0.000000738 -0.000000207 38 1 0.000000089 -0.000001419 -0.000000512 39 1 -0.000000149 -0.000001163 -0.000001091 40 1 -0.000000223 -0.000000562 -0.000000498 41 1 -0.000000302 0.000000519 -0.000000061 42 1 -0.000000124 0.000001460 0.000000516 43 1 0.000000004 0.000001554 0.000000912 44 1 0.000000035 -0.000000254 0.000001186 45 1 0.000000206 0.000000533 0.000000101 46 1 -0.000000143 0.000000485 -0.000000353 47 1 -0.000000112 0.000001017 -0.000000415 48 1 -0.000000436 0.000000774 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001357 RMS 0.000000308 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= 1.68D-10 DEPred=-1.60D-10 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00011 0.00067 0.00215 0.00253 0.00573 Eigenvalues --- 0.00676 0.00816 0.00912 0.00992 0.01224 Eigenvalues --- 0.01552 0.01690 0.01827 0.01927 0.02103 Eigenvalues --- 0.02126 0.02148 0.02159 0.02174 0.02197 Eigenvalues --- 0.02201 0.02212 0.02216 0.02238 0.02242 Eigenvalues --- 0.02251 0.02266 0.02282 0.02336 0.02382 Eigenvalues --- 0.02470 0.02675 0.03142 0.03394 0.04294 Eigenvalues --- 0.04605 0.04865 0.05108 0.05357 0.05572 Eigenvalues --- 0.05616 0.06043 0.06286 0.06442 0.07007 Eigenvalues --- 0.07604 0.08038 0.08171 0.08711 0.10917 Eigenvalues --- 0.12280 0.13955 0.14833 0.15393 0.15724 Eigenvalues --- 0.15828 0.15979 0.15983 0.15996 0.16003 Eigenvalues --- 0.16007 0.16019 0.16049 0.16505 0.17224 Eigenvalues --- 0.18198 0.18438 0.19321 0.21164 0.21536 Eigenvalues --- 0.21974 0.22226 0.22610 0.22877 0.22926 Eigenvalues --- 0.23132 0.23906 0.24311 0.24619 0.24694 Eigenvalues --- 0.24918 0.25108 0.25587 0.25805 0.26173 Eigenvalues --- 0.27771 0.28887 0.29317 0.30609 0.30793 Eigenvalues --- 0.31180 0.31774 0.33495 0.34130 0.34362 Eigenvalues --- 0.34533 0.34680 0.34749 0.35069 0.35471 Eigenvalues --- 0.35484 0.35529 0.35548 0.35593 0.35671 Eigenvalues --- 0.35732 0.36005 0.36052 0.36299 0.36751 Eigenvalues --- 0.37726 0.38576 0.40505 0.41427 0.42316 Eigenvalues --- 0.42941 0.43753 0.44447 0.45754 0.45873 Eigenvalues --- 0.46083 0.46694 0.47682 0.47804 0.47877 Eigenvalues --- 0.48349 0.50381 0.50429 0.51791 0.52231 Eigenvalues --- 0.52514 0.54002 0.54822 0.55223 0.59484 Eigenvalues --- 0.65201 0.67820 1.27621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-5.44241716D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07733 0.03330 0.09729 0.18887 0.60321 Iteration 1 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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0.00000 -0.00001 0.00000 -0.00001 3.10529 D107 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00001 0.00825 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14131 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.044722D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989270 7.925555 6.668352 2 9 0 -2.028230 10.802304 2.837134 3 9 0 2.391104 9.503473 -0.018389 4 8 0 1.075342 8.397868 4.446950 5 7 0 1.119879 11.156110 5.091831 6 7 0 2.129478 10.893421 5.951717 7 7 0 2.733818 12.507391 4.485941 8 7 0 -0.506218 7.357885 6.483809 9 7 0 3.781044 4.284447 11.992055 10 6 0 3.068718 11.728256 5.548445 11 6 0 1.501773 12.113257 4.226170 12 6 0 -0.106928 10.393149 5.136778 13 6 0 -0.065880 9.168163 4.181990 14 6 0 -1.361327 8.310569 4.364275 15 6 0 -1.360264 7.093010 3.428840 16 6 0 -1.492473 7.854043 5.793646 17 6 0 -2.205970 7.239947 8.036170 18 6 0 -0.887106 7.011713 7.763652 19 6 0 2.993963 4.749274 11.278828 20 6 0 0.112635 6.436725 8.682841 21 6 0 -0.104839 6.412640 10.065337 22 6 0 0.834277 5.857796 10.919749 23 6 0 2.016939 5.323373 10.396747 24 6 0 2.249906 5.351651 9.017926 25 6 0 1.301827 5.905301 8.171674 26 6 0 0.050677 9.656700 2.740778 27 6 0 1.176478 9.341451 1.982423 28 6 0 1.295308 9.822027 0.688308 29 6 0 0.326982 10.619179 0.100282 30 6 0 -0.801750 10.940553 0.845815 31 6 0 -0.918481 10.458265 2.137920 32 1 0 4.028399 11.781748 6.042121 33 1 0 0.857920 12.485118 3.442031 34 1 0 0.938952 7.978538 5.313713 35 1 0 -2.220454 8.942265 4.126653 36 1 0 -2.753883 7.027077 8.941805 37 1 0 -1.006059 6.846814 10.484553 38 1 0 0.661441 5.844388 11.989759 39 1 0 3.168352 4.939352 8.615997 40 1 0 1.476631 5.924614 7.102455 41 1 0 1.956728 8.728771 2.413423 42 1 0 0.456146 10.978308 -0.913425 43 1 0 -1.591103 11.560450 0.437679 44 1 0 -0.943943 11.045962 4.885510 45 1 0 -0.221668 10.056386 6.167664 46 1 0 -0.473689 6.482273 3.610620 47 1 0 -2.250310 6.481985 3.596794 48 1 0 -1.354237 7.413461 2.384614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886462 0.000000 3 F 8.726440 5.419546 0.000000 4 O 4.656048 4.243227 4.784646 0.000000 5 N 5.459579 3.888371 5.519200 2.832975 0.000000 6 N 5.960149 5.195716 6.135354 3.098921 1.351924 7 N 7.649175 5.320055 5.424939 4.431731 2.190403 8 N 2.553792 5.242020 7.434823 2.780592 4.359851 9 N 9.350756 12.650799 13.168938 9.009421 10.095278 10 C 7.239748 5.847006 6.033114 4.034640 2.081784 11 C 6.608371 4.013594 5.061439 3.746291 1.345861 12 C 4.091776 3.024429 5.797191 2.419664 1.445401 13 C 4.033892 2.886152 4.877744 1.402122 2.487120 14 C 2.847315 2.997610 5.891647 2.439634 3.844844 15 C 3.720380 3.815122 5.636175 2.944720 5.042363 16 C 1.735116 4.209542 7.182098 2.950087 4.268556 17 C 1.718878 6.304915 9.546337 4.999030 5.921717 18 C 2.540450 6.319915 8.804299 4.095503 5.323781 19 C 8.194165 11.537928 12.271632 7.979217 9.101575 20 C 3.987054 7.603543 9.503039 4.766095 6.015188 21 C 4.706206 8.672688 10.838105 6.074557 6.981132 22 C 6.080257 9.898019 11.634326 6.957530 7.881518 23 C 6.762723 10.174961 11.228904 6.763077 7.935217 24 C 6.292412 9.285163 9.945479 5.617194 7.098093 25 C 4.975432 7.970397 9.011686 4.487511 6.090117 26 C 5.259656 2.375615 3.621336 2.354914 2.986448 27 C 6.427764 3.624193 2.346234 2.640922 3.600640 28 C 7.597047 4.077290 1.342262 4.025419 4.604515 29 C 7.835347 3.615372 2.349358 4.938398 5.082572 30 C 6.912120 2.342802 3.606433 4.791335 4.665595 31 C 5.588166 1.356026 4.063821 3.681329 3.656158 32 H 8.031816 6.921994 6.678402 4.766105 3.123134 33 H 6.782302 3.395235 4.818233 4.214587 2.134649 34 H 4.155573 4.786571 5.732842 0.972481 3.190443 35 H 2.843415 2.271466 6.225977 3.355775 4.121953 36 H 2.455862 7.214285 10.624899 6.061828 6.846695 37 H 4.433983 8.670280 11.353868 6.571960 7.222955 38 H 6.780585 10.751084 12.671868 7.974055 8.718140 39 H 7.115268 9.735190 9.797343 5.807149 7.433980 40 H 4.912890 7.366741 8.021901 3.650990 5.615908 41 H 6.573619 4.512090 2.588929 2.240885 3.710277 42 H 8.869810 4.502199 2.592352 5.981278 6.044440 43 H 7.347694 2.554065 4.505233 5.760738 5.401300 44 H 4.135072 2.330427 6.127809 3.358906 2.077032 45 H 3.528562 3.861669 6.737918 2.719150 2.041215 46 H 4.214372 4.655915 5.523078 2.601625 5.155404 47 H 3.473388 4.392216 6.613747 3.931073 5.953213 48 H 4.613674 3.484724 4.916314 3.335437 5.240009 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441850 6.403649 0.000000 9 N 9.104498 11.182810 7.626757 0.000000 10 C 1.319754 1.359458 5.723217 9.871059 0.000000 11 C 2.204433 1.319378 5.634050 11.260298 2.086134 12 C 2.432265 3.600479 3.344660 9.971329 3.469396 13 C 3.305759 4.368196 2.961313 9.982315 4.271648 14 C 4.623507 5.865009 2.476134 10.041746 5.719104 15 C 5.743372 6.869824 3.183141 10.375438 6.752341 16 C 4.730891 6.420691 1.301997 8.886635 5.989500 17 C 6.040606 8.046838 2.304971 7.760693 7.359078 18 C 5.239327 7.352344 1.379460 6.863600 6.542283 19 C 8.177774 10.315007 6.484468 1.159420 9.030452 20 C 5.602573 7.831829 2.463180 5.388917 6.823720 21 C 6.480081 8.736912 3.725848 4.831307 7.663521 22 C 7.191412 9.445594 4.870808 3.508376 8.264740 23 C 7.127158 9.330683 5.081008 2.595466 8.101530 24 C 6.334616 8.483966 4.247699 3.511232 7.305398 25 C 5.522187 7.695636 2.868435 4.834149 6.626465 26 C 4.020078 4.286173 4.427749 11.329734 4.613341 27 C 4.367164 4.326210 5.198892 11.513027 4.689769 28 C 5.435733 4.868522 6.550215 12.830369 5.513586 29 C 6.128906 5.347169 7.216624 13.909480 6.199166 30 C 5.887661 5.310908 6.686541 13.767513 6.141314 31 C 4.901475 4.801188 5.354350 12.542150 5.398362 32 H 2.098380 2.150394 6.350465 9.574571 1.080539 33 H 3.232473 2.146914 6.115701 12.202400 3.146022 34 H 3.212623 4.941383 1.960319 8.143958 4.318726 35 H 5.104877 6.114247 3.317385 10.935163 6.144801 36 H 6.909157 8.944463 3.347114 7.715654 8.216973 37 H 6.837632 9.056056 4.064110 5.635126 8.049686 38 H 8.006611 10.246835 5.828344 3.487885 9.050160 39 H 6.605193 8.632577 4.888557 3.493145 7.450437 40 H 5.141930 7.194415 2.523624 5.648775 6.215460 41 H 4.151515 4.379175 4.951108 10.715891 4.479040 42 H 7.066641 6.056322 8.291723 14.913555 7.010259 43 H 6.685228 5.999172 7.442729 14.673234 6.918239 44 H 3.256683 3.977608 4.043275 10.887909 4.123889 45 H 2.505025 4.191720 2.731817 9.124720 3.742356 46 H 5.631646 6.881594 3.003825 9.653064 6.619981 47 H 6.647478 7.870046 3.484811 10.568198 7.721681 48 H 6.080346 6.861187 4.186361 11.334230 6.941889 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336624 1.553671 0.000000 14 C 4.762021 2.550964 1.564251 0.000000 15 C 5.833512 3.921583 2.559087 1.535412 0.000000 16 C 5.437222 2.966188 2.521808 1.506225 2.487761 17 C 7.211976 4.770234 4.811726 3.916945 4.686608 18 C 6.651787 4.352385 4.260633 3.669833 4.361316 19 C 10.305089 8.899080 8.902490 8.914169 9.277645 20 C 7.349464 5.317524 5.267853 4.932937 5.495877 21 C 8.317097 6.335232 6.496784 6.138649 6.788379 22 C 9.185877 7.409322 7.560834 7.335599 7.902878 23 C 9.189338 7.607938 7.598930 7.531715 7.942848 24 C 8.321054 6.784886 6.581406 6.591864 6.877757 25 C 7.358375 5.597853 5.332398 5.232016 5.567032 26 C 3.216635 2.511576 1.526220 2.538024 3.006108 27 C 3.580939 3.564149 2.532110 3.629930 3.685467 28 C 4.220050 4.699077 3.806071 4.780685 4.691493 29 C 4.542615 5.060203 4.349727 5.134365 5.134195 30 C 4.255379 4.381186 3.848758 4.428263 4.667713 31 C 3.599641 3.107411 2.563106 3.124959 3.631334 32 H 3.129124 4.455198 5.201349 6.626719 7.605996 33 H 1.080602 2.859970 3.521808 4.816892 5.830552 34 H 4.312240 2.637332 1.925017 2.510570 3.102143 35 H 4.890814 2.755432 2.167090 1.092521 2.155600 36 H 8.137385 5.728441 5.870728 4.953820 5.686765 37 H 8.555232 6.479477 6.781954 6.302903 7.068886 38 H 10.013899 8.261051 8.516909 8.265691 8.884576 39 H 8.573971 7.250953 6.928457 7.068255 7.214790 40 H 6.824437 5.132188 4.629154 4.609166 4.786289 41 H 3.866236 3.800722 2.722469 3.871719 3.835260 42 H 5.366273 6.104459 5.432531 6.186611 6.103290 43 H 4.921803 5.064276 4.697788 5.102223 5.381296 44 H 2.748704 1.090823 2.189079 2.815718 4.233325 45 H 3.312154 1.090551 2.180851 2.756612 4.192750 46 H 5.999110 4.214098 2.776108 2.167617 1.091814 47 H 6.795988 4.718351 3.511373 2.173255 1.092585 48 H 5.799672 4.243669 2.823013 2.173456 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736596 6.614952 5.704191 0.000000 20 C 3.596194 2.537574 1.474789 4.229502 0.000000 21 C 4.717046 3.035904 2.503715 3.720473 1.399704 22 C 5.972915 4.412310 3.775664 2.453976 2.420679 23 C 6.317341 5.203705 4.268157 1.436047 2.793457 24 C 5.537450 4.938050 3.764287 2.455230 2.420247 25 C 4.154603 3.755567 2.486375 3.722114 1.399243 26 C 3.866637 6.242942 5.753665 10.278330 6.758712 27 C 4.884783 7.246042 6.565719 10.526846 7.380027 28 C 6.140777 8.539154 7.919677 11.864963 8.761936 29 C 6.585649 8.989625 8.556579 12.904590 9.549826 30 C 5.872365 8.207772 7.956101 12.711693 9.085128 31 C 4.525016 6.841385 6.597618 11.465426 7.750611 32 H 6.780017 7.966903 7.062513 8.828864 7.132732 33 H 5.700990 7.616124 7.188858 11.217011 8.037698 34 H 2.481463 4.224669 3.204909 7.087582 3.796184 35 H 2.119681 4.264084 4.328118 9.794127 5.699112 36 H 3.490836 1.079674 2.207518 6.609674 2.938112 37 H 4.822418 2.754800 2.728487 4.585926 2.160050 38 H 6.860749 5.079420 4.649799 2.673080 3.404080 39 H 6.179351 5.874715 4.633348 2.675296 3.403527 40 H 3.775083 4.020383 2.684440 4.596282 2.149503 41 H 4.907956 7.152617 6.297668 9.772801 6.925297 42 H 7.651336 10.057706 9.634826 13.924525 10.622254 43 H 6.514105 8.762526 8.651965 13.599465 9.855860 44 H 3.363620 5.099521 4.956016 9.799484 6.064746 45 H 2.570048 3.919323 3.501431 8.039261 4.420387 46 H 2.772232 4.812521 4.207005 8.592398 5.106199 47 H 2.698706 4.503835 4.416066 9.461412 5.608335 48 H 3.440163 5.718010 5.414209 10.252403 6.540137 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424277 1.398649 0.000000 25 C 2.412895 2.787971 2.408521 1.386191 0.000000 26 C 8.012321 9.052142 9.014309 7.922919 6.718110 27 C 8.692135 9.598373 9.362274 8.158986 7.080230 28 C 10.075366 10.982261 10.724384 9.501476 8.446392 29 C 10.825145 11.831694 11.701226 10.534176 9.397783 30 C 10.295013 11.401542 11.433198 10.360108 9.134933 31 C 8.937172 10.067621 10.158347 9.135134 7.878161 32 H 7.880180 8.311851 8.044833 7.305108 6.819224 33 H 9.037150 9.991908 10.049974 9.160490 8.115452 34 H 5.110722 5.994677 5.835169 4.726556 3.549356 35 H 6.792849 8.061730 8.388441 7.536655 6.163749 36 H 2.942328 4.260796 5.270693 5.277381 4.277881 37 H 1.084641 2.134102 3.386311 3.871410 3.400323 38 H 2.147905 1.083962 2.155579 3.405554 3.871896 39 H 3.871038 3.405688 2.155061 1.084011 2.148114 40 H 3.393802 3.871540 3.392017 2.143658 1.083586 41 H 8.256289 9.047650 8.679505 7.423635 6.446574 42 H 11.903498 12.899095 12.741050 11.554591 10.439808 43 H 11.018200 12.176885 12.292361 11.266019 10.008218 44 H 7.000170 8.154212 8.478713 7.726753 6.501442 45 H 5.336890 6.428491 6.730373 6.030523 4.854750 46 H 6.465622 7.451451 7.321051 6.159158 4.928343 47 H 6.815417 7.970569 8.111174 7.135704 5.820632 48 H 7.845773 8.947526 8.940222 7.825710 6.543644 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384111 32 H 5.589005 5.528983 6.322468 7.096303 7.144197 33 H 3.023796 3.480600 3.855690 3.864053 3.446813 34 H 3.197695 3.607138 4.991974 5.875997 5.636106 35 H 2.754832 4.036858 4.995675 5.051052 4.095092 36 H 7.296109 8.320881 9.608740 10.028332 9.201694 37 H 8.305312 9.125398 10.493549 11.128378 10.474050 38 H 10.022495 10.613270 11.997757 12.816792 12.340961 39 H 8.154230 8.206725 9.497213 10.623145 10.590177 40 H 5.914899 6.162758 7.507595 8.508293 8.336439 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742116 3.978626 4.912104 4.969487 4.043572 45 H 3.460848 4.470144 5.690297 6.118077 5.425894 46 H 3.332952 3.680893 4.777365 5.484299 5.256238 47 H 4.013243 4.746116 5.673321 5.998699 5.435535 48 H 2.670722 3.206777 3.962162 4.280338 3.887612 31 32 33 34 35 31 C 0.000000 32 H 6.439411 0.000000 33 H 2.994067 4.160185 0.000000 34 H 4.436751 4.953753 4.880473 0.000000 35 H 2.819299 7.125998 4.743089 3.509946 0.000000 36 H 7.838022 8.775785 8.548850 5.263588 5.209431 37 H 9.094863 8.332738 9.212057 5.639278 6.803569 38 H 10.992850 9.053344 10.825966 7.014357 8.929199 39 H 9.440661 7.360903 9.436450 5.011183 8.075688 40 H 7.137027 6.476252 7.538018 2.776203 5.624060 41 H 3.366582 5.174934 4.046672 3.163921 4.519909 42 H 3.386850 7.860416 4.626218 6.928850 6.059047 43 H 2.134960 7.939619 3.984828 6.557970 4.567221 44 H 2.809856 5.157841 2.720572 3.624602 2.575050 45 H 4.109244 4.588650 3.807010 2.528582 3.066290 46 H 4.263238 7.366507 6.151077 2.671121 3.060888 47 H 4.439919 8.572590 6.761852 3.919039 2.516867 48 H 3.085704 7.837861 5.633247 3.762665 2.474323 36 37 38 39 40 36 H 0.000000 37 H 2.338259 0.000000 38 H 4.727919 2.459890 0.000000 39 H 6.287894 4.955362 4.299530 0.000000 40 H 4.742982 4.295671 4.955473 2.474565 0.000000 41 H 8.228328 8.801306 10.084822 7.368830 5.484597 42 H 11.092433 12.211518 13.888536 11.603229 9.530768 43 H 9.706888 11.113069 13.084261 11.548863 9.251642 44 H 5.990061 6.998998 8.950083 8.253374 6.082945 45 H 4.825420 5.436189 7.240000 6.608374 4.563945 46 H 5.823884 6.904148 8.479704 6.379566 4.038272 47 H 5.396281 7.008743 8.906553 7.545463 5.146883 48 H 6.716029 8.127197 9.939002 8.087346 5.699868 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460323 5.965944 4.524016 0.000000 45 H 4.538975 7.172949 6.080320 1.773375 0.000000 46 H 3.519511 6.445612 6.091310 4.761695 4.401848 47 H 4.914018 6.919819 6.017090 4.919072 4.847793 48 H 3.562774 5.182922 4.587393 4.429208 4.751761 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327622 0.0729502 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5811414512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5386906762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000039 -0.000011 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3007 2535. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2935 914. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 0.000000407 0.000000444 2 9 0.000000371 0.000001151 0.000000571 3 9 0.000000241 0.000000766 -0.000000205 4 8 -0.000000147 0.000000390 -0.000001540 5 7 0.000001407 0.000000799 -0.000000038 6 7 0.000000149 -0.000000369 0.000001609 7 7 0.000000781 0.000000749 0.000000391 8 7 -0.000000199 0.000000015 0.000000256 9 7 0.000000295 -0.000002259 -0.000000949 10 6 -0.000000058 -0.000001672 -0.000000148 11 6 -0.000000132 -0.000000446 0.000000572 12 6 -0.000000033 -0.000000266 0.000000731 13 6 0.000000227 0.000000970 -0.000000465 14 6 -0.000000053 0.000000428 -0.000000106 15 6 0.000000040 0.000000919 0.000000096 16 6 0.000000095 -0.000000472 -0.000000554 17 6 0.000000008 -0.000000208 0.000000087 18 6 -0.000000289 -0.000000337 -0.000000092 19 6 -0.000001166 -0.000001280 -0.000001845 20 6 -0.000000086 -0.000000662 -0.000000482 21 6 0.000000004 -0.000000767 -0.000000786 22 6 0.000000814 -0.000001739 -0.000000450 23 6 -0.000000180 -0.000001325 -0.000000909 24 6 0.000000046 -0.000001315 -0.000000176 25 6 -0.000000798 -0.000000650 -0.000000416 26 6 0.000000228 0.000000341 0.000000498 27 6 -0.000000445 0.000000892 0.000000285 28 6 -0.000000743 0.000000815 0.000000682 29 6 -0.000000077 0.000001214 0.000000544 30 6 -0.000000115 0.000001214 0.000000459 31 6 -0.000000197 0.000000669 0.000000930 32 1 0.000000589 -0.000000727 0.000000549 33 1 0.000000630 0.000000354 0.000000989 34 1 -0.000000475 -0.000000642 0.000000195 35 1 0.000000292 0.000000740 0.000000117 36 1 -0.000000014 -0.000000160 0.000000060 37 1 0.000000094 -0.000000862 -0.000000306 38 1 0.000000104 -0.000001477 -0.000000888 39 1 -0.000000634 -0.000001115 -0.000000965 40 1 -0.000000385 -0.000000519 -0.000000868 41 1 -0.000000084 0.000000280 -0.000000094 42 1 -0.000000129 0.000001426 0.000000449 43 1 0.000000170 0.000001427 0.000000807 44 1 0.000000834 0.000000484 0.000000685 45 1 0.000000391 0.000000279 0.000000643 46 1 -0.000000568 0.000000520 -0.000000379 47 1 -0.000000637 0.000000873 -0.000000123 48 1 -0.000000540 0.000001143 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002259 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000838 RMS 0.000000263 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -2.12D-10 DEPred=-1.04D-10 R= 2.03D+00 Trust test= 2.03D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00022 0.00225 0.00250 0.00413 0.00608 Eigenvalues --- 0.00812 0.00870 0.01059 0.01197 0.01483 Eigenvalues --- 0.01628 0.01819 0.01846 0.01928 0.02052 Eigenvalues --- 0.02108 0.02139 0.02152 0.02174 0.02180 Eigenvalues --- 0.02200 0.02204 0.02214 0.02220 0.02244 Eigenvalues --- 0.02248 0.02269 0.02281 0.02314 0.02395 Eigenvalues --- 0.02509 0.02719 0.02926 0.03700 0.04300 Eigenvalues --- 0.04589 0.05056 0.05298 0.05427 0.05611 Eigenvalues --- 0.05773 0.06151 0.06362 0.06556 0.07088 Eigenvalues --- 0.07747 0.08127 0.08275 0.08983 0.11921 Eigenvalues --- 0.12273 0.14091 0.14883 0.15444 0.15695 Eigenvalues --- 0.15835 0.15980 0.15992 0.15999 0.16005 Eigenvalues --- 0.16016 0.16025 0.16146 0.16560 0.17217 Eigenvalues --- 0.18083 0.19130 0.19208 0.20977 0.21098 Eigenvalues --- 0.22043 0.22193 0.22559 0.23023 0.23096 Eigenvalues --- 0.23932 0.24181 0.24371 0.24800 0.24939 Eigenvalues --- 0.25003 0.25364 0.25458 0.26040 0.26118 Eigenvalues --- 0.27415 0.28560 0.29226 0.30062 0.30696 Eigenvalues --- 0.31762 0.32060 0.33570 0.33972 0.34468 Eigenvalues --- 0.34595 0.34651 0.34809 0.35162 0.35459 Eigenvalues --- 0.35483 0.35516 0.35535 0.35608 0.35658 Eigenvalues --- 0.35734 0.35949 0.36009 0.36271 0.36541 Eigenvalues --- 0.37368 0.38289 0.40896 0.41445 0.42669 Eigenvalues --- 0.42975 0.44095 0.45542 0.45885 0.46016 Eigenvalues --- 0.46249 0.46968 0.47598 0.47684 0.47958 Eigenvalues --- 0.48303 0.50200 0.50345 0.51870 0.52203 Eigenvalues --- 0.52528 0.53936 0.54785 0.55374 0.59528 Eigenvalues --- 0.65111 0.67674 1.27445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-3.74429523D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.21251 0.18260 0.04949 -0.00334 0.55874 Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 -0.00001 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 -0.00001 1.90520 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92898 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00001 0.00001 1.91796 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91616 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0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14358 0.00000 0.00000 0.00000 0.00000 3.14358 D1 -0.00050 0.00000 0.00000 0.00000 -0.00001 -0.00051 D2 3.12893 0.00000 0.00000 -0.00001 -0.00001 3.12892 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21919 0.00000 0.00001 -0.00001 0.00000 1.21919 D6 -0.89759 0.00000 0.00001 -0.00001 -0.00001 -0.89759 D7 -2.99648 0.00000 0.00001 -0.00001 0.00000 -2.99648 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.08282 0.00000 -0.00001 0.00000 -0.00001 3.08281 D10 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D11 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -3.07706 0.00000 0.00000 0.00000 0.00001 -3.07706 D13 0.06889 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00180 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12974 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02515 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00825 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.194516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989270 7.925557 6.668345 2 9 0 -2.028230 10.802309 2.837147 3 9 0 2.391091 9.503489 -0.018398 4 8 0 1.075351 8.397863 4.446930 5 7 0 1.119893 11.156112 5.091827 6 7 0 2.129496 10.893431 5.951711 7 7 0 2.733828 12.507388 4.485914 8 7 0 -0.506219 7.357888 6.483817 9 7 0 3.781041 4.284463 11.992060 10 6 0 3.068734 11.728261 5.548423 11 6 0 1.501781 12.113248 4.226153 12 6 0 -0.106912 10.393146 5.136784 13 6 0 -0.065871 9.168164 4.181987 14 6 0 -1.361317 8.310569 4.364277 15 6 0 -1.360252 7.093006 3.428848 16 6 0 -1.492469 7.854044 5.793647 17 6 0 -2.205981 7.239941 8.036167 18 6 0 -0.887115 7.011707 7.763656 19 6 0 2.993955 4.749284 11.278835 20 6 0 0.112625 6.436716 8.682848 21 6 0 -0.104857 6.412619 10.065344 22 6 0 0.834261 5.857777 10.919756 23 6 0 2.016930 5.323374 10.396754 24 6 0 2.249905 5.351662 9.017938 25 6 0 1.301824 5.905306 8.171683 26 6 0 0.050677 9.656704 2.740778 27 6 0 1.176474 9.341459 1.982419 28 6 0 1.295296 9.822037 0.688305 29 6 0 0.326966 10.619187 0.100283 30 6 0 -0.801763 10.940559 0.845822 31 6 0 -0.918486 10.458268 2.137927 32 1 0 4.028416 11.781762 6.042095 33 1 0 0.857924 12.485101 3.442014 34 1 0 0.938967 7.978529 5.313693 35 1 0 -2.220442 8.942264 4.126651 36 1 0 -2.753899 7.027068 8.941798 37 1 0 -1.006085 6.846779 10.484558 38 1 0 0.661418 5.844358 11.989763 39 1 0 3.168356 4.939378 8.616010 40 1 0 1.476635 5.924629 7.102465 41 1 0 1.956728 8.728781 2.413414 42 1 0 0.456123 10.978319 -0.913425 43 1 0 -1.591119 11.560455 0.437689 44 1 0 -0.943925 11.045961 4.885520 45 1 0 -0.221644 10.056386 6.167672 46 1 0 -0.473677 6.482269 3.610630 47 1 0 -2.250297 6.481981 3.596805 48 1 0 -1.354227 7.413450 2.384620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886449 0.000000 3 F 8.726436 5.419546 0.000000 4 O 4.656061 4.243228 4.784635 0.000000 5 N 5.459590 3.888372 5.519195 2.832987 0.000000 6 N 5.960168 5.195719 6.135354 3.098943 1.351924 7 N 7.649185 5.320049 5.424915 4.431733 2.190402 8 N 2.553790 5.242018 7.434837 2.780615 4.359860 9 N 9.350755 12.650786 13.168952 9.009429 10.095271 10 C 7.239765 5.847003 6.033100 4.034651 2.081781 11 C 6.608374 4.013587 5.061416 3.746288 1.345860 12 C 4.091780 3.024435 5.797190 2.419670 1.445403 13 C 4.033895 2.886153 4.877740 1.402122 2.487123 14 C 2.847314 2.997610 5.891644 2.439632 3.844847 15 C 3.720374 3.815132 5.636178 2.944708 5.042365 16 C 1.735115 4.209536 7.182101 2.950099 4.268564 17 C 1.718879 6.304908 9.546347 4.999055 5.921737 18 C 2.540449 6.319913 8.804316 4.095531 5.323800 19 C 8.194163 11.537918 12.271649 7.979229 9.101572 20 C 3.987056 7.603544 9.503062 4.766124 6.015207 21 C 4.706211 8.672692 10.838131 6.074592 6.981162 22 C 6.080262 9.898020 11.634351 6.957559 7.881541 23 C 6.762724 10.174955 11.228925 6.763096 7.935223 24 C 6.292414 9.285158 9.945499 5.617208 7.098092 25 C 4.975433 7.970394 9.011706 4.487529 6.090121 26 C 5.259651 2.375616 3.621336 2.354908 2.986449 27 C 6.427761 3.624192 2.346234 2.640912 3.600637 28 C 7.597041 4.077288 1.342263 4.025408 4.604512 29 C 7.835337 3.615371 2.349358 4.938391 5.082572 30 C 6.912105 2.342800 3.606434 4.791330 4.665596 31 C 5.588154 1.356025 4.063821 3.681325 3.656159 32 H 8.031838 6.921993 6.678393 4.766122 3.123132 33 H 6.782297 3.395223 4.818202 4.214576 2.134648 34 H 4.155591 4.786572 5.732832 0.972481 3.190454 35 H 2.843413 2.271461 6.225966 3.355772 4.121957 36 H 2.455864 7.214277 10.624909 6.061854 6.846718 37 H 4.433989 8.670288 11.353898 6.572000 7.222997 38 H 6.780590 10.751087 12.671896 7.974087 8.718169 39 H 7.115267 9.735180 9.797359 5.807152 7.433966 40 H 4.912889 7.366734 8.021917 3.650997 5.615901 41 H 6.573622 4.512090 2.588929 2.240875 3.710273 42 H 8.869799 4.502197 2.592354 5.981271 6.044440 43 H 7.347679 2.554066 4.505233 5.760735 5.401303 44 H 4.135073 2.330432 6.127803 3.358908 2.077027 45 H 3.528577 3.861677 6.737918 2.719164 2.041216 46 H 4.214369 4.655926 5.523089 2.601612 5.155407 47 H 3.473378 4.392224 6.613750 3.931063 5.953216 48 H 4.613667 3.484741 4.916316 3.335422 5.240015 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441868 6.403660 0.000000 9 N 9.104498 11.182817 7.626748 0.000000 10 C 1.319754 1.359458 5.723234 9.871068 0.000000 11 C 2.204434 1.319379 5.634054 11.260294 2.086133 12 C 2.432265 3.600479 3.344658 9.971309 3.469396 13 C 3.305768 4.368191 2.961321 9.982310 4.271649 14 C 4.623516 5.865006 2.476135 10.041735 5.719105 15 C 5.743379 6.869818 3.183138 10.375423 6.752340 16 C 4.730908 6.420698 1.301997 8.886627 5.989513 17 C 6.040638 8.046863 2.304972 7.760695 7.359110 18 C 5.239358 7.352369 1.379461 6.863596 6.542314 19 C 8.177780 10.315019 6.484460 1.159420 9.030467 20 C 5.602605 7.831859 2.463181 5.388911 6.823756 21 C 6.480123 8.736955 3.725851 4.831303 7.663570 22 C 7.191447 9.445634 4.870808 3.508372 8.264785 23 C 7.127175 9.330704 5.081004 2.595462 8.101555 24 C 6.334623 8.483975 4.247696 3.511225 7.305410 25 C 5.522201 7.695649 2.868433 4.834142 6.626482 26 C 4.020084 4.286163 4.427756 11.329731 4.613337 27 C 4.367167 4.326192 5.198903 11.513032 4.689760 28 C 5.435736 4.868502 6.550225 12.830376 5.513575 29 C 6.128910 5.347153 7.216632 13.909484 6.199158 30 C 5.887666 5.310897 6.686544 13.767510 6.141309 31 C 4.901480 4.801179 5.354352 12.542144 5.398359 32 H 2.098380 2.150394 6.350487 9.574590 1.080539 33 H 3.232474 2.146913 6.115698 12.202392 3.146020 34 H 3.212644 4.941387 1.960344 8.143961 4.318737 35 H 5.104886 6.114243 3.317384 10.935153 6.144802 36 H 6.909192 8.944493 3.347115 7.715662 8.217010 37 H 6.837687 9.056113 4.064114 5.635123 8.049748 38 H 8.006652 10.246883 5.828344 3.487883 9.050213 39 H 6.605185 8.632571 4.888552 3.493138 7.450432 40 H 5.141931 7.194413 2.523621 5.648768 6.215462 41 H 4.151519 4.379156 4.951125 10.715902 4.479031 42 H 7.066645 6.056306 8.291731 14.913562 7.010251 43 H 6.685232 5.999163 7.442731 14.673229 6.918235 44 H 3.256677 3.977602 4.043269 10.887887 4.123882 45 H 2.505024 4.191722 2.731816 9.124697 3.742355 46 H 5.631653 6.881588 3.003826 9.653049 6.619980 47 H 6.647486 7.870041 3.484805 10.568181 7.721681 48 H 6.080356 6.861182 4.186361 11.334216 6.941888 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336616 1.553673 0.000000 14 C 4.762014 2.550965 1.564250 0.000000 15 C 5.833503 3.921585 2.559086 1.535411 0.000000 16 C 5.437223 2.966189 2.521813 1.506225 2.487756 17 C 7.211992 4.770242 4.811737 3.916947 4.686601 18 C 6.651803 4.352391 4.260645 3.669835 4.361310 19 C 10.305090 8.899064 8.902487 8.914160 9.277631 20 C 7.349483 5.317528 5.267866 4.932938 5.495871 21 C 8.317128 6.335244 6.496802 6.138654 6.788374 22 C 9.185903 7.409328 7.560848 7.335601 7.902871 23 C 9.189347 7.607929 7.598934 7.531711 7.942838 24 C 8.321054 6.784873 6.581407 6.591859 6.877749 25 C 7.358379 5.597844 5.332401 5.232012 5.567025 26 C 3.216621 2.511577 1.526217 2.538022 3.006112 27 C 3.580919 3.564147 2.532105 3.629927 3.685469 28 C 4.220030 4.699076 3.806067 4.780680 4.691495 29 C 4.542600 5.060206 4.349724 5.134361 5.134199 30 C 4.255368 4.381191 3.848756 4.428259 4.667718 31 C 3.599630 3.107416 2.563104 3.124956 3.631339 32 H 3.129123 4.455197 5.201354 6.626724 7.606000 33 H 1.080602 2.859970 3.521793 4.816878 5.830537 34 H 4.312240 2.637335 1.925017 2.510567 3.102128 35 H 4.890807 2.755438 2.167088 1.092521 2.155600 36 H 8.137404 5.728451 5.870740 4.953822 5.686758 37 H 8.555275 6.479500 6.781978 6.302912 7.068882 38 H 10.013933 8.261062 8.516925 8.265694 8.884568 39 H 8.573957 7.250930 6.928449 7.068246 7.214780 40 H 6.824428 5.132170 4.629150 4.609159 4.786282 41 H 3.866216 3.800719 2.722465 3.871717 3.835260 42 H 5.366258 6.104462 5.432528 6.186608 6.103295 43 H 4.921795 5.064284 4.697787 5.102221 5.381304 44 H 2.748699 1.090822 2.189077 2.815720 4.233329 45 H 3.312156 1.090551 2.180859 2.756621 4.192756 46 H 5.999102 4.214097 2.776110 2.167618 1.091814 47 H 6.795980 4.718352 3.511373 2.173254 1.092585 48 H 5.799666 4.243676 2.823014 2.173457 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226414 1.365929 0.000000 19 C 7.736590 6.614953 5.704187 0.000000 20 C 3.596196 2.537578 1.474791 4.229497 0.000000 21 C 4.717051 3.035910 2.503718 3.720468 1.399706 22 C 5.972917 4.412316 3.775666 2.453971 2.420679 23 C 6.317339 5.203709 4.268156 1.436044 2.793454 24 C 5.537448 4.938055 3.764288 2.455224 2.420247 25 C 4.154601 3.755571 2.486376 3.722107 1.399243 26 C 3.866638 6.242947 5.753674 10.278330 6.758724 27 C 4.884785 7.246051 6.565733 10.526854 7.380045 28 C 6.140778 8.539159 7.919689 11.864973 8.761953 29 C 6.585647 8.989626 8.556588 12.904597 9.549839 30 C 5.872361 8.207768 7.956104 12.711692 9.085135 31 C 4.525011 6.841382 6.597620 11.465421 7.750617 32 H 6.780035 7.966942 7.062552 8.828890 7.132777 33 H 5.700984 7.616131 7.188866 11.217007 8.037709 34 H 2.481478 4.224698 3.204940 7.087588 3.796213 35 H 2.119680 4.264085 4.328119 9.794118 5.699114 36 H 3.490838 1.079674 2.207518 6.609680 2.938117 37 H 4.822426 2.754804 2.728491 4.585922 2.160051 38 H 6.860753 5.079425 4.649800 2.673076 3.404079 39 H 6.179345 5.874718 4.633347 2.675292 3.403526 40 H 3.775079 4.020386 2.684441 4.596277 2.149504 41 H 4.907963 7.152632 6.297688 9.772816 6.925322 42 H 7.651334 10.057706 9.634834 13.924534 10.622269 43 H 6.514100 8.762520 8.651966 13.599463 9.855865 44 H 3.363619 5.099524 4.956017 9.799465 6.064745 45 H 2.570058 3.919340 3.501441 8.039241 4.420391 46 H 2.772231 4.812516 4.207001 8.592384 5.106194 47 H 2.698699 4.503821 4.416053 9.461395 5.608322 48 H 3.440159 5.718004 5.414205 10.252391 6.540133 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407959 1.399223 0.000000 24 C 2.787040 2.424275 1.398647 0.000000 25 C 2.412897 2.787970 2.408519 1.386191 0.000000 26 C 8.012337 9.052155 9.014315 7.922924 6.718116 27 C 8.692158 9.598393 9.362287 8.158999 7.080244 28 C 10.075388 10.982281 10.724398 9.501490 8.446406 29 C 10.825162 11.831710 11.701237 10.534186 9.397794 30 C 10.295024 11.401552 11.433202 10.360112 9.134938 31 C 8.937182 10.067629 10.158348 9.135134 7.878163 32 H 7.880240 8.311907 8.044869 7.305130 6.819251 33 H 9.037173 9.991927 10.049977 9.160485 8.115449 34 H 5.110757 5.994705 5.835183 4.726565 3.549370 35 H 6.792855 8.061733 8.388437 7.536651 6.163745 36 H 2.942334 4.260804 5.270701 5.277389 4.277887 37 H 1.084641 2.134103 3.386310 3.871410 3.400324 38 H 2.147903 1.083961 2.155578 3.405552 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148112 40 H 3.393804 3.871540 3.392015 2.143659 1.083586 41 H 8.256318 9.047676 8.679525 7.423653 6.446594 42 H 11.903516 12.899112 12.741063 11.554604 10.439821 43 H 11.018209 12.176893 12.292363 11.266021 10.008221 44 H 7.000177 8.154214 8.478701 7.726737 6.501430 45 H 5.336903 6.428495 6.730361 6.030505 4.854738 46 H 6.465618 7.451443 7.321041 6.159151 4.928336 47 H 6.815404 7.970554 8.111160 7.135693 5.820621 48 H 7.845770 8.947521 8.940213 7.825704 6.543639 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428310 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390373 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384111 32 H 5.589004 5.528980 6.322463 7.096298 7.144194 33 H 3.023774 3.480571 3.855661 3.864029 3.446794 34 H 3.197690 3.607129 4.991965 5.875991 5.636101 35 H 2.754823 4.036847 4.995663 5.051040 4.095080 36 H 7.296113 8.320889 9.608745 10.028331 9.201688 37 H 8.305332 9.125424 10.493574 11.128398 10.474064 38 H 10.022510 10.613291 11.997779 12.816809 12.340972 39 H 8.154228 8.206732 9.497222 10.623151 10.590177 40 H 5.914901 6.162767 7.507605 8.508300 8.336440 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403546 2.146331 1.083172 2.163019 43 H 3.409396 3.869070 3.378800 2.163071 1.083479 44 H 2.742113 3.978620 4.912099 4.969486 4.043572 45 H 3.460853 4.470145 5.690298 6.118082 5.425900 46 H 3.332961 3.680902 4.777374 5.484310 5.256249 47 H 4.013244 4.746117 5.673322 5.998702 5.435538 48 H 2.670728 3.206779 3.962164 4.280345 3.887622 31 32 33 34 35 31 C 0.000000 32 H 6.439410 0.000000 33 H 2.994048 4.160184 0.000000 34 H 4.436748 4.953771 4.880466 0.000000 35 H 2.819288 7.126002 4.743075 3.509946 0.000000 36 H 7.838018 8.775830 8.548860 5.263619 5.209432 37 H 9.094876 8.332811 9.212092 5.639320 6.803579 38 H 10.992859 9.053409 10.825992 7.014388 8.929203 39 H 9.440656 7.360907 9.436433 5.011178 8.075679 40 H 7.137025 6.476263 7.538003 2.776202 5.624052 41 H 3.366582 5.174931 4.046645 3.163911 4.519902 42 H 3.386850 7.860410 4.626195 6.928844 6.059034 43 H 2.134961 7.939616 3.984815 6.557968 4.567211 44 H 2.809857 5.157834 2.720568 3.624605 2.575057 45 H 4.109251 4.588650 3.807011 2.528595 3.066305 46 H 4.263247 7.366511 6.151063 2.671101 3.060888 47 H 4.439922 8.572594 6.761838 3.919027 2.516867 48 H 3.085716 7.837864 5.633235 3.762648 2.474323 36 37 38 39 40 36 H 0.000000 37 H 2.338261 0.000000 38 H 4.727926 2.459890 0.000000 39 H 6.287901 4.955362 4.299528 0.000000 40 H 4.742988 4.295673 4.955472 2.474563 0.000000 41 H 8.228343 8.801338 10.084850 7.368841 5.484611 42 H 11.092432 12.211539 13.888555 11.603238 9.530777 43 H 9.706880 11.113081 13.084270 11.548861 9.251642 44 H 5.990067 6.999016 8.950089 8.253349 6.082927 45 H 4.825438 5.436215 7.240009 6.608346 4.563924 46 H 5.823879 6.904144 8.479696 6.379557 4.038266 47 H 5.396266 7.008729 8.906537 7.545452 5.146874 48 H 6.716022 8.127196 9.938997 8.087336 5.699862 41 42 43 44 45 41 H 0.000000 42 H 4.287201 0.000000 43 H 4.950665 2.521030 0.000000 44 H 4.460316 5.965942 4.524020 0.000000 45 H 4.538975 7.172953 6.080328 1.773376 0.000000 46 H 3.519518 6.445624 6.091322 4.761697 4.401851 47 H 4.914019 6.919822 6.017095 4.919076 4.847800 48 H 3.562772 5.182929 4.587407 4.429219 4.751771 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729501 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5804055884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5379548039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000016 0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3653 3593. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3645 3489. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000615 -0.000000024 0.000000794 2 9 -0.000000115 0.000001053 0.000001130 3 9 -0.000000455 0.000000797 0.000000283 4 8 -0.000000296 0.000000195 0.000001158 5 7 -0.000000584 -0.000001535 0.000000274 6 7 0.000000745 -0.000000426 0.000000392 7 7 0.000000613 -0.000000513 0.000000894 8 7 0.000000457 -0.000000924 -0.000000340 9 7 -0.000000190 -0.000002101 -0.000001115 10 6 0.000000778 -0.000000016 0.000000426 11 6 0.000000791 0.000000612 0.000000777 12 6 0.000001546 0.000000582 -0.000000388 13 6 0.000000150 -0.000000226 0.000001516 14 6 -0.000000542 0.000000612 -0.000000318 15 6 -0.000000048 0.000000475 -0.000000343 16 6 0.000000914 0.000000295 0.000000775 17 6 0.000000780 -0.000000273 -0.000000428 18 6 0.000000044 0.000000221 -0.000000048 19 6 0.000001038 -0.000002538 -0.000000181 20 6 -0.000000525 -0.000000295 -0.000000494 21 6 -0.000000146 -0.000000989 -0.000002125 22 6 -0.000000733 -0.000000788 -0.000000351 23 6 -0.000000243 -0.000001404 -0.000000459 24 6 -0.000000397 -0.000001144 -0.000002150 25 6 -0.000001232 -0.000000010 -0.000000608 26 6 -0.000000830 0.000001172 0.000000081 27 6 0.000000447 0.000000558 -0.000000744 28 6 -0.000000163 0.000001250 -0.000000491 29 6 -0.000000298 0.000001117 0.000001060 30 6 0.000000551 0.000001160 -0.000000127 31 6 -0.000000008 0.000001059 0.000000337 32 1 0.000000603 -0.000001002 0.000000444 33 1 0.000000325 0.000000446 0.000000802 34 1 -0.000000243 -0.000000037 -0.000000504 35 1 -0.000000046 0.000000777 0.000000075 36 1 -0.000000060 -0.000000101 -0.000000118 37 1 0.000000335 -0.000000806 -0.000000312 38 1 0.000000301 -0.000001468 -0.000000477 39 1 -0.000000242 -0.000001350 -0.000000860 40 1 -0.000000555 -0.000000579 -0.000000494 41 1 -0.000000164 0.000000314 -0.000000071 42 1 0.000000031 0.000001278 0.000000677 43 1 0.000000154 0.000001327 0.000001110 44 1 -0.000000446 0.000000472 0.000000804 45 1 0.000000347 -0.000000189 0.000000186 46 1 -0.000000649 0.000000710 -0.000000360 47 1 -0.000000710 0.000000909 -0.000000046 48 1 -0.000000413 0.000001344 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002538 RMS 0.000000771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001763 RMS 0.000000361 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= 1.81D-10 DEPred=-6.19D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00032 0.00242 0.00317 0.00413 0.00583 Eigenvalues --- 0.00733 0.00913 0.01015 0.01204 0.01627 Eigenvalues --- 0.01796 0.01830 0.01927 0.01984 0.02082 Eigenvalues --- 0.02112 0.02150 0.02162 0.02176 0.02181 Eigenvalues --- 0.02201 0.02214 0.02220 0.02231 0.02244 Eigenvalues --- 0.02250 0.02273 0.02307 0.02313 0.02503 Eigenvalues --- 0.02657 0.02802 0.03103 0.03889 0.04428 Eigenvalues --- 0.04864 0.05043 0.05198 0.05439 0.05609 Eigenvalues --- 0.05743 0.06134 0.06414 0.06466 0.07059 Eigenvalues --- 0.07834 0.08127 0.08579 0.09297 0.12062 Eigenvalues --- 0.12685 0.14669 0.15358 0.15467 0.15682 Eigenvalues --- 0.15855 0.15977 0.15992 0.15998 0.16007 Eigenvalues --- 0.16011 0.16029 0.16144 0.16792 0.17245 Eigenvalues --- 0.18210 0.19143 0.20920 0.21147 0.21503 Eigenvalues --- 0.22033 0.22506 0.22849 0.23062 0.23522 Eigenvalues --- 0.23914 0.24378 0.24670 0.24692 0.24960 Eigenvalues --- 0.25203 0.25601 0.26005 0.26096 0.26585 Eigenvalues --- 0.28628 0.29239 0.29556 0.30685 0.31252 Eigenvalues --- 0.32084 0.33246 0.33626 0.34416 0.34571 Eigenvalues --- 0.34605 0.34809 0.34874 0.35175 0.35478 Eigenvalues --- 0.35497 0.35535 0.35551 0.35627 0.35728 Eigenvalues --- 0.35762 0.35967 0.36077 0.36534 0.36657 Eigenvalues --- 0.37752 0.38755 0.41250 0.41600 0.42685 Eigenvalues --- 0.43062 0.44350 0.45558 0.45697 0.45948 Eigenvalues --- 0.46477 0.47062 0.47687 0.47743 0.48078 Eigenvalues --- 0.48512 0.50226 0.50978 0.51498 0.52119 Eigenvalues --- 0.52581 0.53864 0.54842 0.55760 0.59556 Eigenvalues --- 0.65531 0.67920 1.27427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-6.61584180D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20103 0.30245 0.32382 0.10542 0.06728 Iteration 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00001 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92898 A19 1.91796 0.00000 -0.00001 0.00000 0.00000 1.91795 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92716 0.00000 -0.00001 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 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Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.048132D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989261 7.925584 6.668356 2 9 0 -2.028230 10.802299 2.837137 3 9 0 2.391100 9.503478 -0.018396 4 8 0 1.075353 8.397869 4.446942 5 7 0 1.119878 11.156116 5.091829 6 7 0 2.129477 10.893439 5.951720 7 7 0 2.733804 12.507412 4.485938 8 7 0 -0.506218 7.357877 6.483811 9 7 0 3.781034 4.284416 11.992042 10 6 0 3.068710 11.728280 5.548443 11 6 0 1.501762 12.113264 4.226167 12 6 0 -0.106923 10.393145 5.136780 13 6 0 -0.065871 9.168162 4.181988 14 6 0 -1.361314 8.310562 4.364274 15 6 0 -1.360240 7.092999 3.428846 16 6 0 -1.492467 7.854042 5.793646 17 6 0 -2.205968 7.239977 8.036178 18 6 0 -0.887108 7.011722 7.763658 19 6 0 2.993953 4.749252 11.278821 20 6 0 0.112630 6.436727 8.682846 21 6 0 -0.104839 6.412645 10.065343 22 6 0 0.834276 5.857793 10.919752 23 6 0 2.016931 5.323359 10.396745 24 6 0 2.249892 5.351634 9.017924 25 6 0 1.301815 5.905292 8.171675 26 6 0 0.050680 9.656700 2.740776 27 6 0 1.176479 9.341454 1.982418 28 6 0 1.295303 9.822029 0.688304 29 6 0 0.326974 10.619178 0.100279 30 6 0 -0.801757 10.940548 0.845814 31 6 0 -0.918483 10.458261 2.137921 32 1 0 4.028389 11.781783 6.042122 33 1 0 0.857906 12.485119 3.442028 34 1 0 0.938958 7.978523 5.313698 35 1 0 -2.220441 8.942253 4.126642 36 1 0 -2.753880 7.027124 8.941818 37 1 0 -1.006054 6.846827 10.484562 38 1 0 0.661444 5.844388 11.989762 39 1 0 3.168332 4.939327 8.615991 40 1 0 1.476614 5.924603 7.102455 41 1 0 1.956732 8.728776 2.413416 42 1 0 0.456135 10.978308 -0.913428 43 1 0 -1.591113 11.560443 0.437681 44 1 0 -0.943943 11.045953 4.885519 45 1 0 -0.221654 10.056383 6.167668 46 1 0 -0.473667 6.482263 3.610635 47 1 0 -2.250287 6.481973 3.596797 48 1 0 -1.354207 7.413445 2.384619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886442 0.000000 3 F 8.726436 5.419547 0.000000 4 O 4.656052 4.243229 4.784643 0.000000 5 N 5.459560 3.888368 5.519204 2.832982 0.000000 6 N 5.960135 5.195716 6.135366 3.098936 1.351925 7 N 7.649155 5.320049 5.424950 4.431740 2.190402 8 N 2.553792 5.242022 7.434833 2.780608 4.359864 9 N 9.350755 12.650796 13.168946 9.009425 10.095293 10 C 7.239731 5.847001 6.033125 4.034651 2.081781 11 C 6.608346 4.013587 5.061444 3.746295 1.345860 12 C 4.091754 3.024432 5.797195 2.419666 1.445402 13 C 4.033886 2.886154 4.877742 1.402122 2.487121 14 C 2.847317 2.997612 5.891643 2.439632 3.844844 15 C 3.720394 3.815133 5.636173 2.944711 5.042363 16 C 1.735117 4.209538 7.182100 2.950094 4.268557 17 C 1.718878 6.304900 9.546341 4.999040 5.921704 18 C 2.540448 6.319909 8.804309 4.095517 5.323782 19 C 8.194163 11.537926 12.271642 7.979223 9.101589 20 C 3.987052 7.603539 9.503052 4.766109 6.015195 21 C 4.706208 8.672685 10.838116 6.074570 6.981138 22 C 6.080259 9.898017 11.634337 6.957540 7.881527 23 C 6.762721 10.174958 11.228916 6.763085 7.935230 24 C 6.292408 9.285160 9.945493 5.617202 7.098109 25 C 4.975427 7.970393 9.011700 4.487522 6.090131 26 C 5.259647 2.375616 3.621336 2.354913 2.986450 27 C 6.427760 3.624193 2.346234 2.640920 3.600644 28 C 7.597040 4.077289 1.342263 4.025416 4.604519 29 C 7.835336 3.615371 2.349359 4.938397 5.082575 30 C 6.912104 2.342801 3.606434 4.791334 4.665597 31 C 5.588150 1.356026 4.063822 3.681328 3.656158 32 H 8.031802 6.921990 6.678418 4.766119 3.123132 33 H 6.782275 3.395226 4.818236 4.214588 2.134648 34 H 4.155575 4.786572 5.732838 0.972481 3.190462 35 H 2.843416 2.271462 6.225964 3.355772 4.121954 36 H 2.455862 7.214266 10.624903 6.061837 6.846677 37 H 4.433988 8.670278 11.353879 6.571974 7.222958 38 H 6.780588 10.751082 12.671878 7.974065 8.718147 39 H 7.115262 9.735186 9.797357 5.807154 7.433999 40 H 4.912881 7.366735 8.021917 3.651000 5.615923 41 H 6.573620 4.512091 2.588928 2.240883 3.710283 42 H 8.869799 4.502198 2.592353 5.981276 6.044443 43 H 7.347676 2.554064 4.505234 5.760738 5.401301 44 H 4.135038 2.330432 6.127815 3.358907 2.077031 45 H 3.528546 3.861676 6.737920 2.719153 2.041213 46 H 4.214386 4.655929 5.523087 2.601618 5.155406 47 H 3.473410 4.392222 6.613742 3.931067 5.953213 48 H 4.613686 3.484740 4.916304 3.335421 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441869 6.403666 0.000000 9 N 9.104522 11.182842 7.626749 0.000000 10 C 1.319753 1.359458 5.723236 9.871093 0.000000 11 C 2.204435 1.319379 5.634061 11.260318 2.086133 12 C 2.432264 3.600479 3.344664 9.971328 3.469394 13 C 3.305765 4.368198 2.961321 9.982314 4.271650 14 C 4.623512 5.865010 2.476133 10.041735 5.719105 15 C 5.743376 6.869826 3.183131 10.375412 6.752342 16 C 4.730898 6.420694 1.301996 8.886628 5.989505 17 C 6.040599 8.046827 2.304972 7.760695 7.359070 18 C 5.239335 7.352350 1.379460 6.863598 6.542292 19 C 8.177797 10.315037 6.484461 1.159420 9.030484 20 C 5.602589 7.831845 2.463178 5.388916 6.823739 21 C 6.480091 8.736924 3.725848 4.831308 7.663535 22 C 7.191426 9.445612 4.870806 3.508376 8.264760 23 C 7.127180 9.330710 5.081003 2.595465 8.101560 24 C 6.334643 8.483998 4.247691 3.511229 7.305434 25 C 5.522212 7.695663 2.868426 4.834147 6.626495 26 C 4.020084 4.286175 4.427756 11.329735 4.613344 27 C 4.367175 4.326218 5.198901 11.513032 4.689777 28 C 5.435744 4.868530 6.550223 12.830375 5.513593 29 C 6.128914 5.347173 7.216631 13.909484 6.199170 30 C 5.887667 5.310908 6.686545 13.767515 6.141315 31 C 4.901480 4.801188 5.354353 12.542150 5.398363 32 H 2.098379 2.150394 6.350487 9.574615 1.080539 33 H 3.232475 2.146914 6.115708 12.202416 3.146020 34 H 3.212653 4.941405 1.960331 8.143962 4.318752 35 H 5.104882 6.114245 3.317386 10.935157 6.144801 36 H 6.909142 8.944445 3.347115 7.715661 8.216958 37 H 6.837637 9.056062 4.064114 5.635127 8.049693 38 H 8.006622 10.246850 5.828343 3.487888 9.050177 39 H 6.605226 8.632616 4.888547 3.493141 7.450480 40 H 5.141960 7.194446 2.523612 5.648773 6.215495 41 H 4.151530 4.379186 4.951121 10.715899 4.479052 42 H 7.066649 6.056326 8.291730 14.913561 7.010263 43 H 6.685231 5.999170 7.442731 14.673234 6.918238 44 H 3.256679 3.977606 4.043271 10.887904 4.123885 45 H 2.505018 4.191717 2.731823 9.124716 3.742348 46 H 5.631652 6.881601 3.003814 9.653030 6.619986 47 H 6.647483 7.870047 3.484801 10.568171 7.721683 48 H 6.080347 6.861186 4.186353 11.334201 6.941886 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336622 1.553671 0.000000 14 C 4.762019 2.550964 1.564251 0.000000 15 C 5.833510 3.921582 2.559086 1.535411 0.000000 16 C 5.437220 2.966184 2.521810 1.506226 2.487760 17 C 7.211960 4.770217 4.811725 3.916947 4.686616 18 C 6.651787 4.352378 4.260637 3.669833 4.361314 19 C 10.305107 8.899080 8.902490 8.914160 9.277621 20 C 7.349472 5.317520 5.267857 4.932934 5.495867 21 C 8.317103 6.335228 6.496788 6.138649 6.788373 22 C 9.185887 7.409320 7.560837 7.335597 7.902867 23 C 9.189354 7.607937 7.598932 7.531708 7.942828 24 C 8.321074 6.784886 6.581407 6.591853 6.877732 25 C 7.358391 5.597852 5.332399 5.232005 5.567011 26 C 3.216633 2.511578 1.526219 2.538022 3.006111 27 C 3.580942 3.564151 2.532108 3.629927 3.685465 28 C 4.220054 4.699080 3.806070 4.780680 4.691491 29 C 4.542617 5.060207 4.349727 5.134362 5.134198 30 C 4.255378 4.381191 3.848758 4.428260 4.667719 31 C 3.599638 3.107415 2.563106 3.124957 3.631339 32 H 3.129124 4.455195 5.201353 6.626722 7.606000 33 H 1.080602 2.859972 3.521805 4.816888 5.830550 34 H 4.312256 2.637340 1.925016 2.510559 3.102117 35 H 4.890809 2.755435 2.167088 1.092520 2.155598 36 H 8.137362 5.728419 5.870725 4.953823 5.686776 37 H 8.555233 6.479474 6.781960 6.302909 7.068888 38 H 10.013908 8.261049 8.516912 8.265690 8.884566 39 H 8.573995 7.250954 6.928455 7.068240 7.214758 40 H 6.824455 5.132186 4.629153 4.609151 4.786261 41 H 3.866241 3.800725 2.722468 3.871715 3.835254 42 H 5.366274 6.104463 5.432530 6.186609 6.103294 43 H 4.921800 5.064281 4.697788 5.102222 5.381304 44 H 2.748704 1.090822 2.189078 2.815716 4.233326 45 H 3.312152 1.090551 2.180855 2.756619 4.192752 46 H 5.999114 4.214097 2.776111 2.167617 1.091814 47 H 6.795985 4.718350 3.511372 2.173253 1.092585 48 H 5.799669 4.243668 2.823009 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736590 6.614954 5.704189 0.000000 20 C 3.596192 2.537574 1.474788 4.229501 0.000000 21 C 4.717047 3.035907 2.503715 3.720472 1.399704 22 C 5.972914 4.412314 3.775664 2.453976 2.420679 23 C 6.317337 5.203707 4.268155 1.436047 2.793456 24 C 5.537442 4.938051 3.764285 2.455228 2.420246 25 C 4.154595 3.755566 2.486372 3.722112 1.399242 26 C 3.866638 6.242939 5.753668 10.278332 6.758717 27 C 4.884784 7.246044 6.565727 10.526853 7.380036 28 C 6.140777 8.539154 7.919683 11.864971 8.761945 29 C 6.585648 8.989621 8.556583 12.904596 9.549832 30 C 5.872362 8.207763 7.956100 12.711695 9.085129 31 C 4.525012 6.841375 6.597616 11.465426 7.750611 32 H 6.780025 7.966898 7.062526 8.828906 7.132756 33 H 5.700985 7.616105 7.188855 11.217026 8.037702 34 H 2.481465 4.224678 3.204922 7.087587 3.796197 35 H 2.119682 4.264086 4.328119 9.794122 5.699112 36 H 3.490837 1.079674 2.207518 6.609680 2.938114 37 H 4.822424 2.754804 2.728490 4.585926 2.160050 38 H 6.860750 5.079423 4.649799 2.673080 3.404079 39 H 6.179340 5.874714 4.633344 2.675294 3.403526 40 H 3.775070 4.020380 2.684436 4.596281 2.149502 41 H 4.907961 7.152625 6.297681 9.772811 6.925312 42 H 7.651335 10.057702 9.634829 13.924532 10.622261 43 H 6.514100 8.762513 8.651961 13.599466 9.855859 44 H 3.363609 5.099491 4.956000 9.799478 6.064734 45 H 2.570051 3.919308 3.501425 8.039257 4.420382 46 H 2.772231 4.812528 4.207002 8.592368 5.106186 47 H 2.698705 4.503848 4.416065 9.461388 5.608326 48 H 3.440161 5.718016 5.414207 10.252378 6.540127 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012325 9.052146 9.014313 7.922923 6.718114 27 C 8.692144 9.598381 9.362282 8.158996 7.080241 28 C 10.075374 10.982269 10.724393 9.501486 8.446402 29 C 10.825150 11.831700 11.701233 10.534183 9.397790 30 C 10.295014 11.401544 11.433201 10.360111 9.134935 31 C 8.937172 10.067622 10.158348 9.135134 7.878162 32 H 7.880198 8.311876 8.044871 7.305153 6.819263 33 H 9.037153 9.991915 10.049986 9.160505 8.115463 34 H 5.110736 5.994689 5.835177 4.726562 3.549364 35 H 6.792854 8.061732 8.388438 7.536648 6.163741 36 H 2.942331 4.260801 5.270698 5.277385 4.277883 37 H 1.084641 2.134102 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155579 3.405554 3.871895 39 H 3.871038 3.405688 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256302 9.047662 8.679517 7.423648 6.446589 42 H 11.903503 12.899101 12.741057 11.554600 10.439816 43 H 11.018199 12.176885 12.292361 11.266020 10.008218 44 H 7.000158 8.154203 8.478706 7.726747 6.501434 45 H 5.336885 6.428487 6.730369 6.030519 4.854745 46 H 6.465612 7.451434 7.321026 6.159128 4.928317 47 H 6.815413 7.970559 8.111154 7.135678 5.820610 48 H 7.845766 8.947514 8.940201 7.825684 6.543623 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721585 2.393541 1.384112 32 H 5.589010 5.528995 6.322480 7.096310 7.144200 33 H 3.023793 3.480601 3.855692 3.864054 3.446811 34 H 3.197693 3.607134 4.991970 5.875995 5.636103 35 H 2.754822 4.036846 4.995661 5.051039 4.095080 36 H 7.296104 8.320882 9.608739 10.028325 9.201681 37 H 8.305317 9.125407 10.493557 11.128384 10.474051 38 H 10.022499 10.613277 11.997765 12.816797 12.340963 39 H 8.154233 8.206734 9.497223 10.623152 10.590180 40 H 5.914903 6.162769 7.507605 8.508300 8.336440 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742119 3.978631 4.912110 4.969495 4.043580 45 H 3.460852 4.470147 5.690299 6.118082 5.425900 46 H 3.332963 3.680902 4.777375 5.484313 5.256252 47 H 4.013242 4.746111 5.673316 5.998697 5.435535 48 H 2.670721 3.206767 3.962154 4.280338 3.887618 31 32 33 34 35 31 C 0.000000 32 H 6.439413 0.000000 33 H 2.994063 4.160184 0.000000 34 H 4.436749 4.953783 4.880484 0.000000 35 H 2.819288 7.125999 4.743081 3.509940 0.000000 36 H 7.838009 8.775773 8.548824 5.263598 5.209433 37 H 9.094864 8.332748 9.212056 5.639294 6.803580 38 H 10.992850 9.053364 10.825972 7.014369 8.929204 39 H 9.440661 7.360959 9.436469 5.011184 8.075676 40 H 7.137026 6.476297 7.538030 2.776205 5.624045 41 H 3.366583 5.174951 4.046675 3.163918 4.519899 42 H 3.386850 7.860423 4.626219 6.928847 6.059033 43 H 2.134960 7.939619 3.984824 6.557968 4.567210 44 H 2.809862 5.157835 2.720575 3.624607 2.575052 45 H 4.109250 4.588642 3.807010 2.528593 3.066304 46 H 4.263250 7.366515 6.151081 2.671090 3.060887 47 H 4.439919 8.572594 6.761848 3.919017 2.516864 48 H 3.085712 7.837860 5.633244 3.762635 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338261 0.000000 38 H 4.727924 2.459890 0.000000 39 H 6.287897 4.955361 4.299529 0.000000 40 H 4.742983 4.295670 4.955472 2.474565 0.000000 41 H 8.228336 8.801320 10.084833 7.368842 5.484613 42 H 11.092426 12.211524 13.888542 11.603238 9.530776 43 H 9.706871 11.113069 13.084261 11.548864 9.251640 44 H 5.990026 6.998986 8.950073 8.253370 6.082937 45 H 4.825400 5.436185 7.239996 6.608370 4.563939 46 H 5.823895 6.904145 8.479689 6.379529 4.038240 47 H 5.396299 7.008748 8.906546 7.545429 5.146853 48 H 6.716039 8.127198 9.938992 8.087312 5.699840 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460327 5.965952 4.524024 0.000000 45 H 4.538977 7.172954 6.080326 1.773374 0.000000 46 H 3.519516 6.445626 6.091324 4.761696 4.401847 47 H 4.914013 6.919817 6.017091 4.919070 4.847797 48 H 3.562758 5.182924 4.587405 4.429213 4.751764 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729500 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5808020004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5383512297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000010 0.000007 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3644 3433. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3664 3575. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000115 0.000000336 -0.000000170 2 9 0.000000185 0.000001073 0.000000818 3 9 -0.000000565 0.000000982 0.000000220 4 8 -0.000000314 0.000000123 -0.000000156 5 7 0.000000257 -0.000000080 0.000000878 6 7 0.000000210 -0.000000190 -0.000000222 7 7 0.000000396 -0.000000514 0.000000652 8 7 0.000000177 0.000000440 0.000000041 9 7 -0.000000154 -0.000001946 -0.000001181 10 6 0.000001004 -0.000000476 0.000000703 11 6 0.000000766 0.000000216 0.000000662 12 6 0.000000419 0.000000384 0.000000541 13 6 -0.000000084 0.000000141 0.000000160 14 6 -0.000000475 0.000000497 0.000000058 15 6 -0.000000188 0.000000739 -0.000000193 16 6 -0.000000281 0.000000426 -0.000000332 17 6 -0.000000025 -0.000000221 0.000000035 18 6 -0.000000152 -0.000000499 -0.000000341 19 6 -0.000000473 -0.000001686 -0.000001374 20 6 0.000000063 -0.000000873 -0.000000438 21 6 0.000000108 -0.000001008 -0.000000173 22 6 0.000000304 -0.000001553 -0.000000748 23 6 -0.000000171 -0.000001295 -0.000000913 24 6 -0.000000070 -0.000001132 -0.000000376 25 6 -0.000000292 -0.000000810 -0.000000547 26 6 -0.000000051 0.000000583 0.000000340 27 6 -0.000000327 0.000000696 0.000000383 28 6 0.000000283 0.000000739 -0.000000125 29 6 -0.000000162 0.000001118 0.000000560 30 6 -0.000000081 0.000001259 0.000000715 31 6 0.000000274 0.000000900 0.000000569 32 1 0.000000670 -0.000000815 0.000000369 33 1 0.000000419 0.000000265 0.000000811 34 1 -0.000000021 -0.000000108 -0.000000153 35 1 -0.000000069 0.000000743 0.000000338 36 1 0.000000034 -0.000000300 -0.000000140 37 1 0.000000047 -0.000000902 -0.000000325 38 1 0.000000101 -0.000001573 -0.000000698 39 1 -0.000000414 -0.000001075 -0.000000985 40 1 -0.000000297 -0.000000500 -0.000000755 41 1 -0.000000220 0.000000376 -0.000000111 42 1 -0.000000103 0.000001412 0.000000482 43 1 0.000000128 0.000001471 0.000000798 44 1 0.000000429 0.000000482 0.000000535 45 1 0.000000245 -0.000000245 0.000000383 46 1 -0.000000574 0.000000545 -0.000000411 47 1 -0.000000580 0.000000839 -0.000000156 48 1 -0.000000496 0.000001019 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001181 RMS 0.000000207 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -7.59D-11 DEPred=-1.05D-10 R= 7.25D-01 Trust test= 7.25D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00010 0.00212 0.00278 0.00403 0.00651 Eigenvalues --- 0.00807 0.01003 0.01210 0.01385 0.01617 Eigenvalues --- 0.01699 0.01834 0.01926 0.01980 0.02109 Eigenvalues --- 0.02125 0.02149 0.02166 0.02179 0.02194 Eigenvalues --- 0.02205 0.02214 0.02221 0.02245 0.02256 Eigenvalues --- 0.02265 0.02271 0.02299 0.02352 0.02536 Eigenvalues --- 0.02816 0.02952 0.03240 0.03808 0.04366 Eigenvalues --- 0.04956 0.05190 0.05427 0.05451 0.05621 Eigenvalues --- 0.05825 0.06186 0.06336 0.06690 0.07138 Eigenvalues --- 0.08128 0.08347 0.08692 0.09343 0.12141 Eigenvalues --- 0.12530 0.14366 0.14812 0.15394 0.15657 Eigenvalues --- 0.15876 0.15979 0.15990 0.15996 0.16004 Eigenvalues --- 0.16010 0.16030 0.16084 0.16484 0.17334 Eigenvalues --- 0.18362 0.18850 0.20118 0.21292 0.21746 Eigenvalues --- 0.22023 0.22299 0.22853 0.23108 0.23679 Eigenvalues --- 0.23951 0.24237 0.24602 0.24967 0.25011 Eigenvalues --- 0.25571 0.25724 0.25911 0.26367 0.26735 Eigenvalues --- 0.28708 0.29805 0.30039 0.30539 0.31816 Eigenvalues --- 0.32780 0.33114 0.34112 0.34444 0.34589 Eigenvalues --- 0.34613 0.34851 0.35063 0.35231 0.35460 Eigenvalues --- 0.35494 0.35545 0.35558 0.35647 0.35751 Eigenvalues --- 0.35840 0.35983 0.36079 0.36739 0.37261 Eigenvalues --- 0.37988 0.38531 0.40727 0.41590 0.42940 Eigenvalues --- 0.43111 0.44606 0.45643 0.45893 0.46040 Eigenvalues --- 0.46308 0.47260 0.47706 0.47813 0.48124 Eigenvalues --- 0.48575 0.50032 0.50391 0.51801 0.52434 Eigenvalues --- 0.52638 0.53977 0.54992 0.56239 0.59680 Eigenvalues --- 0.65439 0.67396 1.26987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-2.53064370D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.30234 0.17654 0.33801 0.05196 0.13116 Iteration 1 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 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0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92898 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91616 A22 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.263124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989265 7.925549 6.668344 2 9 0 -2.028232 10.802303 2.837145 3 9 0 2.391098 9.503501 -0.018396 4 8 0 1.075351 8.397858 4.446929 5 7 0 1.119887 11.156109 5.091824 6 7 0 2.129502 10.893410 5.951689 7 7 0 2.733811 12.507401 4.485921 8 7 0 -0.506210 7.357885 6.483816 9 7 0 3.781025 4.284436 11.992070 10 6 0 3.068734 11.728248 5.548406 11 6 0 1.501761 12.113267 4.226169 12 6 0 -0.106915 10.393139 5.136781 13 6 0 -0.065872 9.168159 4.181985 14 6 0 -1.361316 8.310561 4.364273 15 6 0 -1.360248 7.093002 3.428841 16 6 0 -1.492462 7.854036 5.793645 17 6 0 -2.205972 7.239946 8.036168 18 6 0 -0.887106 7.011715 7.763658 19 6 0 2.993947 4.749269 11.278843 20 6 0 0.112631 6.436728 8.682851 21 6 0 -0.104849 6.412639 10.065346 22 6 0 0.834264 5.857792 10.919761 23 6 0 2.016927 5.323371 10.396761 24 6 0 2.249900 5.351654 9.017943 25 6 0 1.301825 5.905306 8.171688 26 6 0 0.050676 9.656703 2.740776 27 6 0 1.176477 9.341462 1.982416 28 6 0 1.295300 9.822045 0.688305 29 6 0 0.326969 10.619194 0.100284 30 6 0 -0.801762 10.940560 0.845821 31 6 0 -0.918487 10.458266 2.137925 32 1 0 4.028424 11.781736 6.042065 33 1 0 0.857890 12.485141 3.442051 34 1 0 0.938963 7.978522 5.313690 35 1 0 -2.220443 8.942254 4.126648 36 1 0 -2.753888 7.027077 8.941801 37 1 0 -1.006072 6.846810 10.484558 38 1 0 0.661422 5.844380 11.989769 39 1 0 3.168348 4.939357 8.616016 40 1 0 1.476633 5.924623 7.102469 41 1 0 1.956731 8.728783 2.413411 42 1 0 0.456129 10.978329 -0.913422 43 1 0 -1.591118 11.560456 0.437690 44 1 0 -0.943935 11.045951 4.885524 45 1 0 -0.221643 10.056375 6.167668 46 1 0 -0.473674 6.482264 3.610622 47 1 0 -2.250295 6.481978 3.596793 48 1 0 -1.354221 7.413455 2.384615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886449 0.000000 3 F 8.726439 5.419547 0.000000 4 O 4.656057 4.243228 4.784638 0.000000 5 N 5.459584 3.888368 5.519189 2.832988 0.000000 6 N 5.960165 5.195714 6.135324 3.098922 1.351925 7 N 7.649179 5.320045 5.424918 4.431744 2.190402 8 N 2.553792 5.242020 7.434839 2.780609 4.359855 9 N 9.350754 12.650799 13.168972 9.009444 10.095293 10 C 7.239760 5.846997 6.033073 4.034641 2.081782 11 C 6.608368 4.013585 5.061436 3.746308 1.345860 12 C 4.091775 3.024434 5.797187 2.419668 1.445402 13 C 4.033892 2.886153 4.877741 1.402122 2.487122 14 C 2.847314 2.997612 5.891647 2.439631 3.844846 15 C 3.720378 3.815131 5.636182 2.944706 5.042363 16 C 1.735117 4.209539 7.182102 2.950093 4.268560 17 C 1.718878 6.304904 9.546347 4.999048 5.921725 18 C 2.540448 6.319909 8.804316 4.095525 5.323788 19 C 8.194162 11.537928 12.271665 7.979240 9.101588 20 C 3.987052 7.603540 9.503063 4.766120 6.015197 21 C 4.706206 8.672684 10.838129 6.074585 6.981147 22 C 6.080258 9.898017 11.634354 6.957558 7.881535 23 C 6.762720 10.174960 11.228935 6.763102 7.935230 24 C 6.292408 9.285163 9.945511 5.617214 7.098101 25 C 4.975427 7.970395 9.011714 4.487531 6.090122 26 C 5.259651 2.375615 3.621337 2.354911 2.986446 27 C 6.427763 3.624194 2.346234 2.640916 3.600634 28 C 7.597043 4.077290 1.342263 4.025412 4.604507 29 C 7.835339 3.615371 2.349359 4.938393 5.082565 30 C 6.912108 2.342801 3.606434 4.791332 4.665591 31 C 5.588155 1.356025 4.063823 3.681327 3.656156 32 H 8.031834 6.921985 6.678351 4.766102 3.123132 33 H 6.782289 3.395225 4.818257 4.214611 2.134648 34 H 4.155583 4.786571 5.732835 0.972481 3.190457 35 H 2.843412 2.271464 6.225970 3.355772 4.121956 36 H 2.455863 7.214273 10.624909 6.061847 6.846704 37 H 4.433985 8.670275 11.353890 6.571989 7.222973 38 H 6.780586 10.751082 12.671897 7.974085 8.718159 39 H 7.115263 9.735190 9.797377 5.807164 7.433985 40 H 4.912882 7.366738 8.021929 3.651002 5.615906 41 H 6.573623 4.512091 2.588928 2.240878 3.710271 42 H 8.869802 4.502198 2.592353 5.981272 6.044432 43 H 7.347681 2.554066 4.505233 5.760736 5.401297 44 H 4.135061 2.330434 6.127808 3.358909 2.077030 45 H 3.528573 3.861678 6.737914 2.719157 2.041215 46 H 4.214372 4.655927 5.523094 2.601613 5.155407 47 H 3.473385 4.392219 6.613753 3.931062 5.953213 48 H 4.613670 3.484734 4.916317 3.335417 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441855 6.403658 0.000000 9 N 9.104519 11.182848 7.626752 0.000000 10 C 1.319753 1.359458 5.723224 9.871095 0.000000 11 C 2.204435 1.319379 5.634055 11.260323 2.086134 12 C 2.432264 3.600479 3.344653 9.971325 3.469394 13 C 3.305754 4.368197 2.961319 9.982324 4.271641 14 C 4.623506 5.865009 2.476137 10.041745 5.719099 15 C 5.743363 6.869822 3.183146 10.375434 6.752329 16 C 4.730898 6.420696 1.301996 8.886630 5.989505 17 C 6.040628 8.046851 2.304972 7.760692 7.359099 18 C 5.239343 7.352358 1.379460 6.863598 6.542301 19 C 8.177794 10.315042 6.484464 1.159420 9.030485 20 C 5.602591 7.831851 2.463179 5.388915 6.823744 21 C 6.480109 8.736940 3.725848 4.831308 7.663556 22 C 7.191441 9.445628 4.870807 3.508376 8.264779 23 C 7.127178 9.330715 5.081005 2.595465 8.101561 24 C 6.334624 8.483992 4.247695 3.511229 7.305418 25 C 5.522194 7.695656 2.868430 4.834147 6.626480 26 C 4.020065 4.286167 4.427757 11.329748 4.613324 27 C 4.367142 4.326198 5.198905 11.513051 4.689740 28 C 5.435709 4.868505 6.550227 12.830396 5.513552 29 C 6.128887 5.347151 7.216633 13.909502 6.199137 30 C 5.887650 5.310894 6.686546 13.767527 6.141294 31 C 4.901468 4.801179 5.354353 12.542160 5.398348 32 H 2.098379 2.150394 6.350473 9.574616 1.080539 33 H 3.232474 2.146914 6.115706 12.202423 3.146021 34 H 3.212631 4.941400 1.960335 8.143976 4.318734 35 H 5.104881 6.114245 3.317387 10.935161 6.144799 36 H 6.909182 8.944477 3.347115 7.715653 8.216998 37 H 6.837667 9.056085 4.064111 5.635127 8.049725 38 H 8.006646 10.246873 5.828343 3.487887 9.050206 39 H 6.605194 8.632601 4.888551 3.493141 7.450450 40 H 5.141923 7.194428 2.523616 5.648773 6.215462 41 H 4.151490 4.379167 4.951124 10.715922 4.479010 42 H 7.066621 6.056302 8.291733 14.913580 7.010228 43 H 6.685219 5.999158 7.442732 14.673244 6.918222 44 H 3.256684 3.977604 4.043262 10.887898 4.123888 45 H 2.505027 4.191720 2.731808 9.124708 3.742356 46 H 5.631637 6.881598 3.003833 9.653061 6.619971 47 H 6.647473 7.870044 3.484816 10.568192 7.721672 48 H 6.080331 6.861179 4.186366 11.334227 6.941869 11 12 13 14 15 11 C 0.000000 12 C 2.525054 0.000000 13 C 3.336628 1.553672 0.000000 14 C 4.762023 2.550965 1.564250 0.000000 15 C 5.833515 3.921582 2.559084 1.535410 0.000000 16 C 5.437224 2.966185 2.521810 1.506226 2.487760 17 C 7.211979 4.770232 4.811731 3.916946 4.686609 18 C 6.651793 4.352380 4.260640 3.669835 4.361319 19 C 10.305111 8.899076 8.902498 8.914168 9.277642 20 C 7.349476 5.317519 5.267862 4.932938 5.495880 21 C 8.317113 6.335230 6.496795 6.138652 6.788382 22 C 9.185897 7.409322 7.560846 7.335602 7.902880 23 C 9.189358 7.607933 7.598940 7.531715 7.942847 24 C 8.321071 6.784878 6.581413 6.591862 6.877756 25 C 7.358388 5.597843 5.332404 5.232014 5.567033 26 C 3.216636 2.511576 1.526218 2.538023 3.006111 27 C 3.580941 3.564146 2.532107 3.629930 3.685470 28 C 4.220048 4.699074 3.806069 4.780684 4.691497 29 C 4.542611 5.060203 4.349725 5.134364 5.134201 30 C 4.255375 4.381190 3.848757 4.428262 4.667719 31 C 3.599638 3.107415 2.563106 3.124958 3.631338 32 H 3.129124 4.455196 5.201340 6.626714 7.605981 33 H 1.080602 2.859971 3.521819 4.816896 5.830564 34 H 4.312257 2.637335 1.925016 2.510563 3.102124 35 H 4.890811 2.755438 2.167089 1.092521 2.155598 36 H 8.137387 5.728439 5.870733 4.953821 5.686766 37 H 8.555246 6.479479 6.781966 6.302908 7.068890 38 H 10.013921 8.261053 8.516922 8.265694 8.884577 39 H 8.573987 7.250942 6.928461 7.068252 7.214787 40 H 6.824445 5.132172 4.629154 4.609161 4.786288 41 H 3.866241 3.800718 2.722467 3.871719 3.835261 42 H 5.366267 6.104459 5.432529 6.186611 6.103297 43 H 4.921796 5.064281 4.697788 5.102223 5.381303 44 H 2.748698 1.090823 2.189078 2.815718 4.233326 45 H 3.312152 1.090551 2.180855 2.756620 4.192753 46 H 5.999120 4.214098 2.776111 2.167618 1.091814 47 H 6.795989 4.718350 3.511371 2.173252 1.092585 48 H 5.799672 4.243667 2.823007 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614951 5.704188 0.000000 20 C 3.596193 2.537573 1.474788 4.229501 0.000000 21 C 4.717047 3.035905 2.503715 3.720472 1.399704 22 C 5.972915 4.412311 3.775664 2.453975 2.420679 23 C 6.317338 5.203704 4.268155 1.436047 2.793456 24 C 5.537445 4.938049 3.764285 2.455228 2.420246 25 C 4.154597 3.755565 2.486372 3.722112 1.399242 26 C 3.866638 6.242944 5.753671 10.278343 6.758723 27 C 4.884786 7.246050 6.565733 10.526870 7.380046 28 C 6.140779 8.539159 7.919689 11.864989 8.761955 29 C 6.585649 8.989625 8.556587 12.904611 9.549839 30 C 5.872364 8.207767 7.956103 12.711705 9.085134 31 C 4.525013 6.841379 6.597618 11.465434 7.750615 32 H 6.780024 7.966931 7.062536 8.828907 7.132762 33 H 5.700990 7.616117 7.188859 11.217031 8.037705 34 H 2.481468 4.224689 3.204932 7.087601 3.796209 35 H 2.119682 4.264083 4.328118 9.794125 5.699112 36 H 3.490837 1.079674 2.207517 6.609673 2.938111 37 H 4.822422 2.754802 2.728488 4.585926 2.160049 38 H 6.860751 5.079421 4.649799 2.673079 3.404079 39 H 6.179343 5.874712 4.633345 2.675294 3.403526 40 H 3.775074 4.020378 2.684436 4.596281 2.149502 41 H 4.907962 7.152630 6.297687 9.772832 6.925323 42 H 7.651337 10.057706 9.634833 13.924548 10.622268 43 H 6.514102 8.762518 8.651964 13.599474 9.855863 44 H 3.363612 5.099507 4.956001 9.799472 6.064731 45 H 2.570053 3.919327 3.501425 8.039248 4.420377 46 H 2.772233 4.812525 4.207012 8.592397 5.106206 47 H 2.698705 4.503834 4.416069 9.461408 5.608338 48 H 3.440161 5.718009 5.414212 10.252402 6.540139 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012332 9.052156 9.014323 7.922932 6.718121 27 C 8.692155 9.598395 9.362297 8.159010 7.080251 28 C 10.075385 10.982283 10.724408 9.501501 8.446414 29 C 10.825157 11.831710 11.701245 10.534195 9.397800 30 C 10.295018 11.401552 11.433209 10.360120 9.134943 31 C 8.937176 10.067628 10.158355 9.135141 7.878167 32 H 7.880225 8.311901 8.044873 7.305132 6.819242 33 H 9.037156 9.991920 10.049991 9.160508 8.115465 34 H 5.110751 5.994705 5.835190 4.726572 3.549372 35 H 6.792851 8.061732 8.388440 7.536653 6.163746 36 H 2.942328 4.260796 5.270692 5.277380 4.277879 37 H 1.084641 2.134103 3.386311 3.871410 3.400322 38 H 2.147905 1.083961 2.155578 3.405554 3.871895 39 H 3.871038 3.405688 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256315 9.047680 8.679535 7.423664 6.446602 42 H 11.903511 12.899112 12.741070 11.554613 10.439826 43 H 11.018202 12.176891 12.292368 11.266028 10.008225 44 H 7.000157 8.154201 8.478700 7.726738 6.501425 45 H 5.336886 6.428485 6.730360 6.030505 4.854732 46 H 6.465628 7.451455 7.321053 6.159161 4.928347 47 H 6.815418 7.970569 8.111172 7.135703 5.820633 48 H 7.845775 8.947528 8.940222 7.825710 6.543646 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588985 5.528949 6.322428 7.096269 7.144174 33 H 3.023813 3.480625 3.855714 3.864070 3.446823 34 H 3.197691 3.607132 4.991968 5.875992 5.636102 35 H 2.754825 4.036851 4.995667 5.051044 4.095084 36 H 7.296110 8.320888 9.608744 10.028330 9.201687 37 H 8.305322 9.125416 10.493566 11.128388 10.474053 38 H 10.022509 10.613292 11.997780 12.816808 12.340970 39 H 8.154243 8.206749 9.497239 10.623167 10.590191 40 H 5.914908 6.162777 7.507615 8.508309 8.336447 41 H 2.145052 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742117 3.978625 4.912104 4.969491 4.043578 45 H 3.460850 4.470142 5.690295 6.118079 5.425899 46 H 3.332962 3.680905 4.777378 5.484313 5.256250 47 H 4.013242 4.746118 5.673324 5.998702 5.435536 48 H 2.670720 3.206775 3.962163 4.280342 3.887617 31 32 33 34 35 31 C 0.000000 32 H 6.439395 0.000000 33 H 2.994075 4.160185 0.000000 34 H 4.436748 4.953759 4.880494 0.000000 35 H 2.819291 7.125996 4.743085 3.509942 0.000000 36 H 7.838015 8.775819 8.548839 5.263610 5.209430 37 H 9.094865 8.332790 9.212059 5.639310 6.803573 38 H 10.992856 9.053402 10.825978 7.014387 8.929202 39 H 9.440669 7.360917 9.436471 5.011191 8.075684 40 H 7.137031 6.476254 7.538030 2.776206 5.624053 41 H 3.366583 5.174897 4.046699 3.163915 4.519904 42 H 3.386850 7.860378 4.626233 6.928845 6.059038 43 H 2.134960 7.939599 3.984830 6.557968 4.567214 44 H 2.809861 5.157840 2.720562 3.624603 2.575055 45 H 4.109250 4.588651 3.807005 2.528589 3.066305 46 H 4.263248 7.366492 6.151098 2.671100 3.060888 47 H 4.439919 8.572578 6.761859 3.919024 2.516862 48 H 3.085708 7.837836 5.633259 3.762642 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338259 0.000000 38 H 4.727920 2.459891 0.000000 39 H 6.287892 4.955361 4.299529 0.000000 40 H 4.742979 4.295669 4.955472 2.474565 0.000000 41 H 8.228341 8.801332 10.084852 7.368858 5.484622 42 H 11.092431 12.211528 13.888553 11.603254 9.530786 43 H 9.706877 11.113069 13.084265 11.548874 9.251648 44 H 5.990047 6.998987 8.950073 8.253358 6.082926 45 H 4.825424 5.436191 7.239998 6.608352 4.563920 46 H 5.823888 6.904154 8.479708 6.379566 4.038275 47 H 5.396281 7.008745 8.906552 7.545460 5.146883 48 H 6.716029 8.127200 9.939004 8.087345 5.699868 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460321 5.965947 4.524024 0.000000 45 H 4.538971 7.172950 6.080327 1.773375 0.000000 46 H 3.519521 6.445627 6.091322 4.761697 4.401849 47 H 4.914020 6.919823 6.017091 4.919071 4.847798 48 H 3.562768 5.182928 4.587402 4.429211 4.751763 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327632 0.0729500 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5806484247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5381976577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000024 -0.000007 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3277 3017. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3660 3511. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000085 0.000000394 0.000000048 2 9 -0.000000033 0.000000996 0.000000821 3 9 -0.000000582 0.000000915 0.000000158 4 8 -0.000000429 0.000000338 0.000000513 5 7 0.000000265 -0.000000871 0.000000786 6 7 0.000000254 -0.000000433 0.000000107 7 7 0.000000511 -0.000000669 0.000000693 8 7 -0.000000040 -0.000000366 -0.000000493 9 7 -0.000000202 -0.000001902 -0.000001317 10 6 0.000000676 0.000000144 0.000000581 11 6 0.000000641 0.000000326 0.000000566 12 6 0.000000440 0.000000575 0.000000417 13 6 0.000000272 0.000000058 0.000000100 14 6 0.000000237 0.000000841 0.000000257 15 6 -0.000000668 0.000000563 -0.000000279 16 6 -0.000000740 0.000000376 0.000000154 17 6 0.000000011 0.000000027 0.000000113 18 6 0.000000080 -0.000000311 -0.000000442 19 6 -0.000000232 -0.000001962 -0.000001039 20 6 -0.000000042 -0.000000694 -0.000000583 21 6 0.000000176 -0.000001076 -0.000000134 22 6 -0.000000210 -0.000001067 -0.000000828 23 6 0.000000132 -0.000001437 -0.000000830 24 6 -0.000000513 -0.000001073 -0.000000807 25 6 -0.000000098 -0.000000844 -0.000000682 26 6 0.000000093 0.000000704 -0.000000067 27 6 -0.000000389 0.000000624 0.000000365 28 6 0.000000114 0.000000835 -0.000000044 29 6 -0.000000021 0.000001149 0.000000406 30 6 -0.000000124 0.000001184 0.000000872 31 6 0.000000485 0.000001033 0.000000343 32 1 0.000000587 -0.000000748 0.000000470 33 1 0.000000618 0.000000209 0.000000701 34 1 0.000000062 -0.000000146 -0.000000227 35 1 -0.000000093 0.000000793 0.000000344 36 1 -0.000000028 -0.000000165 -0.000000099 37 1 0.000000144 -0.000000831 -0.000000220 38 1 0.000000129 -0.000001482 -0.000000591 39 1 -0.000000321 -0.000001249 -0.000001044 40 1 -0.000000324 -0.000000602 -0.000000652 41 1 -0.000000288 0.000000472 -0.000000128 42 1 -0.000000096 0.000001384 0.000000488 43 1 0.000000042 0.000001483 0.000000822 44 1 0.000000424 0.000000305 0.000000627 45 1 0.000000351 -0.000000140 0.000000447 46 1 -0.000000470 0.000000574 -0.000000362 47 1 -0.000000446 0.000000860 -0.000000252 48 1 -0.000000439 0.000000903 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001136 RMS 0.000000190 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= 8.09D-11 DEPred=-5.26D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00065 0.00226 0.00387 0.00487 Eigenvalues --- 0.00670 0.00839 0.01013 0.01094 0.01624 Eigenvalues --- 0.01675 0.01829 0.01923 0.02058 0.02090 Eigenvalues --- 0.02118 0.02143 0.02164 0.02178 0.02180 Eigenvalues --- 0.02193 0.02214 0.02218 0.02220 0.02245 Eigenvalues --- 0.02263 0.02272 0.02300 0.02317 0.02442 Eigenvalues --- 0.02557 0.02732 0.03127 0.04005 0.04432 Eigenvalues --- 0.04783 0.05239 0.05327 0.05446 0.05588 Eigenvalues --- 0.05650 0.05837 0.06174 0.06673 0.07356 Eigenvalues --- 0.08086 0.08288 0.08931 0.09060 0.11979 Eigenvalues --- 0.12924 0.13511 0.14133 0.15255 0.15686 Eigenvalues --- 0.15877 0.15954 0.15992 0.16000 0.16005 Eigenvalues --- 0.16010 0.16024 0.16126 0.16272 0.16802 Eigenvalues --- 0.17948 0.18375 0.19175 0.20581 0.21379 Eigenvalues --- 0.22002 0.22148 0.22788 0.23098 0.23557 Eigenvalues --- 0.23924 0.24312 0.24604 0.24943 0.25050 Eigenvalues --- 0.25348 0.25620 0.25927 0.26594 0.27114 Eigenvalues --- 0.28831 0.29494 0.29828 0.30577 0.31356 Eigenvalues --- 0.32857 0.33122 0.34010 0.34220 0.34462 Eigenvalues --- 0.34652 0.34692 0.34877 0.35103 0.35451 Eigenvalues --- 0.35486 0.35513 0.35565 0.35591 0.35633 Eigenvalues --- 0.35790 0.36000 0.36092 0.36420 0.36612 Eigenvalues --- 0.38989 0.39668 0.40952 0.42051 0.42926 Eigenvalues --- 0.43559 0.45369 0.45618 0.45839 0.46073 Eigenvalues --- 0.46481 0.47079 0.47596 0.47938 0.48205 Eigenvalues --- 0.48334 0.50275 0.51143 0.51982 0.52700 Eigenvalues --- 0.53344 0.53966 0.54829 0.56599 0.59617 Eigenvalues --- 0.65817 0.66784 1.26576 Eigenvalue 1 is 1.44D-05 Eigenvector: D75 D73 D76 D74 D15 1 0.34576 0.34022 0.33295 0.32740 -0.20125 D7 D6 D18 D16 D50 1 0.16637 0.16115 -0.15632 -0.15626 0.14757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-2.43796345D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13753 0.38027 0.23621 0.32625 -0.08026 Iteration 1 RMS(Cart)= 0.00004833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 -0.00001 -0.00001 2.53650 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00001 0.00001 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 -0.00001 -0.00001 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 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0.00000 0.00001 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-6.032383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989280 7.925552 6.668333 2 9 0 -2.028213 10.802347 2.837188 3 9 0 2.391080 9.503513 -0.018396 4 8 0 1.075331 8.397829 4.446925 5 7 0 1.119886 11.156061 5.091841 6 7 0 2.129487 10.893356 5.951717 7 7 0 2.733838 12.507325 4.485948 8 7 0 -0.506243 7.357831 6.483784 9 7 0 3.781070 4.284572 11.992076 10 6 0 3.068739 11.728178 5.548445 11 6 0 1.501785 12.113209 4.226183 12 6 0 -0.106927 10.393108 5.136791 13 6 0 -0.065887 9.168133 4.181983 14 6 0 -1.361333 8.310533 4.364251 15 6 0 -1.360245 7.092982 3.428808 16 6 0 -1.492493 7.853996 5.793617 17 6 0 -2.205986 7.239953 8.036160 18 6 0 -0.887128 7.011690 7.763637 19 6 0 2.993987 4.749380 11.278838 20 6 0 0.112619 6.436722 8.682834 21 6 0 -0.104848 6.412657 10.065333 22 6 0 0.834283 5.857847 10.919750 23 6 0 2.016950 5.323435 10.396751 24 6 0 2.249908 5.351687 9.017933 25 6 0 1.301817 5.905306 8.171673 26 6 0 0.050665 9.656695 2.740781 27 6 0 1.176456 9.341447 1.982412 28 6 0 1.295290 9.822059 0.688312 29 6 0 0.326976 10.619248 0.100315 30 6 0 -0.801747 10.940621 0.845861 31 6 0 -0.918481 10.458295 2.137952 32 1 0 4.028425 11.781652 6.042114 33 1 0 0.857930 12.485080 3.442050 34 1 0 0.938933 7.978470 5.313673 35 1 0 -2.220459 8.942223 4.126617 36 1 0 -2.753898 7.027118 8.941803 37 1 0 -1.006071 6.846827 10.484546 38 1 0 0.661454 5.844459 11.989760 39 1 0 3.168358 4.939399 8.616007 40 1 0 1.476616 5.924602 7.102453 41 1 0 1.956698 8.728744 2.413393 42 1 0 0.456146 10.978410 -0.913381 43 1 0 -1.591087 11.560550 0.437748 44 1 0 -0.943941 11.045928 4.885538 45 1 0 -0.221659 10.056334 6.167674 46 1 0 -0.473664 6.482255 3.610589 47 1 0 -2.250284 6.481944 3.596751 48 1 0 -1.354215 7.413445 2.384586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886438 0.000000 3 F 8.726430 5.419546 0.000000 4 O 4.656046 4.243223 4.784645 0.000000 5 N 5.459556 3.888329 5.519183 2.832975 0.000000 6 N 5.960132 5.195676 6.135336 3.098919 1.351923 7 N 7.649151 5.320008 5.424895 4.431717 2.190402 8 N 2.553789 5.242017 7.434835 2.780606 4.359856 9 N 9.350755 12.650736 13.168935 9.009396 10.095172 10 C 7.239731 5.846965 6.033081 4.034631 2.081786 11 C 6.608345 4.013546 5.061404 3.746283 1.345861 12 C 4.091750 3.024400 5.797187 2.419667 1.445401 13 C 4.033878 2.886149 4.877740 1.402120 2.487118 14 C 2.847317 2.997631 5.891639 2.439629 3.844850 15 C 3.720410 3.815178 5.636162 2.944693 5.042354 16 C 1.735114 4.209542 7.182099 2.950094 4.268565 17 C 1.718879 6.304884 9.546339 4.999033 5.921684 18 C 2.540448 6.319894 8.804310 4.095510 5.323758 19 C 8.194163 11.537866 12.271625 7.979189 9.101469 20 C 3.987055 7.603514 9.503052 4.766098 6.015146 21 C 4.706210 8.672647 10.838111 6.074557 6.981080 22 C 6.080262 9.897968 11.634326 6.957519 7.881444 23 C 6.762725 10.174911 11.228906 6.763060 7.935132 24 C 6.292415 9.285129 9.945493 5.617181 7.098021 25 C 4.975433 7.970373 9.011705 4.487507 6.090065 26 C 5.259638 2.375615 3.621335 2.354912 2.986439 27 C 6.427750 3.624193 2.346233 2.640921 3.600635 28 C 7.597035 4.077292 1.342260 4.025418 4.604498 29 C 7.835331 3.615372 2.349357 4.938395 5.082540 30 C 6.912100 2.342802 3.606434 4.791333 4.665558 31 C 5.588143 1.356026 4.063821 3.681326 3.656129 32 H 8.031801 6.921954 6.678368 4.766093 3.123136 33 H 6.782272 3.395183 4.818192 4.214576 2.134648 34 H 4.155570 4.786566 5.732840 0.972481 3.190461 35 H 2.843418 2.271486 6.225952 3.355771 4.121971 36 H 2.455861 7.214243 10.624900 6.061830 6.846647 37 H 4.433987 8.670236 11.353872 6.571964 7.222912 38 H 6.780589 10.751025 12.671862 7.974043 8.718059 39 H 7.115269 9.735156 9.797358 5.807129 7.433900 40 H 4.912890 7.366730 8.021929 3.650988 5.615869 41 H 6.573609 4.512089 2.588930 2.240884 3.710284 42 H 8.869796 4.502199 2.592352 5.981276 6.044403 43 H 7.347676 2.554068 4.505233 5.760736 5.401256 44 H 4.135035 2.330389 6.127803 3.358908 2.077034 45 H 3.528543 3.861647 6.737914 2.719154 2.041215 46 H 4.214407 4.655960 5.523069 2.601589 5.155382 47 H 3.473433 4.392281 6.613731 3.931047 5.953210 48 H 4.613695 3.484793 4.916294 3.335408 5.239998 6 7 8 9 10 6 N 0.000000 7 N 2.262435 0.000000 8 N 4.441858 6.403651 0.000000 9 N 9.104377 11.182679 7.626746 0.000000 10 C 1.319754 1.359458 5.723223 9.870920 0.000000 11 C 2.204432 1.319379 5.634053 11.260186 2.086138 12 C 2.432262 3.600479 3.344660 9.971242 3.469398 13 C 3.305755 4.368186 2.961316 9.982274 4.271642 14 C 4.623511 5.865006 2.476133 10.041732 5.719104 15 C 5.743356 6.869801 3.183133 10.375444 6.752318 16 C 4.730904 6.420696 1.301998 8.886627 5.989510 17 C 6.040578 8.046805 2.304971 7.760695 7.359050 18 C 5.239308 7.352321 1.379460 6.863595 6.542264 19 C 8.177654 10.314879 6.484456 1.159420 9.030316 20 C 5.602531 7.831785 2.463180 5.388911 6.823676 21 C 6.480028 8.736856 3.725852 4.831298 7.663465 22 C 7.191332 9.445510 4.870806 3.508366 8.264653 23 C 7.127062 9.330583 5.081002 2.595461 8.101424 24 C 6.334530 8.483880 4.247693 3.511228 7.305304 25 C 5.522127 7.695577 2.868428 4.834144 6.626401 26 C 4.020067 4.286154 4.427753 11.329699 4.613327 27 C 4.367158 4.326189 5.198899 11.513008 4.689755 28 C 5.435715 4.868481 6.550225 12.830353 5.513556 29 C 6.128873 5.347111 7.216631 13.909452 6.199121 30 C 5.887625 5.310852 6.686545 13.767473 6.141270 31 C 4.901448 4.801150 5.354351 12.542105 5.398332 32 H 2.098381 2.150397 6.350471 9.574416 1.080539 33 H 3.232471 2.146916 6.115700 12.202295 3.146025 34 H 3.212644 4.941390 1.960327 8.143935 4.318739 35 H 5.104894 6.114256 3.317389 10.935150 6.144816 36 H 6.909115 8.944415 3.347116 7.715668 8.216931 37 H 6.837592 9.056010 4.064118 5.635115 8.049644 38 H 8.006525 10.246743 5.828343 3.487873 9.050067 39 H 6.605097 8.632479 4.888546 3.493144 7.450328 40 H 5.141882 7.194369 2.523614 5.648772 6.215408 41 H 4.151522 4.379167 4.951117 10.715883 4.479039 42 H 7.066602 6.056254 8.291732 14.913530 7.010206 43 H 6.685183 5.999106 7.442733 14.673187 6.918186 44 H 3.256682 3.977613 4.043269 10.887816 4.123895 45 H 2.505021 4.191720 2.731818 9.124622 3.742355 46 H 5.631614 6.881553 3.003821 9.653076 6.619940 47 H 6.647467 7.870029 3.484797 10.568214 7.721663 48 H 6.080328 6.861160 4.186355 11.334234 6.941862 11 12 13 14 15 11 C 0.000000 12 C 2.525055 0.000000 13 C 3.336618 1.553675 0.000000 14 C 4.762022 2.550976 1.564252 0.000000 15 C 5.833498 3.921587 2.559079 1.535410 0.000000 16 C 5.437228 2.966194 2.521810 1.506225 2.487760 17 C 7.211942 4.770197 4.811713 3.916949 4.686637 18 C 6.651765 4.352358 4.260625 3.669834 4.361328 19 C 10.304979 8.898993 8.902446 8.914153 9.277649 20 C 7.349423 5.317482 5.267839 4.932936 5.495889 21 C 8.317045 6.335182 6.496767 6.138650 6.788397 22 C 9.185801 7.409257 7.560807 7.335595 7.902893 23 C 9.189251 7.607866 7.598898 7.531707 7.942856 24 C 8.320981 6.784826 6.581381 6.591857 6.877763 25 C 7.358325 5.597807 5.332380 5.232012 5.567038 26 C 3.216617 2.511574 1.526218 2.538021 3.006106 27 C 3.580923 3.564150 2.532107 3.629920 3.685446 28 C 4.220017 4.699072 3.806069 4.780680 4.691487 29 C 4.542563 5.060188 4.349723 5.134365 5.134212 30 C 4.255326 4.381167 3.848755 4.428270 4.667747 31 C 3.599602 3.107395 2.563103 3.124966 3.631363 32 H 3.129128 4.455198 5.201341 6.626718 7.605968 33 H 1.080602 2.859971 3.521799 4.816890 5.830539 34 H 4.312251 2.637345 1.925015 2.510556 3.102099 35 H 4.890825 2.755457 2.167091 1.092520 2.155597 36 H 8.137336 5.728391 5.870710 4.953824 5.686802 37 H 8.555187 6.479433 6.781940 6.302908 7.068908 38 H 10.013816 8.260981 8.516878 8.265686 8.884592 39 H 8.573889 7.250889 6.928427 7.068244 7.214790 40 H 6.824399 5.132152 4.629142 4.609161 4.786288 41 H 3.866233 3.800730 2.722466 3.871703 3.835218 42 H 5.366213 6.104441 5.432527 6.186614 6.103313 43 H 4.921740 5.064253 4.697786 5.102238 5.381347 44 H 2.748711 1.090823 2.189082 2.815731 4.233338 45 H 3.312156 1.090551 2.180856 2.756631 4.192758 46 H 5.999082 4.214091 2.776097 2.167617 1.091814 47 H 6.795980 4.718359 3.511367 2.173252 1.092585 48 H 5.799655 4.243673 2.823005 2.173452 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432102 0.000000 18 C 2.226415 1.365928 0.000000 19 C 7.736588 6.614955 5.704186 0.000000 20 C 3.596196 2.537577 1.474790 4.229496 0.000000 21 C 4.717052 3.035909 2.503719 3.720465 1.399705 22 C 5.972917 4.412317 3.775666 2.453969 2.420679 23 C 6.317339 5.203712 4.268157 1.436042 2.793456 24 C 5.537448 4.938058 3.764288 2.455223 2.420247 25 C 4.154601 3.755573 2.486374 3.722106 1.399242 26 C 3.866636 6.242929 5.753659 10.278293 6.758703 27 C 4.884781 7.246037 6.565722 10.526824 7.380029 28 C 6.140778 8.539150 7.919681 11.864944 8.761941 29 C 6.585649 8.989614 8.556577 12.904560 9.549822 30 C 5.872365 8.207754 7.956093 12.711651 9.085115 31 C 4.525014 6.841363 6.597606 11.465379 7.750594 32 H 6.780027 7.966877 7.062495 8.828714 7.132687 33 H 5.700990 7.616086 7.188833 11.216908 8.037657 34 H 2.481465 4.224672 3.204915 7.087556 3.796186 35 H 2.119685 4.264090 4.328123 9.794113 5.699115 36 H 3.490838 1.079674 2.207520 6.609690 2.938121 37 H 4.822428 2.754803 2.728493 4.585919 2.160051 38 H 6.860752 5.079426 4.649801 2.673073 3.404079 39 H 6.179344 5.874721 4.633346 2.675291 3.403525 40 H 3.775079 4.020387 2.684438 4.596276 2.149502 41 H 4.907954 7.152618 6.297676 9.772789 6.925307 42 H 7.651338 10.057697 9.634826 13.924498 10.622254 43 H 6.514107 8.762507 8.651955 13.599418 9.855845 44 H 3.363621 5.099473 4.955982 9.799392 6.064698 45 H 2.570065 3.919285 3.501400 8.039162 4.420335 46 H 2.772236 4.812559 4.207025 8.592409 5.106218 47 H 2.698702 4.503875 4.416080 9.461427 5.608350 48 H 3.440160 5.718033 5.414219 10.252405 6.540147 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407959 1.399223 0.000000 24 C 2.787038 2.424273 1.398645 0.000000 25 C 2.412895 2.787968 2.408519 1.386191 0.000000 26 C 8.012305 9.052118 9.014283 7.922903 6.718102 27 C 8.692132 9.598362 9.362262 8.158985 7.080235 28 C 10.075364 10.982251 10.724375 9.501479 8.446402 29 C 10.825131 11.831672 11.701207 10.534171 9.397786 30 C 10.294989 11.401509 11.433168 10.360093 9.134928 31 C 8.937145 10.067585 10.158312 9.135112 7.878149 32 H 7.880124 8.311759 8.044717 7.305003 6.819154 33 H 9.037098 9.991834 10.049893 9.160423 8.115405 34 H 5.110726 5.994671 5.835153 4.726540 3.549346 35 H 6.792854 8.061729 8.388435 7.536651 6.163747 36 H 2.942337 4.260811 5.270711 5.277399 4.277895 37 H 1.084641 2.134101 3.386309 3.871408 3.400322 38 H 2.147903 1.083961 2.155577 3.405550 3.871893 39 H 3.871036 3.405684 2.155059 1.084010 2.148112 40 H 3.393801 3.871538 3.392015 2.143659 1.083586 41 H 8.256295 9.047649 8.679502 7.423639 6.446585 42 H 11.903486 12.899074 12.741033 11.554591 10.439815 43 H 11.018172 12.176847 12.292326 11.266001 10.008210 44 H 7.000111 8.154139 8.478636 7.726690 6.501393 45 H 5.336832 6.428415 6.730289 6.030449 4.854691 46 H 6.465647 7.451472 7.321066 6.159171 4.928355 47 H 6.815442 7.970593 8.111191 7.135714 5.820639 48 H 7.845787 8.947537 8.940228 7.825716 6.543651 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406048 1.385571 0.000000 29 C 2.823989 2.428308 1.385237 0.000000 30 C 2.442497 2.786107 2.381925 1.390372 0.000000 31 C 1.394708 2.379139 2.721587 2.393540 1.384111 32 H 5.588990 5.528969 6.322438 7.096258 7.144154 33 H 3.023775 3.480578 3.855650 3.863992 3.446749 34 H 3.197692 3.607135 4.991972 5.875994 5.636103 35 H 2.754817 4.036834 4.995653 5.051034 4.095082 36 H 7.296090 8.320873 9.608733 10.028315 9.201667 37 H 8.305296 9.125395 10.493545 11.128361 10.474022 38 H 10.022466 10.613254 11.997741 12.816762 12.340920 39 H 8.154212 8.206722 9.497216 10.623142 10.590164 40 H 5.914900 6.162771 7.507614 8.508308 8.336446 41 H 2.145050 1.081632 2.146790 3.402989 3.867632 42 H 3.906948 3.403544 2.146329 1.083172 2.163020 43 H 3.409395 3.869070 3.378802 2.163071 1.083478 44 H 2.742114 3.978627 4.912099 4.969471 4.043550 45 H 3.460848 4.470146 5.690293 6.118065 5.425879 46 H 3.332950 3.680874 4.777363 5.484319 5.256271 47 H 4.013240 4.746093 5.673314 5.998718 5.435574 48 H 2.670718 3.206748 3.962152 4.280358 3.887656 31 32 33 34 35 31 C 0.000000 32 H 6.439381 0.000000 33 H 2.994021 4.160190 0.000000 34 H 4.436747 4.953764 4.880478 0.000000 35 H 2.819292 7.126011 4.743094 3.509940 0.000000 36 H 7.837992 8.775745 8.548797 5.263591 5.209434 37 H 9.094834 8.332698 9.212010 5.639289 6.803579 38 H 10.992807 9.053245 10.825885 7.014352 8.929199 39 H 9.440639 7.360779 9.436377 5.011157 8.075678 40 H 7.137025 6.476194 7.537983 2.776186 5.624056 41 H 3.366582 5.174931 4.046664 3.163919 4.519884 42 H 3.386849 7.860361 4.626150 6.928847 6.059030 43 H 2.134961 7.939566 3.984754 6.557968 4.567220 44 H 2.809838 5.157846 2.720579 3.624612 2.575080 45 H 4.109233 4.588649 3.807012 2.528598 3.066327 46 H 4.263263 7.366459 6.151052 2.671064 3.060886 47 H 4.439951 8.572566 6.761846 3.918994 2.516867 48 H 3.085742 7.837828 5.633231 3.762623 2.474311 36 37 38 39 40 36 H 0.000000 37 H 2.338260 0.000000 38 H 4.727933 2.459889 0.000000 39 H 6.287912 4.955359 4.299525 0.000000 40 H 4.742995 4.295671 4.955470 2.474563 0.000000 41 H 8.228328 8.801313 10.084818 7.368831 5.484612 42 H 11.092418 12.211502 13.888507 11.603231 9.530788 43 H 9.706858 11.113036 13.084212 11.548847 9.251648 44 H 5.989997 6.998943 8.950002 8.253309 6.082909 45 H 4.825368 5.436140 7.239921 6.608296 4.563897 46 H 5.823932 6.904176 8.479727 6.379571 4.038276 47 H 5.396334 7.008774 8.906582 7.545466 5.146878 48 H 6.716060 8.127214 9.939014 8.087347 5.699870 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950665 2.521031 0.000000 44 H 4.460330 5.965924 4.523988 0.000000 45 H 4.538982 7.172934 6.080300 1.773376 0.000000 46 H 3.519467 6.445638 6.091357 4.761697 4.401844 47 H 4.913974 6.919845 6.017149 4.919090 4.847807 48 H 3.562722 5.182949 4.587458 4.429223 4.751769 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327634 0.0729508 0.0654672 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5855221041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5430711848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000014 -0.000005 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3093 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3666 3517. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000072 0.000000723 2 9 -0.000000023 0.000000350 0.000000196 3 9 0.000000999 0.000000255 -0.000000900 4 8 0.000000861 -0.000000428 0.000000034 5 7 0.000001362 0.000001422 0.000000113 6 7 0.000001305 -0.000002145 0.000003155 7 7 0.000001054 0.000001177 -0.000000163 8 7 -0.000000058 0.000000475 -0.000000550 9 7 0.000000140 -0.000001412 -0.000001554 10 6 -0.000002449 -0.000001003 -0.000001401 11 6 0.000001052 -0.000000684 0.000001337 12 6 0.000000232 -0.000001756 0.000000079 13 6 -0.000001350 0.000001587 0.000000802 14 6 0.000000327 0.000000001 -0.000000281 15 6 -0.000000877 0.000000456 -0.000000285 16 6 0.000001815 0.000001077 0.000001275 17 6 0.000000078 0.000000132 -0.000000945 18 6 0.000000067 -0.000000230 0.000000174 19 6 0.000001149 -0.000004302 0.000001234 20 6 -0.000000325 -0.000000755 -0.000000497 21 6 -0.000000551 -0.000000070 -0.000001951 22 6 -0.000000640 -0.000001061 0.000000074 23 6 -0.000000699 -0.000000428 -0.000000853 24 6 -0.000000141 -0.000000613 -0.000002993 25 6 -0.000000844 -0.000000823 -0.000001172 26 6 -0.000000245 0.000001092 0.000000469 27 6 0.000000728 0.000000316 -0.000000629 28 6 -0.000002282 0.000001747 0.000001735 29 6 0.000000262 0.000001203 -0.000000111 30 6 0.000000355 0.000000996 0.000000423 31 6 -0.000000117 0.000001537 0.000000975 32 1 0.000000317 -0.000000668 0.000000381 33 1 0.000000787 0.000000778 0.000000896 34 1 -0.000000114 0.000000138 -0.000000146 35 1 -0.000000285 0.000001176 0.000000695 36 1 0.000000100 -0.000000478 0.000000096 37 1 -0.000000002 -0.000001021 -0.000000278 38 1 0.000000005 -0.000001570 -0.000000317 39 1 -0.000000044 -0.000001443 -0.000001123 40 1 -0.000000339 -0.000000534 -0.000000416 41 1 -0.000000199 0.000000353 -0.000000102 42 1 -0.000000259 0.000001274 0.000000747 43 1 0.000000032 0.000001342 0.000000845 44 1 0.000000986 0.000000420 0.000000758 45 1 0.000000395 0.000000020 0.000000458 46 1 -0.000000545 0.000000433 -0.000000415 47 1 -0.000000547 0.000000827 -0.000000398 48 1 -0.000000489 0.000000768 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004302 RMS 0.000001002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003090 RMS 0.000000543 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= 2.73D-12 DEPred=-6.03D-11 R=-4.52D-02 Trust test=-4.52D-02 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00129 0.00236 0.00371 0.00395 Eigenvalues --- 0.00638 0.00773 0.00912 0.01320 0.01536 Eigenvalues --- 0.01716 0.01832 0.01849 0.01937 0.02057 Eigenvalues --- 0.02089 0.02108 0.02143 0.02169 0.02177 Eigenvalues --- 0.02200 0.02209 0.02221 0.02242 0.02244 Eigenvalues --- 0.02261 0.02275 0.02295 0.02317 0.02526 Eigenvalues --- 0.02545 0.02826 0.03146 0.03715 0.04367 Eigenvalues --- 0.04767 0.05071 0.05202 0.05372 0.05567 Eigenvalues --- 0.05626 0.05964 0.06093 0.06589 0.07391 Eigenvalues --- 0.07903 0.07977 0.08463 0.09125 0.11810 Eigenvalues --- 0.12502 0.14073 0.14983 0.15120 0.15413 Eigenvalues --- 0.15709 0.15898 0.15989 0.15995 0.16001 Eigenvalues --- 0.16010 0.16030 0.16124 0.16157 0.17133 Eigenvalues --- 0.18354 0.18845 0.20071 0.20775 0.21451 Eigenvalues --- 0.21712 0.22119 0.22294 0.22929 0.23149 Eigenvalues --- 0.23839 0.24325 0.24583 0.24668 0.24949 Eigenvalues --- 0.25132 0.25528 0.25774 0.26178 0.26741 Eigenvalues --- 0.28282 0.29044 0.29899 0.30429 0.31649 Eigenvalues --- 0.32416 0.32995 0.33698 0.34385 0.34509 Eigenvalues --- 0.34693 0.34751 0.34966 0.35248 0.35473 Eigenvalues --- 0.35503 0.35550 0.35558 0.35582 0.35712 Eigenvalues --- 0.35895 0.36009 0.36138 0.36786 0.37095 Eigenvalues --- 0.37633 0.39204 0.40930 0.42001 0.42892 Eigenvalues --- 0.43453 0.45005 0.45528 0.45920 0.46066 Eigenvalues --- 0.46374 0.46930 0.47594 0.47909 0.48164 Eigenvalues --- 0.48760 0.49947 0.50511 0.51581 0.52472 Eigenvalues --- 0.52854 0.53602 0.54627 0.57093 0.59638 Eigenvalues --- 0.65033 0.68017 1.26200 Eigenvalue 1 is 4.10D-05 Eigenvector: D75 D73 D76 D74 D15 1 0.38677 0.38657 0.36493 0.36473 -0.22899 D16 D63 D65 D14 D67 1 -0.17630 -0.15747 -0.15686 -0.14875 -0.14781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.61955766D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03962 0.18079 0.33424 0.19949 0.24587 Iteration 1 RMS(Cart)= 0.00004740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00001 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53650 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 -0.00001 0.00000 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00001 0.00000 0.00001 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00001 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 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-2.85055 D69 -0.01445 0.00000 0.00000 0.00000 0.00000 -0.01445 D70 3.13938 0.00000 0.00002 0.00000 0.00002 3.13940 D71 3.10244 0.00000 -0.00001 0.00000 0.00000 3.10243 D72 -0.02692 0.00000 0.00001 0.00000 0.00002 -0.02691 D73 2.83037 0.00000 0.00000 0.00001 0.00000 2.83037 D74 -0.31027 0.00000 -0.00001 0.00001 -0.00001 -0.31028 D75 -0.32402 0.00000 -0.00002 0.00001 -0.00002 -0.32403 D76 2.81853 0.00000 -0.00003 0.00001 -0.00003 2.81850 D77 3.12990 0.00000 -0.00001 0.00000 -0.00001 3.12989 D78 -0.03198 0.00000 -0.00001 0.00000 -0.00001 -0.03199 D79 -0.01264 0.00000 0.00000 0.00000 -0.00001 -0.01264 D80 3.10866 0.00000 0.00000 0.00000 0.00000 3.10866 D81 -3.13350 0.00000 0.00001 0.00000 0.00001 -3.13349 D82 0.00277 0.00000 0.00001 0.00000 0.00001 0.00278 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13877 0.00000 0.00001 0.00000 0.00001 3.13878 D87 -3.11427 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00000 0.00000 0.00001 3.13984 D90 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13980 0.00000 -0.00001 0.00000 -0.00001 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00287 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10715 0.00000 -0.00001 0.00000 -0.00001 -3.10716 D102 0.02516 0.00000 -0.00001 0.00000 -0.00001 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00001 3.13317 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10527 0.00000 0.00002 0.00000 0.00001 3.10529 D107 -3.13266 0.00000 -0.00001 0.00000 -0.00001 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14047 0.00000 0.00001 0.00000 0.00001 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13150 0.00000 -0.00001 0.00000 -0.00001 -3.13151 D113 -3.14110 0.00000 -0.00001 0.00000 -0.00001 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00001 0.00000 0.00001 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00001 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13225 0.00000 0.00001 0.00000 0.00001 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00868 0.00000 0.00001 0.00000 0.00001 -0.00867 D124 -3.13969 0.00000 -0.00001 0.00000 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.700981D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989267 7.925563 6.668352 2 9 0 -2.028232 10.802305 2.837139 3 9 0 2.391100 9.503481 -0.018392 4 8 0 1.075345 8.397865 4.446941 5 7 0 1.119882 11.156107 5.091831 6 7 0 2.129475 10.893424 5.951727 7 7 0 2.733827 12.507381 4.485938 8 7 0 -0.506218 7.357883 6.483811 9 7 0 3.781047 4.284448 11.992048 10 6 0 3.068719 11.728252 5.548450 11 6 0 1.501781 12.113246 4.226164 12 6 0 -0.106925 10.393146 5.136778 13 6 0 -0.065878 9.168162 4.181988 14 6 0 -1.361323 8.310565 4.364274 15 6 0 -1.360255 7.093006 3.428841 16 6 0 -1.492470 7.854040 5.793645 17 6 0 -2.205971 7.239957 8.036172 18 6 0 -0.887108 7.011717 7.763655 19 6 0 2.993961 4.749274 11.278825 20 6 0 0.112632 6.436729 8.682844 21 6 0 -0.104846 6.412633 10.065340 22 6 0 0.834271 5.857787 10.919751 23 6 0 2.016937 5.323374 10.396747 24 6 0 2.249907 5.351663 9.017927 25 6 0 1.301827 5.905314 8.171677 26 6 0 0.050675 9.656700 2.740777 27 6 0 1.176475 9.341453 1.982420 28 6 0 1.295302 9.822032 0.688306 29 6 0 0.326974 10.619182 0.100282 30 6 0 -0.801757 10.940554 0.845816 31 6 0 -0.918485 10.458264 2.137921 32 1 0 4.028397 11.781746 6.042132 33 1 0 0.857932 12.485103 3.442020 34 1 0 0.938949 7.978523 5.313698 35 1 0 -2.220449 8.942259 4.126648 36 1 0 -2.753884 7.027096 8.941809 37 1 0 -1.006069 6.846800 10.484556 38 1 0 0.661433 5.844371 11.989759 39 1 0 3.168355 4.939372 8.615998 40 1 0 1.476632 5.924636 7.102458 41 1 0 1.956726 8.728773 2.413418 42 1 0 0.456137 10.978314 -0.913425 43 1 0 -1.591111 11.560451 0.437682 44 1 0 -0.943940 11.045961 4.885513 45 1 0 -0.221664 10.056386 6.167665 46 1 0 -0.473680 6.482270 3.610622 47 1 0 -2.250301 6.481980 3.596795 48 1 0 -1.354229 7.413458 2.384615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886454 0.000000 3 F 8.726438 5.419547 0.000000 4 O 4.656050 4.243228 4.784641 0.000000 5 N 5.459574 3.888372 5.519198 2.832978 0.000000 6 N 5.960140 5.195718 6.135366 3.098933 1.351925 7 N 7.649169 5.320058 5.424930 4.431727 2.190402 8 N 2.553792 5.242022 7.434829 2.780601 4.359853 9 N 9.350755 12.650793 13.168938 9.009421 10.095271 10 C 7.239739 5.847007 6.033117 4.034642 2.081782 11 C 6.608365 4.013596 5.061424 3.746284 1.345860 12 C 4.091770 3.024429 5.797190 2.419666 1.445402 13 C 4.033889 2.886153 4.877742 1.402122 2.487120 14 C 2.847315 2.997612 5.891645 2.439632 3.844844 15 C 3.720384 3.815129 5.636175 2.944712 5.042361 16 C 1.735117 4.209541 7.182098 2.950090 4.268557 17 C 1.718878 6.304908 9.546340 4.999037 5.921712 18 C 2.540448 6.319912 8.804305 4.095512 5.323779 19 C 8.194163 11.537924 12.271636 7.979220 9.101570 20 C 3.987052 7.603541 9.503047 4.766104 6.015186 21 C 4.706206 8.672689 10.838115 6.074570 6.981139 22 C 6.080258 9.898020 11.634335 6.957541 7.881523 23 C 6.762721 10.174957 11.228909 6.763082 7.935213 24 C 6.292409 9.285156 9.945481 5.617194 7.098082 25 C 4.975428 7.970390 9.011689 4.487512 6.090106 26 C 5.259651 2.375615 3.621336 2.354912 2.986450 27 C 6.427761 3.624193 2.346234 2.640919 3.600640 28 C 7.597043 4.077290 1.342263 4.025415 4.604515 29 C 7.835342 3.615372 2.349359 4.938395 5.082573 30 C 6.912112 2.342801 3.606434 4.791333 4.665598 31 C 5.588158 1.356026 4.063822 3.681328 3.656161 32 H 8.031806 6.921996 6.678412 4.766110 3.123132 33 H 6.782298 3.395236 4.818207 4.214575 2.134648 34 H 4.155572 4.786571 5.732837 0.972481 3.190455 35 H 2.843415 2.271465 6.225970 3.355772 4.121956 36 H 2.455862 7.214276 10.624902 6.061835 6.846687 37 H 4.433985 8.670285 11.353882 6.571977 7.222969 38 H 6.780586 10.751087 12.671879 7.974068 8.718150 39 H 7.115264 9.735179 9.797342 5.807142 7.433962 40 H 4.912883 7.366728 8.021901 3.650982 5.615887 41 H 6.573619 4.512091 2.588928 2.240882 3.710277 42 H 8.869805 4.502199 2.592353 5.981275 6.044441 43 H 7.347686 2.554065 4.505234 5.760737 5.401303 44 H 4.135065 2.330428 6.127806 3.358908 2.077032 45 H 3.528558 3.861670 6.737918 2.719157 2.041214 46 H 4.214378 4.655923 5.523081 2.601617 5.155403 47 H 3.473394 4.392221 6.613746 3.931066 5.953212 48 H 4.613675 3.484730 4.916312 3.335427 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441851 6.403648 0.000000 9 N 9.104490 11.182799 7.626750 0.000000 10 C 1.319753 1.359458 5.723215 9.871048 0.000000 11 C 2.204434 1.319379 5.634049 11.260288 2.086134 12 C 2.432263 3.600479 3.344661 9.971321 3.469394 13 C 3.305764 4.368193 2.961317 9.982311 4.271647 14 C 4.623509 5.865008 2.476135 10.041739 5.719102 15 C 5.743374 6.869819 3.183140 10.375428 6.752337 16 C 4.730891 6.420690 1.301997 8.886629 5.989498 17 C 6.040598 8.046833 2.304972 7.760694 7.359070 18 C 5.239323 7.352341 1.379460 6.863598 6.542278 19 C 8.177768 10.314999 6.484463 1.159420 9.030444 20 C 5.602570 7.831826 2.463179 5.388916 6.823716 21 C 6.480084 8.736918 3.725849 4.831308 7.663525 22 C 7.191415 9.445599 4.870807 3.508376 8.264743 23 C 7.127154 9.330677 5.081004 2.595465 8.101523 24 C 6.334604 8.483950 4.247692 3.511230 7.305383 25 C 5.522176 7.695621 2.868427 4.834147 6.626449 26 C 4.020087 4.286172 4.427753 11.329731 4.613344 27 C 4.367176 4.326205 5.198897 11.513026 4.689772 28 C 5.435745 4.868517 6.550219 12.830368 5.513590 29 C 6.128917 5.347168 7.216628 13.909478 6.199172 30 C 5.887671 5.310912 6.686543 13.767510 6.141320 31 C 4.901483 4.801192 5.354352 12.542146 5.398367 32 H 2.098379 2.150394 6.350463 9.574559 1.080539 33 H 3.232474 2.146914 6.115699 12.202390 3.146021 34 H 3.212644 4.941389 1.960323 8.143959 4.318737 35 H 5.104880 6.114248 3.317387 10.935158 6.144801 36 H 6.909144 8.944455 3.347115 7.715659 8.216961 37 H 6.837642 9.056071 4.064114 5.635127 8.049697 38 H 8.006617 10.246846 5.828344 3.487887 9.050168 39 H 6.605176 8.632553 4.888548 3.493141 7.450414 40 H 5.141911 7.194390 2.523612 5.648773 6.215436 41 H 4.151529 4.379167 4.951114 10.715892 4.479043 42 H 7.066652 6.056322 8.291727 14.913554 7.010265 43 H 6.685235 5.999178 7.442731 14.673230 6.918245 44 H 3.256679 3.977609 4.043275 10.887902 4.123886 45 H 2.505018 4.191719 2.731819 9.124714 3.742350 46 H 5.631649 6.881587 3.003826 9.653053 6.619977 47 H 6.647479 7.870042 3.484809 10.568187 7.721677 48 H 6.080349 6.861181 4.186360 11.334219 6.941884 11 12 13 14 15 11 C 0.000000 12 C 2.525054 0.000000 13 C 3.336619 1.553672 0.000000 14 C 4.762019 2.550965 1.564250 0.000000 15 C 5.833505 3.921583 2.559085 1.535411 0.000000 16 C 5.437221 2.966188 2.521809 1.506226 2.487760 17 C 7.211971 4.770229 4.811726 3.916947 4.686612 18 C 6.651784 4.352382 4.260635 3.669834 4.361317 19 C 10.305082 8.899075 8.902488 8.914164 9.277636 20 C 7.349462 5.317521 5.267856 4.932936 5.495875 21 C 8.317104 6.335236 6.496791 6.138651 6.788378 22 C 9.185882 7.409325 7.560839 7.335600 7.902875 23 C 9.189332 7.607933 7.598930 7.531711 7.942841 24 C 8.321039 6.784875 6.581401 6.591857 6.877749 25 C 7.358361 5.597842 5.332393 5.232009 5.567026 26 C 3.216629 2.511576 1.526219 2.538023 3.006108 27 C 3.580928 3.564148 2.532108 3.629928 3.685465 28 C 4.220040 4.699076 3.806070 4.780682 4.691492 29 C 4.542609 5.060203 4.349726 5.134363 5.134196 30 C 4.255379 4.381188 3.848757 4.428262 4.667715 31 C 3.599641 3.107413 2.563106 3.124958 3.631335 32 H 3.129124 4.455195 5.201350 6.626717 7.605994 33 H 1.080602 2.859971 3.521799 4.816888 5.830543 34 H 4.312243 2.637340 1.925016 2.510560 3.102123 35 H 4.890814 2.755435 2.167089 1.092521 2.155598 36 H 8.137378 5.728433 5.870727 4.953822 5.686771 37 H 8.555246 6.479488 6.781965 6.302910 7.068888 38 H 10.013910 8.261058 8.516916 8.265693 8.884573 39 H 8.573947 7.250937 6.928446 7.068245 7.214779 40 H 6.824412 5.132167 4.629141 4.609154 4.786280 41 H 3.866223 3.800722 2.722468 3.871716 3.835255 42 H 5.366266 6.104459 5.432530 6.186610 6.103292 43 H 4.921805 5.064278 4.697788 5.102223 5.381300 44 H 2.748707 1.090823 2.189079 2.815721 4.233327 45 H 3.312154 1.090551 2.180854 2.756617 4.192752 46 H 5.999103 4.214098 2.776109 2.167617 1.091814 47 H 6.795983 4.718350 3.511371 2.173253 1.092585 48 H 5.799664 4.243667 2.823010 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614953 5.704189 0.000000 20 C 3.596192 2.537574 1.474788 4.229501 0.000000 21 C 4.717048 3.035904 2.503715 3.720472 1.399704 22 C 5.972915 4.412311 3.775664 2.453976 2.420679 23 C 6.317338 5.203706 4.268155 1.436047 2.793456 24 C 5.537443 4.938051 3.764285 2.455229 2.420247 25 C 4.154596 3.755567 2.486372 3.722112 1.399242 26 C 3.866637 6.242941 5.753667 10.278329 6.758715 27 C 4.884783 7.246044 6.565724 10.526848 7.380033 28 C 6.140777 8.539154 7.919681 11.864965 8.761942 29 C 6.585648 8.989623 8.556582 12.904591 9.549829 30 C 5.872364 8.207768 7.956101 12.711692 9.085129 31 C 4.525014 6.841380 6.597617 11.465423 7.750611 32 H 6.780014 7.966893 7.062507 8.828855 7.132727 33 H 5.700988 7.616120 7.188856 11.217004 8.037695 34 H 2.481460 4.224674 3.204916 7.087585 3.796192 35 H 2.119682 4.264085 4.328119 9.794123 5.699112 36 H 3.490837 1.079674 2.207518 6.609678 2.938113 37 H 4.822424 2.754800 2.728489 4.585926 2.160050 38 H 6.860751 5.079421 4.649799 2.673080 3.404079 39 H 6.179341 5.874715 4.633345 2.675294 3.403526 40 H 3.775071 4.020381 2.684436 4.596281 2.149502 41 H 4.907958 7.152621 6.297676 9.772805 6.925306 42 H 7.651336 10.057704 9.634828 13.924527 10.622258 43 H 6.514104 8.762521 8.651964 13.599463 9.855860 44 H 3.363621 5.099514 4.956012 9.799478 6.064742 45 H 2.570052 3.919319 3.501429 8.039256 4.420384 46 H 2.772233 4.812527 4.207009 8.592389 5.106200 47 H 2.698704 4.503839 4.416066 9.461403 5.608333 48 H 3.440160 5.718012 5.414210 10.252395 6.540135 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012327 9.052148 9.014310 7.922916 6.718107 27 C 8.692144 9.598381 9.362277 8.158986 7.080231 28 C 10.075375 10.982269 10.724388 9.501477 8.446393 29 C 10.825151 11.831700 11.701228 10.534174 9.397782 30 C 10.295017 11.401546 11.433198 10.360104 9.134930 31 C 8.937175 10.067625 10.158346 9.135128 7.878156 32 H 7.880182 8.311852 8.044825 7.305092 6.819209 33 H 9.037156 9.991913 10.049968 9.160475 8.115437 34 H 5.110736 5.994689 5.835174 4.726555 3.549354 35 H 6.792853 8.061732 8.388439 7.536649 6.163742 36 H 2.942327 4.260797 5.270696 5.277385 4.277884 37 H 1.084641 2.134102 3.386311 3.871410 3.400322 38 H 2.147905 1.083961 2.155579 3.405554 3.871895 39 H 3.871038 3.405688 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256301 9.047661 8.679511 7.423637 6.446578 42 H 11.903504 12.899101 12.741052 11.554591 10.439808 43 H 11.018203 12.176888 12.292359 11.266014 10.008213 44 H 7.000172 8.154214 8.478708 7.726742 6.501430 45 H 5.336895 6.428495 6.730369 6.030512 4.854738 46 H 6.465622 7.451448 7.321045 6.159152 4.928339 47 H 6.815413 7.970563 8.111167 7.135696 5.820627 48 H 7.845772 8.947523 8.940215 7.825702 6.543639 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.589011 5.528992 6.322479 7.096313 7.144207 33 H 3.023784 3.480579 3.855669 3.864038 3.446806 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754826 4.036851 4.995668 5.051045 4.095086 36 H 7.296107 8.320882 9.608740 10.028328 9.201688 37 H 8.305322 9.125411 10.493561 11.128388 10.474057 38 H 10.022503 10.613279 11.997767 12.816800 12.340967 39 H 8.154222 8.206721 9.497209 10.623140 10.590170 40 H 5.914890 6.162754 7.507591 8.508287 8.336430 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742115 3.978624 4.912102 4.969486 4.043572 45 H 3.460850 4.470146 5.690297 6.118078 5.425895 46 H 3.332955 3.680895 4.777367 5.484303 5.256242 47 H 4.013241 4.746113 5.673319 5.998699 5.435536 48 H 2.670719 3.206772 3.962159 4.280338 3.887613 31 32 33 34 35 31 C 0.000000 32 H 6.439418 0.000000 33 H 2.994062 4.160185 0.000000 34 H 4.436749 4.953767 4.880472 0.000000 35 H 2.819293 7.125998 4.743089 3.509939 0.000000 36 H 7.838016 8.775771 8.548844 5.263594 5.209432 37 H 9.094870 8.332747 9.212072 5.639297 6.803577 38 H 10.992855 9.053350 10.825977 7.014372 8.929203 39 H 9.440652 7.360879 9.436427 5.011175 8.075678 40 H 7.137016 6.476229 7.537992 2.776188 5.624047 41 H 3.366583 5.174943 4.046651 3.163917 4.519904 42 H 3.386850 7.860427 4.626203 6.928846 6.059040 43 H 2.134960 7.939628 3.984826 6.557968 4.567216 44 H 2.809856 5.157837 2.720578 3.624609 2.575056 45 H 4.109246 4.588643 3.807011 2.528596 3.066297 46 H 4.263242 7.366504 6.151067 2.671098 3.060887 47 H 4.439919 8.572586 6.761845 3.919020 2.516864 48 H 3.085705 7.837859 5.633235 3.762644 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338254 0.000000 38 H 4.727920 2.459891 0.000000 39 H 6.287898 4.955361 4.299529 0.000000 40 H 4.742984 4.295670 4.955472 2.474565 0.000000 41 H 8.228332 8.801321 10.084834 7.368827 5.484595 42 H 11.092430 12.211528 13.888545 11.603225 9.530764 43 H 9.706880 11.113076 13.084266 11.548855 9.251632 44 H 5.990051 6.999007 8.950088 8.253358 6.082926 45 H 4.825413 5.436201 7.240007 6.608358 4.563925 46 H 5.823893 6.904150 8.479702 6.379556 4.038266 47 H 5.396288 7.008741 8.906547 7.545453 5.146876 48 H 6.716033 8.127198 9.939000 8.087335 5.699860 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460322 5.965942 4.524017 0.000000 45 H 4.538977 7.172949 6.080321 1.773374 0.000000 46 H 3.519510 6.445617 6.091315 4.761698 4.401851 47 H 4.914015 6.919820 6.017092 4.919074 4.847795 48 H 3.562767 5.182923 4.587397 4.429210 4.751762 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729502 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5815263328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5390755375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000026 0.000006 -0.000012 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3093 1622. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1619 1403. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000108 0.000000402 0.000000008 2 9 0.000000171 0.000000974 0.000000651 3 9 -0.000000429 0.000000905 0.000000069 4 8 -0.000000243 0.000000159 -0.000000121 5 7 0.000000170 -0.000000081 0.000000764 6 7 0.000000507 -0.000000478 0.000000042 7 7 0.000000413 -0.000000360 0.000000838 8 7 -0.000000154 -0.000000045 -0.000000075 9 7 -0.000000281 -0.000002094 -0.000001216 10 6 0.000000773 -0.000000410 0.000000488 11 6 0.000000585 0.000000040 0.000000677 12 6 0.000000331 0.000000272 0.000000498 13 6 0.000000058 0.000000350 -0.000000020 14 6 0.000000046 0.000000438 0.000000174 15 6 -0.000000492 0.000000789 -0.000000165 16 6 -0.000000523 0.000000389 -0.000000135 17 6 -0.000000045 -0.000000052 -0.000000027 18 6 -0.000000047 -0.000000369 -0.000000222 19 6 -0.000000332 -0.000001464 -0.000001380 20 6 0.000000004 -0.000000734 -0.000000517 21 6 0.000000130 -0.000000968 -0.000000152 22 6 0.000000362 -0.000001407 -0.000000887 23 6 -0.000000111 -0.000001463 -0.000000910 24 6 -0.000000382 -0.000001112 -0.000000310 25 6 -0.000000049 -0.000000900 -0.000000601 26 6 0.000000056 0.000000570 0.000000111 27 6 -0.000000198 0.000000577 0.000000263 28 6 -0.000000003 0.000000767 0.000000231 29 6 -0.000000066 0.000001212 0.000000347 30 6 -0.000000092 0.000001174 0.000000923 31 6 0.000000104 0.000001126 0.000000474 32 1 0.000000645 -0.000000754 0.000000392 33 1 0.000000505 0.000000374 0.000000804 34 1 -0.000000038 -0.000000106 -0.000000160 35 1 -0.000000070 0.000000820 0.000000349 36 1 0.000000015 -0.000000266 -0.000000095 37 1 0.000000091 -0.000000874 -0.000000246 38 1 0.000000092 -0.000001486 -0.000000654 39 1 -0.000000435 -0.000001191 -0.000001038 40 1 -0.000000331 -0.000000588 -0.000000732 41 1 -0.000000278 0.000000411 -0.000000110 42 1 -0.000000103 0.000001426 0.000000496 43 1 0.000000110 0.000001489 0.000000810 44 1 0.000000504 0.000000408 0.000000541 45 1 0.000000368 -0.000000132 0.000000533 46 1 -0.000000469 0.000000509 -0.000000387 47 1 -0.000000505 0.000000846 -0.000000242 48 1 -0.000000473 0.000000908 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000513 RMS 0.000000093 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -1.45D-10 DEPred=-2.70D-10 R= 5.35D-01 Trust test= 5.35D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00021 0.00235 0.00359 0.00475 0.00695 Eigenvalues --- 0.00712 0.00863 0.01068 0.01137 0.01633 Eigenvalues --- 0.01739 0.01827 0.01934 0.01992 0.02104 Eigenvalues --- 0.02115 0.02128 0.02149 0.02174 0.02187 Eigenvalues --- 0.02209 0.02212 0.02235 0.02244 0.02247 Eigenvalues --- 0.02272 0.02275 0.02308 0.02376 0.02503 Eigenvalues --- 0.02619 0.03098 0.03383 0.03882 0.04617 Eigenvalues --- 0.04723 0.05059 0.05329 0.05409 0.05596 Eigenvalues --- 0.05725 0.05957 0.06315 0.06725 0.07526 Eigenvalues --- 0.07963 0.08380 0.09194 0.09308 0.11045 Eigenvalues --- 0.12423 0.14282 0.14745 0.15394 0.15551 Eigenvalues --- 0.15864 0.15926 0.15985 0.15989 0.16001 Eigenvalues --- 0.16014 0.16029 0.16061 0.16488 0.17219 Eigenvalues --- 0.17943 0.18880 0.20710 0.21258 0.21466 Eigenvalues --- 0.22002 0.22097 0.22828 0.23007 0.23532 Eigenvalues --- 0.23685 0.24190 0.24604 0.24777 0.24990 Eigenvalues --- 0.25153 0.25682 0.25849 0.26057 0.27165 Eigenvalues --- 0.28398 0.28875 0.30060 0.30511 0.31678 Eigenvalues --- 0.32839 0.32922 0.34391 0.34466 0.34589 Eigenvalues --- 0.34641 0.34951 0.34995 0.35361 0.35435 Eigenvalues --- 0.35499 0.35506 0.35546 0.35601 0.35713 Eigenvalues --- 0.35918 0.35956 0.36139 0.36251 0.36707 Eigenvalues --- 0.39117 0.40041 0.40369 0.41246 0.42557 Eigenvalues --- 0.42978 0.44253 0.45483 0.45907 0.46200 Eigenvalues --- 0.46675 0.47248 0.47695 0.47906 0.48164 Eigenvalues --- 0.48931 0.49938 0.50861 0.50989 0.52042 Eigenvalues --- 0.52622 0.53944 0.54559 0.56004 0.59366 Eigenvalues --- 0.64611 0.65358 1.26309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-5.36725485D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.18019 0.04541 0.16541 0.39295 0.21604 Iteration 1 RMS(Cart)= 0.00006029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 -0.00001 -0.00001 2.56251 R4 2.53651 0.00000 0.00000 0.00001 0.00001 2.53651 R5 2.64963 0.00000 0.00000 0.00001 0.00001 2.64964 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 -0.00001 2.54330 R9 2.73141 0.00000 0.00000 0.00000 0.00001 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 -0.00001 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00002 0.00002 2.95602 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 -0.00001 -0.00001 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00001 0.00001 2.78695 R32 2.71374 0.00000 0.00000 -0.00001 -0.00001 2.71372 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00001 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 -0.00001 -0.00001 2.64414 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 -0.00001 -0.00001 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00001 0.00001 2.63339 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61834 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00001 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00001 0.00001 2.12209 A11 2.15017 0.00000 0.00000 0.00000 -0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 -0.00001 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90521 0.00000 0.00000 0.00000 -0.00001 1.90520 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92898 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89844 0.00000 0.00000 0.00001 0.00001 1.89845 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91616 A22 1.92927 0.00000 0.00000 -0.00001 -0.00001 1.92926 A23 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86725 A24 1.91641 0.00000 0.00000 0.00001 0.00001 1.91641 A25 1.90704 0.00000 0.00000 -0.00001 -0.00001 1.90704 A26 1.92706 0.00000 0.00000 0.00001 0.00001 1.92707 A27 1.94248 0.00000 0.00000 -0.00001 -0.00001 1.94247 A28 1.92715 0.00000 0.00000 -0.00001 -0.00001 1.92714 A29 1.88483 0.00000 0.00000 0.00002 0.00002 1.88485 A30 1.91544 0.00000 0.00000 0.00001 0.00001 1.91546 A31 1.90344 0.00000 0.00000 -0.00001 -0.00001 1.90343 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00002 0.00002 1.92061 A34 1.92757 0.00000 0.00000 -0.00001 -0.00001 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 -0.00001 -0.00001 1.89179 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15626 A42 1.92611 0.00000 0.00000 0.00001 0.00000 1.92612 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 -0.00001 -0.00001 2.24515 A45 1.99300 0.00000 0.00000 -0.00001 -0.00001 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09898 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 -0.00001 2.10086 A56 2.09326 0.00000 0.00000 0.00001 0.00001 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09226 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00001 0.00001 2.09619 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09319 0.00000 0.00000 0.00001 0.00001 2.09320 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00001 0.00001 2.09807 A67 2.14013 0.00000 0.00000 -0.00001 -0.00001 2.14012 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08473 A82 2.05102 0.00000 0.00000 0.00001 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14738 A84 3.14025 0.00000 0.00000 0.00002 0.00002 3.14026 A85 3.14358 0.00000 0.00000 -0.00005 -0.00005 3.14353 D1 -0.00050 0.00000 0.00000 -0.00002 -0.00002 -0.00052 D2 3.12893 0.00000 0.00000 -0.00003 -0.00003 3.12891 D3 0.00835 0.00000 0.00000 0.00002 0.00003 0.00838 D4 -3.11072 0.00000 0.00000 0.00002 0.00002 -3.11071 D5 1.21920 0.00000 0.00000 0.00004 0.00004 1.21924 D6 -0.89757 0.00000 0.00000 0.00004 0.00003 -0.89754 D7 -2.99646 0.00000 0.00000 0.00003 0.00003 -2.99644 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.08282 0.00000 0.00000 0.00000 0.00000 3.08282 D10 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00809 D11 3.13787 0.00000 0.00000 0.00001 0.00001 3.13788 D12 -3.07706 0.00000 0.00000 0.00000 0.00000 -3.07706 D13 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0.00000 0.00000 0.00000 0.00000 -3.11427 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00000 -0.00001 -0.00001 3.13983 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00180 D91 0.00830 0.00000 0.00000 -0.00001 -0.00001 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00002 0.00002 3.13981 D94 0.00055 0.00000 0.00000 0.00002 0.00002 0.00057 D95 -0.00536 0.00000 0.00000 0.00001 0.00001 -0.00535 D96 3.13858 0.00000 0.00000 0.00001 0.00001 3.13859 D97 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00001 0.00001 0.02517 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 0.00001 0.00001 3.13318 D105 -0.02554 0.00000 0.00000 -0.00002 -0.00002 -0.02556 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 -0.00002 -0.00002 -3.13269 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 -0.00001 -0.00001 0.00823 D112 -3.13151 0.00000 0.00000 -0.00002 -0.00002 -3.13152 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00001 0.00001 3.13888 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D119 -3.13983 0.00000 0.00000 -0.00001 -0.00001 -3.13984 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00002 0.00002 3.13228 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00001 0.00001 -0.00866 D124 -3.13969 0.00000 0.00000 -0.00001 -0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.808182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989294 7.925555 6.668370 2 9 0 -2.028217 10.802300 2.837108 3 9 0 2.391175 9.503455 -0.018322 4 8 0 1.075305 8.397858 4.446989 5 7 0 1.119859 11.156123 5.091832 6 7 0 2.129457 10.893436 5.951722 7 7 0 2.733799 12.507391 4.485928 8 7 0 -0.506246 7.357879 6.483813 9 7 0 3.781158 4.284580 11.992000 10 6 0 3.068700 11.728259 5.548437 11 6 0 1.501752 12.113258 4.226163 12 6 0 -0.106954 10.393166 5.136785 13 6 0 -0.065906 9.168172 4.182011 14 6 0 -1.361366 8.310580 4.364285 15 6 0 -1.360294 7.093042 3.428833 16 6 0 -1.492502 7.854044 5.793654 17 6 0 -2.205996 7.239898 8.036165 18 6 0 -0.887129 7.011681 7.763650 19 6 0 2.994015 4.749334 11.278790 20 6 0 0.112622 6.436690 8.682832 21 6 0 -0.104812 6.412655 10.065337 22 6 0 0.834330 5.857838 10.919740 23 6 0 2.016965 5.323385 10.396718 24 6 0 2.249888 5.351595 9.017893 25 6 0 1.301792 5.905227 8.171649 26 6 0 0.050689 9.656701 2.740800 27 6 0 1.176508 9.341441 1.982466 28 6 0 1.295362 9.822015 0.688355 29 6 0 0.327050 10.619168 0.100305 30 6 0 -0.801692 10.940551 0.845815 31 6 0 -0.918453 10.458269 2.137921 32 1 0 4.028386 11.781751 6.042103 33 1 0 0.857891 12.485120 3.442031 34 1 0 0.938879 7.978499 5.313733 35 1 0 -2.220499 8.942271 4.126669 36 1 0 -2.753907 7.026999 8.941794 37 1 0 -1.006010 6.846858 10.484569 38 1 0 0.661529 5.844485 11.989755 39 1 0 3.168312 4.939267 8.615948 40 1 0 1.476561 5.924494 7.102424 41 1 0 1.956741 8.728748 2.413476 42 1 0 0.456230 10.978291 -0.913402 43 1 0 -1.591034 11.560446 0.437657 44 1 0 -0.943961 11.045984 4.885499 45 1 0 -0.221699 10.056420 6.167676 46 1 0 -0.473751 6.482265 3.610630 47 1 0 -2.250370 6.482048 3.596740 48 1 0 -1.354223 7.413515 2.384612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886502 0.000000 3 F 8.726458 5.419548 0.000000 4 O 4.656025 4.243220 4.784648 0.000000 5 N 5.459595 3.888362 5.519169 2.832990 0.000000 6 N 5.960160 5.195708 6.135305 3.098930 1.351926 7 N 7.649187 5.320032 5.424877 4.431747 2.190399 8 N 2.553791 5.242031 7.434803 2.780559 4.359872 9 N 9.350762 12.650753 13.168771 9.009321 10.095193 10 C 7.239758 5.846988 6.033041 4.034647 2.081780 11 C 6.608383 4.013574 5.061402 3.746307 1.345858 12 C 4.091790 3.024427 5.797185 2.419671 1.445404 13 C 4.033891 2.886140 4.877751 1.402127 2.487119 14 C 2.847315 2.997604 5.891668 2.439636 3.844856 15 C 3.720392 3.815082 5.636176 2.944712 5.042356 16 C 1.735116 4.209557 7.182101 2.950064 4.268573 17 C 1.718879 6.304959 9.546331 4.998999 5.921759 18 C 2.540453 6.319944 8.804277 4.095470 5.323816 19 C 8.194165 11.537904 12.271504 7.979140 9.101531 20 C 3.987061 7.603568 9.502996 4.766058 6.015219 21 C 4.706218 8.672703 10.838043 6.074499 6.981122 22 C 6.080271 9.898021 11.634237 6.957461 7.881488 23 C 6.762729 10.174956 11.228806 6.763016 7.935204 24 C 6.292421 9.285175 9.945405 5.617163 7.098131 25 C 4.975439 7.970421 9.011638 4.487493 6.090179 26 C 5.259674 2.375610 3.621341 2.354911 2.986426 27 C 6.427779 3.624194 2.346234 2.640922 3.600617 28 C 7.597067 4.077288 1.342266 4.025417 4.604483 29 C 7.835380 3.615372 2.349361 4.938397 5.082540 30 C 6.912160 2.342802 3.606435 4.791332 4.665564 31 C 5.588201 1.356023 4.063826 3.681326 3.656133 32 H 8.031830 6.921977 6.678311 4.766110 3.123132 33 H 6.782309 3.395207 4.818228 4.214608 2.134643 34 H 4.155525 4.786563 5.732841 0.972481 3.190499 35 H 2.843414 2.271486 6.226027 3.355788 4.121974 36 H 2.455863 7.214341 10.624894 6.061798 6.846746 37 H 4.434002 8.670299 11.353814 6.571898 7.222929 38 H 6.780597 10.751076 12.671766 7.973973 8.718080 39 H 7.115272 9.735198 9.797264 5.807129 7.434034 40 H 4.912893 7.366776 8.021876 3.651009 5.616018 41 H 6.573622 4.512092 2.588927 2.240891 3.710271 42 H 8.869843 4.502197 2.592358 5.981278 6.044408 43 H 7.347745 2.554071 4.505232 5.760736 5.401274 44 H 4.135105 2.330430 6.127804 3.358913 2.077031 45 H 3.528578 3.861675 6.737911 2.719156 2.041216 46 H 4.214359 4.655900 5.523105 2.601647 5.155434 47 H 3.473418 4.392149 6.613737 3.931077 5.953211 48 H 4.613700 3.484665 4.916294 3.335406 5.239965 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441870 6.403664 0.000000 9 N 9.104397 11.182696 7.626737 0.000000 10 C 1.319752 1.359459 5.723232 9.870940 0.000000 11 C 2.204435 1.319377 5.634064 11.260200 2.086134 12 C 2.432268 3.600477 3.344681 9.971269 3.469396 13 C 3.305757 4.368191 2.961309 9.982249 4.271641 14 C 4.623521 5.865015 2.476140 10.041726 5.719111 15 C 5.743372 6.869805 3.183149 10.375443 6.752329 16 C 4.730906 6.420701 1.301999 8.886622 5.989511 17 C 6.040645 8.046878 2.304966 7.760705 7.359117 18 C 5.239360 7.352374 1.379460 6.863594 6.542313 19 C 8.177720 10.314947 6.484454 1.159421 9.030389 20 C 5.602604 7.831857 2.463184 5.388907 6.823748 21 C 6.480060 8.736894 3.725844 4.831303 7.663499 22 C 7.191369 9.445553 4.870802 3.508372 8.264693 23 C 7.127139 9.330661 5.081003 2.595460 8.101506 24 C 6.334659 8.484002 4.247707 3.511213 7.305438 25 C 5.522258 7.695697 2.868447 4.834132 6.626530 26 C 4.020051 4.286139 4.427742 11.329641 4.613303 27 C 4.367127 4.326167 5.198875 11.512898 4.689716 28 C 5.435687 4.868461 6.550198 12.830228 5.513519 29 C 6.128864 5.347104 7.216617 13.909359 6.199102 30 C 5.887626 5.310848 6.686542 13.767421 6.141259 31 C 4.901449 4.801144 5.354354 12.542075 5.398322 32 H 2.098381 2.150393 6.350483 9.574443 1.080539 33 H 3.232474 2.146916 6.115709 12.202307 3.146023 34 H 3.212687 4.941443 1.960266 8.143883 4.318787 35 H 5.104897 6.114263 3.317391 10.935144 6.144817 36 H 6.909205 8.944515 3.347108 7.715678 8.217023 37 H 6.837591 9.056020 4.064106 5.635121 8.049642 38 H 8.006532 10.246758 5.828333 3.487892 9.050075 39 H 6.605259 8.632634 4.888564 3.493124 7.450501 40 H 5.142059 7.194528 2.523648 5.648755 6.215583 41 H 4.151492 4.379157 4.951084 10.715747 4.479006 42 H 7.066599 6.056256 8.291715 14.913427 7.010193 43 H 6.685198 5.999115 7.442737 14.673156 6.918190 44 H 3.256685 3.977598 4.043305 10.887868 4.123886 45 H 2.505028 4.191718 2.731856 9.124677 3.742356 46 H 5.631681 6.881618 3.003820 9.653052 6.620008 47 H 6.647493 7.870029 3.484858 10.568281 7.721681 48 H 6.080308 6.861124 4.186359 11.334207 6.941833 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336620 1.553669 0.000000 14 C 4.762025 2.550974 1.564259 0.000000 15 C 5.833491 3.921578 2.559079 1.535405 0.000000 16 C 5.437232 2.966203 2.521806 1.506226 2.487767 17 C 7.212015 4.770271 4.811729 3.916946 4.686607 18 C 6.651816 4.352418 4.260634 3.669839 4.361324 19 C 10.305037 8.899050 8.902445 8.914157 9.277651 20 C 7.349491 5.317553 5.267852 4.932946 5.495888 21 C 8.317084 6.335227 6.496762 6.138651 6.788398 22 C 9.185842 7.409304 7.560802 7.335599 7.902897 23 C 9.189319 7.607931 7.598903 7.531713 7.942858 24 C 8.321086 6.784920 6.581407 6.591875 6.877765 25 C 7.358430 5.597907 5.332412 5.232031 5.567038 26 C 3.216607 2.511568 1.526218 2.538039 3.006095 27 C 3.580912 3.564145 2.532116 3.629951 3.685463 28 C 4.220010 4.699067 3.806073 4.780701 4.691484 29 C 4.542569 5.060194 4.349727 5.134380 5.134179 30 C 4.255332 4.381177 3.848754 4.428274 4.667691 31 C 3.599603 3.107403 2.563102 3.124970 3.631312 32 H 3.129123 4.455200 5.201342 6.626728 7.605987 33 H 1.080603 2.859962 3.521805 4.816890 5.830524 34 H 4.312292 2.637365 1.925022 2.510549 3.102109 35 H 4.890830 2.755449 2.167110 1.092521 2.155591 36 H 8.137435 5.728485 5.870733 4.953820 5.686761 37 H 8.555202 6.479460 6.781927 6.302906 7.068913 38 H 10.013833 8.261009 8.516861 8.265683 8.884596 39 H 8.574018 7.250998 6.928464 7.068265 7.214790 40 H 6.824538 5.132279 4.629197 4.609191 4.786285 41 H 3.866233 3.800728 2.722482 3.871738 3.835258 42 H 5.366228 6.104450 5.432531 6.186625 6.103272 43 H 4.921759 5.064270 4.697784 5.102233 5.381271 44 H 2.748693 1.090823 2.189076 2.815728 4.233315 45 H 3.312150 1.090551 2.180854 2.756632 4.192764 46 H 5.999132 4.214124 2.776133 2.167624 1.091814 47 H 6.795964 4.718349 3.511366 2.173243 1.092585 48 H 5.799611 4.243637 2.822982 2.173450 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226418 1.365928 0.000000 19 C 7.736587 6.614957 5.704183 0.000000 20 C 3.596201 2.537580 1.474792 4.229491 0.000000 21 C 4.717050 3.035926 2.503720 3.720462 1.399705 22 C 5.972917 4.412332 3.775669 2.453964 2.420679 23 C 6.317341 5.203714 4.268156 1.436041 2.793452 24 C 5.537459 4.938055 3.764291 2.455219 2.420249 25 C 4.154615 3.755567 2.486378 3.722101 1.399245 26 C 3.866643 6.242952 5.753664 10.278263 6.758702 27 C 4.884785 7.246040 6.565704 10.526749 7.379997 28 C 6.140780 8.539154 7.919662 11.864857 8.761904 29 C 6.585659 8.989642 8.556580 12.904502 9.549810 30 C 5.872381 8.207803 7.956115 12.711630 9.085129 31 C 4.525031 6.841415 6.597634 11.465375 7.750618 32 H 6.780031 7.966946 7.062548 8.828800 7.132765 33 H 5.700995 7.616155 7.188881 11.216960 8.037719 34 H 2.481416 4.224619 3.204861 7.087524 3.796144 35 H 2.119683 4.264087 4.328127 9.794116 5.699123 36 H 3.490835 1.079674 2.207514 6.609684 2.938114 37 H 4.822424 2.754837 2.728497 4.585913 2.160053 38 H 6.860747 5.079444 4.649801 2.673073 3.404078 39 H 6.179358 5.874712 4.633348 2.675290 3.403526 40 H 3.775100 4.020373 2.684442 4.596271 2.149504 41 H 4.907952 7.152600 6.297641 9.772690 6.925254 42 H 7.651345 10.057723 9.634825 13.924432 10.622237 43 H 6.514126 8.762570 8.651990 13.599415 9.855873 44 H 3.363647 5.099580 4.956065 9.799471 6.064791 45 H 2.570077 3.919373 3.501481 8.039245 4.420433 46 H 2.772224 4.812488 4.206987 8.592388 5.106187 47 H 2.698735 4.503865 4.416115 9.461488 5.608397 48 H 3.440168 5.718017 5.414212 10.252387 6.540137 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407958 1.399220 0.000000 24 C 2.787041 2.424275 1.398645 0.000000 25 C 2.412897 2.787968 2.408515 1.386191 0.000000 26 C 8.012294 9.052099 9.014264 7.922898 6.718105 27 C 8.692087 9.598304 9.362201 8.158937 7.080202 28 C 10.075317 10.982189 10.724305 9.501420 8.446358 29 C 10.825115 11.831642 11.701165 10.534135 9.397763 30 C 10.295002 11.401513 11.433159 10.360088 9.134931 31 C 8.937165 10.067599 10.158319 9.135125 7.878169 32 H 7.880161 8.311804 8.044811 7.305155 6.819297 33 H 9.037135 9.991874 10.049954 9.160517 8.115499 34 H 5.110665 5.994618 5.835122 4.726539 3.549345 35 H 6.792854 8.061731 8.388441 7.536669 6.163767 36 H 2.942358 4.260828 5.270705 5.277380 4.277872 37 H 1.084641 2.134101 3.386306 3.871411 3.400326 38 H 2.147902 1.083961 2.155578 3.405553 3.871894 39 H 3.871039 3.405686 2.155061 1.084009 2.148111 40 H 3.393803 3.871538 3.392012 2.143658 1.083586 41 H 8.256226 9.047566 8.679417 7.423572 6.446533 42 H 11.903467 12.899040 12.740985 11.554547 10.439785 43 H 11.018205 12.176871 12.292335 11.266009 10.008225 44 H 7.000187 8.154215 8.478724 7.726798 6.501505 45 H 5.336895 6.428483 6.730381 6.030577 4.854826 46 H 6.465617 7.451447 7.321042 6.159149 4.928328 47 H 6.815495 7.970654 8.111248 7.135765 5.820684 48 H 7.845781 8.947530 8.940212 7.825698 6.543633 26 27 28 29 30 26 C 0.000000 27 C 1.393531 0.000000 28 C 2.406049 1.385568 0.000000 29 C 2.823993 2.428310 1.385238 0.000000 30 C 2.442497 2.786108 2.381922 1.390371 0.000000 31 C 1.394708 2.379145 2.721587 2.393542 1.384112 32 H 5.588963 5.528922 6.322389 7.096228 7.144136 33 H 3.023781 3.480598 3.855677 3.864026 3.446773 34 H 3.197690 3.607135 4.991969 5.875993 5.636100 35 H 2.754875 4.036904 4.995721 5.051099 4.095136 36 H 7.296123 8.320881 9.608743 10.028355 9.201734 37 H 8.305286 9.125354 10.493507 11.128356 10.474046 38 H 10.022439 10.613188 11.997672 12.816727 12.340920 39 H 8.154209 8.206675 9.497153 10.623099 10.590152 40 H 5.914917 6.162754 7.507582 8.508291 8.336451 41 H 2.145058 1.081632 2.146788 3.402990 3.867633 42 H 3.906950 3.403546 2.146332 1.083171 2.163016 43 H 3.409394 3.869070 3.378798 2.163067 1.083478 44 H 2.742111 3.978625 4.912096 4.969480 4.043563 45 H 3.460845 4.470142 5.690289 6.118072 5.425890 46 H 3.332969 3.680919 4.777383 5.484308 5.256240 47 H 4.013219 4.746104 5.673297 5.998660 5.435486 48 H 2.670680 3.206746 3.962128 4.280298 3.887566 31 32 33 34 35 31 C 0.000000 32 H 6.439368 0.000000 33 H 2.994031 4.160185 0.000000 34 H 4.436746 4.953817 4.880518 0.000000 35 H 2.819343 7.126015 4.743099 3.509934 0.000000 36 H 7.838060 8.775841 8.548892 5.263539 5.209435 37 H 9.094860 8.332696 9.212028 5.639215 6.803574 38 H 10.992815 9.053255 10.825903 7.014286 8.929193 39 H 9.440650 7.360978 9.436491 5.011181 8.075701 40 H 7.137051 6.476384 7.538106 2.776231 5.624086 41 H 3.366588 5.174889 4.046693 3.163923 4.519951 42 H 3.386849 7.860337 4.626193 6.928846 6.059090 43 H 2.134961 7.939563 3.984785 6.557966 4.567262 44 H 2.809848 5.157840 2.720548 3.624628 2.575069 45 H 4.109243 4.588655 3.806998 2.528619 3.066307 46 H 4.263243 7.366536 6.151094 2.671105 3.060891 47 H 4.439875 8.572598 6.761811 3.919023 2.516826 48 H 3.085657 7.837806 5.633183 3.762615 2.474327 36 37 38 39 40 36 H 0.000000 37 H 2.338322 0.000000 38 H 4.727961 2.459883 0.000000 39 H 6.287884 4.955362 4.299529 0.000000 40 H 4.742960 4.295675 4.955471 2.474560 0.000000 41 H 8.228310 8.801247 10.084725 7.368768 5.484583 42 H 11.092456 12.211496 13.888470 11.603177 9.530761 43 H 9.706944 11.113082 13.084236 11.548846 9.251660 44 H 5.990131 6.999006 8.950064 8.253425 6.083037 45 H 4.825474 5.436175 7.239965 6.608439 4.564061 46 H 5.823843 6.904148 8.479703 6.379551 4.038248 47 H 5.396306 7.008830 8.906646 7.545511 5.146912 48 H 6.716036 8.127216 9.939008 8.087322 5.699848 41 42 43 44 45 41 H 0.000000 42 H 4.287201 0.000000 43 H 4.950665 2.521023 0.000000 44 H 4.460331 5.965935 4.524011 0.000000 45 H 4.538979 7.172943 6.080320 1.773380 0.000000 46 H 3.519540 6.445618 6.091306 4.761714 4.401886 47 H 4.914017 6.919774 6.017031 4.919057 4.847820 48 H 3.562745 5.182883 4.587348 4.429174 4.751751 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773577 1.771995 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327595 0.0729508 0.0654673 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5824697771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5400189427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000095 -0.000005 0.000010 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3660 3567. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3046 2475. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 -0.000002204 -0.000000051 2 9 -0.000001405 0.000002505 0.000001540 3 9 -0.000002113 0.000001186 0.000001034 4 8 -0.000002539 0.000003171 -0.000002943 5 7 -0.000001836 -0.000003303 0.000003080 6 7 -0.000000539 -0.000000892 -0.000000495 7 7 0.000002361 -0.000000160 0.000000674 8 7 -0.000000272 -0.000000524 -0.000001776 9 7 -0.000003210 -0.000002390 -0.000002494 10 6 0.000000990 0.000001182 -0.000001031 11 6 -0.000000122 0.000001667 0.000000335 12 6 0.000001775 0.000001040 0.000001613 13 6 0.000001895 -0.000003169 -0.000000502 14 6 0.000005333 0.000004622 0.000001001 15 6 -0.000002630 -0.000002008 -0.000001441 16 6 0.000000057 -0.000000597 0.000001049 17 6 0.000000438 0.000001064 0.000002108 18 6 -0.000000771 -0.000001043 -0.000000754 19 6 0.000006940 -0.000002476 0.000002420 20 6 0.000000139 -0.000000559 -0.000001663 21 6 0.000000633 -0.000000271 -0.000001241 22 6 -0.000003246 -0.000000040 -0.000000990 23 6 -0.000000549 -0.000002465 0.000000279 24 6 -0.000001534 -0.000000091 -0.000003748 25 6 -0.000002609 -0.000000284 -0.000000694 26 6 0.000001417 -0.000000313 -0.000002569 27 6 -0.000004461 0.000001317 0.000003138 28 6 0.000001569 0.000001018 -0.000002225 29 6 0.000000355 0.000000963 0.000001678 30 6 -0.000000672 0.000001238 0.000000479 31 6 0.000002307 -0.000001295 -0.000000554 32 1 0.000000432 -0.000000934 0.000000971 33 1 0.000001324 0.000000349 0.000000684 34 1 -0.000000229 -0.000000431 0.000001535 35 1 0.000001455 0.000001746 0.000000203 36 1 -0.000000279 0.000000269 0.000000596 37 1 -0.000000548 -0.000000541 -0.000000846 38 1 0.000000450 -0.000002036 -0.000000474 39 1 0.000000359 -0.000001431 -0.000000737 40 1 -0.000000322 -0.000000116 -0.000000840 41 1 0.000000041 0.000000719 0.000000527 42 1 0.000000431 0.000001435 0.000000295 43 1 -0.000000392 0.000001739 0.000000899 44 1 0.000000609 -0.000000137 0.000001239 45 1 -0.000000083 0.000000187 0.000000119 46 1 -0.000000260 0.000001517 -0.000000132 47 1 -0.000000628 -0.000000012 -0.000000190 48 1 -0.000000291 0.000000786 0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006940 RMS 0.000001686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004763 RMS 0.000001019 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= 8.60D-10 DEPred=-2.81D-11 R=-3.06D+01 Trust test=-3.06D+01 RLast= 2.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00020 0.00232 0.00300 0.00369 0.00507 Eigenvalues --- 0.00697 0.00780 0.00928 0.01477 0.01610 Eigenvalues --- 0.01772 0.01828 0.01934 0.01948 0.02048 Eigenvalues --- 0.02110 0.02122 0.02148 0.02169 0.02174 Eigenvalues --- 0.02209 0.02215 0.02226 0.02237 0.02244 Eigenvalues --- 0.02269 0.02274 0.02278 0.02327 0.02422 Eigenvalues --- 0.02537 0.02647 0.03267 0.03911 0.04723 Eigenvalues --- 0.04973 0.05095 0.05240 0.05404 0.05519 Eigenvalues --- 0.05611 0.05934 0.06188 0.06546 0.07283 Eigenvalues --- 0.07929 0.08110 0.08472 0.09160 0.11860 Eigenvalues --- 0.13932 0.14384 0.14986 0.15190 0.15625 Eigenvalues --- 0.15823 0.15914 0.15983 0.15995 0.16003 Eigenvalues --- 0.16013 0.16026 0.16083 0.16549 0.17287 Eigenvalues --- 0.18782 0.19118 0.20307 0.20731 0.21513 Eigenvalues --- 0.22008 0.22489 0.22875 0.23056 0.23092 Eigenvalues --- 0.24113 0.24256 0.24414 0.24594 0.24940 Eigenvalues --- 0.25143 0.25681 0.25708 0.26357 0.26481 Eigenvalues --- 0.28711 0.29327 0.29772 0.30597 0.31959 Eigenvalues --- 0.32481 0.32948 0.33675 0.34415 0.34585 Eigenvalues --- 0.34639 0.34800 0.34972 0.35288 0.35452 Eigenvalues --- 0.35498 0.35505 0.35551 0.35564 0.35715 Eigenvalues --- 0.35905 0.36039 0.36204 0.36456 0.37545 Eigenvalues --- 0.38702 0.39304 0.40803 0.42213 0.42621 Eigenvalues --- 0.43143 0.43906 0.45574 0.45809 0.46134 Eigenvalues --- 0.46406 0.46917 0.47518 0.47821 0.48151 Eigenvalues --- 0.49210 0.49711 0.50874 0.51238 0.52269 Eigenvalues --- 0.52843 0.53956 0.54050 0.57277 0.59953 Eigenvalues --- 0.65213 0.66702 1.26187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-5.19923532D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01532 0.41158 0.08240 0.28778 0.20292 Iteration 1 RMS(Cart)= 0.00005703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56251 0.00000 0.00001 0.00000 0.00001 2.56252 R4 2.53651 0.00000 -0.00001 0.00000 -0.00001 2.53651 R5 2.64964 0.00000 -0.00001 0.00000 -0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54330 0.00000 0.00001 0.00000 0.00001 2.54331 R9 2.73142 0.00000 0.00000 0.00000 -0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00001 0.00000 0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95602 0.00000 -0.00002 0.00000 -0.00002 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00001 0.00000 0.00001 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 -0.00001 0.00000 -0.00001 2.78695 R32 2.71372 0.00000 0.00001 0.00000 0.00001 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 -0.00001 0.00000 -0.00001 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64414 0.00000 0.00001 0.00000 0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00001 0.00000 0.00001 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63339 0.00000 -0.00001 0.00000 -0.00001 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61834 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 -0.00001 0.00000 -0.00001 2.12208 A11 2.15017 0.00000 0.00001 0.00000 0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20989 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91796 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89845 0.00000 -0.00001 0.00000 -0.00001 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00867 D124 -3.13970 0.00000 0.00001 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-8.423227D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989270 7.925556 6.668347 2 9 0 -2.028231 10.802306 2.837144 3 9 0 2.391100 9.503492 -0.018392 4 8 0 1.075346 8.397861 4.446937 5 7 0 1.119884 11.156104 5.091830 6 7 0 2.129484 10.893416 5.951715 7 7 0 2.733820 12.507385 4.485933 8 7 0 -0.506219 7.357881 6.483810 9 7 0 3.781044 4.284459 11.992056 10 6 0 3.068724 11.728248 5.548436 11 6 0 1.501774 12.113249 4.226167 12 6 0 -0.106922 10.393141 5.136781 13 6 0 -0.065876 9.168159 4.181988 14 6 0 -1.361321 8.310562 4.364272 15 6 0 -1.360251 7.093002 3.428841 16 6 0 -1.492471 7.854037 5.793643 17 6 0 -2.205975 7.239949 8.036168 18 6 0 -0.887111 7.011712 7.763653 19 6 0 2.993961 4.749283 11.278830 20 6 0 0.112629 6.436725 8.682844 21 6 0 -0.104843 6.412644 10.065341 22 6 0 0.834275 5.857803 10.919753 23 6 0 2.016935 5.323378 10.396750 24 6 0 2.249899 5.351651 9.017930 25 6 0 1.301819 5.905299 8.171677 26 6 0 0.050676 9.656702 2.740778 27 6 0 1.176476 9.341458 1.982420 28 6 0 1.295303 9.822040 0.688308 29 6 0 0.326975 10.619192 0.100287 30 6 0 -0.801756 10.940562 0.845822 31 6 0 -0.918484 10.458268 2.137926 32 1 0 4.028406 11.781742 6.042110 33 1 0 0.857917 12.485110 3.442031 34 1 0 0.938955 7.978521 5.313696 35 1 0 -2.220448 8.942255 4.126645 36 1 0 -2.753890 7.027083 8.941803 37 1 0 -1.006062 6.846820 10.484556 38 1 0 0.661441 5.844398 11.989762 39 1 0 3.168344 4.939351 8.616000 40 1 0 1.476621 5.924609 7.102457 41 1 0 1.956728 8.728777 2.413416 42 1 0 0.456138 10.978327 -0.913419 43 1 0 -1.591111 11.560460 0.437690 44 1 0 -0.943937 11.045955 4.885517 45 1 0 -0.221658 10.056379 6.167668 46 1 0 -0.473676 6.482267 3.610623 47 1 0 -2.250297 6.481975 3.596794 48 1 0 -1.354225 7.413452 2.384614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886451 0.000000 3 F 8.726438 5.419547 0.000000 4 O 4.656054 4.243227 4.784641 0.000000 5 N 5.459578 3.888369 5.519192 2.832980 0.000000 6 N 5.960151 5.195715 6.135349 3.098929 1.351925 7 N 7.649173 5.320050 5.424921 4.431731 2.190402 8 N 2.553791 5.242019 7.434832 2.780604 4.359853 9 N 9.350755 12.650788 13.168945 9.009424 10.095266 10 C 7.239748 5.847001 6.033099 4.034642 2.081782 11 C 6.608365 4.013588 5.061424 3.746290 1.345861 12 C 4.091772 3.024430 5.797188 2.419667 1.445401 13 C 4.033891 2.886153 4.877742 1.402122 2.487120 14 C 2.847315 2.997612 5.891646 2.439631 3.844844 15 C 3.720382 3.815133 5.636179 2.944709 5.042361 16 C 1.735116 4.209539 7.182100 2.950092 4.268557 17 C 1.718878 6.304906 9.546343 4.999041 5.921717 18 C 2.540448 6.319910 8.804309 4.095517 5.323782 19 C 8.194163 11.537918 12.271640 7.979221 9.101565 20 C 3.987053 7.603538 9.503052 4.766108 6.015187 21 C 4.706208 8.672681 10.838115 6.074570 6.981130 22 C 6.080259 9.898011 11.634335 6.957540 7.881513 23 C 6.762722 10.174953 11.228914 6.763084 7.935210 24 C 6.292410 9.285158 9.945493 5.617201 7.098089 25 C 4.975428 7.970393 9.011701 4.487521 6.090116 26 C 5.259651 2.375615 3.621336 2.354911 2.986446 27 C 6.427762 3.624193 2.346234 2.640917 3.600636 28 C 7.597044 4.077290 1.342263 4.025414 4.604510 29 C 7.835341 3.615372 2.349358 4.938394 5.082567 30 C 6.912110 2.342801 3.606434 4.791332 4.665592 31 C 5.588157 1.356026 4.063822 3.681327 3.656155 32 H 8.031819 6.921990 6.678389 4.766109 3.123132 33 H 6.782293 3.395227 4.818217 4.214584 2.134648 34 H 4.155579 4.786571 5.732837 0.972481 3.190453 35 H 2.843416 2.271464 6.225969 3.355772 4.121956 36 H 2.455863 7.214275 10.624905 6.061840 6.846694 37 H 4.433987 8.670272 11.353877 6.571973 7.222954 38 H 6.780588 10.751075 12.671876 7.974065 8.718134 39 H 7.115264 9.735184 9.797358 5.807153 7.433975 40 H 4.912883 7.366737 8.021918 3.650998 5.615908 41 H 6.573621 4.512091 2.588929 2.240880 3.710273 42 H 8.869804 4.502199 2.592352 5.981274 6.044434 43 H 7.347684 2.554065 4.505233 5.760736 5.401298 44 H 4.135065 2.330427 6.127804 3.358908 2.077030 45 H 3.528564 3.861671 6.737917 2.719157 2.041214 46 H 4.214376 4.655926 5.523087 2.601613 5.155401 47 H 3.473390 4.392226 6.613751 3.931063 5.953212 48 H 4.613674 3.484738 4.916316 3.335423 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441854 6.403652 0.000000 9 N 9.104487 11.182802 7.626750 0.000000 10 C 1.319753 1.359458 5.723220 9.871051 0.000000 11 C 2.204434 1.319378 5.634050 11.260287 2.086134 12 C 2.432264 3.600478 3.344657 9.971313 3.469394 13 C 3.305761 4.368193 2.961317 9.982309 4.271645 14 C 4.623509 5.865007 2.476135 10.041739 5.719102 15 C 5.743370 6.869819 3.183139 10.375428 6.752334 16 C 4.730895 6.420692 1.301997 8.886629 5.989502 17 C 6.040611 8.046839 2.304972 7.760694 7.359082 18 C 5.239332 7.352347 1.379460 6.863598 6.542288 19 C 8.177765 10.315001 6.484462 1.159420 9.030446 20 C 5.602577 7.831833 2.463179 5.388915 6.823725 21 C 6.480081 8.736914 3.725847 4.831307 7.663524 22 C 7.191409 9.445594 4.870805 3.508375 8.264740 23 C 7.127154 9.330682 5.081004 2.595465 8.101529 24 C 6.334614 8.483967 4.247694 3.511230 7.305399 25 C 5.522190 7.695640 2.868430 4.834147 6.626469 26 C 4.020078 4.286167 4.427753 11.329731 4.613336 27 C 4.367162 4.326199 5.198899 11.513029 4.689759 28 C 5.435730 4.868508 6.550222 12.830372 5.513574 29 C 6.128903 5.347156 7.216629 13.909480 6.199155 30 C 5.887660 5.310899 6.686543 13.767509 6.141307 31 C 4.901475 4.801182 5.354351 12.542144 5.398357 32 H 2.098379 2.150394 6.350469 9.574565 1.080539 33 H 3.232474 2.146914 6.115699 12.202389 3.146021 34 H 3.212637 4.941390 1.960329 8.143959 4.318735 35 H 5.104882 6.114246 3.317386 10.935158 6.144801 36 H 6.909161 8.944464 3.347115 7.715659 8.216978 37 H 6.837634 9.056058 4.064110 5.635126 8.049689 38 H 8.006607 10.246833 5.828342 3.487885 9.050159 39 H 6.605190 8.632578 4.888551 3.493142 7.450436 40 H 5.141934 7.194421 2.523618 5.648773 6.215465 41 H 4.151513 4.379164 4.951118 10.715897 4.479030 42 H 7.066637 6.056308 8.291729 14.913557 7.010247 43 H 6.685226 5.999164 7.442730 14.673228 6.918232 44 H 3.256680 3.977605 4.043270 10.887892 4.123886 45 H 2.505022 4.191719 2.731815 9.124702 3.742353 46 H 5.631642 6.881587 3.003825 9.653053 6.619972 47 H 6.647477 7.870041 3.484807 10.568187 7.721675 48 H 6.080344 6.861180 4.186360 11.334219 6.941880 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336620 1.553672 0.000000 14 C 4.762018 2.550965 1.564251 0.000000 15 C 5.833507 3.921583 2.559085 1.535411 0.000000 16 C 5.437221 2.966187 2.521809 1.506225 2.487759 17 C 7.211974 4.770230 4.811728 3.916947 4.686609 18 C 6.651787 4.352381 4.260636 3.669834 4.361315 19 C 10.305080 8.899066 8.902485 8.914163 9.277635 20 C 7.349464 5.317518 5.267856 4.932936 5.495874 21 C 8.317095 6.335224 6.496786 6.138649 6.788378 22 C 9.185873 7.409312 7.560834 7.335598 7.902875 23 C 9.189333 7.607926 7.598929 7.531711 7.942840 24 C 8.321051 6.784876 6.581405 6.591858 6.877747 25 C 7.358375 5.597846 5.332398 5.232011 5.567024 26 C 3.216628 2.511576 1.526219 2.538023 3.006111 27 C 3.580928 3.564147 2.532108 3.629929 3.685468 28 C 4.220038 4.699075 3.806069 4.780683 4.691496 29 C 4.542604 5.060202 4.349725 5.134364 5.134201 30 C 4.255371 4.381186 3.848757 4.428262 4.667721 31 C 3.599634 3.107412 2.563105 3.124958 3.631341 32 H 3.129124 4.455196 5.201347 6.626718 7.605990 33 H 1.080602 2.859970 3.521803 4.816887 5.830547 34 H 4.312245 2.637337 1.925016 2.510564 3.102124 35 H 4.890812 2.755438 2.167089 1.092521 2.155599 36 H 8.137382 5.728436 5.870730 4.953822 5.686768 37 H 8.555230 6.479471 6.781957 6.302906 7.068888 38 H 10.013894 8.261041 8.516908 8.265690 8.884573 39 H 8.573967 7.250942 6.928453 7.068247 7.214777 40 H 6.824438 5.132180 4.629153 4.609159 4.786277 41 H 3.866226 3.800720 2.722467 3.871717 3.835257 42 H 5.366260 6.104458 5.432529 6.186611 6.103298 43 H 4.921795 5.064277 4.697787 5.102224 5.381306 44 H 2.748702 1.090823 2.189078 2.815721 4.233328 45 H 3.312153 1.090551 2.180855 2.756619 4.192753 46 H 5.999105 4.214096 2.776108 2.167617 1.091814 47 H 6.795984 4.718351 3.511372 2.173253 1.092585 48 H 5.799667 4.243670 2.823010 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614953 5.704189 0.000000 20 C 3.596193 2.537574 1.474789 4.229501 0.000000 21 C 4.717047 3.035907 2.503715 3.720471 1.399704 22 C 5.972914 4.412314 3.775664 2.453975 2.420679 23 C 6.317338 5.203707 4.268156 1.436046 2.793456 24 C 5.537445 4.938050 3.764285 2.455228 2.420246 25 C 4.154598 3.755566 2.486373 3.722112 1.399242 26 C 3.866637 6.242942 5.753668 10.278327 6.758716 27 C 4.884784 7.246046 6.565727 10.526849 7.380035 28 C 6.140778 8.539156 7.919683 11.864967 8.761945 29 C 6.585649 8.989624 8.556583 12.904591 9.549831 30 C 5.872363 8.207767 7.956101 12.711690 9.085128 31 C 4.525013 6.841380 6.597617 11.465420 7.750610 32 H 6.780021 7.966910 7.062521 8.828861 7.132740 33 H 5.700986 7.616118 7.188855 11.217001 8.037695 34 H 2.481467 4.224681 3.204923 7.087584 3.796197 35 H 2.119682 4.264086 4.328119 9.794122 5.699112 36 H 3.490837 1.079674 2.207518 6.609679 2.938114 37 H 4.822421 2.754804 2.728488 4.585926 2.160050 38 H 6.860750 5.079424 4.649799 2.673079 3.404079 39 H 6.179344 5.874713 4.633345 2.675294 3.403526 40 H 3.775075 4.020379 2.684437 4.596281 2.149502 41 H 4.907960 7.152625 6.297680 9.772808 6.925310 42 H 7.651336 10.057705 9.634830 13.924528 10.622260 43 H 6.514102 8.762519 8.651963 13.599460 9.855859 44 H 3.363618 5.099513 4.956008 9.799468 6.064737 45 H 2.570053 3.919322 3.501427 8.039244 4.420379 46 H 2.772232 4.812525 4.207007 8.592388 5.106198 47 H 2.698703 4.503835 4.416063 9.461402 5.608330 48 H 3.440160 5.718010 5.414208 10.252394 6.540134 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787969 2.408521 1.386191 0.000000 26 C 8.012323 9.052143 9.014309 7.922921 6.718114 27 C 8.692142 9.598379 9.362280 8.158995 7.080240 28 C 10.075372 10.982267 10.724390 9.501486 8.446402 29 C 10.825148 11.831696 11.701229 10.534182 9.397790 30 C 10.295011 11.401540 11.433197 10.360110 9.134936 31 C 8.937169 10.067618 10.158344 9.135133 7.878162 32 H 7.880186 8.311854 8.044834 7.305112 6.819231 33 H 9.037145 9.991901 10.049967 9.160486 8.115450 34 H 5.110735 5.994688 5.835175 4.726560 3.549363 35 H 6.792851 8.061730 8.388439 7.536651 6.163745 36 H 2.942333 4.260802 5.270697 5.277383 4.277881 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405552 3.871895 39 H 3.871037 3.405687 2.155060 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256300 9.047660 8.679515 7.423647 6.446588 42 H 11.903501 12.899098 12.741054 11.554599 10.439816 43 H 11.018197 12.176881 12.292357 11.266019 10.008219 44 H 7.000159 8.154200 8.478699 7.726741 6.501432 45 H 5.336881 6.428479 6.730359 6.030510 4.854740 46 H 6.465622 7.451448 7.321044 6.159150 4.928335 47 H 6.815414 7.970564 8.111166 7.135692 5.820621 48 H 7.845771 8.947523 8.940215 7.825702 6.543637 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.589001 5.528976 6.322459 7.096294 7.144191 33 H 3.023787 3.480588 3.855676 3.864040 3.446802 34 H 3.197692 3.607133 4.991969 5.875994 5.636103 35 H 2.754825 4.036850 4.995666 5.051044 4.095084 36 H 7.296108 8.320884 9.608742 10.028329 9.201687 37 H 8.305313 9.125404 10.493554 11.128380 10.474047 38 H 10.022495 10.613274 11.997762 12.816792 12.340958 39 H 8.154231 8.206733 9.497223 10.623152 10.590179 40 H 5.914904 6.162769 7.507606 8.508302 8.336442 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742113 3.978622 4.912100 4.969484 4.043570 45 H 3.460850 4.470144 5.690296 6.118078 5.425895 46 H 3.332958 3.680899 4.777373 5.484310 5.256249 47 H 4.013244 4.746116 5.673323 5.998705 5.435542 48 H 2.670723 3.206776 3.962164 4.280345 3.887622 31 32 33 34 35 31 C 0.000000 32 H 6.439407 0.000000 33 H 2.994058 4.160185 0.000000 34 H 4.436749 4.953764 4.880475 0.000000 35 H 2.819292 7.125999 4.743085 3.509943 0.000000 36 H 7.838016 8.775792 8.548843 5.263602 5.209433 37 H 9.094859 8.332745 9.212052 5.639294 6.803574 38 H 10.992845 9.053346 10.825958 7.014368 8.929200 39 H 9.440660 7.360905 9.436446 5.011182 8.075681 40 H 7.137028 6.476261 7.538017 2.776204 5.624052 41 H 3.366582 5.174927 4.046661 3.163916 4.519903 42 H 3.386850 7.860405 4.626204 6.928846 6.059038 43 H 2.134960 7.939613 3.984818 6.557968 4.567215 44 H 2.809854 5.157837 2.720570 3.624607 2.575057 45 H 4.109246 4.588647 3.807009 2.528593 3.066302 46 H 4.263247 7.366499 6.151072 2.671097 3.060888 47 H 4.439924 8.572584 6.761847 3.919022 2.516866 48 H 3.085713 7.837853 5.633242 3.762645 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338265 0.000000 38 H 4.727926 2.459891 0.000000 39 H 6.287895 4.955361 4.299528 0.000000 40 H 4.742980 4.295670 4.955472 2.474565 0.000000 41 H 8.228336 8.801317 10.084831 7.368841 5.484612 42 H 11.092430 12.211520 13.888537 11.603238 9.530778 43 H 9.706879 11.113064 13.084255 11.548863 9.251644 44 H 5.990052 6.998988 8.950069 8.253362 6.082936 45 H 4.825418 5.436182 7.239988 6.608359 4.563935 46 H 5.823889 6.904150 8.479702 6.379553 4.038260 47 H 5.396283 7.008744 8.906550 7.545448 5.146867 48 H 6.716030 8.127198 9.938999 8.087334 5.699858 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460320 5.965940 4.524015 0.000000 45 H 4.538975 7.172949 6.080321 1.773376 0.000000 46 H 3.519513 6.445624 6.091322 4.761696 4.401848 47 H 4.914016 6.919826 6.017099 4.919075 4.847797 48 H 3.562767 5.182931 4.587407 4.429213 4.751764 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5816391901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5391883918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000083 0.000006 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2956 903. Iteration 1 A^-1*A deviation from unit magnitude is 1.10D-14 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3672 3474. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000041 0.000000306 0.000000216 2 9 0.000000214 0.000000999 0.000000704 3 9 -0.000000167 0.000000803 -0.000000026 4 8 0.000000030 0.000000073 -0.000000008 5 7 0.000000613 0.000000066 0.000000467 6 7 0.000000496 -0.000000474 0.000000523 7 7 0.000000761 -0.000000117 0.000000658 8 7 0.000000054 -0.000000102 -0.000000152 9 7 0.000000022 -0.000002073 -0.000001142 10 6 0.000000498 -0.000000543 0.000000384 11 6 0.000000360 0.000000050 0.000000668 12 6 0.000000157 0.000000116 0.000000423 13 6 -0.000000086 0.000000294 0.000000143 14 6 -0.000000113 0.000000673 0.000000059 15 6 -0.000000469 0.000000707 -0.000000200 16 6 -0.000000144 0.000000213 0.000000015 17 6 0.000000061 -0.000000172 -0.000000101 18 6 -0.000000117 -0.000000269 -0.000000210 19 6 -0.000000439 -0.000001775 -0.000001181 20 6 -0.000000155 -0.000000642 -0.000000421 21 6 -0.000000061 -0.000000853 -0.000000504 22 6 -0.000000049 -0.000001278 -0.000000448 23 6 -0.000000077 -0.000001374 -0.000000791 24 6 -0.000000139 -0.000001166 -0.000001057 25 6 -0.000000245 -0.000000772 -0.000000696 26 6 -0.000000120 0.000000650 0.000000274 27 6 -0.000000120 0.000000633 0.000000043 28 6 -0.000000299 0.000000925 0.000000299 29 6 -0.000000149 0.000001218 0.000000482 30 6 0.000000043 0.000001252 0.000000533 31 6 0.000000002 0.000000898 0.000000557 32 1 0.000000619 -0.000000804 0.000000412 33 1 0.000000535 0.000000386 0.000000886 34 1 -0.000000194 -0.000000111 -0.000000165 35 1 0.000000025 0.000000743 0.000000323 36 1 0.000000033 -0.000000203 -0.000000070 37 1 0.000000185 -0.000000898 -0.000000267 38 1 0.000000076 -0.000001481 -0.000000628 39 1 -0.000000368 -0.000001212 -0.000001057 40 1 -0.000000304 -0.000000591 -0.000000638 41 1 -0.000000212 0.000000362 -0.000000110 42 1 -0.000000129 0.000001396 0.000000536 43 1 0.000000118 0.000001446 0.000000841 44 1 0.000000440 0.000000320 0.000000756 45 1 0.000000322 -0.000000046 0.000000353 46 1 -0.000000497 0.000000522 -0.000000371 47 1 -0.000000488 0.000000908 -0.000000227 48 1 -0.000000479 0.000000999 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000205 RMS 0.000000049 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= -8.88D-10 DEPred=-8.42D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00025 0.00251 0.00328 0.00584 Eigenvalues --- 0.00749 0.00837 0.01042 0.01093 0.01651 Eigenvalues --- 0.01748 0.01830 0.01960 0.02027 0.02033 Eigenvalues --- 0.02106 0.02140 0.02149 0.02176 0.02179 Eigenvalues --- 0.02208 0.02215 0.02223 0.02245 0.02247 Eigenvalues --- 0.02268 0.02273 0.02295 0.02423 0.02537 Eigenvalues --- 0.02643 0.03008 0.03072 0.03741 0.04341 Eigenvalues --- 0.04588 0.04790 0.05317 0.05518 0.05622 Eigenvalues --- 0.05709 0.05779 0.06285 0.06612 0.06867 Eigenvalues --- 0.08126 0.08518 0.08973 0.09675 0.12079 Eigenvalues --- 0.12828 0.14186 0.14388 0.14947 0.15578 Eigenvalues --- 0.15809 0.15950 0.15984 0.15994 0.16003 Eigenvalues --- 0.16028 0.16035 0.16071 0.16837 0.17503 Eigenvalues --- 0.17936 0.18563 0.20065 0.20155 0.21301 Eigenvalues --- 0.21854 0.22049 0.22739 0.22931 0.23440 Eigenvalues --- 0.24066 0.24340 0.24657 0.24872 0.25128 Eigenvalues --- 0.25442 0.25585 0.26064 0.26438 0.27100 Eigenvalues --- 0.28391 0.29686 0.30052 0.30719 0.30754 Eigenvalues --- 0.32020 0.32773 0.33230 0.34409 0.34583 Eigenvalues --- 0.34640 0.34704 0.35008 0.35345 0.35459 Eigenvalues --- 0.35504 0.35513 0.35553 0.35624 0.35760 Eigenvalues --- 0.35856 0.35992 0.36161 0.36550 0.37459 Eigenvalues --- 0.38241 0.39752 0.40556 0.42382 0.42500 Eigenvalues --- 0.43222 0.44927 0.45586 0.45775 0.45952 Eigenvalues --- 0.46442 0.47312 0.47592 0.48054 0.48171 Eigenvalues --- 0.49056 0.49926 0.50871 0.51274 0.52634 Eigenvalues --- 0.53407 0.54169 0.54304 0.58034 0.60661 Eigenvalues --- 0.65318 0.66325 1.26571 Eigenvalue 1 is 1.69D-05 Eigenvector: D19 D34 D37 D18 D33 1 -0.26964 0.26956 0.25228 -0.24903 0.24053 D35 D36 D38 D17 D31 1 0.22604 0.22325 0.20876 -0.19939 0.19921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.51709981D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.51771 0.01647 0.07848 0.10845 0.27890 Iteration 1 RMS(Cart)= 0.00009938 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 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00001 0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00002 0.00002 1.83774 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 -0.00001 -0.00001 2.54330 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00001 0.00001 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 -0.00001 -0.00001 2.95600 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90151 0.00000 0.00000 0.00001 0.00001 2.90152 R24 2.84635 0.00000 0.00000 -0.00001 -0.00001 2.84634 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 -0.00001 -0.00001 2.78693 R32 2.71373 0.00000 0.00000 -0.00001 -0.00001 2.71372 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64418 0.00000 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-0.00866 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000516 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-3.758561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989302 7.925602 6.668322 2 9 0 -2.028196 10.802317 2.837250 3 9 0 2.391099 9.503570 -0.018370 4 8 0 1.075385 8.397787 4.446981 5 7 0 1.119890 11.156052 5.091839 6 7 0 2.129577 10.893344 5.951616 7 7 0 2.733775 12.507323 4.485770 8 7 0 -0.506269 7.357837 6.483783 9 7 0 3.781090 4.284639 11.992017 10 6 0 3.068761 11.728198 5.548255 11 6 0 1.501692 12.113197 4.226141 12 6 0 -0.106882 10.393036 5.136869 13 6 0 -0.065836 9.168093 4.182023 14 6 0 -1.361299 8.310517 4.364251 15 6 0 -1.360219 7.092939 3.428833 16 6 0 -1.492513 7.854000 5.793613 17 6 0 -2.206022 7.239991 8.036147 18 6 0 -0.887165 7.011713 7.763635 19 6 0 2.993949 4.749375 11.278796 20 6 0 0.112577 6.436745 8.682823 21 6 0 -0.104902 6.412641 10.065317 22 6 0 0.834232 5.857830 10.919726 23 6 0 2.016913 5.323451 10.396725 24 6 0 2.249881 5.351744 9.017909 25 6 0 1.301787 5.905364 8.171659 26 6 0 0.050709 9.656700 2.740829 27 6 0 1.176498 9.341472 1.982449 28 6 0 1.295314 9.822107 0.688355 29 6 0 0.326995 10.619297 0.100376 30 6 0 -0.801728 10.940648 0.845930 31 6 0 -0.918452 10.458305 2.138015 32 1 0 4.028492 11.781683 6.041838 33 1 0 0.857763 12.485075 3.442073 34 1 0 0.938938 7.978346 5.313692 35 1 0 -2.220402 8.942229 4.126584 36 1 0 -2.753948 7.027173 8.941786 37 1 0 -1.006141 6.846772 10.484539 38 1 0 0.661388 5.844409 11.989734 39 1 0 3.168338 4.939476 8.615977 40 1 0 1.476597 5.924683 7.102440 41 1 0 1.956748 8.728766 2.413415 42 1 0 0.456156 10.978470 -0.913316 43 1 0 -1.591080 11.560568 0.437829 44 1 0 -0.943954 11.045816 4.885706 45 1 0 -0.221512 10.056218 6.167751 46 1 0 -0.473646 6.482212 3.610644 47 1 0 -2.250266 6.481912 3.596786 48 1 0 -1.354173 7.413369 2.384600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886341 0.000000 3 F 8.726429 5.419546 0.000000 4 O 4.656071 4.243255 4.784686 0.000000 5 N 5.459539 3.888283 5.519140 2.832993 0.000000 6 N 5.960208 5.195637 6.135193 3.098879 1.351925 7 N 7.649138 5.319871 5.424687 4.431709 2.190406 8 N 2.553795 5.241937 7.434843 2.780591 4.359854 9 N 9.350751 12.650600 13.168853 9.009239 10.095085 10 C 7.239780 5.846861 6.032869 4.034600 2.081770 11 C 6.608269 4.013419 5.061331 3.746302 1.345858 12 C 4.091690 3.024435 5.797202 2.419653 1.445402 13 C 4.033872 2.886167 4.877743 1.402126 2.487105 14 C 2.847332 2.997591 5.891624 2.439649 3.844834 15 C 3.720420 3.815186 5.636199 2.944727 5.042362 16 C 1.735114 4.209467 7.182108 2.950123 4.268570 17 C 1.718877 6.304786 9.546337 4.999023 5.921670 18 C 2.540449 6.319802 8.804315 4.095485 5.323749 19 C 8.194156 11.537753 12.271583 7.979066 9.101431 20 C 3.987050 7.603411 9.503044 4.766031 6.015123 21 C 4.706208 8.672558 10.838109 6.074503 6.981084 22 C 6.080258 9.897872 11.634311 6.957440 7.881435 23 C 6.762719 10.174800 11.228874 6.762949 7.935093 24 C 6.292404 9.285001 9.945448 5.617046 7.097950 25 C 4.975423 7.970249 9.011674 4.487389 6.090000 26 C 5.259616 2.375622 3.621334 2.354947 2.986378 27 C 6.427751 3.624199 2.346233 2.640962 3.600585 28 C 7.597017 4.077288 1.342264 4.025459 4.604438 29 C 7.835288 3.615370 2.349356 4.938438 5.082469 30 C 6.912035 2.342801 3.606432 4.791374 4.665486 31 C 5.588084 1.356025 4.063822 3.681364 3.656059 32 H 8.031891 6.921851 6.678096 4.766043 3.123120 33 H 6.782137 3.395032 4.818211 4.214631 2.134652 34 H 4.155584 4.786592 5.732884 0.972490 3.190577 35 H 2.843444 2.271399 6.225889 3.355784 4.121927 36 H 2.455851 7.214139 10.624898 6.061819 6.846631 37 H 4.433995 8.670177 11.353894 6.571948 7.222957 38 H 6.780585 10.750939 12.671855 7.973974 8.718069 39 H 7.115255 9.735018 9.797296 5.806970 7.433808 40 H 4.912881 7.366596 8.021888 3.650847 5.615780 41 H 6.573639 4.512098 2.588930 2.240924 3.710257 42 H 8.869747 4.502197 2.592347 5.981317 6.044333 43 H 7.347588 2.554062 4.505232 5.760774 5.401185 44 H 4.134840 2.330460 6.127892 3.358909 2.077040 45 H 3.528564 3.861737 6.737896 2.719078 2.041220 46 H 4.214416 4.655972 5.523143 2.601611 5.155393 47 H 3.473435 4.392279 6.613777 3.931076 5.953211 48 H 4.613709 3.484849 4.916327 3.335453 5.240020 6 7 8 9 10 6 N 0.000000 7 N 2.262452 0.000000 8 N 4.441924 6.403681 0.000000 9 N 9.104335 11.182716 7.626705 0.000000 10 C 1.319753 1.359458 5.723295 9.870970 0.000000 11 C 2.204438 1.319383 5.634030 11.260142 2.086125 12 C 2.432256 3.600481 3.344566 9.971052 3.469381 13 C 3.305720 4.368127 2.961267 9.982132 4.271584 14 C 4.623520 5.864944 2.476103 10.041646 5.719077 15 C 5.743360 6.869749 3.183099 10.375342 6.752292 16 C 4.730974 6.420699 1.301995 8.886587 5.989561 17 C 6.040669 8.046835 2.304969 7.760703 7.359140 18 C 5.239390 7.352369 1.379458 6.863582 6.542361 19 C 8.177673 10.314972 6.484424 1.159419 9.030430 20 C 5.602594 7.831849 2.463161 5.388906 6.823783 21 C 6.480133 8.736966 3.725839 4.831304 7.663624 22 C 7.191414 9.445624 4.870786 3.508376 8.264808 23 C 7.127088 9.330664 5.080973 2.595458 8.101532 24 C 6.334505 8.483911 4.247655 3.511215 7.305357 25 C 5.522117 7.695598 2.868392 4.834131 6.626451 26 C 4.019967 4.285990 4.427718 11.329574 4.613176 27 C 4.367030 4.326007 5.198895 11.512901 4.689573 28 C 5.435573 4.868256 6.550214 12.830253 5.513341 29 C 6.128737 5.346860 7.216601 13.909342 6.198898 30 C 5.887514 5.310620 6.686495 13.767350 6.141074 31 C 4.901356 4.800957 5.354296 12.541977 5.398170 32 H 2.098372 2.150394 6.350573 9.574524 1.080540 33 H 3.232480 2.146909 6.115647 12.202234 3.146010 34 H 3.212753 4.941511 1.960297 8.143790 4.318861 35 H 5.104891 6.114145 3.317369 10.935085 6.144756 36 H 6.909213 8.944453 3.347116 7.715706 8.217034 37 H 6.837753 9.056160 4.064125 5.635121 8.049847 38 H 8.006634 10.246887 5.828326 3.487897 9.050252 39 H 6.605028 8.632483 4.888503 3.493124 7.450341 40 H 5.141826 7.194346 2.523574 5.648751 6.215406 41 H 4.151401 4.379031 4.951141 10.715787 4.478883 42 H 7.066461 6.055994 8.291701 14.913422 7.009972 43 H 6.685083 5.998878 7.442669 14.673057 6.917997 44 H 3.256687 3.977643 4.043094 10.887571 4.123894 45 H 2.505017 4.191741 2.731707 9.124364 3.742351 46 H 5.631607 6.881522 3.003783 9.652954 6.619921 47 H 6.647479 7.869976 3.484755 10.568120 7.721645 48 H 6.080324 6.861093 4.186326 11.334122 6.941817 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336574 1.553673 0.000000 14 C 4.761949 2.550958 1.564247 0.000000 15 C 5.833457 3.921592 2.559099 1.535417 0.000000 16 C 5.437186 2.966142 2.521799 1.506220 2.487750 17 C 7.211894 4.770105 4.811678 3.916938 4.686614 18 C 6.651739 4.352251 4.260575 3.669809 4.361294 19 C 10.304982 8.898839 8.902333 8.914081 9.277553 20 C 7.349406 5.317349 5.267760 4.932889 5.495829 21 C 8.317058 6.335073 6.496706 6.138617 6.788339 22 C 9.185815 7.409131 7.560728 7.335549 7.902822 23 C 9.189244 7.607712 7.598792 7.531641 7.942772 24 C 8.320942 6.784647 6.581251 6.591774 6.877671 25 C 7.358279 5.597634 5.332259 5.231935 5.566957 26 C 3.216502 2.511580 1.526224 2.538005 3.006149 27 C 3.580833 3.564157 2.532110 3.629912 3.685493 28 C 4.219907 4.699083 3.806071 4.780659 4.691527 29 C 4.542421 5.060208 4.349730 5.134339 5.134249 30 C 4.255167 4.381193 3.848767 4.428238 4.667779 31 C 3.599449 3.107416 2.563117 3.124937 3.631399 32 H 3.129117 4.455179 5.201277 6.626699 7.605940 33 H 1.080602 2.859982 3.521779 4.816802 5.830501 34 H 4.312361 2.637373 1.925031 2.510550 3.102057 35 H 4.890698 2.755447 2.167082 1.092523 2.155608 36 H 8.137286 5.728298 5.870676 4.953814 5.686779 37 H 8.555232 6.479370 6.781918 6.302904 7.068872 38 H 10.013850 8.260872 8.516811 8.265648 8.884523 39 H 8.573835 7.250695 6.928278 7.068147 7.214687 40 H 6.824327 5.131964 4.629001 4.609071 4.786203 41 H 3.866190 3.800732 2.722468 3.871709 3.835268 42 H 5.366076 6.104464 5.432534 6.186585 6.103346 43 H 4.921580 5.064282 4.697797 5.102198 5.381367 44 H 2.748729 1.090823 2.189088 2.815662 4.233319 45 H 3.312165 1.090552 2.180852 2.756664 4.192773 46 H 5.999065 4.214075 2.776102 2.167614 1.091813 47 H 6.795928 4.718352 3.511382 2.173261 1.092586 48 H 5.799623 4.243718 2.823048 2.173464 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432090 0.000000 18 C 2.226405 1.365927 0.000000 19 C 7.736554 6.614956 5.704172 0.000000 20 C 3.596174 2.537576 1.474782 4.229491 0.000000 21 C 4.717037 3.035909 2.503710 3.720466 1.399702 22 C 5.972895 4.412317 3.775655 2.453973 2.420674 23 C 6.317309 5.203713 4.268145 1.436041 2.793453 24 C 5.537408 4.938056 3.764274 2.455218 2.420243 25 C 4.154564 3.755571 2.486364 3.722099 1.399241 26 C 3.866620 6.242892 5.753619 10.278199 6.758641 27 C 4.884789 7.246028 6.565713 10.526754 7.379999 28 C 6.140772 8.539128 7.919665 11.864881 8.761910 29 C 6.585623 8.989569 8.556540 12.904484 9.549771 30 C 5.872321 8.207687 7.956033 12.711559 9.085043 31 C 4.524969 6.841297 6.597543 11.465280 7.750515 32 H 6.780104 7.967020 7.062640 8.828894 7.132851 33 H 5.700912 7.615983 7.188766 11.216888 8.037603 34 H 2.481480 4.224654 3.204879 7.087439 3.796110 35 H 2.119682 4.264095 4.328112 9.794061 5.699085 36 H 3.490825 1.079675 2.207523 6.609713 2.938135 37 H 4.822432 2.754806 2.728494 4.585918 2.160053 38 H 6.860733 5.079422 4.649788 2.673083 3.404073 39 H 6.179298 5.874718 4.633332 2.675285 3.403522 40 H 3.775038 4.020389 2.684434 4.596265 2.149505 41 H 4.907990 7.152637 6.297695 9.772733 6.925302 42 H 7.651308 10.057649 9.634788 13.924425 10.622203 43 H 6.514045 8.762419 8.651879 13.599317 9.855757 44 H 3.363466 5.099255 4.955773 9.799176 6.064479 45 H 2.570057 3.919225 3.501279 8.038940 4.420158 46 H 2.772228 4.812529 4.206983 8.592293 5.106147 47 H 2.698678 4.503839 4.416034 9.461329 5.608283 48 H 3.440154 5.718014 5.414188 10.252305 6.540089 21 22 23 24 25 21 C 0.000000 22 C 1.385570 0.000000 23 C 2.407959 1.399223 0.000000 24 C 2.787036 2.424271 1.398645 0.000000 25 C 2.412892 2.787963 2.408515 1.386187 0.000000 26 C 8.012256 9.052053 9.014197 7.922798 6.718008 27 C 8.692111 9.598324 9.362202 8.158908 7.080173 28 C 10.075339 10.982214 10.724320 9.501411 8.446345 29 C 10.825088 11.831618 11.701137 10.534088 9.397712 30 C 10.294926 11.401437 11.433080 10.359991 9.134833 31 C 8.937079 10.067508 10.158218 9.135001 7.878045 32 H 7.880352 8.311987 8.044890 7.305106 6.819251 33 H 9.037064 9.991808 10.049859 9.160369 8.115340 34 H 5.110673 5.994595 5.835043 4.726398 3.549210 35 H 6.792843 8.061705 8.388389 7.536583 6.163685 36 H 2.942349 4.260827 5.270734 5.277420 4.277914 37 H 1.084642 2.134097 3.386307 3.871407 3.400323 38 H 2.147898 1.083961 2.155580 3.405550 3.871889 39 H 3.871034 3.405684 2.155059 1.084010 2.148109 40 H 3.393801 3.871534 3.392010 2.143653 1.083587 41 H 8.256297 9.047632 8.679460 7.423581 6.446546 42 H 11.903443 12.899022 12.740966 11.554511 10.439745 43 H 11.018094 12.176762 12.292227 11.265889 10.008104 44 H 6.999907 8.153929 8.478416 7.726458 6.501161 45 H 5.336691 6.428245 6.730071 6.030196 4.854450 46 H 6.465572 7.451381 7.320964 6.159064 4.928263 47 H 6.815370 7.970511 8.111104 7.135627 5.820563 48 H 7.845734 8.947468 8.940141 7.825617 6.543566 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406044 1.385571 0.000000 29 C 2.823990 2.428311 1.385234 0.000000 30 C 2.442502 2.786112 2.381921 1.390371 0.000000 31 C 1.394715 2.379146 2.721584 2.393539 1.384111 32 H 5.588826 5.528755 6.322181 7.095998 7.143936 33 H 3.023704 3.480565 3.855620 3.863907 3.446610 34 H 3.197725 3.607177 4.992013 5.876033 5.636138 35 H 2.754765 4.036786 4.995584 5.050954 4.094997 36 H 7.296052 8.320863 9.608709 10.028265 9.201595 37 H 8.305279 9.125402 10.493546 11.128344 10.473986 38 H 10.022411 10.613224 11.997712 12.816716 12.340856 39 H 8.154090 8.206625 9.497131 10.623044 10.590049 40 H 5.914791 6.162695 7.507547 8.508225 8.336342 41 H 2.145052 1.081633 2.146793 3.402992 3.867638 42 H 3.906948 3.403544 2.146325 1.083171 2.163018 43 H 3.409398 3.869074 3.378799 2.163071 1.083478 44 H 2.742170 3.978694 4.912182 4.969569 4.043647 45 H 3.460854 4.470128 5.690285 6.118084 5.425924 46 H 3.333001 3.680945 4.777434 5.484385 5.256323 47 H 4.013281 4.746143 5.673359 5.998759 5.435605 48 H 2.670791 3.206806 3.962202 4.280418 3.887724 31 32 33 34 35 31 C 0.000000 32 H 6.439210 0.000000 33 H 2.993877 4.160175 0.000000 34 H 4.436780 4.953879 4.880589 0.000000 35 H 2.819213 7.125965 4.742933 3.509947 0.000000 36 H 7.837922 8.775909 8.548684 5.263574 5.209442 37 H 9.094796 8.332975 9.211999 5.639277 6.803599 38 H 10.992738 9.053512 10.825872 7.014290 8.929184 39 H 9.440515 7.360833 9.436319 5.010993 8.075594 40 H 7.136912 6.476226 7.537903 2.776010 5.623977 41 H 3.366590 5.174734 4.046697 3.163965 4.519857 42 H 3.386848 7.860083 4.626074 6.928885 6.058946 43 H 2.134958 7.939358 3.984599 6.557999 4.567128 44 H 2.809915 5.157845 2.720611 3.624615 2.575007 45 H 4.109279 4.588640 3.807033 2.528560 3.066415 46 H 4.263309 7.366433 6.151050 2.670989 3.060888 47 H 4.439982 8.572552 6.761785 3.918941 2.516891 48 H 3.085822 7.837770 5.633215 3.762597 2.474323 36 37 38 39 40 36 H 0.000000 37 H 2.338260 0.000000 38 H 4.727942 2.459877 0.000000 39 H 6.287934 4.955358 4.299527 0.000000 40 H 4.743015 4.295676 4.955466 2.474554 0.000000 41 H 8.228348 8.801344 10.084808 7.368748 5.484559 42 H 11.092365 12.211484 13.888463 11.603138 9.530709 43 H 9.706762 11.112984 13.084135 11.548725 9.251534 44 H 5.989772 6.998769 8.949803 8.253076 6.082680 45 H 4.825311 5.436069 7.239774 6.608022 4.563639 46 H 5.823903 6.904121 8.479637 6.379455 4.038184 47 H 5.396298 7.008716 8.906498 7.545373 5.146807 48 H 6.716041 8.127187 9.938949 8.087232 5.699777 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950670 2.521033 0.000000 44 H 4.460383 5.966029 4.524086 0.000000 45 H 4.538941 7.172956 6.080361 1.773377 0.000000 46 H 3.519542 6.445702 6.091396 4.761665 4.401805 47 H 4.914030 6.919883 6.017166 4.919043 4.847821 48 H 3.562766 5.183000 4.587516 4.429276 4.751821 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773574 1.772001 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327657 0.0729518 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5971363599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5546848494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000024 0.000002 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3670 3472. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3129 1507. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000778 -0.000001299 -0.000002230 2 9 0.000000632 0.000002116 0.000000900 3 9 -0.000000930 0.000001282 0.000000364 4 8 -0.000003806 -0.000002938 -0.000002356 5 7 -0.000004691 -0.000004359 0.000001303 6 7 -0.000000486 0.000008221 -0.000000195 7 7 -0.000007220 -0.000000292 0.000007968 8 7 -0.000002544 -0.000002254 0.000002227 9 7 -0.000001002 -0.000005555 -0.000000564 10 6 0.000011688 -0.000005449 -0.000000284 11 6 0.000005251 0.000002881 -0.000002617 12 6 0.000000486 0.000000403 -0.000000815 13 6 -0.000001932 0.000002288 0.000002322 14 6 -0.000005743 -0.000002937 -0.000001899 15 6 0.000000329 0.000003771 0.000000392 16 6 0.000003284 0.000004769 -0.000002423 17 6 -0.000001702 0.000000834 0.000002679 18 6 -0.000000156 -0.000000880 -0.000000815 19 6 0.000004855 0.000003083 0.000001343 20 6 0.000000546 -0.000002034 0.000000901 21 6 -0.000001436 0.000000218 0.000000542 22 6 0.000000417 -0.000002525 0.000001463 23 6 -0.000003646 -0.000003095 -0.000000804 24 6 0.000001525 -0.000002543 -0.000001821 25 6 -0.000000657 -0.000000241 -0.000003215 26 6 -0.000000057 -0.000000435 0.000000916 27 6 -0.000001799 0.000001439 0.000000754 28 6 0.000003198 -0.000000643 0.000000043 29 6 -0.000000319 0.000001356 -0.000000649 30 6 -0.000000619 0.000001352 0.000002334 31 6 0.000002962 -0.000003857 0.000002515 32 1 0.000000563 -0.000000180 -0.000000119 33 1 -0.000000285 -0.000000838 0.000000884 34 1 -0.000001087 0.000005987 -0.000006282 35 1 0.000001138 -0.000000943 0.000000624 36 1 0.000001240 -0.000000626 0.000000302 37 1 0.000000471 -0.000000669 -0.000001186 38 1 0.000000584 -0.000001800 -0.000000393 39 1 0.000000000 -0.000001348 -0.000000920 40 1 -0.000000827 -0.000000322 0.000000055 41 1 -0.000000555 0.000000348 -0.000000068 42 1 -0.000000139 0.000001517 0.000000215 43 1 0.000000018 0.000001733 0.000000542 44 1 0.000001431 0.000001008 -0.000000214 45 1 0.000000707 0.000000792 -0.000000892 46 1 -0.000000028 -0.000000556 -0.000000562 47 1 0.000000027 0.000001802 -0.000000485 48 1 -0.000000464 0.000001416 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011688 RMS 0.000002528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008279 RMS 0.000001978 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= 2.98D-09 DEPred=-3.76D-11 R=-7.92D+01 Trust test=-7.92D+01 RLast= 5.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00034 0.00265 0.00302 0.00572 Eigenvalues --- 0.00755 0.00852 0.00951 0.01028 0.01582 Eigenvalues --- 0.01610 0.01824 0.01934 0.01986 0.02022 Eigenvalues --- 0.02108 0.02121 0.02130 0.02163 0.02180 Eigenvalues --- 0.02208 0.02216 0.02223 0.02235 0.02245 Eigenvalues --- 0.02262 0.02274 0.02293 0.02337 0.02363 Eigenvalues --- 0.02560 0.02834 0.02959 0.03677 0.04495 Eigenvalues --- 0.04669 0.05034 0.05308 0.05368 0.05548 Eigenvalues --- 0.05618 0.05821 0.05931 0.06426 0.06712 Eigenvalues --- 0.07257 0.08095 0.08197 0.08693 0.11436 Eigenvalues --- 0.12309 0.14009 0.14438 0.14822 0.15580 Eigenvalues --- 0.15779 0.15952 0.15977 0.15995 0.16002 Eigenvalues --- 0.16011 0.16027 0.16069 0.16184 0.17368 Eigenvalues --- 0.18211 0.19017 0.19248 0.21008 0.21497 Eigenvalues --- 0.22003 0.22619 0.22850 0.22982 0.23129 Eigenvalues --- 0.23858 0.24164 0.24336 0.24676 0.24831 Eigenvalues --- 0.25063 0.25489 0.25638 0.26166 0.26577 Eigenvalues --- 0.27896 0.29273 0.30080 0.30556 0.31345 Eigenvalues --- 0.32752 0.32810 0.33150 0.34392 0.34549 Eigenvalues --- 0.34658 0.34738 0.34924 0.35335 0.35468 Eigenvalues --- 0.35501 0.35550 0.35567 0.35583 0.35723 Eigenvalues --- 0.35878 0.36021 0.36281 0.36759 0.37235 Eigenvalues --- 0.38461 0.38994 0.40247 0.42251 0.42620 Eigenvalues --- 0.43358 0.44737 0.45600 0.45930 0.46485 Eigenvalues --- 0.46842 0.47303 0.47571 0.47979 0.48442 Eigenvalues --- 0.49386 0.49716 0.50847 0.51687 0.52588 Eigenvalues --- 0.53170 0.53628 0.53979 0.58212 0.60210 Eigenvalues --- 0.64653 0.67774 1.25679 Eigenvalue 1 is 3.92D-05 Eigenvector: D73 D75 D74 D76 D17 1 0.29396 0.28228 0.27654 0.26486 -0.19341 D34 D13 D7 D6 D58 1 -0.18999 0.18662 0.17302 0.17274 0.16511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-1.87913505D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00800 1.15743 -0.01021 -0.17670 0.02147 Iteration 1 RMS(Cart)= 0.00009595 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 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 -0.00001 -0.00001 0.00000 -0.00001 2.64963 R6 1.83774 -0.00001 -0.00002 0.00000 -0.00002 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54330 0.00000 0.00001 0.00000 0.00001 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 -0.00001 0.00000 -0.00001 2.49326 R13 2.46041 0.00000 0.00000 0.00000 0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00001 0.00000 0.00001 2.95600 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90152 0.00000 -0.00001 0.00000 -0.00001 2.90151 R24 2.84634 0.00000 0.00001 0.00000 0.00001 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78693 0.00001 0.00001 0.00000 0.00001 2.78695 R32 2.71372 0.00000 0.00001 0.00000 0.00001 2.71373 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00001 0.00000 0.00001 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00001 0.00000 0.00001 2.64306 R40 2.61951 0.00000 0.00001 0.00000 0.00001 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63563 -0.00001 -0.00001 0.00000 -0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00001 0.00000 0.00001 1.56240 A2 1.86624 -0.00001 -0.00001 0.00000 0.00000 1.86624 A3 1.91282 0.00000 -0.00001 0.00000 -0.00001 1.91282 A4 2.10771 0.00000 0.00001 0.00000 0.00002 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78666 0.00001 0.00001 0.00000 0.00001 1.78667 A7 1.78513 0.00001 0.00001 0.00000 0.00001 1.78515 A8 1.95872 0.00000 0.00001 0.00000 0.00001 1.95873 A9 2.01092 -0.00001 -0.00002 0.00000 -0.00002 2.01091 A10 2.12207 0.00000 0.00001 0.00000 0.00001 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14411 0.00000 -0.00001 0.00000 -0.00001 2.14409 A14 2.20987 0.00000 0.00002 0.00000 0.00002 2.20988 A15 1.95479 0.00001 0.00002 0.00000 0.00002 1.95481 A16 1.90522 0.00000 -0.00001 0.00000 -0.00002 1.90520 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92898 0.00000 -0.00001 0.00000 -0.00001 1.92897 A19 1.91795 0.00000 0.00001 0.00000 0.00001 1.91796 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91613 0.00000 0.00002 0.00000 0.00002 1.91615 A22 1.92928 0.00000 -0.00002 0.00000 -0.00002 1.92926 A23 1.86729 0.00000 -0.00003 0.00000 -0.00003 1.86726 A24 1.91640 0.00000 0.00001 0.00000 0.00001 1.91641 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A26 1.92704 0.00000 0.00002 0.00000 0.00002 1.92706 A27 1.94249 0.00000 -0.00001 0.00000 -0.00001 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00001 1.92716 A29 1.88482 0.00000 0.00001 0.00000 0.00001 1.88483 A30 1.91543 0.00000 0.00001 0.00000 0.00001 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92058 0.00000 0.00001 0.00000 0.00001 1.92060 A34 1.92758 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92815 0.00000 -0.00001 0.00000 -0.00001 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98443 0.00000 -0.00001 0.00000 -0.00001 1.98442 A40 2.14247 0.00000 -0.00003 0.00000 -0.00003 2.14244 A41 2.15622 0.00001 0.00004 0.00000 0.00004 2.15625 A42 1.92612 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11164 0.00000 0.00002 0.00000 0.00002 2.11165 A44 2.24517 0.00000 -0.00001 0.00000 -0.00001 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08164 0.00000 0.00001 0.00000 0.00001 2.08165 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09898 0.00000 -0.00001 0.00000 -0.00001 2.09897 A53 2.07729 0.00000 0.00001 0.00000 0.00001 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10086 0.00000 0.00001 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09320 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10592 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08382 0.00000 -0.00001 0.00000 -0.00001 2.08381 A65 2.09344 0.00000 0.00001 0.00000 0.00001 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00001 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10224 0.00000 0.00000 0.00000 -0.00001 2.10223 A72 2.07081 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13664 0.00000 -0.00001 0.00000 -0.00001 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14738 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14025 0.00000 -0.00001 0.00000 -0.00001 3.14025 A85 3.14349 0.00001 0.00009 0.00000 0.00009 3.14358 D1 -0.00052 0.00000 0.00002 0.00000 0.00002 -0.00050 D2 3.12897 0.00000 -0.00003 0.00000 -0.00003 3.12893 D3 0.00837 0.00000 -0.00002 0.00000 -0.00002 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21929 0.00000 -0.00009 0.00000 -0.00009 1.21920 D6 -0.89748 0.00000 -0.00010 0.00000 -0.00010 -0.89758 D7 -2.99637 0.00000 -0.00010 0.00000 -0.00009 -2.99647 D8 0.00644 0.00000 -0.00003 0.00000 -0.00003 0.00641 D9 3.08277 0.00000 0.00004 0.00000 0.00004 3.08281 D10 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00809 D11 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -3.07698 0.00000 -0.00008 0.00000 -0.00008 -3.07706 D13 0.06897 0.00000 -0.00008 0.00000 -0.00007 0.06890 D14 -1.60380 0.00000 -0.00003 0.00002 -0.00001 -1.60381 D15 2.53733 0.00000 -0.00002 0.00002 0.00000 2.53734 D16 0.49182 0.00000 -0.00001 0.00002 0.00001 0.49183 D17 1.45808 0.00000 0.00006 0.00002 0.00007 1.45815 D18 -0.68397 0.00000 0.00007 0.00002 0.00009 -0.68389 D19 -2.72949 0.00000 0.00008 0.00002 0.00010 -2.72939 D20 -0.00297 0.00000 0.00005 0.00000 0.00005 -0.00292 D21 3.13185 0.00000 0.00000 0.00000 0.00000 3.13185 D22 -0.00165 0.00000 -0.00005 0.00000 -0.00005 -0.00170 D23 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D24 0.00575 0.00000 0.00003 0.00000 0.00003 0.00578 D25 -3.14040 0.00000 0.00003 0.00000 0.00003 -3.14038 D26 -0.00750 0.00000 -0.00001 0.00000 -0.00002 -0.00752 D27 -3.13688 0.00000 0.00004 0.00000 0.00004 -3.13684 D28 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D29 -3.13850 0.00000 -0.00001 0.00000 -0.00002 -3.13851 D30 0.92979 0.00000 -0.00011 0.00000 -0.00011 0.92967 D31 3.05428 0.00000 -0.00012 0.00000 -0.00012 3.05416 D32 -1.11300 0.00000 -0.00009 0.00000 -0.00009 -1.11309 D33 3.05830 0.00000 -0.00012 -0.00001 -0.00013 3.05817 D34 -1.10040 0.00000 -0.00013 -0.00001 -0.00014 -1.10053 D35 1.01551 0.00000 -0.00009 -0.00001 -0.00010 1.01541 D36 -1.12950 0.00000 -0.00012 0.00000 -0.00013 -1.12962 D37 0.99499 0.00000 -0.00013 -0.00001 -0.00014 0.99486 D38 3.11090 0.00000 -0.00010 -0.00001 -0.00010 3.11080 D39 -1.03085 0.00000 -0.00004 0.00000 -0.00004 -1.03089 D40 1.10095 0.00000 -0.00003 0.00000 -0.00003 1.10092 D41 -3.11959 0.00000 -0.00003 0.00000 -0.00003 -3.11962 D42 3.13573 0.00000 -0.00006 0.00000 -0.00006 3.13567 D43 -1.01566 0.00000 -0.00005 0.00000 -0.00005 -1.01571 D44 1.04698 0.00000 -0.00005 0.00000 -0.00005 1.04694 D45 1.03188 0.00000 -0.00007 0.00000 -0.00008 1.03181 D46 -3.11951 0.00000 -0.00007 0.00000 -0.00007 -3.11958 D47 -1.05686 0.00000 -0.00007 0.00000 -0.00007 -1.05692 D48 -0.03446 0.00000 -0.00003 -0.00001 -0.00003 -0.03449 D49 -3.14057 0.00000 -0.00002 0.00000 -0.00003 -3.14059 D50 2.03897 0.00000 -0.00002 -0.00001 -0.00002 2.03895 D51 -1.06714 0.00000 -0.00001 0.00000 -0.00001 -1.06716 D52 -2.13478 0.00000 0.00000 0.00000 0.00000 -2.13478 D53 1.04229 0.00000 0.00001 0.00000 0.00001 1.04230 D54 1.00276 0.00000 0.00003 0.00001 0.00004 1.00280 D55 3.10058 0.00000 0.00004 0.00001 0.00005 3.10063 D56 -1.08982 0.00000 0.00003 0.00001 0.00003 -1.08979 D57 -1.13581 0.00000 0.00003 0.00000 0.00003 -1.13577 D58 0.96202 0.00000 0.00004 0.00001 0.00004 0.96206 D59 3.05480 0.00000 0.00003 0.00000 0.00003 3.05483 D60 3.08041 0.00000 0.00003 0.00001 0.00004 3.08044 D61 -1.10495 0.00000 0.00004 0.00001 0.00004 -1.10491 D62 0.98783 0.00000 0.00003 0.00000 0.00003 0.98786 D63 2.36423 0.00000 0.00006 0.00001 0.00007 2.36430 D64 -0.79066 0.00000 0.00000 0.00001 0.00001 -0.79065 D65 -1.77132 0.00000 0.00005 0.00001 0.00006 -1.77126 D66 1.35697 0.00000 -0.00001 0.00001 0.00000 1.35697 D67 0.30435 0.00000 0.00005 0.00001 0.00006 0.30441 D68 -2.85054 0.00000 -0.00001 0.00001 0.00000 -2.85054 D69 -0.01446 0.00000 0.00002 0.00000 0.00002 -0.01445 D70 3.13937 0.00000 0.00003 0.00000 0.00003 3.13940 D71 3.10244 0.00000 -0.00001 0.00000 -0.00001 3.10243 D72 -0.02692 0.00000 0.00001 0.00000 0.00001 -0.02691 D73 2.83041 0.00000 -0.00006 -0.00001 -0.00007 2.83035 D74 -0.31023 0.00000 -0.00006 -0.00001 -0.00007 -0.31031 D75 -0.32398 0.00000 -0.00007 -0.00001 -0.00008 -0.32406 D76 2.81856 0.00000 -0.00008 -0.00001 -0.00009 2.81847 D77 3.12990 0.00000 -0.00001 0.00000 -0.00002 3.12989 D78 -0.03197 0.00000 -0.00002 0.00000 -0.00002 -0.03199 D79 -0.01263 0.00000 -0.00001 0.00000 -0.00001 -0.01264 D80 3.10868 0.00000 -0.00001 0.00000 -0.00001 3.10867 D81 -3.13350 0.00000 0.00001 0.00000 0.00001 -3.13349 D82 0.00277 0.00000 0.00001 0.00000 0.00002 0.00278 D83 0.00902 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13789 0.00000 0.00001 0.00000 0.00001 -3.13788 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.11429 0.00000 0.00001 0.00000 0.00001 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13986 0.00000 -0.00001 0.00000 -0.00001 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00831 0.00000 0.00000 0.00000 -0.00001 0.00830 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12974 D93 3.13978 0.00000 0.00001 0.00000 0.00001 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13859 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02515 0.00000 0.00001 0.00000 0.00001 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02555 0.00000 0.00001 0.00001 0.00001 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13269 0.00000 0.00001 0.00001 0.00002 -3.13267 D108 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00184 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00825 0.00000 -0.00001 0.00000 -0.00001 0.00824 D112 -3.13150 0.00000 -0.00001 0.00000 -0.00001 -3.13151 D113 -3.14111 0.00000 0.00001 0.00000 0.00001 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00137 0.00000 0.00001 0.00000 0.00001 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 -0.00001 0.00000 -0.00001 0.00039 D118 3.14131 0.00000 -0.00001 0.00000 -0.00001 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13227 0.00000 -0.00001 -0.00001 -0.00002 3.13225 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D123 -0.00866 0.00000 -0.00001 0.00000 -0.00001 -0.00868 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000470 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-2.935152D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989275 7.925538 6.668339 2 9 0 -2.028230 10.802307 2.837148 3 9 0 2.391104 9.503508 -0.018388 4 8 0 1.075345 8.397857 4.446938 5 7 0 1.119887 11.156099 5.091834 6 7 0 2.129498 10.893395 5.951701 7 7 0 2.733818 12.507385 4.485937 8 7 0 -0.506219 7.357881 6.483810 9 7 0 3.781046 4.284470 11.992058 10 6 0 3.068735 11.728231 5.548423 11 6 0 1.501767 12.113256 4.226180 12 6 0 -0.106920 10.393138 5.136783 13 6 0 -0.065875 9.168157 4.181987 14 6 0 -1.361319 8.310560 4.364271 15 6 0 -1.360249 7.093000 3.428839 16 6 0 -1.492473 7.854031 5.793640 17 6 0 -2.205980 7.239938 8.036163 18 6 0 -0.887114 7.011710 7.763652 19 6 0 2.993960 4.749293 11.278832 20 6 0 0.112627 6.436728 8.682845 21 6 0 -0.104842 6.412656 10.065342 22 6 0 0.834277 5.857816 10.919755 23 6 0 2.016935 5.323386 10.396752 24 6 0 2.249896 5.351651 9.017931 25 6 0 1.301815 5.905296 8.171677 26 6 0 0.050677 9.656702 2.740779 27 6 0 1.176479 9.341465 1.982422 28 6 0 1.295304 9.822049 0.688310 29 6 0 0.326972 10.619197 0.100289 30 6 0 -0.801760 10.940561 0.845824 31 6 0 -0.918485 10.458267 2.137928 32 1 0 4.028423 11.781716 6.042086 33 1 0 0.857902 12.485131 3.442058 34 1 0 0.938952 7.978514 5.313695 35 1 0 -2.220444 8.942253 4.126642 36 1 0 -2.753897 7.027066 8.941795 37 1 0 -1.006060 6.846835 10.484556 38 1 0 0.661445 5.844417 11.989765 39 1 0 3.168338 4.939346 8.616001 40 1 0 1.476613 5.924601 7.102457 41 1 0 1.956733 8.728786 2.413416 42 1 0 0.456134 10.978334 -0.913417 43 1 0 -1.591116 11.560457 0.437692 44 1 0 -0.943929 11.045957 4.885515 45 1 0 -0.221661 10.056378 6.167671 46 1 0 -0.473678 6.482260 3.610624 47 1 0 -2.250298 6.481978 3.596789 48 1 0 -1.354217 7.413452 2.384614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886453 0.000000 3 F 8.726442 5.419546 0.000000 4 O 4.656054 4.243228 4.784645 0.000000 5 N 5.459588 3.888369 5.519187 2.832980 0.000000 6 N 5.960166 5.195714 6.135323 3.098913 1.351925 7 N 7.649183 5.320047 5.424912 4.431735 2.190402 8 N 2.553792 5.242015 7.434835 2.780601 4.359848 9 N 9.350754 12.650780 13.168944 9.009417 10.095253 10 C 7.239763 5.846999 6.033072 4.034633 2.081782 11 C 6.608372 4.013587 5.061429 3.746300 1.345860 12 C 4.091782 3.024429 5.797186 2.419667 1.445401 13 C 4.033896 2.886152 4.877741 1.402122 2.487119 14 C 2.847316 2.997612 5.891647 2.439629 3.844844 15 C 3.720377 3.815135 5.636184 2.944707 5.042360 16 C 1.735116 4.209537 7.182104 2.950092 4.268560 17 C 1.718878 6.304905 9.546346 4.999041 5.921721 18 C 2.540448 6.319906 8.804312 4.095514 5.323778 19 C 8.194161 11.537911 12.271641 7.979215 9.101552 20 C 3.987052 7.603533 9.503054 4.766105 6.015180 21 C 4.706209 8.672672 10.838115 6.074564 6.981117 22 C 6.080260 9.898003 11.634335 6.957534 7.881500 23 C 6.762721 10.174947 11.228916 6.763079 7.935199 24 C 6.292407 9.285154 9.945497 5.617198 7.098082 25 C 4.975425 7.970389 9.011706 4.487519 6.090111 26 C 5.259654 2.375616 3.621336 2.354913 2.986446 27 C 6.427765 3.624193 2.346234 2.640921 3.600631 28 C 7.597046 4.077289 1.342263 4.025418 4.604506 29 C 7.835342 3.615371 2.349359 4.938398 5.082568 30 C 6.912110 2.342801 3.606434 4.791335 4.665596 31 C 5.588158 1.356026 4.063821 3.681328 3.656158 32 H 8.031835 6.921988 6.678353 4.766095 3.123133 33 H 6.782296 3.395227 4.818244 4.214602 2.134648 34 H 4.155578 4.786571 5.732841 0.972481 3.190455 35 H 2.843419 2.271462 6.225967 3.355769 4.121955 36 H 2.455862 7.214274 10.624909 6.061840 6.846701 37 H 4.433988 8.670261 11.353875 6.571967 7.222940 38 H 6.780589 10.751066 12.671875 7.974058 8.718118 39 H 7.115259 9.735181 9.797363 5.807150 7.433970 40 H 4.912877 7.366736 8.021926 3.650999 5.615908 41 H 6.573627 4.512091 2.588927 2.240886 3.710266 42 H 8.869804 4.502198 2.592354 5.981278 6.044436 43 H 7.347683 2.554065 4.505233 5.760739 5.401303 44 H 4.135083 2.330425 6.127794 3.358907 2.077026 45 H 3.528574 3.861668 6.737918 2.719162 2.041215 46 H 4.214368 4.655932 5.523101 2.601616 5.155405 47 H 3.473381 4.392221 6.613755 3.931062 5.953210 48 H 4.613669 3.484741 4.916318 3.335417 5.240004 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441847 6.403650 0.000000 9 N 9.104472 11.182794 7.626748 0.000000 10 C 1.319754 1.359458 5.723216 9.871038 0.000000 11 C 2.204434 1.319379 5.634048 11.260278 2.086135 12 C 2.432266 3.600477 3.344653 9.971303 3.469395 13 C 3.305751 4.368193 2.961316 9.982304 4.271639 14 C 4.623503 5.865006 2.476134 10.041735 5.719097 15 C 5.743359 6.869819 3.183140 10.375426 6.752326 16 C 4.730898 6.420695 1.301998 8.886628 5.989505 17 C 6.040621 8.046845 2.304973 7.760694 7.359093 18 C 5.239331 7.352347 1.379460 6.863597 6.542289 19 C 8.177751 10.314994 6.484460 1.159420 9.030435 20 C 5.602570 7.831829 2.463178 5.388915 6.823721 21 C 6.480073 8.736903 3.725846 4.831307 7.663517 22 C 7.191399 9.445584 4.870804 3.508375 8.264731 23 C 7.127142 9.330675 5.081003 2.595464 8.101520 24 C 6.334603 8.483966 4.247693 3.511229 7.305392 25 C 5.522181 7.695641 2.868429 4.834146 6.626465 26 C 4.020066 4.286166 4.427752 11.329726 4.613326 27 C 4.367140 4.326193 5.198901 11.513026 4.689739 28 C 5.435710 4.868503 6.550223 12.830370 5.513554 29 C 6.128891 5.347155 7.216629 13.909477 6.199144 30 C 5.887655 5.310901 6.686541 13.767504 6.141302 31 C 4.901470 4.801182 5.354348 12.542138 5.398352 32 H 2.098380 2.150395 6.350465 9.574552 1.080539 33 H 3.232474 2.146914 6.115698 12.202381 3.146022 34 H 3.212629 4.941397 1.960324 8.143954 4.318733 35 H 5.104879 6.114243 3.317385 10.935154 6.144798 36 H 6.909176 8.944473 3.347116 7.715660 8.216993 37 H 6.837628 9.056045 4.064108 5.635127 8.049683 38 H 8.006596 10.246820 5.828340 3.487886 9.050150 39 H 6.605178 8.632581 4.888549 3.493141 7.450430 40 H 5.141927 7.194428 2.523616 5.648773 6.215464 41 H 4.151486 4.379156 4.951123 10.715896 4.479004 42 H 7.066626 6.056308 8.291729 14.913555 7.010235 43 H 6.685225 5.999168 7.442727 14.673223 6.918231 44 H 3.256683 3.977595 4.043271 10.887885 4.123884 45 H 2.505033 4.191721 2.731813 9.124696 3.742361 46 H 5.631632 6.881594 3.003826 9.653050 6.619967 47 H 6.647468 7.870040 3.484812 10.568192 7.721668 48 H 6.080328 6.861177 4.186359 11.334215 6.941867 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336624 1.553672 0.000000 14 C 4.762020 2.550966 1.564250 0.000000 15 C 5.833512 3.921584 2.559085 1.535411 0.000000 16 C 5.437224 2.966190 2.521812 1.506226 2.487757 17 C 7.211976 4.770234 4.811731 3.916947 4.686607 18 C 6.651784 4.352378 4.260636 3.669833 4.361315 19 C 10.305071 8.899057 8.902480 8.914159 9.277634 20 C 7.349458 5.317512 5.267854 4.932934 5.495874 21 C 8.317082 6.335214 6.496782 6.138647 6.788379 22 C 9.185860 7.409302 7.560830 7.335596 7.902876 23 C 9.189325 7.607918 7.598925 7.531708 7.942840 24 C 8.321050 6.784872 6.581403 6.591856 6.877746 25 C 7.358376 5.597842 5.332397 5.232009 5.567022 26 C 3.216635 2.511576 1.526218 2.538022 3.006111 27 C 3.580934 3.564145 2.532107 3.629929 3.685472 28 C 4.220045 4.699073 3.806069 4.780683 4.691500 29 C 4.542613 5.060202 4.349725 5.134362 5.134202 30 C 4.255380 4.381188 3.848757 4.428259 4.667719 31 C 3.599640 3.107413 2.563105 3.124956 3.631340 32 H 3.129125 4.455197 5.201339 6.626711 7.605978 33 H 1.080602 2.859966 3.521813 4.816893 5.830561 34 H 4.312255 2.637339 1.925017 2.510559 3.102119 35 H 4.890810 2.755437 2.167087 1.092520 2.155598 36 H 8.137385 5.728441 5.870733 4.953823 5.686764 37 H 8.555213 6.479459 6.781951 6.302903 7.068889 38 H 10.013878 8.261029 8.516903 8.265688 8.884574 39 H 8.573970 7.250939 6.928452 7.068244 7.214774 40 H 6.824445 5.132180 4.629154 4.609156 4.786274 41 H 3.866231 3.800718 2.722468 3.871720 3.835264 42 H 5.366270 6.104458 5.432529 6.186610 6.103298 43 H 4.921804 5.064280 4.697787 5.102221 5.381304 44 H 2.748688 1.090822 2.189078 2.815725 4.233331 45 H 3.312150 1.090551 2.180858 2.756620 4.192755 46 H 5.999118 4.214101 2.776114 2.167619 1.091814 47 H 6.795986 4.718350 3.511371 2.173252 1.092585 48 H 5.799670 4.243668 2.823008 2.173452 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736590 6.614952 5.704188 0.000000 20 C 3.596192 2.537574 1.474788 4.229500 0.000000 21 C 4.717046 3.035909 2.503716 3.720471 1.399704 22 C 5.972914 4.412315 3.775665 2.453975 2.420679 23 C 6.317337 5.203706 4.268155 1.436046 2.793456 24 C 5.537444 4.938049 3.764285 2.455227 2.420246 25 C 4.154597 3.755563 2.486371 3.722111 1.399242 26 C 3.866638 6.242943 5.753667 10.278323 6.758714 27 C 4.884787 7.246049 6.565729 10.526848 7.380037 28 C 6.140780 8.539159 7.919685 11.864967 8.761946 29 C 6.585649 8.989624 8.556582 12.904589 9.549830 30 C 5.872361 8.207766 7.956098 12.711685 9.085125 31 C 4.525012 6.841379 6.597614 11.465415 7.750606 32 H 6.780024 7.966923 7.062523 8.828850 7.132738 33 H 5.700989 7.616116 7.188851 11.216994 8.037689 34 H 2.481465 4.224680 3.204920 7.087579 3.796193 35 H 2.119681 4.264088 4.328118 9.794118 5.699110 36 H 3.490837 1.079674 2.207518 6.609679 2.938114 37 H 4.822420 2.754807 2.728488 4.585926 2.160049 38 H 6.860749 5.079426 4.649800 2.673079 3.404079 39 H 6.179342 5.874710 4.633344 2.675294 3.403526 40 H 3.775073 4.020374 2.684435 4.596281 2.149501 41 H 4.907966 7.152631 6.297685 9.772809 6.925315 42 H 7.651336 10.057705 9.634829 13.924526 10.622260 43 H 6.514100 8.762517 8.651960 13.599455 9.855855 44 H 3.363626 5.099523 4.956011 9.799462 6.064735 45 H 2.570057 3.919327 3.501426 8.039238 4.420375 46 H 2.772230 4.812520 4.207005 8.592386 5.106197 47 H 2.698701 4.503833 4.416066 9.461407 5.608336 48 H 3.440158 5.718008 5.414207 10.252390 6.540133 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012318 9.052139 9.014306 7.922920 6.718113 27 C 8.692141 9.598377 9.362279 8.158997 7.080243 28 C 10.075371 10.982265 10.724391 9.501488 8.446406 29 C 10.825144 11.831693 11.701228 10.534183 9.397792 30 C 10.295005 11.401535 11.433194 10.360109 9.134935 31 C 8.937163 10.067612 10.158339 9.135130 7.878160 32 H 7.880182 8.311847 8.044826 7.305104 6.819227 33 H 9.037130 9.991887 10.049960 9.160488 8.115453 34 H 5.110730 5.994683 5.835170 4.726557 3.549361 35 H 6.792849 8.061728 8.388436 7.536648 6.163743 36 H 2.942338 4.260806 5.270698 5.277381 4.277879 37 H 1.084641 2.134103 3.386311 3.871410 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405688 2.155061 1.084010 2.148113 40 H 3.393801 3.871540 3.392017 2.143660 1.083586 41 H 8.256302 9.047661 8.679517 7.423651 6.446595 42 H 11.903498 12.899095 12.741054 11.554601 10.439819 43 H 11.018190 12.176875 12.292353 11.266017 10.008217 44 H 7.000154 8.154194 8.478695 7.726739 6.501432 45 H 5.336872 6.428471 6.730353 6.030509 4.854740 46 H 6.465622 7.451448 7.321043 6.159147 4.928333 47 H 6.815422 7.970572 8.111172 7.135697 5.820625 48 H 7.845771 8.947522 8.940212 7.825698 6.543634 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384112 32 H 5.588987 5.528950 6.322432 7.096277 7.144183 33 H 3.023808 3.480613 3.855704 3.864068 3.446825 34 H 3.197694 3.607137 4.991973 5.875997 5.636105 35 H 2.754822 4.036847 4.995663 5.051039 4.095078 36 H 7.296110 8.320888 9.608744 10.028330 9.201686 37 H 8.305307 9.125401 10.493550 11.128373 10.474038 38 H 10.022489 10.613271 11.997759 12.816788 12.340951 39 H 8.154231 8.206736 9.497227 10.623154 10.590179 40 H 5.914905 6.162775 7.507613 8.508306 8.336444 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146330 1.083172 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742109 3.978614 4.912091 4.969477 4.043566 45 H 3.460852 4.470146 5.690297 6.118079 5.425896 46 H 3.332966 3.680912 4.777385 5.484318 5.256254 47 H 4.013242 4.746119 5.673325 5.998701 5.435534 48 H 2.670721 3.206776 3.962165 4.280344 3.887619 31 32 33 34 35 31 C 0.000000 32 H 6.439399 0.000000 33 H 2.994075 4.160185 0.000000 34 H 4.436749 4.953759 4.880491 0.000000 35 H 2.819287 7.125995 4.743084 3.509939 0.000000 36 H 7.838015 8.775811 8.548840 5.263601 5.209435 37 H 9.094851 8.332743 9.212030 5.639288 6.803571 38 H 10.992838 9.053339 10.825939 7.014363 8.929198 39 H 9.440658 7.360896 9.436453 5.011179 8.075678 40 H 7.137028 6.476257 7.538028 2.776203 5.624049 41 H 3.366582 5.174893 4.046685 3.163923 4.519903 42 H 3.386850 7.860388 4.626231 6.928850 6.059033 43 H 2.134961 7.939610 3.984837 6.557970 4.567209 44 H 2.809851 5.157837 2.720548 3.624609 2.575062 45 H 4.109246 4.588657 3.807001 2.528600 3.066301 46 H 4.263252 7.366488 6.151096 2.671095 3.060888 47 H 4.439918 8.572575 6.761856 3.919018 2.516862 48 H 3.085711 7.837834 5.633257 3.762637 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338274 0.000000 38 H 4.727931 2.459892 0.000000 39 H 6.287891 4.955361 4.299529 0.000000 40 H 4.742975 4.295669 4.955472 2.474565 0.000000 41 H 8.228342 8.801317 10.084831 7.368846 5.484622 42 H 11.092431 12.211514 13.888533 11.603242 9.530783 43 H 9.706877 11.113055 13.084247 11.548863 9.251645 44 H 5.990065 6.998982 8.950062 8.253360 6.082939 45 H 4.825424 5.436171 7.239978 6.608360 4.563940 46 H 5.823882 6.904150 8.479702 6.379550 4.038257 47 H 5.396279 7.008751 8.906558 7.545450 5.146868 48 H 6.716028 8.127197 9.938999 8.087329 5.699853 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460313 5.965933 4.524012 0.000000 45 H 4.538979 7.172950 6.080322 1.773375 0.000000 46 H 3.519529 6.445632 6.091326 4.761703 4.401855 47 H 4.914024 6.919823 6.017089 4.919077 4.847798 48 H 3.562770 5.182930 4.587404 4.429214 4.751764 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729503 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5819463804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5394955922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000045 -0.000003 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3672 3512. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3659 3555. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000277 0.000000607 0.000000092 2 9 0.000000242 0.000000712 0.000000632 3 9 -0.000000475 0.000000908 0.000000133 4 8 0.000000406 0.000000178 -0.000000623 5 7 0.000000812 0.000000055 0.000000326 6 7 0.000000361 -0.000000573 0.000000545 7 7 0.000000709 -0.000000377 0.000000588 8 7 -0.000001079 0.000000242 -0.000000189 9 7 -0.000000731 -0.000001663 -0.000001747 10 6 -0.000000086 -0.000000229 0.000000213 11 6 0.000001255 0.000000143 0.000001239 12 6 0.000000798 0.000000270 0.000000296 13 6 -0.000000168 -0.000000425 0.000001417 14 6 -0.000000520 0.000000372 0.000000133 15 6 -0.000000337 0.000000761 -0.000000264 16 6 0.000001160 0.000000269 0.000000274 17 6 0.000000109 -0.000000140 -0.000000312 18 6 0.000000107 -0.000000504 -0.000000166 19 6 0.000000629 -0.000002324 -0.000000332 20 6 -0.000000137 -0.000000690 -0.000000237 21 6 0.000000185 -0.000001299 -0.000000610 22 6 0.000000019 -0.000001287 -0.000001128 23 6 -0.000000572 -0.000001111 -0.000000991 24 6 -0.000000531 -0.000000986 -0.000000998 25 6 0.000000130 -0.000000820 -0.000000502 26 6 -0.000000154 0.000001057 0.000000542 27 6 0.000000372 0.000000175 -0.000000227 28 6 -0.000000117 0.000000865 0.000000041 29 6 -0.000000050 0.000001197 0.000000410 30 6 0.000000351 0.000001275 0.000000615 31 6 -0.000000419 0.000001309 0.000000471 32 1 0.000000597 -0.000000834 0.000000305 33 1 0.000000357 0.000000487 0.000000657 34 1 -0.000000231 0.000000139 -0.000000212 35 1 -0.000000495 0.000000867 0.000000254 36 1 0.000000132 -0.000000203 0.000000032 37 1 0.000000058 -0.000000744 -0.000000110 38 1 0.000000107 -0.000001489 -0.000000443 39 1 -0.000000274 -0.000001213 -0.000000988 40 1 -0.000000267 -0.000000623 -0.000000658 41 1 -0.000000327 0.000000401 -0.000000004 42 1 -0.000000098 0.000001310 0.000000614 43 1 0.000000080 0.000001420 0.000000962 44 1 -0.000000250 0.000000432 0.000000778 45 1 0.000000314 -0.000000330 0.000000211 46 1 -0.000000610 0.000000791 -0.000000372 47 1 -0.000000671 0.000000710 -0.000000246 48 1 -0.000000412 0.000000914 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000842 RMS 0.000000179 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 22 23 24 25 26 27 28 29 30 21 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= -2.87D-09 DEPred=-2.94D-09 R= 9.77D-01 Trust test= 9.77D-01 RLast= 5.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00039 0.00246 0.00391 0.00583 0.00655 Eigenvalues --- 0.00780 0.00861 0.01146 0.01590 0.01652 Eigenvalues --- 0.01827 0.01926 0.01948 0.02046 0.02090 Eigenvalues --- 0.02111 0.02138 0.02148 0.02163 0.02187 Eigenvalues --- 0.02211 0.02215 0.02239 0.02244 0.02246 Eigenvalues --- 0.02268 0.02281 0.02299 0.02403 0.02559 Eigenvalues --- 0.02759 0.03182 0.03355 0.04115 0.04287 Eigenvalues --- 0.04792 0.05104 0.05400 0.05477 0.05607 Eigenvalues --- 0.05817 0.06046 0.06191 0.06699 0.07081 Eigenvalues --- 0.08055 0.08296 0.08865 0.09572 0.11969 Eigenvalues --- 0.13372 0.14192 0.15135 0.15173 0.15463 Eigenvalues --- 0.15858 0.15915 0.15986 0.15991 0.16003 Eigenvalues --- 0.16011 0.16030 0.16052 0.16971 0.18129 Eigenvalues --- 0.19101 0.19547 0.20095 0.21402 0.21831 Eigenvalues --- 0.21917 0.22626 0.22934 0.23073 0.23398 Eigenvalues --- 0.23939 0.24242 0.24336 0.24834 0.24987 Eigenvalues --- 0.25256 0.25750 0.25967 0.26833 0.27407 Eigenvalues --- 0.27801 0.29249 0.30283 0.30892 0.31873 Eigenvalues --- 0.32603 0.32922 0.34019 0.34420 0.34554 Eigenvalues --- 0.34669 0.34796 0.34899 0.35199 0.35413 Eigenvalues --- 0.35502 0.35547 0.35562 0.35614 0.35704 Eigenvalues --- 0.35754 0.36028 0.36187 0.36298 0.37175 Eigenvalues --- 0.38680 0.39544 0.41213 0.42707 0.43013 Eigenvalues --- 0.43775 0.44238 0.45514 0.45936 0.46390 Eigenvalues --- 0.47039 0.47374 0.47827 0.48050 0.48402 Eigenvalues --- 0.48951 0.49363 0.50455 0.51146 0.52208 Eigenvalues --- 0.52884 0.54055 0.54390 0.56429 0.60069 Eigenvalues --- 0.64880 0.67182 1.27582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-1.49272248D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14668 0.00798 0.82572 0.01512 0.00450 Iteration 1 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90520 0.00000 0.00000 0.00000 0.00001 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92898 A19 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92926 0.00000 0.00000 0.00000 0.00001 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91641 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 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0.00000 3.10529 D107 -3.13267 0.00000 -0.00001 0.00000 -0.00001 -3.13268 D108 -0.00184 0.00000 0.00000 0.00000 -0.00001 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13225 0.00000 0.00001 0.00000 0.00001 3.13226 D122 0.00123 0.00000 0.00000 0.00000 0.00001 0.00124 D123 -0.00868 0.00000 0.00000 0.00000 0.00001 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.766473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989268 7.925540 6.668340 2 9 0 -2.028223 10.802312 2.837157 3 9 0 2.391084 9.503484 -0.018409 4 8 0 1.075361 8.397869 4.446936 5 7 0 1.119890 11.156116 5.091824 6 7 0 2.129497 10.893436 5.951704 7 7 0 2.733815 12.507408 4.485920 8 7 0 -0.506212 7.357885 6.483816 9 7 0 3.781035 4.284459 11.992069 10 6 0 3.068728 11.728276 5.548423 11 6 0 1.501770 12.113262 4.226158 12 6 0 -0.106911 10.393146 5.136783 13 6 0 -0.065864 9.168163 4.181990 14 6 0 -1.361309 8.310566 4.364276 15 6 0 -1.360243 7.093005 3.428843 16 6 0 -1.492462 7.854041 5.793646 17 6 0 -2.205981 7.239923 8.036160 18 6 0 -0.887113 7.011700 7.763653 19 6 0 2.993952 4.749284 11.278842 20 6 0 0.112624 6.436713 8.682846 21 6 0 -0.104844 6.412650 10.065344 22 6 0 0.834272 5.857812 10.919759 23 6 0 2.016926 5.323372 10.396759 24 6 0 2.249886 5.351625 9.017938 25 6 0 1.301808 5.905270 8.171681 26 6 0 0.050681 9.656706 2.740778 27 6 0 1.176475 9.341457 1.982413 28 6 0 1.295293 9.822037 0.688299 29 6 0 0.326963 10.619192 0.100284 30 6 0 -0.801762 10.940565 0.845827 31 6 0 -0.918482 10.458273 2.137932 32 1 0 4.028410 11.781777 6.042095 33 1 0 0.857908 12.485120 3.442026 34 1 0 0.938969 7.978526 5.313694 35 1 0 -2.220434 8.942261 4.126648 36 1 0 -2.753901 7.027041 8.941788 37 1 0 -1.006059 6.846839 10.484556 38 1 0 0.661441 5.844424 11.989770 39 1 0 3.168325 4.939312 8.616011 40 1 0 1.476606 5.924564 7.102461 41 1 0 1.956727 8.728773 2.413404 42 1 0 0.456120 10.978324 -0.913424 43 1 0 -1.591117 11.560465 0.437700 44 1 0 -0.943934 11.045954 4.885530 45 1 0 -0.221634 10.056378 6.167669 46 1 0 -0.473666 6.482272 3.610622 47 1 0 -2.250287 6.481978 3.596801 48 1 0 -1.354221 7.413456 2.384617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886450 0.000000 3 F 8.726437 5.419547 0.000000 4 O 4.656065 4.243227 4.784644 0.000000 5 N 5.459598 3.888356 5.519203 2.832982 0.000000 6 N 5.960178 5.195704 6.135360 3.098932 1.351925 7 N 7.649193 5.320035 5.424943 4.431738 2.190403 8 N 2.553791 5.242015 7.434840 2.780615 4.359864 9 N 9.350752 12.650783 13.168969 9.009430 10.095283 10 C 7.239774 5.846989 6.033118 4.034649 2.081783 11 C 6.608381 4.013573 5.061439 3.746293 1.345860 12 C 4.091788 3.024424 5.797196 2.419667 1.445401 13 C 4.033900 2.886152 4.877743 1.402121 2.487120 14 C 2.847316 2.997610 5.891641 2.439635 3.844844 15 C 3.720373 3.815134 5.636169 2.944715 5.042364 16 C 1.735117 4.209533 7.182101 2.950101 4.268564 17 C 1.718878 6.304907 9.546349 4.999057 5.921748 18 C 2.540448 6.319909 8.804320 4.095532 5.323807 19 C 8.194160 11.537913 12.271664 7.979229 9.101582 20 C 3.987051 7.603537 9.503068 4.766123 6.015213 21 C 4.706206 8.672670 10.838126 6.074576 6.981142 22 C 6.080257 9.898001 11.634350 6.957546 7.881525 23 C 6.762719 10.174950 11.228938 6.763096 7.935232 24 C 6.292407 9.285164 9.945523 5.617220 7.098125 25 C 4.975426 7.970401 9.011728 4.487544 6.090156 26 C 5.259655 2.375615 3.621336 2.354913 2.986445 27 C 6.427764 3.624193 2.346234 2.640920 3.600642 28 C 7.597042 4.077289 1.342263 4.025416 4.604515 29 C 7.835338 3.615371 2.349359 4.938397 5.082568 30 C 6.912107 2.342801 3.606434 4.791334 4.665587 31 C 5.588156 1.356026 4.063822 3.681328 3.656148 32 H 8.031847 6.921979 6.678411 4.766117 3.123133 33 H 6.782303 3.395211 4.818235 4.214588 2.134648 34 H 4.155589 4.786568 5.732840 0.972482 3.190460 35 H 2.843417 2.271459 6.225959 3.355773 4.121952 36 H 2.455863 7.214277 10.624912 6.061857 6.846732 37 H 4.433985 8.670254 11.353881 6.571975 7.222955 38 H 6.780585 10.751059 12.671887 7.974067 8.718136 39 H 7.115261 9.735196 9.797396 5.807176 7.434019 40 H 4.912881 7.366754 8.021952 3.651033 5.615963 41 H 6.573624 4.512090 2.588929 2.240883 3.710286 42 H 8.869799 4.502199 2.592352 5.981276 6.044435 43 H 7.347678 2.554065 4.505234 5.760737 5.401289 44 H 4.135068 2.330424 6.127819 3.358909 2.077032 45 H 3.528589 3.861670 6.737919 2.719149 2.041214 46 H 4.214371 4.655926 5.523077 2.601619 5.155405 47 H 3.473372 4.392227 6.613740 3.931069 5.953213 48 H 4.613663 3.484741 4.916305 3.335431 5.240009 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441872 6.403667 0.000000 9 N 9.104512 11.182836 7.626748 0.000000 10 C 1.319754 1.359458 5.723240 9.871087 0.000000 11 C 2.204434 1.319379 5.634060 11.260309 2.086134 12 C 2.432264 3.600479 3.344660 9.971315 3.469395 13 C 3.305762 4.368195 2.961321 9.982311 4.271648 14 C 4.623513 5.865008 2.476135 10.041736 5.719106 15 C 5.743377 6.869824 3.183141 10.375428 6.752343 16 C 4.730908 6.420700 1.301996 8.886627 5.989514 17 C 6.040652 8.046874 2.304972 7.760692 7.359123 18 C 5.239367 7.352378 1.379461 6.863595 6.542324 19 C 8.177792 10.315035 6.484460 1.159420 9.030483 20 C 5.602614 7.831869 2.463178 5.388914 6.823767 21 C 6.480104 8.736934 3.725843 4.831307 7.663551 22 C 7.191431 9.445617 4.870802 3.508375 8.264768 23 C 7.127187 9.330719 5.081003 2.595464 8.101570 24 C 6.334662 8.484020 4.247697 3.511227 7.305457 25 C 5.522242 7.695694 2.868435 4.834145 6.626529 26 C 4.020077 4.286167 4.427758 11.329737 4.613337 27 C 4.367169 4.326211 5.198906 11.513043 4.689771 28 C 5.435736 4.868520 6.550228 12.830389 5.513585 29 C 6.128904 5.347158 7.216633 13.909493 6.199158 30 C 5.887655 5.310892 6.686544 13.767515 6.141302 31 C 4.901469 4.801174 5.354352 12.542146 5.398351 32 H 2.098379 2.150395 6.350492 9.574610 1.080539 33 H 3.232474 2.146914 6.115706 12.202407 3.146021 34 H 3.212649 4.941402 1.960339 8.143964 4.318750 35 H 5.104881 6.114241 3.317385 10.935154 6.144800 36 H 6.909210 8.944507 3.347116 7.715657 8.217027 37 H 6.837646 9.056066 4.064103 5.635127 8.049703 38 H 8.006618 10.246846 5.828336 3.487888 9.050176 39 H 6.605247 8.632643 4.888555 3.493138 7.450506 40 H 5.142002 7.194490 2.523628 5.648770 6.215541 41 H 4.151528 4.379186 4.951127 10.715915 4.479052 42 H 7.066639 6.056311 8.291732 14.913572 7.010250 43 H 6.685218 5.999152 7.442729 14.673231 6.918223 44 H 3.256680 3.977609 4.043263 10.887885 4.123887 45 H 2.505020 4.191719 2.731813 9.124694 3.742351 46 H 5.631651 6.881595 3.003832 9.653057 6.619984 47 H 6.647483 7.870045 3.484805 10.568181 7.721683 48 H 6.080350 6.861185 4.186363 11.334223 6.941888 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336620 1.553672 0.000000 14 C 4.762016 2.550965 1.564251 0.000000 15 C 5.833507 3.921585 2.559087 1.535412 0.000000 16 C 5.437224 2.966189 2.521812 1.506226 2.487760 17 C 7.212001 4.770251 4.811740 3.916948 4.686600 18 C 6.651810 4.352395 4.260645 3.669834 4.361312 19 C 10.305102 8.899068 8.902487 8.914160 9.277635 20 C 7.349490 5.317530 5.267864 4.932936 5.495871 21 C 8.317107 6.335224 6.496786 6.138645 6.788376 22 C 9.185886 7.409312 7.560834 7.335594 7.902874 23 C 9.189358 7.607933 7.598934 7.531710 7.942841 24 C 8.321092 6.784894 6.581417 6.591861 6.877748 25 C 7.358417 5.597868 5.332414 5.232015 5.567023 26 C 3.216626 2.511577 1.526220 2.538021 3.006110 27 C 3.580938 3.564152 2.532108 3.629925 3.685462 28 C 4.220046 4.699079 3.806070 4.780678 4.691488 29 C 4.542605 5.060204 4.349726 5.134359 5.134195 30 C 4.255363 4.381186 3.848758 4.428258 4.667718 31 C 3.599624 3.107410 2.563106 3.124956 3.631340 32 H 3.129125 4.455196 5.201351 6.626723 7.606001 33 H 1.080602 2.859971 3.521804 4.816884 5.830546 34 H 4.312253 2.637338 1.925015 2.510563 3.102125 35 H 4.890804 2.755435 2.167088 1.092520 2.155599 36 H 8.137416 5.728462 5.870743 4.953823 5.686756 37 H 8.555230 6.479463 6.781951 6.302898 7.068884 38 H 10.013898 8.261033 8.516903 8.265684 8.884572 39 H 8.574017 7.250966 6.928471 7.068252 7.214778 40 H 6.824495 5.132216 4.629179 4.609167 4.786275 41 H 3.866242 3.800727 2.722468 3.871713 3.835250 42 H 5.366262 6.104461 5.432531 6.186606 6.103291 43 H 4.921783 5.064275 4.697787 5.102220 5.381304 44 H 2.748707 1.090823 2.189080 2.815715 4.233326 45 H 3.312154 1.090551 2.180852 2.756619 4.192753 46 H 5.999107 4.214097 2.776108 2.167617 1.091814 47 H 6.795983 4.718351 3.511373 2.173254 1.092585 48 H 5.799667 4.243672 2.823014 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736589 6.614950 5.704186 0.000000 20 C 3.596192 2.537573 1.474788 4.229499 0.000000 21 C 4.717043 3.035909 2.503714 3.720471 1.399704 22 C 5.972911 4.412314 3.775663 2.453974 2.420678 23 C 6.317337 5.203704 4.268154 1.436045 2.793455 24 C 5.537446 4.938047 3.764285 2.455226 2.420246 25 C 4.154601 3.755562 2.486373 3.722110 1.399243 26 C 3.866638 6.242950 5.753676 10.278335 6.758725 27 C 4.884785 7.246054 6.565737 10.526864 7.380049 28 C 6.140778 8.539162 7.919692 11.864984 8.761957 29 C 6.585647 8.989627 8.556589 12.904604 9.549840 30 C 5.872360 8.207769 7.956104 12.711696 9.085134 31 C 4.525011 6.841383 6.597620 11.465423 7.750614 32 H 6.780035 7.966955 7.062561 8.828906 7.132787 33 H 5.700987 7.616139 7.188873 11.217020 8.037716 34 H 2.481473 4.224696 3.204938 7.087591 3.796211 35 H 2.119681 4.264087 4.328119 9.794118 5.699111 36 H 3.490838 1.079675 2.207518 6.609676 2.938113 37 H 4.822414 2.754809 2.728486 4.585926 2.160050 38 H 6.860744 5.079425 4.649797 2.673080 3.404078 39 H 6.179347 5.874709 4.633345 2.675292 3.403525 40 H 3.775082 4.020374 2.684438 4.596279 2.149502 41 H 4.907963 7.152635 6.297693 9.772828 6.925327 42 H 7.651334 10.057707 9.634835 13.924542 10.622270 43 H 6.514097 8.762518 8.651963 13.599463 9.855861 44 H 3.363609 5.099520 4.956009 9.799461 6.064736 45 H 2.570055 3.919350 3.501442 8.039237 4.420387 46 H 2.772236 4.812519 4.207007 8.592393 5.106199 47 H 2.698700 4.503815 4.416051 9.461396 5.608320 48 H 3.440161 5.718001 5.414206 10.252398 6.540134 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012324 9.052146 9.014319 7.922938 6.718132 27 C 8.692149 9.598388 9.362296 8.159018 7.080263 28 C 10.075379 10.982276 10.724408 9.501511 8.446426 29 C 10.825150 11.831701 11.701243 10.534204 9.397810 30 C 10.295008 11.401539 11.433204 10.360126 9.134952 31 C 8.937165 10.067615 10.158349 9.135146 7.878176 32 H 7.880219 8.311888 8.044884 7.305179 6.819299 33 H 9.037152 9.991910 10.049989 9.160521 8.115486 34 H 5.110742 5.994694 5.835185 4.726577 3.549385 35 H 6.792846 8.061725 8.388437 7.536653 6.163749 36 H 2.942339 4.260805 5.270695 5.277377 4.277875 37 H 1.084641 2.134103 3.386311 3.871410 3.400323 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256312 9.047674 8.679536 7.423674 6.446615 42 H 11.903503 12.899103 12.741069 11.554622 10.439837 43 H 11.018190 12.176877 12.292361 11.266032 10.008232 44 H 7.000146 8.154187 8.478696 7.726750 6.501444 45 H 5.336877 6.428472 6.730357 6.030518 4.854755 46 H 6.465625 7.451453 7.321049 6.159153 4.928337 47 H 6.815407 7.970559 8.111159 7.135683 5.820610 48 H 7.845770 8.947524 8.940218 7.825706 6.543640 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.589003 5.528989 6.322472 7.096298 7.144187 33 H 3.023787 3.480599 3.855688 3.864043 3.446796 34 H 3.197693 3.607135 4.991971 5.875995 5.636103 35 H 2.754820 4.036842 4.995657 5.051034 4.095076 36 H 7.296118 8.320894 9.608748 10.028333 9.201690 37 H 8.305308 9.125405 10.493554 11.128374 10.474036 38 H 10.022493 10.613279 11.997767 12.816792 12.340951 39 H 8.154254 8.206764 9.497255 10.623181 10.590202 40 H 5.914931 6.162801 7.507638 8.508330 8.336467 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083172 2.163020 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742121 3.978634 4.912113 4.969496 4.043578 45 H 3.460849 4.470145 5.690297 6.118079 5.425895 46 H 3.332957 3.680892 4.777365 5.484304 5.256246 47 H 4.013244 4.746110 5.673316 5.998699 5.435539 48 H 2.670725 3.206770 3.962156 4.280339 3.887619 31 32 33 34 35 31 C 0.000000 32 H 6.439402 0.000000 33 H 2.994049 4.160185 0.000000 34 H 4.436748 4.953780 4.880482 0.000000 35 H 2.819285 7.125998 4.743074 3.509942 0.000000 36 H 7.838021 8.775846 8.548869 5.263618 5.209435 37 H 9.094848 8.332764 9.212048 5.639296 6.803564 38 H 10.992837 9.053368 10.825958 7.014371 8.929192 39 H 9.440679 7.360986 9.436491 5.011202 8.075686 40 H 7.137051 6.476343 7.538067 2.776238 5.624061 41 H 3.366582 5.174950 4.046678 3.163919 4.519896 42 H 3.386850 7.860410 4.626209 6.928848 6.059029 43 H 2.134960 7.939604 3.984806 6.557967 4.567206 44 H 2.809860 5.157838 2.720577 3.624605 2.575049 45 H 4.109245 4.588644 3.807011 2.528585 3.066305 46 H 4.263245 7.366513 6.151073 2.671099 3.060887 47 H 4.439924 8.572595 6.761845 3.919021 2.516867 48 H 3.085714 7.837863 5.633241 3.762647 2.474316 36 37 38 39 40 36 H 0.000000 37 H 2.338281 0.000000 38 H 4.727932 2.459891 0.000000 39 H 6.287886 4.955361 4.299528 0.000000 40 H 4.742971 4.295670 4.955472 2.474565 0.000000 41 H 8.228347 8.801322 10.084841 7.368875 5.484647 42 H 11.092433 12.211514 13.888538 11.603269 9.530807 43 H 9.706879 11.113049 13.084244 11.548884 9.251666 44 H 5.990064 6.998966 8.950048 8.253377 6.082962 45 H 4.825452 5.436173 7.239975 6.608371 4.563961 46 H 5.823880 6.904153 8.479707 6.379557 4.038259 47 H 5.396258 7.008737 8.906546 7.545438 5.146852 48 H 6.716018 8.127194 9.938999 8.087341 5.699862 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521033 0.000000 44 H 4.460332 5.965953 4.524020 0.000000 45 H 4.538976 7.172950 6.080321 1.773375 0.000000 46 H 3.519504 6.445617 6.091319 4.761695 4.401846 47 H 4.914009 6.919819 6.017096 4.919070 4.847797 48 H 3.562761 5.182923 4.587405 4.429214 4.751765 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729500 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5798627879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5374120408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000012 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3670 3472. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3670 3472. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000394 0.000000423 -0.000000181 2 9 -0.000000023 0.000001237 0.000000714 3 9 -0.000000536 0.000000974 0.000000257 4 8 -0.000000779 -0.000000465 0.000000875 5 7 0.000001055 -0.000000148 0.000000758 6 7 0.000000212 -0.000000426 0.000000669 7 7 0.000000101 -0.000000266 0.000000533 8 7 0.000000094 -0.000000177 0.000000080 9 7 -0.000000185 -0.000001769 -0.000001293 10 6 0.000000360 -0.000000887 0.000000207 11 6 0.000000965 0.000000959 0.000000940 12 6 0.000000413 -0.000000849 0.000000798 13 6 -0.000000839 0.000001202 -0.000000828 14 6 -0.000000057 0.000000704 0.000000219 15 6 -0.000000374 0.000001161 0.000000216 16 6 -0.000000084 -0.000000636 -0.000000187 17 6 -0.000000044 0.000000075 0.000000218 18 6 0.000000357 -0.000000069 -0.000001106 19 6 0.000000249 -0.000002673 -0.000000455 20 6 0.000000170 -0.000000826 -0.000000347 21 6 -0.000000073 -0.000000943 -0.000000459 22 6 -0.000000404 -0.000001139 -0.000000424 23 6 -0.000000186 -0.000000994 -0.000001157 24 6 -0.000000096 -0.000001196 -0.000001085 25 6 -0.000000786 -0.000000516 -0.000000801 26 6 0.000000115 0.000000099 0.000000771 27 6 -0.000000148 0.000000713 -0.000000009 28 6 -0.000000047 0.000000932 -0.000000001 29 6 0.000000176 0.000001057 0.000000455 30 6 -0.000000052 0.000001206 0.000000677 31 6 0.000000046 0.000000928 0.000000285 32 1 0.000000609 -0.000000827 0.000000206 33 1 0.000000492 0.000000354 0.000000741 34 1 0.000000253 0.000000013 -0.000000581 35 1 -0.000000064 0.000000794 0.000000246 36 1 0.000000208 -0.000000056 -0.000000156 37 1 0.000000267 -0.000000909 -0.000000350 38 1 0.000000167 -0.000001613 -0.000000488 39 1 -0.000000199 -0.000001186 -0.000001026 40 1 -0.000000310 -0.000000432 -0.000000568 41 1 -0.000000137 0.000000406 -0.000000084 42 1 -0.000000200 0.000001412 0.000000664 43 1 0.000000125 0.000001439 0.000000768 44 1 0.000000619 0.000000448 0.000000445 45 1 0.000000317 0.000000181 0.000000541 46 1 -0.000000458 0.000000397 -0.000000377 47 1 -0.000000464 0.000000887 -0.000000237 48 1 -0.000000430 0.000001003 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002673 RMS 0.000000688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000870 RMS 0.000000218 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 22 23 24 25 26 27 28 29 30 21 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= -2.53D-10 DEPred=-2.77D-11 R= 9.16D+00 Trust test= 9.16D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00155 0.00255 0.00409 0.00577 0.00706 Eigenvalues --- 0.00783 0.01053 0.01156 0.01590 0.01784 Eigenvalues --- 0.01823 0.01918 0.01989 0.02053 0.02097 Eigenvalues --- 0.02118 0.02137 0.02152 0.02171 0.02186 Eigenvalues --- 0.02213 0.02215 0.02237 0.02245 0.02255 Eigenvalues --- 0.02274 0.02293 0.02350 0.02416 0.02587 Eigenvalues --- 0.02845 0.03061 0.03327 0.04167 0.04594 Eigenvalues --- 0.05068 0.05152 0.05454 0.05566 0.05642 Eigenvalues --- 0.05886 0.06100 0.06346 0.06949 0.07108 Eigenvalues --- 0.08098 0.08328 0.08662 0.09229 0.12035 Eigenvalues --- 0.12971 0.14280 0.15004 0.15262 0.15564 Eigenvalues --- 0.15829 0.15955 0.15987 0.15993 0.16004 Eigenvalues --- 0.16021 0.16039 0.16081 0.16917 0.17379 Eigenvalues --- 0.18761 0.19356 0.20704 0.20936 0.21114 Eigenvalues --- 0.21990 0.22746 0.22812 0.22992 0.23645 Eigenvalues --- 0.24015 0.24287 0.24524 0.24944 0.25077 Eigenvalues --- 0.25199 0.25354 0.26056 0.26565 0.27055 Eigenvalues --- 0.28368 0.29410 0.29972 0.30886 0.31844 Eigenvalues --- 0.32786 0.33290 0.33926 0.34417 0.34504 Eigenvalues --- 0.34624 0.34789 0.34927 0.35122 0.35490 Eigenvalues --- 0.35503 0.35537 0.35570 0.35606 0.35694 Eigenvalues --- 0.35834 0.35970 0.36145 0.36331 0.36664 Eigenvalues --- 0.38348 0.39004 0.40531 0.42489 0.42981 Eigenvalues --- 0.43398 0.43948 0.45590 0.45900 0.46340 Eigenvalues --- 0.46554 0.47235 0.47685 0.47954 0.48439 Eigenvalues --- 0.48906 0.49130 0.50669 0.51028 0.52133 Eigenvalues --- 0.52700 0.54031 0.54354 0.56230 0.59798 Eigenvalues --- 0.64632 0.66281 1.27268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-3.11600812D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03386 0.14375 0.00834 0.80257 0.01148 Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.647529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989270 7.925551 6.668343 2 9 0 -2.028229 10.802307 2.837149 3 9 0 2.391100 9.503499 -0.018392 4 8 0 1.075347 8.397856 4.446935 5 7 0 1.119885 11.156102 5.091830 6 7 0 2.129493 10.893409 5.951704 7 7 0 2.733814 12.507390 4.485930 8 7 0 -0.506218 7.357877 6.483809 9 7 0 3.781044 4.284469 11.992062 10 6 0 3.068728 11.728246 5.548424 11 6 0 1.501766 12.113255 4.226171 12 6 0 -0.106919 10.393136 5.136784 13 6 0 -0.065874 9.168156 4.181987 14 6 0 -1.361320 8.310560 4.364271 15 6 0 -1.360251 7.093001 3.428837 16 6 0 -1.492470 7.854033 5.793641 17 6 0 -2.205976 7.239944 8.036165 18 6 0 -0.887112 7.011708 7.763652 19 6 0 2.993959 4.749290 11.278836 20 6 0 0.112628 6.436723 8.682844 21 6 0 -0.104843 6.412650 10.065341 22 6 0 0.834275 5.857811 10.919755 23 6 0 2.016933 5.323381 10.396754 24 6 0 2.249895 5.351645 9.017933 25 6 0 1.301815 5.905290 8.171678 26 6 0 0.050677 9.656702 2.740779 27 6 0 1.176477 9.341460 1.982419 28 6 0 1.295303 9.822045 0.688309 29 6 0 0.326974 10.619199 0.100289 30 6 0 -0.801756 10.940566 0.845826 31 6 0 -0.918484 10.458269 2.137929 32 1 0 4.028414 11.781737 6.042091 33 1 0 0.857903 12.485122 3.442044 34 1 0 0.938956 7.978516 5.313693 35 1 0 -2.220445 8.942254 4.126644 36 1 0 -2.753891 7.027078 8.941800 37 1 0 -1.006061 6.846831 10.484555 38 1 0 0.661442 5.844414 11.989765 39 1 0 3.168338 4.939340 8.616005 40 1 0 1.476616 5.924593 7.102458 41 1 0 1.956729 8.728778 2.413414 42 1 0 0.456137 10.978336 -0.913416 43 1 0 -1.591111 11.560465 0.437696 44 1 0 -0.943936 11.045949 4.885525 45 1 0 -0.221650 10.056371 6.167671 46 1 0 -0.473675 6.482265 3.610619 47 1 0 -2.250296 6.481974 3.596790 48 1 0 -1.354223 7.413453 2.384612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886448 0.000000 3 F 8.726439 5.419547 0.000000 4 O 4.656054 4.243228 4.784642 0.000000 5 N 5.459580 3.888365 5.519190 2.832983 0.000000 6 N 5.960159 5.195711 6.135335 3.098925 1.351925 7 N 7.649175 5.320042 5.424918 4.431738 2.190402 8 N 2.553792 5.242017 7.434835 2.780605 4.359854 9 N 9.350755 12.650783 13.168950 9.009423 10.095262 10 C 7.239755 5.846995 6.033085 4.034643 2.081782 11 C 6.608364 4.013581 5.061428 3.746299 1.345860 12 C 4.091772 3.024430 5.797188 2.419667 1.445402 13 C 4.033891 2.886153 4.877742 1.402122 2.487120 14 C 2.847315 2.997612 5.891646 2.439631 3.844845 15 C 3.720382 3.815133 5.636180 2.944708 5.042362 16 C 1.735117 4.209537 7.182101 2.950093 4.268559 17 C 1.718878 6.304903 9.546344 4.999042 5.921719 18 C 2.540448 6.319907 8.804312 4.095518 5.323784 19 C 8.194162 11.537914 12.271646 7.979222 9.101562 20 C 3.987053 7.603535 9.503055 4.766110 6.015189 21 C 4.706207 8.672674 10.838116 6.074568 6.981125 22 C 6.080259 9.898005 11.634338 6.957539 7.881508 23 C 6.762721 10.174949 11.228920 6.763086 7.935209 24 C 6.292409 9.285158 9.945502 5.617205 7.098094 25 C 4.975428 7.970394 9.011709 4.487526 6.090123 26 C 5.259650 2.375615 3.621336 2.354912 2.986445 27 C 6.427762 3.624193 2.346234 2.640918 3.600634 28 C 7.597043 4.077290 1.342263 4.025415 4.604507 29 C 7.835339 3.615371 2.349358 4.938395 5.082563 30 C 6.912108 2.342801 3.606434 4.791333 4.665588 31 C 5.588155 1.356026 4.063822 3.681327 3.656152 32 H 8.031827 6.921984 6.678369 4.766107 3.123132 33 H 6.782288 3.395220 4.818234 4.214597 2.134648 34 H 4.155579 4.786571 5.732838 0.972481 3.190457 35 H 2.843415 2.271463 6.225968 3.355772 4.121955 36 H 2.455863 7.214271 10.624906 6.061841 6.846696 37 H 4.433985 8.670261 11.353875 6.571970 7.222945 38 H 6.780587 10.751066 12.671877 7.974063 8.718125 39 H 7.115264 9.735187 9.797370 5.807159 7.433983 40 H 4.912883 7.366742 8.021930 3.651007 5.615921 41 H 6.573621 4.512091 2.588929 2.240881 3.710273 42 H 8.869802 4.502199 2.592353 5.981275 6.044430 43 H 7.347681 2.554065 4.505233 5.760737 5.401293 44 H 4.135059 2.330429 6.127807 3.358908 2.077030 45 H 3.528568 3.861674 6.737915 2.719155 2.041215 46 H 4.214376 4.655927 5.523089 2.601612 5.155403 47 H 3.473390 4.392225 6.613752 3.931063 5.953212 48 H 4.613673 3.484739 4.916317 3.335422 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441857 6.403657 0.000000 9 N 9.104484 11.182806 7.626750 0.000000 10 C 1.319753 1.359458 5.723225 9.871053 0.000000 11 C 2.204434 1.319379 5.634053 11.260287 2.086134 12 C 2.432264 3.600479 3.344655 9.971304 3.469394 13 C 3.305757 4.368194 2.961317 9.982307 4.271643 14 C 4.623509 5.865008 2.476135 10.041739 5.719101 15 C 5.743368 6.869820 3.183140 10.375432 6.752333 16 C 4.730899 6.420695 1.301997 8.886629 5.989506 17 C 6.040619 8.046844 2.304972 7.760694 7.359091 18 C 5.239338 7.352353 1.379460 6.863597 6.542296 19 C 8.177764 10.315007 6.484462 1.159420 9.030451 20 C 5.602582 7.831840 2.463179 5.388915 6.823733 21 C 6.480082 8.736914 3.725846 4.831307 7.663527 22 C 7.191409 9.445595 4.870805 3.508375 8.264743 23 C 7.127156 9.330688 5.081004 2.595465 8.101535 24 C 6.334620 8.483981 4.247695 3.511229 7.305411 25 C 5.522198 7.695654 2.868432 4.834146 6.626482 26 C 4.020070 4.286165 4.427754 11.329730 4.613329 27 C 4.367151 4.326198 5.198901 11.513031 4.689750 28 C 5.435718 4.868504 6.550223 12.830374 5.513562 29 C 6.128892 5.347148 7.216630 13.909481 6.199143 30 C 5.887651 5.310891 6.686543 13.767508 6.141296 31 C 4.901468 4.801176 5.354350 12.542142 5.398349 32 H 2.098379 2.150394 6.350475 9.574569 1.080539 33 H 3.232474 2.146914 6.115701 12.202388 3.146021 34 H 3.212637 4.941398 1.960329 8.143958 4.318739 35 H 5.104882 6.114244 3.317386 10.935156 6.144800 36 H 6.909170 8.944468 3.347115 7.715658 8.216987 37 H 6.837633 9.056053 4.064108 5.635126 8.049689 38 H 8.006604 10.246830 5.828341 3.487886 9.050159 39 H 6.605198 8.632596 4.888553 3.493140 7.450451 40 H 5.141946 7.194441 2.523620 5.648772 6.215483 41 H 4.151502 4.379166 4.951120 10.715900 4.479022 42 H 7.066626 6.056299 8.291730 14.913558 7.010233 43 H 6.685218 5.999154 7.442729 14.673225 6.918221 44 H 3.256682 3.977605 4.043264 10.887880 4.123886 45 H 2.505025 4.191720 2.731811 9.124689 3.742355 46 H 5.631639 6.881591 3.003827 9.653059 6.619972 47 H 6.647476 7.870042 3.484809 10.568193 7.721675 48 H 6.080339 6.861180 4.186361 11.334224 6.941876 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336623 1.553672 0.000000 14 C 4.762019 2.550965 1.564250 0.000000 15 C 5.833510 3.921583 2.559085 1.535411 0.000000 16 C 5.437222 2.966186 2.521809 1.506225 2.487759 17 C 7.211974 4.770228 4.811728 3.916947 4.686610 18 C 6.651789 4.352378 4.260636 3.669834 4.361317 19 C 10.305081 8.899059 8.902483 8.914163 9.277639 20 C 7.349467 5.317514 5.267856 4.932936 5.495876 21 C 8.317091 6.335215 6.496782 6.138648 6.788380 22 C 9.185869 7.409303 7.560831 7.335597 7.902878 23 C 9.189335 7.607920 7.598928 7.531711 7.942845 24 C 8.321061 6.784875 6.581407 6.591860 6.877751 25 C 7.358386 5.597846 5.332401 5.232013 5.567027 26 C 3.216630 2.511576 1.526219 2.538023 3.006111 27 C 3.580934 3.564147 2.532108 3.629929 3.685468 28 C 4.220041 4.699075 3.806069 4.780683 4.691497 29 C 4.542603 5.060202 4.349726 5.134363 5.134202 30 C 4.255367 4.381187 3.848757 4.428261 4.667721 31 C 3.599631 3.107412 2.563106 3.124957 3.631340 32 H 3.129124 4.455196 5.201344 6.626717 7.605987 33 H 1.080602 2.859970 3.521809 4.816889 5.830553 34 H 4.312254 2.637337 1.925016 2.510563 3.102123 35 H 4.890809 2.755438 2.167089 1.092521 2.155599 36 H 8.137381 5.728434 5.870730 4.953822 5.686768 37 H 8.555219 6.479459 6.781951 6.302903 7.068889 38 H 10.013886 8.261029 8.516903 8.265688 8.884576 39 H 8.573982 7.250944 6.928458 7.068250 7.214782 40 H 6.824456 5.132186 4.629160 4.609163 4.786280 41 H 3.866234 3.800720 2.722467 3.871717 3.835258 42 H 5.366259 6.104458 5.432530 6.186611 6.103298 43 H 4.921789 5.064278 4.697787 5.102223 5.381307 44 H 2.748700 1.090823 2.189079 2.815719 4.233327 45 H 3.312153 1.090551 2.180855 2.756620 4.192754 46 H 5.999110 4.214096 2.776108 2.167617 1.091814 47 H 6.795985 4.718351 3.511372 2.173253 1.092585 48 H 5.799669 4.243670 2.823010 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614952 5.704188 0.000000 20 C 3.596193 2.537574 1.474788 4.229500 0.000000 21 C 4.717046 3.035907 2.503715 3.720471 1.399704 22 C 5.972913 4.412313 3.775664 2.453975 2.420679 23 C 6.317338 5.203706 4.268155 1.436046 2.793456 24 C 5.537446 4.938050 3.764285 2.455227 2.420246 25 C 4.154599 3.755565 2.486373 3.722111 1.399242 26 C 3.866637 6.242942 5.753668 10.278328 6.758716 27 C 4.884785 7.246047 6.565728 10.526852 7.380038 28 C 6.140779 8.539156 7.919685 11.864971 8.761947 29 C 6.585649 8.989623 8.556583 12.904593 9.549832 30 C 5.872362 8.207766 7.956100 12.711689 9.085128 31 C 4.525012 6.841378 6.597615 11.465419 7.750609 32 H 6.780025 7.966922 7.062531 8.828868 7.132751 33 H 5.700986 7.616114 7.188855 11.217002 8.037696 34 H 2.481467 4.224682 3.204924 7.087585 3.796198 35 H 2.119682 4.264085 4.328119 9.794121 5.699112 36 H 3.490837 1.079674 2.207518 6.609677 2.938113 37 H 4.822419 2.754804 2.728488 4.585926 2.160050 38 H 6.860748 5.079424 4.649799 2.673079 3.404079 39 H 6.179345 5.874712 4.633345 2.675293 3.403526 40 H 3.775078 4.020378 2.684437 4.596281 2.149502 41 H 4.907961 7.152627 6.297682 9.772813 6.925314 42 H 7.651336 10.057704 9.634830 13.924530 10.622262 43 H 6.514101 8.762517 8.651961 13.599459 9.855857 44 H 3.363613 5.099505 4.956001 9.799457 6.064728 45 H 2.570054 3.919322 3.501424 8.039233 4.420373 46 H 2.772233 4.812526 4.207009 8.592394 5.106202 47 H 2.698703 4.503835 4.416064 9.461407 5.608333 48 H 3.440160 5.718011 5.414209 10.252398 6.540136 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012320 9.052141 9.014310 7.922925 6.718118 27 C 8.692142 9.598379 9.362283 8.159001 7.080247 28 C 10.075372 10.982267 10.724394 9.501493 8.446409 29 C 10.825145 11.831695 11.701232 10.534188 9.397796 30 C 10.295007 11.401537 11.433197 10.360114 9.134940 31 C 8.937164 10.067614 10.158343 9.135135 7.878165 32 H 7.880193 8.311861 8.044844 7.305125 6.819246 33 H 9.037138 9.991895 10.049969 9.160496 8.115460 34 H 5.110734 5.994687 5.835176 4.726564 3.549368 35 H 6.792848 8.061728 8.388438 7.536652 6.163747 36 H 2.942333 4.260801 5.270696 5.277381 4.277879 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256302 9.047662 8.679520 7.423655 6.446596 42 H 11.903499 12.899097 12.741057 11.554606 10.439823 43 H 11.018191 12.176876 12.292356 11.266022 10.008222 44 H 7.000145 8.154186 8.478689 7.726737 6.501429 45 H 5.336870 6.428467 6.730349 6.030504 4.854737 46 H 6.465627 7.451453 7.321050 6.159155 4.928340 47 H 6.815419 7.970569 8.111171 7.135696 5.820624 48 H 7.845774 8.947526 8.940219 7.825706 6.543641 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588992 5.528963 6.322442 7.096277 7.144178 33 H 3.023797 3.480604 3.855691 3.864049 3.446805 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754824 4.036848 4.995665 5.051042 4.095082 36 H 7.296108 8.320885 9.608742 10.028328 9.201685 37 H 8.305307 9.125401 10.493550 11.128374 10.474039 38 H 10.022491 10.613273 11.997760 12.816789 12.340952 39 H 8.154238 8.206743 9.497233 10.623161 10.590186 40 H 5.914912 6.162780 7.507617 8.508311 8.336451 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742116 3.978625 4.912103 4.969488 4.043574 45 H 3.460850 4.470144 5.690295 6.118078 5.425897 46 H 3.332959 3.680900 4.777374 5.484311 5.256250 47 H 4.013244 4.746116 5.673324 5.998705 5.435541 48 H 2.670723 3.206776 3.962164 4.280346 3.887622 31 32 33 34 35 31 C 0.000000 32 H 6.439398 0.000000 33 H 2.994060 4.160185 0.000000 34 H 4.436749 4.953767 4.880486 0.000000 35 H 2.819290 7.125997 4.743081 3.509942 0.000000 36 H 7.838013 8.775805 8.548837 5.263602 5.209433 37 H 9.094851 8.332749 9.212038 5.639291 6.803569 38 H 10.992839 9.053349 10.825948 7.014367 8.929197 39 H 9.440665 7.360921 9.436462 5.011187 8.075684 40 H 7.137035 6.476278 7.538035 2.776212 5.624056 41 H 3.366582 5.174914 4.046680 3.163918 4.519902 42 H 3.386850 7.860387 4.626213 6.928847 6.059037 43 H 2.134960 7.939600 3.984816 6.557968 4.567213 44 H 2.809858 5.157838 2.720566 3.624605 2.575055 45 H 4.109248 4.588649 3.807007 2.528590 3.066305 46 H 4.263247 7.366496 6.151082 2.671097 3.060888 47 H 4.439923 8.572583 6.761851 3.919021 2.516866 48 H 3.085713 7.837847 5.633248 3.762644 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338267 0.000000 38 H 4.727926 2.459891 0.000000 39 H 6.287892 4.955361 4.299528 0.000000 40 H 4.742978 4.295670 4.955472 2.474565 0.000000 41 H 8.228338 8.801316 10.084831 7.368852 5.484624 42 H 11.092429 12.211514 13.888534 11.603248 9.530788 43 H 9.706876 11.113055 13.084248 11.548870 9.251651 44 H 5.990044 6.998970 8.950052 8.253360 6.082939 45 H 4.825418 5.436169 7.239974 6.608356 4.563937 46 H 5.823890 6.904154 8.479708 6.379559 4.038264 47 H 5.396283 7.008748 8.906556 7.545451 5.146869 48 H 6.716031 8.127198 9.939002 8.087340 5.699862 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460322 5.965944 4.524019 0.000000 45 H 4.538973 7.172949 6.080323 1.773375 0.000000 46 H 3.519515 6.445625 6.091323 4.761696 4.401848 47 H 4.914017 6.919827 6.017098 4.919073 4.847798 48 H 3.562768 5.182931 4.587407 4.429213 4.751765 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327628 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5816140157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5391632209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000003 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1367 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 3658 3552. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 0.000000250 0.000000131 2 9 0.000000154 0.000000983 0.000000713 3 9 -0.000000316 0.000000832 0.000000053 4 8 -0.000000056 0.000000136 -0.000000021 5 7 0.000000499 -0.000000117 0.000000550 6 7 0.000000414 -0.000000413 0.000000422 7 7 0.000000517 -0.000000233 0.000000684 8 7 -0.000000014 -0.000000168 -0.000000168 9 7 -0.000000214 -0.000002082 -0.000001238 10 6 0.000000599 -0.000000519 0.000000443 11 6 0.000000572 0.000000129 0.000000672 12 6 0.000000370 0.000000103 0.000000406 13 6 -0.000000092 0.000000387 0.000000169 14 6 -0.000000131 0.000000504 0.000000106 15 6 -0.000000460 0.000000755 -0.000000172 16 6 -0.000000236 0.000000330 0.000000059 17 6 0.000000026 -0.000000137 -0.000000056 18 6 -0.000000067 -0.000000180 -0.000000196 19 6 -0.000000068 -0.000001806 -0.000000972 20 6 -0.000000075 -0.000000677 -0.000000495 21 6 0.000000012 -0.000000927 -0.000000433 22 6 -0.000000057 -0.000001250 -0.000000602 23 6 -0.000000140 -0.000001360 -0.000000908 24 6 -0.000000243 -0.000001137 -0.000000925 25 6 -0.000000298 -0.000000743 -0.000000671 26 6 -0.000000030 0.000000650 0.000000323 27 6 -0.000000084 0.000000596 0.000000061 28 6 -0.000000227 0.000000940 0.000000151 29 6 -0.000000046 0.000001151 0.000000480 30 6 0.000000035 0.000001192 0.000000679 31 6 0.000000011 0.000001066 0.000000453 32 1 0.000000626 -0.000000777 0.000000407 33 1 0.000000518 0.000000366 0.000000824 34 1 -0.000000086 -0.000000118 -0.000000191 35 1 -0.000000069 0.000000755 0.000000315 36 1 0.000000025 -0.000000238 -0.000000096 37 1 0.000000158 -0.000000883 -0.000000252 38 1 0.000000090 -0.000001513 -0.000000603 39 1 -0.000000351 -0.000001211 -0.000001048 40 1 -0.000000315 -0.000000565 -0.000000681 41 1 -0.000000222 0.000000376 -0.000000089 42 1 -0.000000131 0.000001379 0.000000552 43 1 0.000000117 0.000001442 0.000000839 44 1 0.000000401 0.000000393 0.000000641 45 1 0.000000345 -0.000000085 0.000000388 46 1 -0.000000516 0.000000542 -0.000000373 47 1 -0.000000503 0.000000892 -0.000000224 48 1 -0.000000464 0.000000990 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000148 RMS 0.000000030 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 20 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 55 56 DE= 1.72D-10 DEPred=-6.65D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00017 0.00083 0.00254 0.00355 0.00520 Eigenvalues --- 0.00656 0.00696 0.01038 0.01337 0.01616 Eigenvalues --- 0.01809 0.01847 0.01929 0.01948 0.02054 Eigenvalues --- 0.02099 0.02115 0.02147 0.02170 0.02196 Eigenvalues --- 0.02200 0.02218 0.02226 0.02234 0.02245 Eigenvalues --- 0.02265 0.02303 0.02364 0.02427 0.02497 Eigenvalues --- 0.02608 0.03029 0.03474 0.03883 0.04362 Eigenvalues --- 0.04435 0.04779 0.05223 0.05347 0.05494 Eigenvalues --- 0.05613 0.06108 0.06299 0.06457 0.07254 Eigenvalues --- 0.07951 0.08172 0.08657 0.09078 0.11572 Eigenvalues --- 0.13226 0.14068 0.14355 0.15148 0.15158 Eigenvalues --- 0.15818 0.15907 0.15978 0.15991 0.15996 Eigenvalues --- 0.16004 0.16031 0.16112 0.16938 0.17188 Eigenvalues --- 0.17944 0.19183 0.19733 0.20155 0.20949 Eigenvalues --- 0.21577 0.21950 0.22610 0.22708 0.23132 Eigenvalues --- 0.23527 0.24217 0.24526 0.24771 0.24929 Eigenvalues --- 0.24972 0.25431 0.25857 0.26180 0.26579 Eigenvalues --- 0.28255 0.29462 0.30167 0.30822 0.32007 Eigenvalues --- 0.32737 0.32850 0.34183 0.34370 0.34565 Eigenvalues --- 0.34613 0.34665 0.34932 0.35360 0.35394 Eigenvalues --- 0.35506 0.35516 0.35592 0.35637 0.35682 Eigenvalues --- 0.35874 0.36058 0.36100 0.36342 0.37228 Eigenvalues --- 0.37778 0.38652 0.39888 0.41881 0.42856 Eigenvalues --- 0.43134 0.43751 0.45492 0.45885 0.46024 Eigenvalues --- 0.46636 0.47389 0.47530 0.47975 0.48441 Eigenvalues --- 0.48888 0.49687 0.50713 0.51597 0.52495 Eigenvalues --- 0.52732 0.54086 0.54497 0.56173 0.59631 Eigenvalues --- 0.63675 0.65850 1.26214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-6.20429408D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.91560 0.02898 0.05981 -0.00467 0.00027 Iteration 1 RMS(Cart)= 0.00002975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 -0.00001 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 -0.00001 -0.00001 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 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0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.316741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989277 7.925507 6.668338 2 9 0 -2.028213 10.802311 2.837141 3 9 0 2.391107 9.503432 -0.018380 4 8 0 1.075339 8.397860 4.446952 5 7 0 1.119883 11.156120 5.091838 6 7 0 2.129504 10.893430 5.951695 7 7 0 2.733783 12.507434 4.485930 8 7 0 -0.506219 7.357885 6.483807 9 7 0 3.781036 4.284458 11.992060 10 6 0 3.068723 11.728281 5.548408 11 6 0 1.501736 12.113293 4.226188 12 6 0 -0.106913 10.393147 5.136799 13 6 0 -0.065875 9.168166 4.181999 14 6 0 -1.361327 8.310582 4.364279 15 6 0 -1.360279 7.093040 3.428823 16 6 0 -1.492478 7.854027 5.793640 17 6 0 -2.205980 7.239908 8.036162 18 6 0 -0.887110 7.011697 7.763646 19 6 0 2.993955 4.749279 11.278830 20 6 0 0.112637 6.436720 8.682836 21 6 0 -0.104829 6.412657 10.065336 22 6 0 0.834289 5.857822 10.919747 23 6 0 2.016941 5.323380 10.396746 24 6 0 2.249899 5.351636 9.017927 25 6 0 1.301822 5.905281 8.171670 26 6 0 0.050688 9.656697 2.740789 27 6 0 1.176483 9.341431 1.982435 28 6 0 1.295315 9.821998 0.688317 29 6 0 0.326999 10.619160 0.100289 30 6 0 -0.801732 10.940544 0.845821 31 6 0 -0.918466 10.458262 2.137927 32 1 0 4.028416 11.781778 6.042060 33 1 0 0.857856 12.485163 3.442075 34 1 0 0.938934 7.978525 5.313711 35 1 0 -2.220446 8.942293 4.126669 36 1 0 -2.753899 7.027023 8.941790 37 1 0 -1.006045 6.846843 10.484550 38 1 0 0.661458 5.844430 11.989757 39 1 0 3.168336 4.939320 8.615997 40 1 0 1.476620 5.924573 7.102449 41 1 0 1.956727 8.728748 2.413438 42 1 0 0.456165 10.978284 -0.913420 43 1 0 -1.591081 11.560443 0.437680 44 1 0 -0.943938 11.045958 4.885562 45 1 0 -0.221619 10.056362 6.167683 46 1 0 -0.473702 6.482302 3.610585 47 1 0 -2.250322 6.482010 3.596778 48 1 0 -1.354264 7.413506 2.384601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886483 0.000000 3 F 8.726430 5.419545 0.000000 4 O 4.656047 4.243219 4.784635 0.000000 5 N 5.459617 3.888360 5.519213 2.832994 0.000000 6 N 5.960207 5.195705 6.135334 3.098932 1.351922 7 N 7.649208 5.320015 5.424967 4.431767 2.190399 8 N 2.553787 5.242013 7.434803 2.780584 4.359859 9 N 9.350743 12.650783 13.168913 9.009414 10.095273 10 C 7.239800 5.846977 6.033096 4.034661 2.081778 11 C 6.608393 4.013560 5.061493 3.746331 1.345861 12 C 4.091807 3.024440 5.797204 2.419664 1.445399 13 C 4.033902 2.886146 4.877740 1.402120 2.487124 14 C 2.847314 2.997598 5.891634 2.439629 3.844845 15 C 3.720362 3.815090 5.636142 2.944720 5.042364 16 C 1.735113 4.209545 7.182085 2.950085 4.268579 17 C 1.718878 6.304929 9.546329 4.999033 5.921750 18 C 2.540444 6.319914 8.804282 4.095499 5.323798 19 C 8.194152 11.537914 12.271608 7.979210 9.101573 20 C 3.987049 7.603537 9.503016 4.766086 6.015193 21 C 4.706203 8.672673 10.838077 6.074542 6.981121 22 C 6.080251 9.898000 11.634293 6.957512 7.881501 23 C 6.762714 10.174948 11.228877 6.763068 7.935213 24 C 6.292404 9.285161 9.945461 5.617195 7.098109 25 C 4.975424 7.970397 9.011667 4.487512 6.090137 26 C 5.259663 2.375614 3.621334 2.354904 2.986449 27 C 6.427760 3.624191 2.346234 2.640910 3.600651 28 C 7.597044 4.077290 1.342261 4.025407 4.604525 29 C 7.835351 3.615373 2.349356 4.938387 5.082573 30 C 6.912128 2.342802 3.606432 4.791324 4.665591 31 C 5.588178 1.356026 4.063820 3.681319 3.656154 32 H 8.031878 6.921966 6.678367 4.766123 3.123128 33 H 6.782306 3.395192 4.818333 4.214632 2.134651 34 H 4.155559 4.786556 5.732831 0.972481 3.190467 35 H 2.843421 2.271453 6.225972 3.355769 4.121939 36 H 2.455862 7.214302 10.624893 6.061833 6.846734 37 H 4.433982 8.670260 11.353839 6.571940 7.222935 38 H 6.780579 10.751060 12.671833 7.974034 8.718113 39 H 7.115257 9.735191 9.797329 5.807156 7.434006 40 H 4.912884 7.366751 8.021890 3.651005 5.615951 41 H 6.573609 4.512087 2.588930 2.240873 3.710291 42 H 8.869813 4.502201 2.592351 5.981267 6.044441 43 H 7.347709 2.554068 4.505231 5.760729 5.401296 44 H 4.135084 2.330459 6.127851 3.358910 2.077028 45 H 3.528616 3.861700 6.737911 2.719125 2.041210 46 H 4.214359 4.655878 5.523019 2.601615 5.155405 47 H 3.473358 4.392195 6.613715 3.931068 5.953216 48 H 4.613656 3.484680 4.916291 3.335448 5.240009 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441875 6.403669 0.000000 9 N 9.104509 11.182847 7.626753 0.000000 10 C 1.319753 1.359458 5.723245 9.871096 0.000000 11 C 2.204435 1.319377 5.634060 11.260313 2.086133 12 C 2.432262 3.600472 3.344650 9.971300 3.469390 13 C 3.305759 4.368200 2.961307 9.982303 4.271646 14 C 4.623515 5.865006 2.476134 10.041744 5.719106 15 C 5.743381 6.869824 3.183157 10.375465 6.752344 16 C 4.730930 6.420715 1.301996 8.886630 5.989535 17 C 6.040665 8.046878 2.304976 7.760681 7.359137 18 C 5.239368 7.352375 1.379461 6.863593 6.542328 19 C 8.177789 10.315045 6.484465 1.159419 9.030492 20 C 5.602602 7.831858 2.463181 5.388909 6.823760 21 C 6.480094 8.736922 3.725845 4.831299 7.663545 22 C 7.191417 9.445604 4.870803 3.508368 8.264760 23 C 7.127173 9.330715 5.081008 2.595461 8.101566 24 C 6.334647 8.484020 4.247704 3.511227 7.305452 25 C 5.522225 7.695688 2.868441 4.834145 6.626519 26 C 4.020062 4.286166 4.427738 11.329717 4.613320 27 C 4.367147 4.326228 5.198874 11.513005 4.689754 28 C 5.435714 4.868534 6.550197 12.830346 5.513563 29 C 6.128882 5.347152 7.216610 13.909459 6.199129 30 C 5.887641 5.310876 6.686528 13.767494 6.141277 31 C 4.901460 4.801161 5.354339 12.542133 5.398334 32 H 2.098379 2.150394 6.350502 9.574628 1.080539 33 H 3.232475 2.146913 6.115702 12.202410 3.146021 34 H 3.212655 4.941429 1.960302 8.143956 4.318767 35 H 5.104872 6.114220 3.317382 10.935155 6.144785 36 H 6.909225 8.944510 3.347121 7.715646 8.217043 37 H 6.837639 9.056051 4.064104 5.635118 8.049700 38 H 8.006607 10.246833 5.828337 3.487876 9.050171 39 H 6.605232 8.632649 4.888562 3.493144 7.450503 40 H 5.141987 7.194490 2.523639 5.648771 6.215534 41 H 4.151500 4.379213 4.951088 10.715868 4.479036 42 H 7.066616 6.056304 8.291709 14.913534 7.010220 43 H 6.685209 5.999131 7.442719 14.673218 6.918200 44 H 3.256678 3.977594 4.043249 10.887864 4.123879 45 H 2.505017 4.191712 2.731796 9.124665 3.742347 46 H 5.631654 6.881600 3.003849 9.653106 6.619987 47 H 6.647490 7.870046 3.484822 10.568220 7.721687 48 H 6.080350 6.861182 4.186378 11.334263 6.941885 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.336634 1.553674 0.000000 14 C 4.762017 2.550964 1.564248 0.000000 15 C 5.833512 3.921583 2.559083 1.535411 0.000000 16 C 5.437239 2.966202 2.521813 1.506225 2.487757 17 C 7.212000 4.770252 4.811736 3.916951 4.686615 18 C 6.651803 4.352382 4.260631 3.669834 4.361330 19 C 10.305105 8.899054 8.902479 8.914167 9.277671 20 C 7.349476 5.317508 5.267846 4.932937 5.495898 21 C 8.317088 6.335201 6.496768 6.138644 6.788400 22 C 9.185867 7.409286 7.560815 7.335593 7.902900 23 C 9.189349 7.607912 7.598919 7.531715 7.942875 24 C 8.321089 6.784876 6.581406 6.591871 6.877787 25 C 7.358411 5.597848 5.332399 5.232023 5.567059 26 C 3.216646 2.511586 1.526217 2.538018 3.006087 27 C 3.580982 3.564158 2.532105 3.629919 3.685439 28 C 4.220092 4.699090 3.806068 4.780672 4.691457 29 C 4.542629 5.060217 4.349723 5.134353 5.134157 30 C 4.255371 4.381200 3.848753 4.428249 4.667672 31 C 3.599630 3.107425 2.563101 3.124947 3.631298 32 H 3.129123 4.455192 5.201347 6.626724 7.606004 33 H 1.080603 2.859966 3.521823 4.816883 5.830548 34 H 4.312280 2.637326 1.925009 2.510555 3.102139 35 H 4.890786 2.755424 2.167085 1.092522 2.155601 36 H 8.137412 5.728462 5.870739 4.953826 5.686769 37 H 8.555207 6.479440 6.781932 6.302894 7.068902 38 H 10.013877 8.261008 8.516885 8.265681 8.884596 39 H 8.574023 7.250951 6.928462 7.068264 7.214820 40 H 6.824498 5.132203 4.629170 4.609182 4.786317 41 H 3.866293 3.800727 2.722465 3.871709 3.835242 42 H 5.366287 6.104473 5.432527 6.186600 6.103250 43 H 4.921784 5.064293 4.697784 5.102212 5.381255 44 H 2.748691 1.090823 2.189086 2.815711 4.233318 45 H 3.312147 1.090551 2.180846 2.756619 4.192753 46 H 5.999116 4.214092 2.776096 2.167613 1.091814 47 H 6.795987 4.718353 3.511371 2.173257 1.092586 48 H 5.799670 4.243670 2.823016 2.173458 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432105 0.000000 18 C 2.226413 1.365929 0.000000 19 C 7.736592 6.614941 5.704184 0.000000 20 C 3.596194 2.537574 1.474789 4.229496 0.000000 21 C 4.717044 3.035905 2.503715 3.720465 1.399706 22 C 5.972910 4.412307 3.775661 2.453969 2.420677 23 C 6.317340 5.203700 4.268154 1.436044 2.793454 24 C 5.537452 4.938045 3.764286 2.455226 2.420244 25 C 4.154606 3.755564 2.486376 3.722109 1.399242 26 C 3.866637 6.242948 5.753659 10.278313 6.758700 27 C 4.884773 7.246038 6.565705 10.526825 7.380007 28 C 6.140767 8.539151 7.919663 11.864941 8.761916 29 C 6.585643 8.989628 8.556570 12.904570 9.549810 30 C 5.872361 8.207779 7.956094 12.711675 9.085115 31 C 4.525015 6.841394 6.597613 11.465410 7.750600 32 H 6.780059 7.966976 7.062572 8.828924 7.132788 33 H 5.700995 7.616129 7.188860 11.217021 8.037699 34 H 2.481450 4.224663 3.204899 7.087580 3.796173 35 H 2.119682 4.264090 4.328117 9.794119 5.699109 36 H 3.490841 1.079675 2.207523 6.609667 2.938120 37 H 4.822414 2.754804 2.728487 4.585920 2.160052 38 H 6.860743 5.079417 4.649795 2.673072 3.404077 39 H 6.179353 5.874707 4.633345 2.675295 3.403523 40 H 3.775092 4.020382 2.684445 4.596279 2.149504 41 H 4.907944 7.152608 6.297651 9.772778 6.925274 42 H 7.651329 10.057708 9.634816 13.924505 10.622238 43 H 6.514104 8.762537 8.651962 13.599451 9.855851 44 H 3.363617 5.099514 4.955992 9.799441 6.064711 45 H 2.570072 3.919352 3.501423 8.039209 4.420355 46 H 2.772231 4.812535 4.207028 8.592438 5.106232 47 H 2.698696 4.503832 4.416073 9.461433 5.608352 48 H 3.440161 5.718015 5.414223 10.252435 6.540158 21 22 23 24 25 21 C 0.000000 22 C 1.385570 0.000000 23 C 2.407959 1.399222 0.000000 24 C 2.787037 2.424272 1.398645 0.000000 25 C 2.412896 2.787968 2.408520 1.386191 0.000000 26 C 8.012302 9.052118 9.014292 7.922913 6.718105 27 C 8.692110 9.598343 9.362251 8.158973 7.080217 28 C 10.075341 10.982232 10.724360 9.501462 8.446377 29 C 10.825123 11.831667 11.701205 10.534164 9.397772 30 C 10.294994 11.401518 11.433180 10.360100 9.134926 31 C 8.937154 10.067599 10.158332 9.135128 7.878157 32 H 7.880223 8.311891 8.044887 7.305178 6.819293 33 H 9.037128 9.991886 10.049978 9.160520 8.115480 34 H 5.110707 5.994662 5.835164 4.726562 3.549360 35 H 6.792839 8.061717 8.388435 7.536658 6.163753 36 H 2.942341 4.260803 5.270694 5.277378 4.277881 37 H 1.084642 2.134102 3.386310 3.871408 3.400324 38 H 2.147901 1.083961 2.155577 3.405549 3.871894 39 H 3.871036 3.405684 2.155059 1.084010 2.148111 40 H 3.393805 3.871539 3.392016 2.143659 1.083587 41 H 8.256260 9.047617 8.679479 7.423619 6.446557 42 H 11.903476 12.899068 12.741028 11.554579 10.439796 43 H 11.018186 12.176865 12.292346 11.266014 10.008214 44 H 7.000117 8.154155 8.478670 7.726729 6.501423 45 H 5.336847 6.428437 6.730323 6.030485 4.854721 46 H 6.465658 7.451488 7.321092 6.159201 4.928381 47 H 6.815437 7.970590 8.111197 7.135726 5.820651 48 H 7.845793 8.947549 8.940252 7.825747 6.543676 26 27 28 29 30 26 C 0.000000 27 C 1.393523 0.000000 28 C 2.406047 1.385571 0.000000 29 C 2.823990 2.428309 1.385236 0.000000 30 C 2.442496 2.786106 2.381923 1.390374 0.000000 31 C 1.394707 2.379138 2.721586 2.393541 1.384111 32 H 5.588978 5.528958 6.322432 7.096253 7.144152 33 H 3.023829 3.480679 3.855775 3.864105 3.446827 34 H 3.197682 3.607124 4.991961 5.875984 5.636091 35 H 2.754830 4.036853 4.995671 5.051048 4.095085 36 H 7.296117 8.320878 9.608738 10.028336 9.201702 37 H 8.305288 9.125369 10.493522 11.128353 10.474026 38 H 10.022467 10.613236 11.997724 12.816761 12.340933 39 H 8.154228 8.206717 9.497203 10.623137 10.590173 40 H 5.914906 6.162755 7.507589 8.508291 8.336441 41 H 2.145048 1.081631 2.146790 3.402988 3.867630 42 H 3.906948 3.403545 2.146329 1.083172 2.163021 43 H 3.409394 3.869069 3.378801 2.163072 1.083479 44 H 2.742149 3.978661 4.912148 4.969534 4.043617 45 H 3.460851 4.470136 5.690296 6.118087 5.425912 46 H 3.332914 3.680843 4.777305 5.484240 5.256182 47 H 4.013229 4.746092 5.673290 5.998669 5.435504 48 H 2.670705 3.206761 3.962132 4.280297 3.887561 31 32 33 34 35 31 C 0.000000 32 H 6.439378 0.000000 33 H 2.994069 4.160184 0.000000 34 H 4.436737 4.953799 4.880511 0.000000 35 H 2.819292 7.125986 4.743052 3.509929 0.000000 36 H 7.838033 8.775872 8.548856 5.263585 5.209436 37 H 9.094841 8.332772 9.212016 5.639257 6.803553 38 H 10.992823 9.053375 10.825931 7.014339 8.929182 39 H 9.440659 7.360985 9.436500 5.011196 8.075694 40 H 7.137033 6.476337 7.538074 2.776222 5.624074 41 H 3.366580 5.174918 4.046760 3.163909 4.519905 42 H 3.386850 7.860362 4.626270 6.928837 6.059043 43 H 2.134961 7.939573 3.984820 6.557957 4.567215 44 H 2.809899 5.157831 2.720557 3.624592 2.575033 45 H 4.109264 4.588642 3.807004 2.528549 3.066300 46 H 4.263190 7.366518 6.151080 2.671117 3.060885 47 H 4.439894 8.572601 6.761845 3.919026 2.516877 48 H 3.085661 7.837860 5.633243 3.762670 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338283 0.000000 38 H 4.727928 2.459888 0.000000 39 H 6.287886 4.955360 4.299526 0.000000 40 H 4.742981 4.295675 4.955472 2.474561 0.000000 41 H 8.228320 8.801275 10.084786 7.368819 5.484589 42 H 11.092436 12.211494 13.888506 11.603221 9.530764 43 H 9.706902 11.113051 13.084236 11.548861 9.251647 44 H 5.990057 6.998935 8.950016 8.253361 6.082950 45 H 4.825455 5.436146 7.239942 6.608340 4.563934 46 H 5.823897 6.904178 8.479741 6.379607 4.038308 47 H 5.396275 7.008760 8.906574 7.545482 5.146898 48 H 6.716031 8.127209 9.939022 8.087385 5.699904 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950663 2.521031 0.000000 44 H 4.460349 5.965992 4.524063 0.000000 45 H 4.538954 7.172959 6.080347 1.773380 0.000000 46 H 3.519470 6.445551 6.091255 4.761685 4.401841 47 H 4.913999 6.919786 6.017058 4.919067 4.847801 48 H 3.562774 5.182879 4.587338 4.429207 4.751766 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327614 0.0729502 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5816975858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5392468165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000045 -0.000014 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2956 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1285 223. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000002636 0.000001374 0.000000631 2 9 0.000000663 0.000001199 0.000000513 3 9 0.000001053 0.000000351 -0.000000456 4 8 0.000000778 -0.000000425 0.000000456 5 7 -0.000001980 0.000001540 -0.000001210 6 7 0.000001886 -0.000000795 0.000000325 7 7 0.000002451 0.000001272 0.000001109 8 7 0.000000302 -0.000001639 0.000002237 9 7 0.000000849 -0.000003155 -0.000000153 10 6 0.000001228 -0.000000075 0.000000942 11 6 0.000000154 -0.000002083 0.000000091 12 6 -0.000000348 -0.000002125 0.000000910 13 6 0.000000539 0.000001743 0.000000147 14 6 -0.000002364 -0.000000133 -0.000001281 15 6 -0.000000248 0.000000467 -0.000000156 16 6 0.000000708 0.000001670 0.000000224 17 6 0.000001440 -0.000000305 -0.000002424 18 6 0.000000453 -0.000000390 0.000000492 19 6 0.000000837 -0.000000947 -0.000001129 20 6 -0.000001360 -0.000000237 0.000000190 21 6 -0.000001212 0.000000312 -0.000003063 22 6 -0.000000527 -0.000001817 0.000001561 23 6 -0.000001093 -0.000001661 -0.000000321 24 6 0.000001025 -0.000001631 -0.000003160 25 6 -0.000001155 -0.000000568 -0.000001109 26 6 -0.000001682 0.000001188 0.000000772 27 6 0.000001158 0.000001138 -0.000001172 28 6 -0.000000992 0.000001630 0.000001499 29 6 -0.000001863 0.000001070 0.000000737 30 6 0.000000633 0.000001499 -0.000001028 31 6 -0.000000976 0.000002025 0.000000746 32 1 0.000000856 -0.000000827 0.000000500 33 1 0.000000551 0.000000083 0.000001098 34 1 0.000000730 -0.000001195 0.000000655 35 1 0.000000238 0.000000079 0.000000490 36 1 0.000000740 -0.000000204 -0.000000255 37 1 0.000000738 -0.000001140 -0.000000662 38 1 0.000000213 -0.000001568 -0.000000420 39 1 -0.000000115 -0.000001163 -0.000000808 40 1 -0.000000503 -0.000000231 -0.000000068 41 1 0.000000231 -0.000000029 -0.000000024 42 1 -0.000000077 0.000001430 0.000000754 43 1 0.000000406 0.000001296 0.000001162 44 1 0.000000325 -0.000000064 0.000000467 45 1 -0.000000737 0.000000718 0.000000512 46 1 -0.000000264 0.000000046 -0.000000548 47 1 -0.000000464 0.000001208 -0.000000165 48 1 -0.000000587 0.000001071 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003160 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002565 RMS 0.000000699 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 22 23 24 25 26 27 28 29 30 21 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= 2.02D-10 DEPred=-6.32D-12 R=-3.20D+01 Trust test=-3.20D+01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00014 0.00126 0.00252 0.00385 0.00440 Eigenvalues --- 0.00756 0.00921 0.01025 0.01226 0.01532 Eigenvalues --- 0.01595 0.01886 0.01919 0.01966 0.02050 Eigenvalues --- 0.02091 0.02144 0.02155 0.02173 0.02184 Eigenvalues --- 0.02206 0.02219 0.02230 0.02243 0.02256 Eigenvalues --- 0.02274 0.02297 0.02343 0.02358 0.02521 Eigenvalues --- 0.02564 0.02815 0.03242 0.04188 0.04519 Eigenvalues --- 0.04765 0.05117 0.05123 0.05293 0.05576 Eigenvalues --- 0.05619 0.05933 0.06055 0.06383 0.06964 Eigenvalues --- 0.07362 0.08156 0.08364 0.09058 0.11960 Eigenvalues --- 0.13598 0.14213 0.14693 0.15144 0.15220 Eigenvalues --- 0.15774 0.15883 0.15948 0.15992 0.15998 Eigenvalues --- 0.16005 0.16017 0.16118 0.16476 0.17061 Eigenvalues --- 0.18006 0.18828 0.19649 0.20485 0.21276 Eigenvalues --- 0.21314 0.22027 0.22656 0.22942 0.23062 Eigenvalues --- 0.23942 0.24260 0.24429 0.24603 0.24896 Eigenvalues --- 0.24922 0.25228 0.25578 0.26405 0.26566 Eigenvalues --- 0.28059 0.29256 0.29606 0.30461 0.30728 Eigenvalues --- 0.32537 0.33034 0.33570 0.34407 0.34518 Eigenvalues --- 0.34611 0.34747 0.34887 0.35238 0.35364 Eigenvalues --- 0.35502 0.35543 0.35556 0.35619 0.35701 Eigenvalues --- 0.35842 0.35937 0.36132 0.36235 0.37290 Eigenvalues --- 0.37641 0.39143 0.39670 0.42375 0.42943 Eigenvalues --- 0.43219 0.44227 0.45044 0.45801 0.45974 Eigenvalues --- 0.46525 0.47363 0.47521 0.47891 0.48404 Eigenvalues --- 0.49460 0.49550 0.50690 0.51452 0.52460 Eigenvalues --- 0.52818 0.53911 0.54116 0.56284 0.59684 Eigenvalues --- 0.64456 0.67362 1.26092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-2.24904814D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01808 0.78934 0.16939 0.01887 0.00432 Iteration 1 RMS(Cart)= 0.00003226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00001 0.00000 0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00001 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00001 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71373 0.00000 0.00000 0.00000 0.00001 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00001 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 -0.00001 0.00000 0.00000 1.56241 A2 1.86623 0.00000 0.00001 0.00000 0.00001 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00001 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14410 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 -0.00001 0.00000 -0.00001 1.95481 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92898 0.00000 -0.00001 0.00000 -0.00001 1.92897 A19 1.91794 0.00000 0.00001 0.00000 0.00002 1.91795 A20 1.89845 0.00000 -0.00001 0.00000 -0.00001 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 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-3.11428 0.00000 0.00000 0.00000 0.00001 -3.11427 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13986 0.00000 -0.00001 0.00001 -0.00001 3.13985 D90 0.00181 0.00000 -0.00001 0.00000 0.00000 0.00181 D91 0.00831 0.00000 -0.00001 0.00001 0.00000 0.00831 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13978 0.00000 0.00001 -0.00001 0.00001 3.13978 D94 0.00054 0.00000 0.00001 -0.00001 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13859 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13636 0.00000 -0.00001 0.00000 -0.00001 -3.13637 D99 3.13910 0.00000 0.00001 0.00000 0.00001 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10717 0.00000 0.00001 0.00000 0.00000 -3.10716 D102 0.02515 0.00000 0.00001 0.00000 0.00001 0.02515 D103 0.00086 0.00000 -0.00001 0.00000 -0.00001 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 -0.00001 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13268 0.00000 0.00001 -0.00001 0.00000 -3.13268 D108 -0.00186 0.00000 0.00001 0.00000 0.00001 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00825 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13150 0.00000 -0.00001 0.00000 -0.00001 -3.13151 D113 -3.14111 0.00000 0.00001 0.00000 0.00001 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00137 0.00000 0.00001 0.00000 0.00001 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00039 0.00000 -0.00001 0.00000 0.00000 0.00039 D118 3.14131 0.00000 -0.00001 0.00000 -0.00001 3.14131 D119 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 -0.00001 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.337782D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989283 7.925552 6.668357 2 9 0 -2.028232 10.802294 2.837126 3 9 0 2.391129 9.503480 -0.018363 4 8 0 1.075338 8.397866 4.446952 5 7 0 1.119879 11.156105 5.091830 6 7 0 2.129476 10.893423 5.951720 7 7 0 2.733815 12.507384 4.485932 8 7 0 -0.506233 7.357885 6.483815 9 7 0 3.781066 4.284454 11.992024 10 6 0 3.068716 11.728253 5.548440 11 6 0 1.501771 12.113245 4.226162 12 6 0 -0.106928 10.393149 5.136781 13 6 0 -0.065884 9.168163 4.181997 14 6 0 -1.361334 8.310571 4.364280 15 6 0 -1.360271 7.093013 3.428845 16 6 0 -1.492486 7.854042 5.793650 17 6 0 -2.205985 7.239945 8.036177 18 6 0 -0.887120 7.011716 7.763659 19 6 0 2.993979 4.749281 11.278804 20 6 0 0.112625 6.436728 8.682842 21 6 0 -0.104839 6.412636 10.065339 22 6 0 0.834287 5.857797 10.919742 23 6 0 2.016948 5.323381 10.396730 24 6 0 2.249903 5.351664 9.017909 25 6 0 1.301815 5.905312 8.171665 26 6 0 0.050681 9.656699 2.740785 27 6 0 1.176489 9.341454 1.982439 28 6 0 1.295324 9.822029 0.688325 29 6 0 0.327000 10.619176 0.100291 30 6 0 -0.801738 10.940545 0.845815 31 6 0 -0.918476 10.458259 2.137920 32 1 0 4.028397 11.781750 6.042117 33 1 0 0.857919 12.485100 3.442020 34 1 0 0.938939 7.978515 5.313705 35 1 0 -2.220459 8.942268 4.126654 36 1 0 -2.753898 7.027074 8.941811 37 1 0 -1.006058 6.846806 10.484564 38 1 0 0.661459 5.844386 11.989753 39 1 0 3.168348 4.939372 8.615973 40 1 0 1.476611 5.924630 7.102444 41 1 0 1.956739 8.728778 2.413445 42 1 0 0.456171 10.978304 -0.913416 43 1 0 -1.591093 11.560436 0.437673 44 1 0 -0.943941 11.045965 4.885510 45 1 0 -0.221669 10.056394 6.167670 46 1 0 -0.473695 6.482278 3.610624 47 1 0 -2.250316 6.481987 3.596801 48 1 0 -1.354245 7.413466 2.384619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886471 0.000000 3 F 8.726450 5.419547 0.000000 4 O 4.656057 4.243225 4.784635 0.000000 5 N 5.459590 3.888377 5.519177 2.832972 0.000000 6 N 5.960161 5.195723 6.135332 3.098925 1.351924 7 N 7.649184 5.320055 5.424901 4.431727 2.190401 8 N 2.553789 5.242020 7.434824 2.780600 4.359855 9 N 9.350756 12.650784 13.168886 9.009397 10.095255 10 C 7.239759 5.847008 6.033078 4.034639 2.081781 11 C 6.608378 4.013594 5.061406 3.746283 1.345860 12 C 4.091788 3.024437 5.797182 2.419664 1.445399 13 C 4.033898 2.886152 4.877743 1.402122 2.487115 14 C 2.847320 2.997605 5.891653 2.439636 3.844842 15 C 3.720382 3.815110 5.636186 2.944719 5.042358 16 C 1.735116 4.209543 7.182104 2.950095 4.268562 17 C 1.718878 6.304923 9.546343 4.999039 5.921728 18 C 2.540447 6.319917 8.804299 4.095510 5.323784 19 C 8.194165 11.537915 12.271586 7.979195 9.101554 20 C 3.987052 7.603541 9.503027 4.766093 6.015185 21 C 4.706210 8.672693 10.838092 6.074556 6.981133 22 C 6.080261 9.898018 11.634299 6.957519 7.881510 23 C 6.762722 10.174949 11.228865 6.763058 7.935198 24 C 6.292405 9.285143 9.945438 5.617170 7.098069 25 C 4.975423 7.970380 9.011658 4.487494 6.090100 26 C 5.259665 2.375615 3.621336 2.354907 2.986438 27 C 6.427773 3.624194 2.346234 2.640912 3.600622 28 C 7.597057 4.077290 1.342263 4.025408 4.604497 29 C 7.835359 3.615373 2.349358 4.938389 5.082559 30 C 6.912130 2.342802 3.606433 4.791328 4.665589 31 C 5.588176 1.356026 4.063822 3.681323 3.656154 32 H 8.031829 6.921998 6.678366 4.766107 3.123132 33 H 6.782308 3.395232 4.818199 4.214575 2.134649 34 H 4.155577 4.786572 5.732829 0.972481 3.190461 35 H 2.843424 2.271460 6.225983 3.355777 4.121953 36 H 2.455863 7.214295 10.624906 6.061838 6.846707 37 H 4.433994 8.670295 11.353866 6.571967 7.222966 38 H 6.780592 10.751087 12.671842 7.974046 8.718134 39 H 7.115258 9.735162 9.797291 5.807117 7.433948 40 H 4.912874 7.366714 8.021871 3.650966 5.615885 41 H 6.573628 4.512091 2.588929 2.240875 3.710255 42 H 8.869822 4.502200 2.592352 5.981269 6.044427 43 H 7.347704 2.554064 4.505233 5.760731 5.401298 44 H 4.135088 2.330438 6.127799 3.358906 2.077029 45 H 3.528578 3.861678 6.737911 2.719157 2.041212 46 H 4.214375 4.655902 5.523082 2.601620 5.155396 47 H 3.473386 4.392207 6.613762 3.931072 5.953210 48 H 4.613675 3.484706 4.916331 3.335436 5.240003 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441860 6.403654 0.000000 9 N 9.104476 11.182787 7.626748 0.000000 10 C 1.319754 1.359458 5.723226 9.871037 0.000000 11 C 2.204434 1.319378 5.634050 11.260274 2.086134 12 C 2.432263 3.600474 3.344663 9.971309 3.469393 13 C 3.305760 4.368190 2.961314 9.982292 4.271644 14 C 4.623510 5.865005 2.476133 10.041731 5.719103 15 C 5.743374 6.869816 3.183139 10.375422 6.752337 16 C 4.730902 6.420696 1.301996 8.886627 5.989508 17 C 6.040619 8.046849 2.304972 7.760698 7.359091 18 C 5.239335 7.352349 1.379460 6.863599 6.542291 19 C 8.177754 10.314987 6.484460 1.159419 9.030433 20 C 5.602575 7.831829 2.463176 5.388917 6.823723 21 C 6.480083 8.736915 3.725846 4.831307 7.663525 22 C 7.191404 9.445588 4.870802 3.508375 8.264734 23 C 7.127141 9.330666 5.081000 2.595466 8.101514 24 C 6.334596 8.483944 4.247687 3.511233 7.305379 25 C 5.522176 7.695622 2.868422 4.834150 6.626454 26 C 4.020072 4.286158 4.427750 11.329705 4.613328 27 C 4.367149 4.326183 5.198892 11.512987 4.689744 28 C 5.435717 4.868491 6.550215 12.830326 5.513558 29 C 6.128895 5.347143 7.216625 13.909442 6.199144 30 C 5.887657 5.310892 6.686540 13.767484 6.141301 31 C 4.901474 4.801177 5.354350 12.542126 5.398354 32 H 2.098380 2.150395 6.350476 9.574551 1.080539 33 H 3.232474 2.146913 6.115698 12.202375 3.146021 34 H 3.212651 4.941400 1.960322 8.143938 4.318748 35 H 5.104880 6.114242 3.317385 10.935153 6.144799 36 H 6.909171 8.944476 3.347115 7.715667 8.216988 37 H 6.837642 9.056068 4.064113 5.635125 8.049697 38 H 8.006603 10.246831 5.828340 3.487884 9.050155 39 H 6.605166 8.632547 4.888543 3.493145 7.450410 40 H 5.141916 7.194397 2.523607 5.648777 6.215447 41 H 4.151495 4.379145 4.951109 10.715846 4.479010 42 H 7.066629 6.056295 8.291723 14.913515 7.010235 43 H 6.685226 5.999161 7.442727 14.673208 6.918231 44 H 3.256680 3.977599 4.043279 10.887895 4.123883 45 H 2.505022 4.191716 2.731827 9.124707 3.742352 46 H 5.631645 6.881583 3.003826 9.653045 6.619975 47 H 6.647480 7.870040 3.484806 10.568183 7.721678 48 H 6.080347 6.861177 4.186361 11.334212 6.941883 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.336615 1.553670 0.000000 14 C 4.762014 2.550965 1.564252 0.000000 15 C 5.833500 3.921582 2.559086 1.535411 0.000000 16 C 5.437224 2.966195 2.521812 1.506227 2.487760 17 C 7.211984 4.770244 4.811731 3.916950 4.686611 18 C 6.651788 4.352388 4.260633 3.669834 4.361318 19 C 10.305067 8.899062 8.902468 8.914156 9.277630 20 C 7.349460 5.317520 5.267846 4.932932 5.495872 21 C 8.317098 6.335232 6.496781 6.138649 6.788378 22 C 9.185868 7.409315 7.560823 7.335594 7.902872 23 C 9.189318 7.607921 7.598911 7.531703 7.942835 24 C 8.321028 6.784864 6.581381 6.591845 6.877739 25 C 7.358356 5.597835 5.332377 5.231999 5.567017 26 C 3.216617 2.511572 1.526220 2.538027 3.006110 27 C 3.580912 3.564141 2.532109 3.629936 3.685475 28 C 4.220022 4.699069 3.806070 4.780689 4.691499 29 C 4.542592 5.060199 4.349727 5.134368 5.134197 30 C 4.255365 4.381186 3.848757 4.428263 4.667709 31 C 3.599628 3.107413 2.563106 3.124959 3.631329 32 H 3.129124 4.455194 5.201347 6.626720 7.605996 33 H 1.080602 2.859966 3.521797 4.816881 5.830535 34 H 4.312252 2.637346 1.925017 2.510562 3.102124 35 H 4.890806 2.755435 2.167091 1.092521 2.155598 36 H 8.137395 5.728452 5.870734 4.953826 5.686769 37 H 8.555242 6.479487 6.781959 6.302912 7.068893 38 H 10.013894 8.261047 8.516900 8.265688 8.884571 39 H 8.573936 7.250924 6.928425 7.068231 7.214766 40 H 6.824411 5.132163 4.629126 4.609142 4.786267 41 H 3.866206 3.800712 2.722468 3.871726 3.835273 42 H 5.366250 6.104455 5.432530 6.186615 6.103292 43 H 4.921793 5.064279 4.697786 5.102221 5.381288 44 H 2.748696 1.090824 2.189077 2.815720 4.233324 45 H 3.312149 1.090551 2.180854 2.756619 4.192756 46 H 5.999095 4.214094 2.776104 2.167615 1.091814 47 H 6.795978 4.718352 3.511373 2.173254 1.092585 48 H 5.799658 4.243667 2.823013 2.173455 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432102 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736589 6.614957 5.704190 0.000000 20 C 3.596191 2.537575 1.474788 4.229503 0.000000 21 C 4.717048 3.035911 2.503715 3.720473 1.399704 22 C 5.972913 4.412317 3.775663 2.453976 2.420678 23 C 6.317334 5.203710 4.268155 1.436048 2.793457 24 C 5.537438 4.938050 3.764283 2.455231 2.420246 25 C 4.154591 3.755565 2.486370 3.722114 1.399242 26 C 3.866642 6.242949 5.753666 10.278303 6.758704 27 C 4.884788 7.246048 6.565719 10.526810 7.380016 28 C 6.140782 8.539160 7.919677 11.864925 8.761925 29 C 6.585654 8.989633 8.556581 12.904557 9.549817 30 C 5.872368 8.207780 7.956102 12.711667 9.085121 31 C 4.525019 6.841393 6.597620 11.465404 7.750605 32 H 6.780027 7.966918 7.062524 8.828847 7.132739 33 H 5.700988 7.616130 7.188857 11.216989 8.037692 34 H 2.481465 4.224676 3.204913 7.087563 3.796181 35 H 2.119683 4.264092 4.328121 9.794118 5.699110 36 H 3.490839 1.079675 2.207519 6.609687 2.938117 37 H 4.822427 2.754811 2.728491 4.585926 2.160050 38 H 6.860750 5.079428 4.649799 2.673079 3.404079 39 H 6.179335 5.874713 4.633343 2.675296 3.403526 40 H 3.775064 4.020376 2.684434 4.596284 2.149502 41 H 4.907963 7.152622 6.297668 9.772760 6.925286 42 H 7.651341 10.057714 9.634827 13.924490 10.622245 43 H 6.514106 8.762533 8.651966 13.599442 9.855853 44 H 3.363628 5.099534 4.956021 9.799472 6.064745 45 H 2.570062 3.919338 3.501439 8.039249 4.420388 46 H 2.772233 4.812525 4.207009 8.592381 5.106196 47 H 2.698702 4.503834 4.416065 9.461399 5.608329 48 H 3.440161 5.718013 5.414211 10.252388 6.540132 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787038 2.424274 1.398648 0.000000 25 C 2.412894 2.787969 2.408521 1.386191 0.000000 26 C 8.012317 9.052129 9.014286 7.922890 6.718087 27 C 8.692126 9.598352 9.362242 8.158951 7.080205 28 C 10.075357 10.982240 10.724351 9.501440 8.446366 29 C 10.825140 11.831678 11.701198 10.534142 9.397758 30 C 10.295011 11.401532 11.433176 10.360079 9.134910 31 C 8.937172 10.067613 10.158328 9.135107 7.878141 32 H 7.880187 8.311846 8.044819 7.305093 6.819219 33 H 9.037150 9.991899 10.049954 9.160462 8.115430 34 H 5.110722 5.994669 5.835151 4.726532 3.549336 35 H 6.792854 8.061730 8.388433 7.536640 6.163735 36 H 2.942340 4.260809 5.270705 5.277387 4.277884 37 H 1.084642 2.134102 3.386311 3.871408 3.400322 38 H 2.147904 1.083962 2.155578 3.405552 3.871894 39 H 3.871037 3.405686 2.155060 1.084011 2.148114 40 H 3.393801 3.871539 3.392018 2.143660 1.083586 41 H 8.256276 9.047625 8.679470 7.423597 6.446548 42 H 11.903492 12.899078 12.741020 11.554556 10.439782 43 H 11.018201 12.176877 12.292340 11.265991 10.008196 44 H 7.000176 8.154211 8.478702 7.726735 6.501427 45 H 5.336895 6.428488 6.730362 6.030507 4.854739 46 H 6.465620 7.451443 7.321037 6.159140 4.928328 47 H 6.815414 7.970563 8.111162 7.135687 5.820617 48 H 7.845772 8.947520 8.940208 7.825691 6.543629 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442497 2.786106 2.381922 1.390373 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384111 32 H 5.588994 5.528961 6.322442 7.096281 7.144185 33 H 3.023775 3.480571 3.855659 3.864026 3.446794 34 H 3.197689 3.607127 4.991963 5.875988 5.636099 35 H 2.754835 4.036863 4.995680 5.051056 4.095093 36 H 7.296116 8.320887 9.608746 10.028340 9.201703 37 H 8.305317 9.125399 10.493550 11.128384 10.474059 38 H 10.022484 10.613250 11.997738 12.816778 12.340954 39 H 8.154192 8.206680 9.497166 10.623101 10.590138 40 H 5.914870 6.162728 7.507564 8.508262 8.336408 41 H 2.145051 1.081632 2.146790 3.402989 3.867631 42 H 3.906949 3.403544 2.146328 1.083171 2.163020 43 H 3.409393 3.869069 3.378800 2.163072 1.083478 44 H 2.742111 3.978618 4.912096 4.969483 4.043571 45 H 3.460848 4.470140 5.690292 6.118076 5.425896 46 H 3.332948 3.680894 4.777363 5.484294 5.256228 47 H 4.013246 4.746125 5.673330 5.998706 5.435535 48 H 2.670724 3.206790 3.962172 4.280341 3.887605 31 32 33 34 35 31 C 0.000000 32 H 6.439404 0.000000 33 H 2.994050 4.160185 0.000000 34 H 4.436747 4.953779 4.880479 0.000000 35 H 2.819300 7.125998 4.743078 3.509943 0.000000 36 H 7.838031 8.775802 8.548858 5.263596 5.209440 37 H 9.094873 8.332751 9.212067 5.639287 6.803583 38 H 10.992845 9.053339 10.825961 7.014352 8.929202 39 H 9.440626 7.360881 9.436413 5.011151 8.075667 40 H 7.136998 6.476246 7.537988 2.776171 5.624037 41 H 3.366583 5.174907 4.046644 3.163908 4.519916 42 H 3.386850 7.860392 4.626193 6.928840 6.059051 43 H 2.134958 7.939611 3.984816 6.557965 4.567219 44 H 2.809857 5.157835 2.720564 3.624615 2.575054 45 H 4.109248 4.588647 3.807006 2.528606 3.066298 46 H 4.263228 7.366505 6.151057 2.671094 3.060885 47 H 4.439918 8.572590 6.761838 3.919018 2.516867 48 H 3.085697 7.837859 5.633226 3.762647 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338274 0.000000 38 H 4.727935 2.459890 0.000000 39 H 6.287899 4.955361 4.299527 0.000000 40 H 4.742980 4.295670 4.955472 2.474566 0.000000 41 H 8.228333 8.801303 10.084798 7.368782 5.484568 42 H 11.092442 12.211524 13.888522 11.603183 9.530736 43 H 9.706897 11.113081 13.084257 11.548825 9.251610 44 H 5.990076 6.999014 8.950085 8.253348 6.082923 45 H 4.825435 5.436202 7.239999 6.608352 4.563928 46 H 5.823889 6.904153 8.479698 6.379541 4.038251 47 H 5.396282 7.008748 8.906550 7.545441 5.146860 48 H 6.716033 8.127203 9.938998 8.087321 5.699847 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521033 0.000000 44 H 4.460314 5.965939 4.524018 0.000000 45 H 4.538968 7.172947 6.080323 1.773376 0.000000 46 H 3.519519 6.445606 6.091296 4.761692 4.401853 47 H 4.914032 6.919826 6.017085 4.919074 4.847800 48 H 3.562793 5.182925 4.587381 4.429205 4.751765 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327616 0.0729505 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5826460989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5401952522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000044 0.000013 -0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3093 1622. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3085 1615. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000587 0.000000696 -0.000000178 2 9 0.000000490 0.000001289 0.000000578 3 9 -0.000000390 0.000000842 0.000000067 4 8 -0.000000580 -0.000000877 0.000000453 5 7 0.000001081 0.000000738 0.000000634 6 7 0.000000662 -0.000000554 0.000000268 7 7 0.000001360 -0.000000049 0.000000319 8 7 0.000000578 0.000000576 0.000000460 9 7 0.000000498 -0.000002471 -0.000000622 10 6 0.000000288 -0.000000513 0.000000723 11 6 0.000000751 0.000000785 0.000000514 12 6 -0.000001496 -0.000000065 0.000001357 13 6 0.000000423 0.000000057 -0.000001138 14 6 -0.000000542 0.000000892 0.000000267 15 6 -0.000000179 0.000000691 -0.000000171 16 6 0.000000116 0.000000183 -0.000000636 17 6 0.000000186 0.000000108 -0.000000083 18 6 -0.000000326 -0.000001163 -0.000001074 19 6 -0.000001512 -0.000000744 -0.000002489 20 6 0.000000072 -0.000000621 -0.000000175 21 6 -0.000000323 -0.000000284 -0.000000255 22 6 0.000000297 -0.000001682 0.000000219 23 6 0.000000005 -0.000001752 -0.000000430 24 6 0.000000597 -0.000001555 -0.000000830 25 6 -0.000000104 -0.000000897 -0.000000820 26 6 -0.000000501 0.000000162 0.000000119 27 6 -0.000000712 0.000000942 0.000000330 28 6 0.000000596 0.000000642 0.000000421 29 6 -0.000000745 0.000001293 0.000000599 30 6 -0.000000110 0.000001645 0.000000231 31 6 -0.000000127 0.000000308 0.000000739 32 1 0.000000546 -0.000000764 0.000000361 33 1 0.000000448 0.000000330 0.000001109 34 1 -0.000000229 0.000000159 0.000000033 35 1 0.000000534 0.000000699 0.000000464 36 1 0.000000144 -0.000000149 -0.000000108 37 1 0.000000210 -0.000001027 -0.000000494 38 1 0.000000042 -0.000001495 -0.000000791 39 1 -0.000000559 -0.000001164 -0.000001096 40 1 -0.000000268 -0.000000632 -0.000000398 41 1 -0.000000209 0.000000277 -0.000000166 42 1 -0.000000178 0.000001508 0.000000414 43 1 0.000000168 0.000001567 0.000000677 44 1 0.000000809 0.000000048 0.000000887 45 1 0.000000195 -0.000000121 0.000000352 46 1 -0.000000454 0.000000224 -0.000000491 47 1 -0.000000404 0.000000961 -0.000000301 48 1 -0.000000562 0.000000957 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002489 RMS 0.000000753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001961 RMS 0.000000336 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -2.41D-10 DEPred=-3.34D-10 R= 7.23D-01 Trust test= 7.23D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00180 0.00262 0.00374 0.00556 0.00688 Eigenvalues --- 0.00795 0.01045 0.01125 0.01577 0.01695 Eigenvalues --- 0.01832 0.01896 0.01981 0.02040 0.02073 Eigenvalues --- 0.02092 0.02149 0.02169 0.02170 0.02183 Eigenvalues --- 0.02207 0.02215 0.02239 0.02246 0.02262 Eigenvalues --- 0.02276 0.02307 0.02350 0.02402 0.02573 Eigenvalues --- 0.02902 0.03067 0.03411 0.04134 0.04651 Eigenvalues --- 0.05020 0.05102 0.05305 0.05381 0.05613 Eigenvalues --- 0.05700 0.06083 0.06344 0.06877 0.07263 Eigenvalues --- 0.08165 0.08246 0.08769 0.09065 0.12072 Eigenvalues --- 0.12317 0.14417 0.14889 0.15225 0.15428 Eigenvalues --- 0.15847 0.15893 0.15987 0.15994 0.16002 Eigenvalues --- 0.16013 0.16025 0.16115 0.16819 0.17523 Eigenvalues --- 0.18398 0.18958 0.20538 0.21055 0.21280 Eigenvalues --- 0.21978 0.22425 0.22718 0.23057 0.23373 Eigenvalues --- 0.23856 0.24396 0.24547 0.24880 0.24950 Eigenvalues --- 0.25220 0.25417 0.26173 0.26210 0.26969 Eigenvalues --- 0.28976 0.29333 0.29719 0.30623 0.31156 Eigenvalues --- 0.31786 0.32841 0.33741 0.34375 0.34555 Eigenvalues --- 0.34599 0.34717 0.34952 0.35215 0.35386 Eigenvalues --- 0.35502 0.35526 0.35574 0.35595 0.35723 Eigenvalues --- 0.35864 0.35963 0.36108 0.36229 0.36855 Eigenvalues --- 0.37926 0.38623 0.39915 0.41637 0.42963 Eigenvalues --- 0.43270 0.43829 0.44931 0.45793 0.45969 Eigenvalues --- 0.46511 0.47283 0.47628 0.47921 0.48560 Eigenvalues --- 0.48936 0.49808 0.50257 0.51067 0.51557 Eigenvalues --- 0.52809 0.53443 0.54020 0.56119 0.58301 Eigenvalues --- 0.63809 0.66002 1.26422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-5.93995497D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04864 0.01773 0.82710 0.04471 0.06183 Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86725 0.00000 0.00001 0.00000 0.00001 1.86726 A24 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92707 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90343 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09474 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.845818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989270 7.925551 6.668345 2 9 0 -2.028229 10.802309 2.837144 3 9 0 2.391099 9.503488 -0.018393 4 8 0 1.075347 8.397861 4.446937 5 7 0 1.119884 11.156105 5.091832 6 7 0 2.129489 10.893414 5.951711 7 7 0 2.733814 12.507394 4.485937 8 7 0 -0.506218 7.357881 6.483809 9 7 0 3.781043 4.284459 11.992059 10 6 0 3.068724 11.728251 5.548433 11 6 0 1.501768 12.113258 4.226173 12 6 0 -0.106921 10.393140 5.136783 13 6 0 -0.065875 9.168160 4.181988 14 6 0 -1.361321 8.310563 4.364272 15 6 0 -1.360252 7.093004 3.428839 16 6 0 -1.492470 7.854036 5.793642 17 6 0 -2.205975 7.239945 8.036166 18 6 0 -0.887110 7.011710 7.763652 19 6 0 2.993959 4.749283 11.278832 20 6 0 0.112630 6.436724 8.682843 21 6 0 -0.104840 6.412650 10.065340 22 6 0 0.834277 5.857808 10.919754 23 6 0 2.016934 5.323378 10.396751 24 6 0 2.249897 5.351644 9.017931 25 6 0 1.301818 5.905292 8.171677 26 6 0 0.050677 9.656702 2.740778 27 6 0 1.176476 9.341456 1.982420 28 6 0 1.295303 9.822037 0.688307 29 6 0 0.326975 10.619190 0.100286 30 6 0 -0.801755 10.940561 0.845821 31 6 0 -0.918483 10.458268 2.137926 32 1 0 4.028408 11.781743 6.042103 33 1 0 0.857907 12.485123 3.442043 34 1 0 0.938954 7.978519 5.313695 35 1 0 -2.220446 8.942257 4.126645 36 1 0 -2.753889 7.027077 8.941800 37 1 0 -1.006058 6.846831 10.484555 38 1 0 0.661444 5.844409 11.989764 39 1 0 3.168339 4.939339 8.616002 40 1 0 1.476618 5.924597 7.102457 41 1 0 1.956727 8.728775 2.413416 42 1 0 0.456138 10.978324 -0.913421 43 1 0 -1.591109 11.560460 0.437689 44 1 0 -0.943937 11.045954 4.885522 45 1 0 -0.221654 10.056375 6.167669 46 1 0 -0.473676 6.482268 3.610620 47 1 0 -2.250297 6.481977 3.596793 48 1 0 -1.354225 7.413455 2.384613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886454 0.000000 3 F 8.726437 5.419547 0.000000 4 O 4.656053 4.243228 4.784641 0.000000 5 N 5.459580 3.888368 5.519197 2.832982 0.000000 6 N 5.960156 5.195714 6.135346 3.098926 1.351925 7 N 7.649175 5.320046 5.424932 4.431738 2.190402 8 N 2.553792 5.242019 7.434830 2.780602 4.359852 9 N 9.350755 12.650789 13.168946 9.009424 10.095267 10 C 7.239753 5.846998 6.033100 4.034643 2.081782 11 C 6.608366 4.013585 5.061437 3.746297 1.345861 12 C 4.091774 3.024431 5.797191 2.419666 1.445401 13 C 4.033892 2.886153 4.877742 1.402122 2.487121 14 C 2.847315 2.997613 5.891644 2.439631 3.844845 15 C 3.720381 3.815133 5.636175 2.944710 5.042362 16 C 1.735116 4.209540 7.182099 2.950092 4.268558 17 C 1.718878 6.304908 9.546341 4.999040 5.921718 18 C 2.540449 6.319911 8.804307 4.095515 5.323782 19 C 8.194163 11.537920 12.271642 7.979222 9.101566 20 C 3.987053 7.603539 9.503050 4.766107 6.015187 21 C 4.706207 8.672679 10.838112 6.074566 6.981125 22 C 6.080259 9.898010 11.634334 6.957538 7.881509 23 C 6.762722 10.174954 11.228915 6.763085 7.935211 24 C 6.292410 9.285162 9.945495 5.617204 7.098095 25 C 4.975428 7.970397 9.011703 4.487524 6.090122 26 C 5.259652 2.375616 3.621336 2.354912 2.986448 27 C 6.427762 3.624193 2.346234 2.640918 3.600639 28 C 7.597043 4.077290 1.342263 4.025414 4.604513 29 C 7.835341 3.615371 2.349358 4.938395 5.082570 30 C 6.912111 2.342801 3.606434 4.791333 4.665593 31 C 5.588158 1.356026 4.063822 3.681327 3.656156 32 H 8.031824 6.921987 6.678386 4.766108 3.123132 33 H 6.782292 3.395224 4.818240 4.214594 2.134648 34 H 4.155577 4.786572 5.732837 0.972481 3.190457 35 H 2.843416 2.271465 6.225968 3.355772 4.121955 36 H 2.455862 7.214276 10.624903 6.061838 6.846696 37 H 4.433986 8.670267 11.353872 6.571968 7.222945 38 H 6.780587 10.751072 12.671874 7.974062 8.718127 39 H 7.115264 9.735190 9.797363 5.807158 7.433984 40 H 4.912884 7.366744 8.021922 3.651005 5.615919 41 H 6.573620 4.512091 2.588929 2.240881 3.710277 42 H 8.869804 4.502199 2.592353 5.981275 6.044437 43 H 7.347685 2.554065 4.505233 5.760737 5.401299 44 H 4.135064 2.330430 6.127810 3.358908 2.077030 45 H 3.528567 3.861674 6.737917 2.719154 2.041214 46 H 4.214375 4.655926 5.523082 2.601614 5.155403 47 H 3.473387 4.392226 6.613747 3.931064 5.953212 48 H 4.613672 3.484737 4.916313 3.335425 5.240008 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441854 6.403654 0.000000 9 N 9.104489 11.182808 7.626751 0.000000 10 C 1.319753 1.359458 5.723222 9.871056 0.000000 11 C 2.204434 1.319378 5.634051 11.260291 2.086133 12 C 2.432264 3.600479 3.344655 9.971311 3.469394 13 C 3.305759 4.368196 2.961316 9.982310 4.271645 14 C 4.623509 5.865008 2.476135 10.041740 5.719102 15 C 5.743369 6.869822 3.183140 10.375431 6.752335 16 C 4.730897 6.420694 1.301997 8.886630 5.989504 17 C 6.040615 8.046842 2.304972 7.760694 7.359087 18 C 5.239334 7.352350 1.379460 6.863598 6.542291 19 C 8.177768 10.315008 6.484463 1.159420 9.030452 20 C 5.602578 7.831836 2.463179 5.388915 6.823729 21 C 6.480079 8.736911 3.725846 4.831307 7.663523 22 C 7.191408 9.445593 4.870805 3.508375 8.264741 23 C 7.127156 9.330688 5.081005 2.595465 8.101534 24 C 6.334620 8.483979 4.247696 3.511229 7.305409 25 C 5.522196 7.695651 2.868432 4.834147 6.626479 26 C 4.020075 4.286170 4.427752 11.329732 4.613334 27 C 4.367159 4.326207 5.198898 11.513030 4.689759 28 C 5.435727 4.868516 6.550220 12.830373 5.513574 29 C 6.128901 5.347160 7.216628 13.909481 6.199154 30 C 5.887658 5.310900 6.686542 13.767510 6.141305 31 C 4.901473 4.801182 5.354351 12.542145 5.398355 32 H 2.098379 2.150394 6.350472 9.574572 1.080539 33 H 3.232474 2.146914 6.115700 12.202392 3.146021 34 H 3.212640 4.941399 1.960326 8.143960 4.318740 35 H 5.104881 6.114245 3.317386 10.935158 6.144800 36 H 6.909166 8.944466 3.347115 7.715657 8.216983 37 H 6.837628 9.056050 4.064108 5.635127 8.049684 38 H 8.006603 10.246829 5.828341 3.487886 9.050157 39 H 6.605200 8.632595 4.888554 3.493141 7.450451 40 H 5.141945 7.194437 2.523621 5.648773 6.215480 41 H 4.151511 4.379175 4.951116 10.715898 4.479032 42 H 7.066636 6.056313 8.291727 14.913558 7.010246 43 H 6.685225 5.999163 7.442730 14.673229 6.918229 44 H 3.256681 3.977604 4.043266 10.887888 4.123885 45 H 2.505024 4.191719 2.731811 9.124698 3.742354 46 H 5.631641 6.881593 3.003827 9.653057 6.619974 47 H 6.647476 7.870044 3.484808 10.568190 7.721676 48 H 6.080342 6.861184 4.186361 11.334223 6.941881 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336624 1.553672 0.000000 14 C 4.762020 2.550965 1.564250 0.000000 15 C 5.833511 3.921583 2.559085 1.535411 0.000000 16 C 5.437222 2.966186 2.521809 1.506225 2.487759 17 C 7.211974 4.770230 4.811728 3.916946 4.686609 18 C 6.651787 4.352379 4.260636 3.669834 4.361316 19 C 10.305084 8.899065 8.902486 8.914164 9.277638 20 C 7.349465 5.317516 5.267855 4.932936 5.495875 21 C 8.317090 6.335218 6.496783 6.138648 6.788379 22 C 9.185870 7.409308 7.560832 7.335598 7.902877 23 C 9.189336 7.607925 7.598929 7.531712 7.942843 24 C 8.321061 6.784879 6.581408 6.591861 6.877750 25 C 7.358384 5.597849 5.332402 5.232013 5.567026 26 C 3.216633 2.511577 1.526219 2.538023 3.006110 27 C 3.580939 3.564149 2.532108 3.629927 3.685466 28 C 4.220049 4.699077 3.806069 4.780682 4.691493 29 C 4.542612 5.060205 4.349726 5.134363 5.134199 30 C 4.255375 4.381189 3.848757 4.428261 4.667719 31 C 3.599636 3.107414 2.563106 3.124958 3.631339 32 H 3.129124 4.455196 5.201346 6.626718 7.605990 33 H 1.080602 2.859970 3.521809 4.816890 5.830553 34 H 4.312253 2.637338 1.925016 2.510562 3.102123 35 H 4.890811 2.755437 2.167088 1.092521 2.155599 36 H 8.137382 5.728436 5.870730 4.953822 5.686767 37 H 8.555219 6.479462 6.781951 6.302903 7.068888 38 H 10.013887 8.261034 8.516905 8.265689 8.884575 39 H 8.573981 7.250947 6.928459 7.068251 7.214781 40 H 6.824453 5.132187 4.629160 4.609163 4.786280 41 H 3.866239 3.800722 2.722467 3.871716 3.835255 42 H 5.366269 6.104460 5.432530 6.186610 6.103295 43 H 4.921797 5.064280 4.697788 5.102223 5.381304 44 H 2.748700 1.090823 2.189079 2.815719 4.233327 45 H 3.312152 1.090551 2.180854 2.756618 4.192752 46 H 5.999110 4.214096 2.776108 2.167617 1.091814 47 H 6.795986 4.718351 3.511372 2.173253 1.092585 48 H 5.799671 4.243670 2.823011 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614952 5.704189 0.000000 20 C 3.596193 2.537574 1.474789 4.229501 0.000000 21 C 4.717046 3.035907 2.503715 3.720472 1.399704 22 C 5.972914 4.412313 3.775664 2.453975 2.420679 23 C 6.317339 5.203706 4.268156 1.436046 2.793456 24 C 5.537447 4.938049 3.764286 2.455228 2.420246 25 C 4.154600 3.755565 2.486373 3.722112 1.399242 26 C 3.866637 6.242942 5.753667 10.278329 6.758715 27 C 4.884783 7.246045 6.565725 10.526851 7.380035 28 C 6.140777 8.539155 7.919682 11.864969 8.761944 29 C 6.585648 8.989623 8.556582 12.904593 9.549830 30 C 5.872363 8.207768 7.956100 12.711691 9.085128 31 C 4.525013 6.841380 6.597617 11.465422 7.750610 32 H 6.780023 7.966916 7.062525 8.828869 7.132745 33 H 5.700987 7.616116 7.188855 11.217005 8.037695 34 H 2.481465 4.224679 3.204921 7.087586 3.796195 35 H 2.119682 4.264086 4.328119 9.794122 5.699112 36 H 3.490837 1.079674 2.207518 6.609676 2.938113 37 H 4.822419 2.754804 2.728488 4.585926 2.160050 38 H 6.860749 5.079423 4.649799 2.673079 3.404079 39 H 6.179346 5.874712 4.633345 2.675294 3.403526 40 H 3.775079 4.020378 2.684437 4.596281 2.149502 41 H 4.907959 7.152623 6.297678 9.772810 6.925309 42 H 7.651335 10.057704 9.634829 13.924529 10.622260 43 H 6.514102 8.762520 8.651963 13.599462 9.855859 44 H 3.363615 5.099510 4.956005 9.799465 6.064732 45 H 2.570052 3.919322 3.501425 8.039241 4.420375 46 H 2.772233 4.812524 4.207007 8.592393 5.106200 47 H 2.698702 4.503833 4.416063 9.461405 5.608331 48 H 3.440160 5.718009 5.414209 10.252397 6.540135 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012320 9.052141 9.014311 7.922925 6.718117 27 C 8.692139 9.598377 9.362281 8.158998 7.080243 28 C 10.075369 10.982265 10.724391 9.501489 8.446405 29 C 10.825145 11.831695 11.701230 10.534185 9.397793 30 C 10.295009 11.401539 11.433198 10.360113 9.134939 31 C 8.937167 10.067617 10.158345 9.135136 7.878165 32 H 7.880187 8.311856 8.044841 7.305123 6.819242 33 H 9.037139 9.991897 10.049970 9.160495 8.115458 34 H 5.110732 5.994686 5.835176 4.726563 3.549366 35 H 6.792849 8.061729 8.388439 7.536653 6.163747 36 H 2.942333 4.260801 5.270695 5.277381 4.277879 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256297 9.047658 8.679516 7.423650 6.446590 42 H 11.903498 12.899096 12.741055 11.554602 10.439819 43 H 11.018194 12.176880 12.292359 11.266022 10.008222 44 H 7.000151 8.154192 8.478696 7.726742 6.501433 45 H 5.336874 6.428473 6.730355 6.030510 4.854741 46 H 6.465625 7.451451 7.321048 6.159153 4.928338 47 H 6.815416 7.970567 8.111168 7.135694 5.820623 48 H 7.845772 8.947525 8.940218 7.825705 6.543640 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588998 5.528973 6.322455 7.096290 7.144187 33 H 3.023799 3.480607 3.855697 3.864057 3.446812 34 H 3.197693 3.607133 4.991969 5.875994 5.636103 35 H 2.754825 4.036849 4.995665 5.051043 4.095084 36 H 7.296108 8.320883 9.608741 10.028329 9.201688 37 H 8.305308 9.125399 10.493549 11.128374 10.474042 38 H 10.022492 10.613271 11.997759 12.816789 12.340955 39 H 8.154237 8.206739 9.497228 10.623158 10.590185 40 H 5.914910 6.162775 7.507611 8.508307 8.336448 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742117 3.978627 4.912105 4.969490 4.043576 45 H 3.460851 4.470145 5.690297 6.118080 5.425898 46 H 3.332957 3.680896 4.777369 5.484306 5.256246 47 H 4.013243 4.746114 5.673320 5.998702 5.435540 48 H 2.670723 3.206774 3.962161 4.280342 3.887619 31 32 33 34 35 31 C 0.000000 32 H 6.439404 0.000000 33 H 2.994064 4.160184 0.000000 34 H 4.436749 4.953769 4.880485 0.000000 35 H 2.819292 7.125998 4.743083 3.509941 0.000000 36 H 7.838016 8.775799 8.548840 5.263599 5.209433 37 H 9.094854 8.332742 9.212040 5.639289 6.803570 38 H 10.992842 9.053345 10.825951 7.014366 8.929198 39 H 9.440666 7.360921 9.436461 5.011187 8.075685 40 H 7.137034 6.476275 7.538032 2.776210 5.624056 41 H 3.366582 5.174925 4.046681 3.163916 4.519902 42 H 3.386850 7.860401 4.626221 6.928846 6.059038 43 H 2.134960 7.939609 3.984824 6.557969 4.567214 44 H 2.809859 5.157837 2.720566 3.624606 2.575055 45 H 4.109249 4.588648 3.807008 2.528591 3.066302 46 H 4.263245 7.366499 6.151081 2.671096 3.060888 47 H 4.439923 8.572585 6.761852 3.919019 2.516866 48 H 3.085711 7.837852 5.633250 3.762644 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338267 0.000000 38 H 4.727926 2.459891 0.000000 39 H 6.287892 4.955361 4.299528 0.000000 40 H 4.742978 4.295670 4.955472 2.474565 0.000000 41 H 8.228334 8.801312 10.084828 7.368846 5.484617 42 H 11.092430 12.211515 13.888535 11.603244 9.530783 43 H 9.706880 11.113059 13.084252 11.548869 9.251650 44 H 5.990049 6.998976 8.950060 8.253365 6.082942 45 H 4.825418 5.436172 7.239980 6.608362 4.563940 46 H 5.823888 6.904152 8.479706 6.379557 4.038263 47 H 5.396281 7.008746 8.906553 7.545449 5.146868 48 H 6.716029 8.127197 9.939001 8.087339 5.699862 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460323 5.965947 4.524021 0.000000 45 H 4.538974 7.172951 6.080325 1.773375 0.000000 46 H 3.519510 6.445620 6.091320 4.761696 4.401847 47 H 4.914014 6.919823 6.017097 4.919074 4.847796 48 H 3.562766 5.182927 4.587404 4.429214 4.751764 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5813002816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5388495028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3631 3503. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3631 3503. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000013 0.000000323 0.000000262 2 9 0.000000147 0.000000963 0.000000745 3 9 -0.000000286 0.000000875 0.000000100 4 8 -0.000000071 0.000000127 -0.000000210 5 7 0.000000430 -0.000000030 0.000000373 6 7 0.000000273 -0.000000241 0.000000375 7 7 0.000000653 -0.000000298 0.000000590 8 7 -0.000000128 -0.000000130 -0.000000122 9 7 -0.000000134 -0.000002158 -0.000001235 10 6 0.000000745 -0.000000487 0.000000602 11 6 0.000000428 -0.000000085 0.000000674 12 6 0.000000374 0.000000148 0.000000500 13 6 0.000000066 0.000000327 0.000000203 14 6 -0.000000160 0.000000531 0.000000041 15 6 -0.000000382 0.000000737 -0.000000199 16 6 0.000000043 0.000000155 0.000000024 17 6 -0.000000005 -0.000000196 -0.000000012 18 6 -0.000000103 -0.000000169 -0.000000303 19 6 -0.000000357 -0.000001559 -0.000001207 20 6 -0.000000124 -0.000000694 -0.000000465 21 6 0.000000034 -0.000001018 -0.000000374 22 6 0.000000035 -0.000001343 -0.000000678 23 6 -0.000000064 -0.000001426 -0.000000855 24 6 -0.000000206 -0.000001109 -0.000000728 25 6 -0.000000273 -0.000000723 -0.000000639 26 6 -0.000000011 0.000000682 0.000000370 27 6 -0.000000133 0.000000684 0.000000112 28 6 -0.000000224 0.000000921 0.000000073 29 6 -0.000000083 0.000001180 0.000000554 30 6 0.000000035 0.000001176 0.000000582 31 6 0.000000068 0.000000984 0.000000502 32 1 0.000000649 -0.000000770 0.000000443 33 1 0.000000528 0.000000306 0.000000828 34 1 -0.000000151 -0.000000110 -0.000000097 35 1 -0.000000053 0.000000744 0.000000289 36 1 0.000000028 -0.000000226 -0.000000056 37 1 0.000000116 -0.000000904 -0.000000259 38 1 0.000000065 -0.000001528 -0.000000666 39 1 -0.000000371 -0.000001138 -0.000001039 40 1 -0.000000304 -0.000000518 -0.000000702 41 1 -0.000000195 0.000000401 -0.000000087 42 1 -0.000000113 0.000001385 0.000000542 43 1 0.000000106 0.000001411 0.000000839 44 1 0.000000372 0.000000372 0.000000640 45 1 0.000000303 -0.000000023 0.000000353 46 1 -0.000000549 0.000000578 -0.000000373 47 1 -0.000000560 0.000000866 -0.000000207 48 1 -0.000000470 0.000001009 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002158 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000467 RMS 0.000000103 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 22 23 24 25 26 27 28 29 30 21 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= -7.05D-11 DEPred=-7.85D-11 R= 8.98D-01 Trust test= 8.98D-01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00030 0.00109 0.00379 0.00449 Eigenvalues --- 0.00540 0.00951 0.01338 0.01508 0.01542 Eigenvalues --- 0.01657 0.01848 0.01920 0.02040 0.02057 Eigenvalues --- 0.02097 0.02106 0.02141 0.02172 0.02179 Eigenvalues --- 0.02210 0.02217 0.02223 0.02239 0.02247 Eigenvalues --- 0.02260 0.02283 0.02341 0.02428 0.02510 Eigenvalues --- 0.02690 0.03168 0.03442 0.03753 0.04254 Eigenvalues --- 0.04598 0.05089 0.05343 0.05456 0.05607 Eigenvalues --- 0.05749 0.06197 0.06698 0.06994 0.07288 Eigenvalues --- 0.08170 0.08416 0.08808 0.09430 0.12064 Eigenvalues --- 0.12258 0.14111 0.14800 0.14942 0.15588 Eigenvalues --- 0.15667 0.15871 0.15976 0.15994 0.16002 Eigenvalues --- 0.16008 0.16021 0.16081 0.16409 0.17405 Eigenvalues --- 0.18462 0.18678 0.19690 0.20904 0.21829 Eigenvalues --- 0.21993 0.22506 0.22663 0.22923 0.23620 Eigenvalues --- 0.23838 0.24408 0.24551 0.24653 0.24961 Eigenvalues --- 0.25289 0.25760 0.26209 0.26554 0.27705 Eigenvalues --- 0.28730 0.29672 0.30017 0.31011 0.31207 Eigenvalues --- 0.32384 0.33062 0.34043 0.34193 0.34601 Eigenvalues --- 0.34619 0.34722 0.34755 0.34972 0.35289 Eigenvalues --- 0.35427 0.35508 0.35522 0.35557 0.35632 Eigenvalues --- 0.35730 0.35893 0.36087 0.36258 0.36416 Eigenvalues --- 0.38418 0.39054 0.40440 0.42112 0.42275 Eigenvalues --- 0.43411 0.43831 0.45007 0.45095 0.45768 Eigenvalues --- 0.46389 0.46709 0.47470 0.47935 0.48135 Eigenvalues --- 0.48284 0.48634 0.50026 0.51147 0.51578 Eigenvalues --- 0.52628 0.53911 0.54074 0.54869 0.58978 Eigenvalues --- 0.64488 0.66486 1.26529 Eigenvalue 1 is 5.09D-08 Eigenvector: D7 D6 D5 D13 D31 1 0.31837 0.31015 0.26363 -0.21465 -0.19386 D37 D34 D32 D15 D12 1 -0.17964 -0.17841 -0.17691 -0.17114 -0.16563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-7.40819128D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.38284 0.07329 -0.06356 0.11496 0.49247 Iteration 1 RMS(Cart)= 0.00009166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00001 0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00001 0.00001 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00001 0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63339 R44 2.63562 0.00000 0.00000 0.00001 0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 -0.00001 -0.00001 1.56240 A2 1.86624 0.00000 0.00000 0.00001 0.00001 1.86625 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00001 0.00001 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 -0.00001 -0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14410 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00001 0.00001 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 -0.00001 -0.00001 1.85635 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92898 A19 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91795 A20 1.89844 0.00000 0.00000 0.00001 0.00000 1.89845 A21 1.91615 0.00000 0.00000 -0.00001 -0.00001 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-3.13969 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-4.058942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989247 7.925597 6.668368 2 9 0 -2.028250 10.802322 2.837054 3 9 0 2.391059 9.503322 -0.018434 4 8 0 1.075352 8.397949 4.446967 5 7 0 1.119861 11.156169 5.091859 6 7 0 2.129398 10.893517 5.951832 7 7 0 2.733826 12.507459 4.486053 8 7 0 -0.506185 7.357949 6.483820 9 7 0 3.780989 4.284229 11.992004 10 6 0 3.068657 11.728349 5.548597 11 6 0 1.501803 12.113304 4.226206 12 6 0 -0.106956 10.393213 5.136755 13 6 0 -0.065884 9.168219 4.181981 14 6 0 -1.361313 8.310604 4.364286 15 6 0 -1.360225 7.093022 3.428883 16 6 0 -1.492451 7.854102 5.793663 17 6 0 -2.205926 7.240009 8.036184 18 6 0 -0.887062 7.011776 7.763664 19 6 0 2.993930 4.749115 11.278789 20 6 0 0.112677 6.436765 8.682843 21 6 0 -0.104802 6.412646 10.065338 22 6 0 0.834291 5.857740 10.919739 23 6 0 2.016937 5.323292 10.396724 24 6 0 2.249914 5.351613 9.017905 25 6 0 1.301857 5.905325 8.171667 26 6 0 0.050662 9.656710 2.740751 27 6 0 1.176456 9.341416 1.982400 28 6 0 1.295276 9.821929 0.688263 29 6 0 0.326950 10.619057 0.100204 30 6 0 -0.801770 10.940479 0.845731 31 6 0 -0.918498 10.458254 2.137861 32 1 0 4.028302 11.781868 6.042339 33 1 0 0.858002 12.485143 3.442014 34 1 0 0.938954 7.978599 5.313720 35 1 0 -2.220450 8.942280 4.126650 36 1 0 -2.753833 7.027129 8.941818 37 1 0 -1.006014 6.846825 10.484561 38 1 0 0.661445 5.844296 11.989747 39 1 0 3.168345 4.939293 8.615966 40 1 0 1.476667 5.924665 7.102450 41 1 0 1.956701 8.728743 2.413420 42 1 0 0.456103 10.978134 -0.913522 43 1 0 -1.591123 11.560359 0.437568 44 1 0 -0.943954 11.046035 4.885455 45 1 0 -0.221730 10.056458 6.167641 46 1 0 -0.473649 6.482290 3.610687 47 1 0 -2.250268 6.481995 3.596839 48 1 0 -1.354189 7.413444 2.384648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886515 0.000000 3 F 8.726410 5.419549 0.000000 4 O 4.656040 4.243251 4.784636 0.000000 5 N 5.459555 3.888439 5.519324 2.832956 0.000000 6 N 5.960075 5.195786 6.135566 3.098949 1.351926 7 N 7.649151 5.320155 5.425194 4.431719 2.190404 8 N 2.553797 5.242069 7.434780 2.780581 4.359822 9 N 9.350762 12.650925 13.168957 9.009480 10.095402 10 C 7.239683 5.847089 6.033383 4.034652 2.081779 11 C 6.608371 4.013688 5.061596 3.746259 1.345862 12 C 4.091768 3.024461 5.797238 2.419657 1.445405 13 C 4.033892 2.886174 4.877740 1.402125 2.487130 14 C 2.847314 2.997650 5.891613 2.439632 3.844845 15 C 3.720371 3.815158 5.636105 2.944719 5.042369 16 C 1.735114 4.209587 7.182064 2.950080 4.268530 17 C 1.718879 6.304966 9.546294 4.999009 5.921673 18 C 2.540458 6.319971 8.804256 4.095488 5.323746 19 C 8.194170 11.538045 12.271641 7.979268 9.101679 20 C 3.987062 7.603611 9.503000 4.766091 6.015177 21 C 4.706214 8.672773 10.838083 6.074560 6.981138 22 C 6.080266 9.898122 11.634320 6.957553 7.881565 23 C 6.762730 10.175064 11.228897 6.763114 7.935288 24 C 6.292418 9.285249 9.945453 5.617227 7.098149 25 C 4.975438 7.970463 9.011642 4.487523 6.090131 26 C 5.259655 2.375622 3.621338 2.354919 2.986515 27 C 6.427747 3.624200 2.346233 2.640917 3.600732 28 C 7.597031 4.077290 1.342264 4.025413 4.604631 29 C 7.835347 3.615370 2.349359 4.938398 5.082698 30 C 6.912139 2.342799 3.606434 4.791341 4.665704 31 C 5.588189 1.356025 4.063825 3.681341 3.656241 32 H 8.031733 6.922079 6.678720 4.766134 3.123130 33 H 6.782340 3.395336 4.818321 4.214537 2.134651 34 H 4.155556 4.786605 5.732822 0.972481 3.190439 35 H 2.843418 2.271509 6.225954 3.355773 4.121967 36 H 2.455858 7.214340 10.624856 6.061806 6.846653 37 H 4.433993 8.670369 11.353853 6.571956 7.222951 38 H 6.780593 10.751199 12.671876 7.974082 8.718199 39 H 7.115272 9.735273 9.797315 5.807191 7.434054 40 H 4.912896 7.366790 8.021838 3.650997 5.615908 41 H 6.573586 4.512098 2.588929 2.240874 3.710355 42 H 8.869807 4.502193 2.592356 5.981277 6.044575 43 H 7.347728 2.554062 4.505232 5.760747 5.401410 44 H 4.135110 2.330459 6.127838 3.358903 2.077032 45 H 3.528519 3.861688 6.737963 2.719153 2.041209 46 H 4.214354 4.655961 5.523016 2.601638 5.155413 47 H 3.473381 4.392243 6.613663 3.931075 5.953214 48 H 4.613673 3.484756 4.916226 3.335428 5.240029 6 7 8 9 10 6 N 0.000000 7 N 2.262443 0.000000 8 N 4.441796 6.403608 0.000000 9 N 9.104621 11.182905 7.626776 0.000000 10 C 1.319754 1.359457 5.723158 9.871162 0.000000 11 C 2.204436 1.319378 5.634025 11.260405 2.086130 12 C 2.432269 3.600485 3.344667 9.971471 3.469397 13 C 3.305796 4.368221 2.961318 9.982397 4.271680 14 C 4.623506 5.865031 2.476130 10.041765 5.719109 15 C 5.743388 6.869861 3.183113 10.375376 6.752366 16 C 4.730840 6.420669 1.302000 8.886652 5.989453 17 C 6.040503 8.046776 2.304964 7.760689 7.358975 18 C 5.239244 7.352285 1.379458 6.863604 6.542194 19 C 8.177870 10.315077 6.484485 1.159420 9.030526 20 C 5.602519 7.831781 2.463183 5.388921 6.823648 21 C 6.480030 8.736874 3.725852 4.831311 7.663451 22 C 7.191415 9.445597 4.870819 3.508378 8.264721 23 C 7.127210 9.330714 5.081023 2.595466 8.101556 24 C 6.334669 8.483985 4.247712 3.511233 7.305423 25 C 5.522187 7.695613 2.868442 4.834151 6.626439 26 C 4.020183 4.286282 4.427747 11.329808 4.613456 27 C 4.367322 4.326373 5.198866 11.513075 4.689951 28 C 5.435919 4.868748 6.550187 12.830411 5.513816 29 C 6.129085 5.347409 7.216612 13.909541 6.199392 30 C 5.887802 5.311102 6.686549 13.767597 6.141489 31 C 4.901581 4.801324 5.354368 12.542244 5.398487 32 H 2.098379 2.150390 6.350397 9.574668 1.080539 33 H 3.232477 2.146912 6.115693 12.202507 3.146017 34 H 3.212645 4.941373 1.960298 8.144017 4.318730 35 H 5.104879 6.114288 3.317388 10.935196 6.144816 36 H 6.909046 8.944398 3.347106 7.715635 8.216861 37 H 6.837555 9.056008 4.064112 5.635128 8.049594 38 H 8.006619 10.246850 5.828356 3.487888 9.050147 39 H 6.605286 8.632620 4.888570 3.493146 7.450501 40 H 5.141933 7.194384 2.523631 5.648775 6.215436 41 H 4.151678 4.379318 4.951065 10.715923 4.479221 42 H 7.066835 6.056589 8.291707 14.913612 7.010510 43 H 6.685361 5.999367 7.442748 14.673330 6.918409 44 H 3.256672 3.977605 4.043314 10.888073 4.123876 45 H 2.505004 4.191712 2.731819 9.124888 3.742336 46 H 5.631672 6.881629 3.003786 9.652973 6.620012 47 H 6.647480 7.870077 3.484793 10.568114 7.721694 48 H 6.080385 6.861250 4.186335 11.334166 6.941941 11 12 13 14 15 11 C 0.000000 12 C 2.525058 0.000000 13 C 3.336633 1.553671 0.000000 14 C 4.762041 2.550958 1.564249 0.000000 15 C 5.833538 3.921578 2.559086 1.535411 0.000000 16 C 5.437212 2.966178 2.521808 1.506224 2.487752 17 C 7.211948 4.770226 4.811721 3.916935 4.686581 18 C 6.651757 4.352394 4.260638 3.669828 4.361286 19 C 10.305176 8.899209 8.902563 8.914185 9.277585 20 C 7.349447 5.317561 5.267873 4.932936 5.495836 21 C 8.317099 6.335286 6.496814 6.138653 6.788338 22 C 9.185915 7.409410 7.560884 7.335611 7.902832 23 C 9.189392 7.608042 7.598990 7.531728 7.942794 24 C 8.321089 6.784976 6.581457 6.591871 6.877702 25 C 7.358372 5.597909 5.332428 5.232016 5.566983 26 C 3.216713 2.511597 1.526221 2.538019 3.006098 27 C 3.581045 3.564181 2.532107 3.629908 3.685423 28 C 4.220201 4.699118 3.806069 4.780661 4.691441 29 C 4.542790 5.060250 4.349730 5.134353 5.134159 30 C 4.255535 4.381227 3.848765 4.428268 4.667705 31 C 3.599754 3.107442 2.563117 3.124973 3.631343 32 H 3.129119 4.455199 5.201389 6.626725 7.606028 33 H 1.080603 2.859976 3.521803 4.816920 5.830581 34 H 4.312223 2.637348 1.925027 2.510554 3.102109 35 H 4.890856 2.755427 2.167087 1.092521 2.155603 36 H 8.137359 5.728436 5.870723 4.953809 5.686734 37 H 8.555229 6.479522 6.781979 6.302909 7.068853 38 H 10.013952 8.261149 8.516965 8.265705 8.884529 39 H 8.574018 7.251052 6.928512 7.068262 7.214730 40 H 6.824417 5.132226 4.629174 4.609163 4.786242 41 H 3.866314 3.800750 2.722462 3.871684 3.835198 42 H 5.366461 6.104509 5.432533 6.186597 6.103247 43 H 4.921962 5.064320 4.697799 5.102238 5.381299 44 H 2.748709 1.090822 2.189080 2.815740 4.233344 45 H 3.312152 1.090551 2.180849 2.756582 4.192722 46 H 5.999133 4.214104 2.776124 2.167623 1.091816 47 H 6.796012 4.718343 3.511371 2.173253 1.092584 48 H 5.799716 4.243667 2.823007 2.173456 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432089 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736612 6.614948 5.704195 0.000000 20 C 3.596198 2.537575 1.474790 4.229505 0.000000 21 C 4.717051 3.035904 2.503715 3.720475 1.399704 22 C 5.972926 4.412310 3.775667 2.453978 2.420682 23 C 6.317355 5.203703 4.268161 1.436047 2.793460 24 C 5.537462 4.938048 3.764290 2.455231 2.420248 25 C 4.154611 3.755566 2.486376 3.722115 1.399242 26 C 3.866635 6.242935 5.753665 10.278395 6.758723 27 C 4.884761 7.246014 6.565695 10.526884 7.380011 28 C 6.140755 8.539126 7.919651 11.864995 8.761917 29 C 6.585641 8.989616 8.556572 12.904641 9.549825 30 C 5.872375 8.207785 7.956116 12.711767 9.085151 31 C 4.525033 6.841403 6.597641 11.465510 7.750644 32 H 6.779963 7.966775 7.062404 8.828927 7.132636 33 H 5.701002 7.616133 7.188856 11.217101 8.037703 34 H 2.481445 4.224641 3.204888 7.087633 3.796179 35 H 2.119681 4.264082 4.328122 9.794156 5.699121 36 H 3.490824 1.079673 2.207513 6.609656 2.938108 37 H 4.822422 2.754802 2.728487 4.585928 2.160048 38 H 6.860761 5.079418 4.649802 2.673082 3.404083 39 H 6.179362 5.874711 4.633350 2.675297 3.403528 40 H 3.775091 4.020383 2.684442 4.596282 2.149501 41 H 4.907921 7.152571 6.297625 9.772822 6.925262 42 H 7.651325 10.057695 9.634815 13.924571 10.622250 43 H 6.514125 8.762555 8.651994 13.599552 9.855897 44 H 3.363648 5.099559 4.956064 9.799635 6.064815 45 H 2.570012 3.919295 3.501435 8.039415 4.420435 46 H 2.772220 4.812477 4.206956 8.592309 5.106135 47 H 2.698704 4.503814 4.416043 9.461334 5.608297 48 H 3.440156 5.717988 5.414181 10.252342 6.540096 21 22 23 24 25 21 C 0.000000 22 C 1.385575 0.000000 23 C 2.407963 1.399225 0.000000 24 C 2.787040 2.424278 1.398650 0.000000 25 C 2.412893 2.787971 2.408523 1.386192 0.000000 26 C 8.012346 9.052187 9.014359 7.922956 6.718126 27 C 8.692134 9.598391 9.362296 8.158994 7.080217 28 C 10.075364 10.982277 10.724400 9.501474 8.446370 29 C 10.825165 11.831731 11.701261 10.534190 9.397777 30 C 10.295056 11.401603 11.433257 10.360146 9.134952 31 C 8.937222 10.067690 10.158417 9.135187 7.878195 32 H 7.880077 8.311800 8.044841 7.305125 6.819186 33 H 9.037180 9.991967 10.050037 9.160526 8.115456 34 H 5.110725 5.994702 5.835207 4.726591 3.549370 35 H 6.792866 8.061755 8.388466 7.536672 6.163758 36 H 2.942321 4.260783 5.270679 5.277369 4.277873 37 H 1.084640 2.134102 3.386311 3.871408 3.400320 38 H 2.147908 1.083962 2.155580 3.405556 3.871897 39 H 3.871038 3.405690 2.155063 1.084011 2.148115 40 H 3.393799 3.871540 3.392018 2.143658 1.083585 41 H 8.256267 9.047647 8.679509 7.423625 6.446543 42 H 11.903515 12.899129 12.741080 11.554599 10.439796 43 H 11.018260 12.176962 12.292432 11.266068 10.008248 44 H 7.000261 8.154332 8.478841 7.726861 6.501519 45 H 5.336954 6.428596 6.730501 6.030638 4.854827 46 H 6.465555 7.451376 7.320970 6.159077 4.928270 47 H 6.815373 7.970513 8.111108 7.135640 5.820584 48 H 7.845735 8.947482 8.940167 7.825650 6.543591 26 27 28 29 30 26 C 0.000000 27 C 1.393528 0.000000 28 C 2.406048 1.385569 0.000000 29 C 2.823993 2.428310 1.385236 0.000000 30 C 2.442500 2.786108 2.381922 1.390372 0.000000 31 C 1.394712 2.379144 2.721587 2.393542 1.384111 32 H 5.589132 5.529190 6.322731 7.096555 7.144387 33 H 3.023838 3.480647 3.855782 3.864192 3.446957 34 H 3.197700 3.607128 4.991962 5.875995 5.636113 35 H 2.754828 4.036842 4.995660 5.051049 4.095104 36 H 7.296103 8.320853 9.608713 10.028325 9.201711 37 H 8.305336 9.125399 10.493552 11.128405 10.474099 38 H 10.022549 10.613297 11.997785 12.816843 12.341036 39 H 8.154270 8.206735 9.497210 10.623156 10.590212 40 H 5.914902 6.162729 7.507555 8.508268 8.336438 41 H 2.145053 1.081633 2.146790 3.402990 3.867634 42 H 3.906950 3.403545 2.146330 1.083170 2.163016 43 H 3.409397 3.869070 3.378799 2.163069 1.083478 44 H 2.742123 3.978642 4.912129 4.969520 4.043603 45 H 3.460862 4.470174 5.690333 6.118117 5.425925 46 H 3.332962 3.680865 4.777327 5.484277 5.256244 47 H 4.013226 4.746066 5.673258 5.998649 5.435515 48 H 2.670703 3.206718 3.962094 4.280288 3.887597 31 32 33 34 35 31 C 0.000000 32 H 6.439544 0.000000 33 H 2.994168 4.160179 0.000000 34 H 4.436766 4.953768 4.880448 0.000000 35 H 2.819316 7.126011 4.743150 3.509936 0.000000 36 H 7.838043 8.775641 8.548866 5.263560 5.209429 37 H 9.094915 8.332606 9.212093 5.639274 6.803589 38 H 10.992929 9.053295 10.826044 7.014385 8.929229 39 H 9.440713 7.360972 9.436488 5.011227 8.075703 40 H 7.137044 6.476226 7.537998 2.776209 5.624061 41 H 3.366587 5.175148 4.046688 3.163900 4.519884 42 H 3.386848 7.860700 4.626369 6.928845 6.059041 43 H 2.134960 7.939802 3.984988 6.557983 4.567244 44 H 2.809877 5.157825 2.720588 3.624626 2.575075 45 H 4.109264 4.588628 3.807016 2.528609 3.066255 46 H 4.263262 7.366547 6.151096 2.671087 3.060896 47 H 4.439918 8.572606 6.761886 3.919010 2.516862 48 H 3.085709 7.837923 5.633288 3.762627 2.474332 36 37 38 39 40 36 H 0.000000 37 H 2.338255 0.000000 38 H 4.727905 2.459892 0.000000 39 H 6.287880 4.955361 4.299532 0.000000 40 H 4.742977 4.295667 4.955473 2.474563 0.000000 41 H 8.228281 8.801285 10.084828 7.368825 5.484550 42 H 11.092424 12.211544 13.888586 11.603232 9.530735 43 H 9.706922 11.113137 13.084352 11.548906 9.251651 44 H 5.990104 6.999086 8.950215 8.253484 6.083001 45 H 4.825395 5.436234 7.240112 6.608500 4.564004 46 H 5.823834 6.904089 8.479629 6.379481 4.038204 47 H 5.396254 7.008709 8.906494 7.545392 5.146841 48 H 6.716005 8.127169 9.938960 8.087277 5.699812 41 42 43 44 45 41 H 0.000000 42 H 4.287202 0.000000 43 H 4.950666 2.521025 0.000000 44 H 4.460336 5.965980 4.524053 0.000000 45 H 4.539005 7.172992 6.080353 1.773378 0.000000 46 H 3.519460 6.445582 6.091323 4.761721 4.401835 47 H 4.913954 6.919759 6.017080 4.919091 4.847760 48 H 3.562699 5.182866 4.587392 4.429226 4.751738 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773575 1.771994 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327599 0.0729492 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5733065012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5308560822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000121 0.000016 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3673 3583. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000002922 0.000000711 0.000001921 2 9 0.000000976 0.000000828 0.000002343 3 9 -0.000000469 0.000001427 0.000000400 4 8 -0.000000201 0.000001169 -0.000003738 5 7 -0.000002018 0.000000649 -0.000000227 6 7 0.000000377 -0.000000133 -0.000002720 7 7 0.000000310 -0.000000918 0.000001037 8 7 -0.000001913 0.000001874 -0.000002091 9 7 -0.000001342 -0.000001553 -0.000002320 10 6 0.000002495 -0.000000242 0.000002539 11 6 -0.000001107 -0.000001708 -0.000000297 12 6 0.000002522 0.000001734 0.000000259 13 6 0.000002164 -0.000001620 0.000002448 14 6 -0.000000089 0.000000981 -0.000000509 15 6 0.000000494 0.000000133 -0.000001056 16 6 0.000002814 -0.000002744 -0.000000699 17 6 -0.000001708 -0.000001762 0.000001953 18 6 -0.000001075 0.000000309 -0.000000239 19 6 0.000000514 -0.000001518 -0.000000401 20 6 -0.000000648 -0.000001043 -0.000000489 21 6 0.000001249 -0.000002410 0.000000942 22 6 0.000000132 -0.000001224 -0.000002144 23 6 -0.000000469 -0.000001315 -0.000001839 24 6 -0.000001155 -0.000000681 0.000000202 25 6 0.000000105 -0.000001112 0.000000196 26 6 0.000001025 0.000002618 -0.000000032 27 6 -0.000001925 0.000001434 0.000001661 28 6 0.000000234 -0.000000185 -0.000001457 29 6 0.000000132 0.000001560 0.000001429 30 6 -0.000000091 0.000000886 0.000000389 31 6 0.000001866 -0.000001265 0.000001830 32 1 0.000000870 -0.000001053 0.000000812 33 1 0.000000217 -0.000000094 0.000001131 34 1 -0.000001354 0.000000384 0.000000459 35 1 -0.000000095 0.000000712 -0.000000297 36 1 -0.000000597 -0.000000227 0.000001031 37 1 -0.000000585 -0.000000179 0.000000116 38 1 0.000000116 -0.000001214 -0.000001051 39 1 -0.000000506 -0.000000954 -0.000000888 40 1 -0.000000307 -0.000000527 -0.000001752 41 1 -0.000000375 0.000000841 -0.000000286 42 1 0.000000363 0.000001484 -0.000000055 43 1 -0.000000093 0.000001501 0.000000990 44 1 -0.000000374 0.000000594 0.000000666 45 1 -0.000000332 0.000000318 -0.000000019 46 1 -0.000001309 0.000001806 -0.000000227 47 1 -0.000001332 0.000000408 0.000000225 48 1 -0.000000430 0.000001321 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004610 RMS 0.000001051 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 22 23 24 25 26 27 28 29 30 21 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= 7.83D-10 DEPred=-4.06D-11 R=-1.93D+01 Trust test=-1.93D+01 RLast= 2.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00056 0.00302 0.00318 0.00427 Eigenvalues --- 0.00502 0.00724 0.00960 0.01341 0.01502 Eigenvalues --- 0.01603 0.01842 0.01852 0.01986 0.02037 Eigenvalues --- 0.02093 0.02117 0.02145 0.02168 0.02179 Eigenvalues --- 0.02205 0.02213 0.02221 0.02229 0.02248 Eigenvalues --- 0.02268 0.02299 0.02339 0.02379 0.02454 Eigenvalues --- 0.02576 0.02753 0.03187 0.03613 0.04256 Eigenvalues --- 0.04534 0.04802 0.05066 0.05333 0.05476 Eigenvalues --- 0.05614 0.06005 0.06428 0.06721 0.07085 Eigenvalues --- 0.07986 0.08129 0.08300 0.08697 0.10436 Eigenvalues --- 0.12574 0.14181 0.14346 0.15033 0.15534 Eigenvalues --- 0.15798 0.15865 0.15985 0.15993 0.16000 Eigenvalues --- 0.16005 0.16022 0.16053 0.16974 0.17314 Eigenvalues --- 0.18545 0.18803 0.19782 0.20314 0.21169 Eigenvalues --- 0.21481 0.22039 0.22599 0.22820 0.23301 Eigenvalues --- 0.23746 0.24242 0.24585 0.24679 0.24878 Eigenvalues --- 0.24988 0.25187 0.25510 0.25986 0.26464 Eigenvalues --- 0.28233 0.29095 0.29575 0.30495 0.30791 Eigenvalues --- 0.31733 0.31941 0.33104 0.34315 0.34561 Eigenvalues --- 0.34604 0.34656 0.34772 0.35219 0.35327 Eigenvalues --- 0.35502 0.35519 0.35544 0.35612 0.35662 Eigenvalues --- 0.35725 0.35942 0.36097 0.36322 0.37007 Eigenvalues --- 0.37791 0.39397 0.40249 0.41349 0.42688 Eigenvalues --- 0.42890 0.43389 0.45339 0.45623 0.45818 Eigenvalues --- 0.46516 0.46903 0.47310 0.47865 0.48161 Eigenvalues --- 0.48901 0.49470 0.50772 0.51010 0.52005 Eigenvalues --- 0.52777 0.53841 0.54114 0.55636 0.59147 Eigenvalues --- 0.64061 0.65389 1.26456 Eigenvalue 1 is 1.05D-07 Eigenvector: D76 D74 D75 D73 D19 1 0.35441 0.34293 0.31998 0.30850 -0.28956 D18 D16 D15 D17 D14 1 -0.27891 -0.25901 -0.24836 -0.24213 -0.21158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-5.23085754D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02873 0.04576 0.03633 0.03063 0.85854 Iteration 1 RMS(Cart)= 0.00009056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 -0.00001 0.00000 -0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 -0.00001 0.00000 -0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 -0.00001 0.00000 -0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 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0.00000 -0.02554 D106 3.10530 0.00000 -0.00002 0.00000 -0.00001 3.10529 D107 -3.13270 0.00000 0.00002 0.00000 0.00002 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14049 0.00000 -0.00001 0.00000 -0.00001 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00825 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13152 0.00000 0.00001 0.00000 0.00001 -3.13151 D113 -3.14112 0.00000 0.00001 0.00000 0.00001 -3.14111 D114 -0.00088 0.00000 0.00001 0.00000 0.00001 -0.00087 D115 -0.00135 0.00000 -0.00001 0.00000 -0.00001 -0.00136 D116 3.13888 0.00000 -0.00001 0.00000 -0.00001 3.13887 D117 0.00038 0.00000 0.00001 0.00000 0.00001 0.00038 D118 3.14131 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13984 0.00000 0.00001 0.00000 0.00001 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13228 0.00000 -0.00002 0.00000 -0.00002 3.13226 D122 0.00124 0.00000 -0.00001 0.00000 -0.00001 0.00124 D123 -0.00866 0.00000 -0.00001 0.00000 -0.00001 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-7.016531D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989269 7.925550 6.668344 2 9 0 -2.028227 10.802309 2.837146 3 9 0 2.391098 9.503485 -0.018394 4 8 0 1.075348 8.397862 4.446938 5 7 0 1.119883 11.156108 5.091830 6 7 0 2.129490 10.893417 5.951707 7 7 0 2.733812 12.507398 4.485933 8 7 0 -0.506215 7.357884 6.483811 9 7 0 3.781037 4.284447 11.992058 10 6 0 3.068724 11.728256 5.548429 11 6 0 1.501765 12.113261 4.226171 12 6 0 -0.106920 10.393142 5.136783 13 6 0 -0.065873 9.168160 4.181988 14 6 0 -1.361319 8.310563 4.364272 15 6 0 -1.360250 7.093003 3.428840 16 6 0 -1.492468 7.854037 5.793642 17 6 0 -2.205974 7.239945 8.036166 18 6 0 -0.887109 7.011713 7.763654 19 6 0 2.993955 4.749275 11.278832 20 6 0 0.112630 6.436726 8.682845 21 6 0 -0.104840 6.412650 10.065342 22 6 0 0.834276 5.857806 10.919755 23 6 0 2.016933 5.323375 10.396752 24 6 0 2.249897 5.351644 9.017932 25 6 0 1.301818 5.905294 8.171678 26 6 0 0.050678 9.656702 2.740778 27 6 0 1.176477 9.341456 1.982420 28 6 0 1.295302 9.822036 0.688306 29 6 0 0.326974 10.619187 0.100285 30 6 0 -0.801756 10.940560 0.845822 31 6 0 -0.918482 10.458268 2.137927 32 1 0 4.028408 11.781749 6.042099 33 1 0 0.857902 12.485126 3.442043 34 1 0 0.938959 7.978523 5.313698 35 1 0 -2.220445 8.942257 4.126646 36 1 0 -2.753890 7.027075 8.941799 37 1 0 -1.006058 6.846830 10.484557 38 1 0 0.661442 5.844404 11.989764 39 1 0 3.168339 4.939339 8.616002 40 1 0 1.476619 5.924601 7.102459 41 1 0 1.956728 8.728775 2.413416 42 1 0 0.456135 10.978320 -0.913422 43 1 0 -1.591110 11.560458 0.437690 44 1 0 -0.943937 11.045954 4.885521 45 1 0 -0.221653 10.056377 6.167669 46 1 0 -0.473676 6.482266 3.610621 47 1 0 -2.250297 6.481978 3.596793 48 1 0 -1.354223 7.413455 2.384614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886453 0.000000 3 F 8.726436 5.419547 0.000000 4 O 4.656054 4.243227 4.784641 0.000000 5 N 5.459582 3.888364 5.519198 2.832983 0.000000 6 N 5.960159 5.195710 6.135345 3.098926 1.351924 7 N 7.649177 5.320042 5.424934 4.431739 2.190402 8 N 2.553792 5.242018 7.434830 2.780603 4.359853 9 N 9.350754 12.650790 13.168950 9.009427 10.095277 10 C 7.239756 5.846995 6.033101 4.034644 2.081782 11 C 6.608367 4.013581 5.061440 3.746299 1.345861 12 C 4.091775 3.024429 5.797191 2.419667 1.445401 13 C 4.033892 2.886152 4.877741 1.402121 2.487121 14 C 2.847315 2.997612 5.891643 2.439632 3.844845 15 C 3.720379 3.815133 5.636174 2.944711 5.042363 16 C 1.735116 4.209538 7.182098 2.950092 4.268559 17 C 1.718878 6.304906 9.546341 4.999041 5.921721 18 C 2.540448 6.319909 8.804308 4.095516 5.323783 19 C 8.194162 11.537920 12.271645 7.979224 9.101574 20 C 3.987053 7.603537 9.503051 4.766108 6.015190 21 C 4.706208 8.672678 10.838114 6.074568 6.981129 22 C 6.080259 9.898010 11.634336 6.957540 7.881515 23 C 6.762721 10.174953 11.228917 6.763086 7.935217 24 C 6.292409 9.285160 9.945497 5.617205 7.098099 25 C 4.975427 7.970395 9.011703 4.487524 6.090124 26 C 5.259652 2.375615 3.621336 2.354912 2.986446 27 C 6.427761 3.624193 2.346234 2.640918 3.600639 28 C 7.597042 4.077290 1.342262 4.025414 4.604513 29 C 7.835339 3.615372 2.349358 4.938395 5.082569 30 C 6.912110 2.342801 3.606434 4.791333 4.665592 31 C 5.588157 1.356026 4.063822 3.681327 3.656153 32 H 8.031827 6.921984 6.678387 4.766109 3.123132 33 H 6.782292 3.395220 4.818246 4.214597 2.134648 34 H 4.155580 4.786572 5.732837 0.972481 3.190456 35 H 2.843416 2.271464 6.225966 3.355772 4.121954 36 H 2.455862 7.214275 10.624903 6.061840 6.846700 37 H 4.433987 8.670267 11.353874 6.571970 7.222950 38 H 6.780588 10.751073 12.671877 7.974064 8.718134 39 H 7.115262 9.735188 9.797364 5.807158 7.433988 40 H 4.912881 7.366740 8.021921 3.651003 5.615919 41 H 6.573619 4.512091 2.588929 2.240881 3.710278 42 H 8.869802 4.502199 2.592353 5.981274 6.044437 43 H 7.347684 2.554066 4.505233 5.760736 5.401297 44 H 4.135065 2.330427 6.127810 3.358908 2.077029 45 H 3.528569 3.861672 6.737917 2.719154 2.041215 46 H 4.214373 4.655927 5.523082 2.601616 5.155406 47 H 3.473385 4.392224 6.613745 3.931065 5.953213 48 H 4.613670 3.484737 4.916310 3.335424 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441855 6.403655 0.000000 9 N 9.104501 11.182822 7.626751 0.000000 10 C 1.319754 1.359458 5.723223 9.871071 0.000000 11 C 2.204434 1.319378 5.634051 11.260302 2.086134 12 C 2.432263 3.600478 3.344654 9.971317 3.469394 13 C 3.305758 4.368195 2.961316 9.982313 4.271645 14 C 4.623508 5.865008 2.476135 10.041740 5.719103 15 C 5.743369 6.869823 3.183141 10.375429 6.752336 16 C 4.730898 6.420694 1.301997 8.886630 5.989506 17 C 6.040619 8.046844 2.304972 7.760693 7.359091 18 C 5.239337 7.352352 1.379460 6.863597 6.542294 19 C 8.177778 10.315019 6.484463 1.159420 9.030464 20 C 5.602583 7.831840 2.463179 5.388915 6.823733 21 C 6.480085 8.736917 3.725847 4.831306 7.663530 22 C 7.191416 9.445601 4.870805 3.508374 8.264749 23 C 7.127164 9.330696 5.081005 2.595464 8.101543 24 C 6.334626 8.483985 4.247696 3.511229 7.305416 25 C 5.522199 7.695655 2.868431 4.834147 6.626483 26 C 4.020072 4.286168 4.427752 11.329734 4.613333 27 C 4.367156 4.326206 5.198898 11.513033 4.689759 28 C 5.435725 4.868516 6.550220 12.830377 5.513574 29 C 6.128899 5.347160 7.216627 13.909484 6.199153 30 C 5.887655 5.310897 6.686541 13.767513 6.141302 31 C 4.901470 4.801179 5.354350 12.542147 5.398352 32 H 2.098379 2.150395 6.350473 9.574589 1.080539 33 H 3.232474 2.146914 6.115700 12.202402 3.146021 34 H 3.212636 4.941397 1.960328 8.143961 4.318738 35 H 5.104880 6.114244 3.317386 10.935158 6.144800 36 H 6.909172 8.944471 3.347115 7.715657 8.216989 37 H 6.837635 9.056056 4.064109 5.635126 8.049691 38 H 8.006612 10.246838 5.828342 3.487885 9.050167 39 H 6.605204 8.632601 4.888552 3.493141 7.450458 40 H 5.141945 7.194439 2.523619 5.648773 6.215482 41 H 4.151509 4.379176 4.951117 10.715902 4.479032 42 H 7.066634 6.056313 8.291727 14.913561 7.010245 43 H 6.685222 5.999160 7.442729 14.673231 6.918227 44 H 3.256681 3.977603 4.043265 10.887893 4.123885 45 H 2.505024 4.191719 2.731810 9.124703 3.742354 46 H 5.631643 6.881596 3.003829 9.653056 6.619978 47 H 6.647477 7.870044 3.484811 10.568189 7.721677 48 H 6.080340 6.861182 4.186362 11.334221 6.941880 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336624 1.553672 0.000000 14 C 4.762020 2.550965 1.564251 0.000000 15 C 5.833511 3.921584 2.559086 1.535411 0.000000 16 C 5.437222 2.966186 2.521809 1.506225 2.487759 17 C 7.211976 4.770231 4.811729 3.916947 4.686609 18 C 6.651789 4.352379 4.260636 3.669834 4.361317 19 C 10.305093 8.899069 8.902488 8.914164 9.277637 20 C 7.349468 5.317517 5.267856 4.932936 5.495876 21 C 8.317095 6.335221 6.496785 6.138649 6.788380 22 C 9.185876 7.409311 7.560834 7.335598 7.902877 23 C 9.189342 7.607927 7.598930 7.531712 7.942843 24 C 8.321065 6.784880 6.581408 6.591860 6.877750 25 C 7.358387 5.597849 5.332401 5.232013 5.567026 26 C 3.216633 2.511576 1.526218 2.538023 3.006110 27 C 3.580940 3.564149 2.532107 3.629927 3.685465 28 C 4.220050 4.699077 3.806069 4.780681 4.691492 29 C 4.542612 5.060204 4.349725 5.134361 5.134196 30 C 4.255373 4.381188 3.848757 4.428260 4.667717 31 C 3.599633 3.107412 2.563105 3.124957 3.631339 32 H 3.129124 4.455196 5.201346 6.626718 7.605991 33 H 1.080602 2.859969 3.521810 4.816890 5.830554 34 H 4.312253 2.637337 1.925017 2.510565 3.102128 35 H 4.890809 2.755436 2.167088 1.092521 2.155599 36 H 8.137385 5.728439 5.870731 4.953822 5.686765 37 H 8.555224 6.479465 6.781953 6.302904 7.068889 38 H 10.013895 8.261038 8.516907 8.265690 8.884575 39 H 8.573986 7.250948 6.928458 7.068250 7.214780 40 H 6.824454 5.132185 4.629158 4.609161 4.786279 41 H 3.866241 3.800722 2.722467 3.871715 3.835255 42 H 5.366269 6.104460 5.432529 6.186608 6.103292 43 H 4.921794 5.064279 4.697787 5.102222 5.381303 44 H 2.748699 1.090822 2.189079 2.815719 4.233327 45 H 3.312153 1.090551 2.180854 2.756618 4.192752 46 H 5.999114 4.214098 2.776110 2.167618 1.091814 47 H 6.795986 4.718351 3.511372 2.173253 1.092585 48 H 5.799670 4.243669 2.823010 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614951 5.704188 0.000000 20 C 3.596193 2.537574 1.474789 4.229500 0.000000 21 C 4.717047 3.035908 2.503716 3.720471 1.399704 22 C 5.972914 4.412314 3.775664 2.453974 2.420679 23 C 6.317339 5.203706 4.268156 1.436046 2.793456 24 C 5.537446 4.938049 3.764285 2.455227 2.420246 25 C 4.154599 3.755564 2.486373 3.722111 1.399242 26 C 3.866637 6.242942 5.753667 10.278331 6.758716 27 C 4.884783 7.246045 6.565726 10.526853 7.380036 28 C 6.140777 8.539155 7.919682 11.864972 8.761945 29 C 6.585647 8.989622 8.556581 12.904595 9.549830 30 C 5.872362 8.207766 7.956099 12.711693 9.085128 31 C 4.525013 6.841379 6.597616 11.465423 7.750610 32 H 6.780025 7.966920 7.062529 8.828882 7.132750 33 H 5.700987 7.616117 7.188855 11.217013 8.037697 34 H 2.481468 4.224682 3.204923 7.087586 3.796197 35 H 2.119681 4.264086 4.328119 9.794122 5.699112 36 H 3.490837 1.079674 2.207518 6.609676 2.938114 37 H 4.822420 2.754806 2.728488 4.585925 2.160050 38 H 6.860749 5.079424 4.649799 2.673078 3.404079 39 H 6.179345 5.874712 4.633345 2.675294 3.403526 40 H 3.775076 4.020377 2.684436 4.596281 2.149502 41 H 4.907959 7.152624 6.297679 9.772813 6.925311 42 H 7.651334 10.057703 9.634828 13.924532 10.622260 43 H 6.514101 8.762519 8.651962 13.599463 9.855858 44 H 3.363615 5.099511 4.956004 9.799468 6.064733 45 H 2.570052 3.919324 3.501425 8.039244 4.420376 46 H 2.772233 4.812524 4.207009 8.592391 5.106201 47 H 2.698703 4.503833 4.416065 9.461404 5.608333 48 H 3.440160 5.718009 5.414209 10.252396 6.540135 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012322 9.052143 9.014312 7.922925 6.718116 27 C 8.692141 9.598379 9.362282 8.158999 7.080243 28 C 10.075372 10.982267 10.724393 9.501490 8.446405 29 C 10.825146 11.831696 11.701231 10.534186 9.397792 30 C 10.295009 11.401540 11.433199 10.360113 9.134938 31 C 8.937167 10.067617 10.158346 9.135136 7.878164 32 H 7.880194 8.311866 8.044851 7.305131 6.819247 33 H 9.037142 9.991902 10.049976 9.160500 8.115461 34 H 5.110734 5.994687 5.835176 4.726563 3.549366 35 H 6.792850 8.061730 8.388439 7.536652 6.163746 36 H 2.942335 4.260802 5.270696 5.277381 4.277879 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405552 3.871895 39 H 3.871037 3.405687 2.155060 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143660 1.083586 41 H 8.256300 9.047661 8.679518 7.423651 6.446591 42 H 11.903499 12.899098 12.741056 11.554603 10.439819 43 H 11.018195 12.176881 12.292359 11.266022 10.008221 44 H 7.000153 8.154195 8.478698 7.726743 6.501433 45 H 5.336876 6.428476 6.730357 6.030511 4.854740 46 H 6.465626 7.451451 7.321048 6.159153 4.928339 47 H 6.815418 7.970568 8.111169 7.135695 5.820624 48 H 7.845773 8.947525 8.940217 7.825704 6.543640 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823990 2.428309 1.385236 0.000000 30 C 2.442497 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588996 5.528973 6.322455 7.096289 7.144185 33 H 3.023800 3.480611 3.855701 3.864060 3.446812 34 H 3.197693 3.607134 4.991970 5.875994 5.636104 35 H 2.754824 4.036848 4.995664 5.051041 4.095082 36 H 7.296109 8.320884 9.608741 10.028328 9.201687 37 H 8.305310 9.125402 10.493552 11.128376 10.474043 38 H 10.022494 10.613274 11.997762 12.816791 12.340956 39 H 8.154237 8.206739 9.497229 10.623157 10.590184 40 H 5.914908 6.162774 7.507611 8.508305 8.336446 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742116 3.978626 4.912105 4.969490 4.043575 45 H 3.460850 4.470144 5.690297 6.118079 5.425897 46 H 3.332959 3.680898 4.777370 5.484306 5.256247 47 H 4.013243 4.746113 5.673319 5.998699 5.435537 48 H 2.670722 3.206773 3.962159 4.280339 3.887617 31 32 33 34 35 31 C 0.000000 32 H 6.439401 0.000000 33 H 2.994063 4.160185 0.000000 34 H 4.436750 4.953766 4.880485 0.000000 35 H 2.819291 7.125997 4.743081 3.509944 0.000000 36 H 7.838016 8.775806 8.548841 5.263602 5.209433 37 H 9.094855 8.332749 9.212043 5.639291 6.803571 38 H 10.992844 9.053356 10.825956 7.014367 8.929199 39 H 9.440665 7.360929 9.436465 5.011186 8.075683 40 H 7.137032 6.476278 7.538033 2.776209 5.624054 41 H 3.366582 5.174925 4.046686 3.163917 4.519901 42 H 3.386850 7.860401 4.626224 6.928847 6.059035 43 H 2.134960 7.939607 3.984822 6.557969 4.567213 44 H 2.809858 5.157837 2.720564 3.624605 2.575055 45 H 4.109247 4.588649 3.807007 2.528589 3.066302 46 H 4.263247 7.366503 6.151085 2.671103 3.060888 47 H 4.439922 8.572586 6.761851 3.919025 2.516865 48 H 3.085711 7.837851 5.633249 3.762648 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338270 0.000000 38 H 4.727928 2.459891 0.000000 39 H 6.287892 4.955361 4.299528 0.000000 40 H 4.742977 4.295670 4.955472 2.474565 0.000000 41 H 8.228335 8.801315 10.084831 7.368847 5.484616 42 H 11.092429 12.211516 13.888537 11.603243 9.530781 43 H 9.706879 11.113060 13.084253 11.548868 9.251647 44 H 5.990051 6.998978 8.950063 8.253365 6.082939 45 H 4.825422 5.436175 7.239984 6.608362 4.563937 46 H 5.823887 6.904153 8.479706 6.379556 4.038263 47 H 5.396279 7.008747 8.906554 7.545450 5.146869 48 H 6.716028 8.127198 9.939001 8.087337 5.699860 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460323 5.965946 4.524020 0.000000 45 H 4.538974 7.172951 6.080324 1.773376 0.000000 46 H 3.519512 6.445619 6.091320 4.761697 4.401849 47 H 4.914014 6.919819 6.017093 4.919073 4.847796 48 H 3.562765 5.182923 4.587402 4.429212 4.751763 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327626 0.0729501 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5812898868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5388391074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000117 -0.000016 0.000019 Rot= 1.000000 0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3604 3438. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2807 2688. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 0.000000347 0.000000202 2 9 0.000000289 0.000001008 0.000000655 3 9 -0.000000084 0.000000821 -0.000000101 4 8 0.000000143 0.000000040 -0.000000140 5 7 0.000000868 -0.000000010 0.000000323 6 7 0.000000538 -0.000000399 0.000000805 7 7 0.000000771 -0.000000056 0.000000727 8 7 -0.000000342 0.000000012 -0.000000078 9 7 -0.000000308 -0.000002001 -0.000001336 10 6 0.000000314 -0.000000645 0.000000112 11 6 0.000000404 0.000000061 0.000000930 12 6 0.000000125 -0.000000154 0.000000418 13 6 -0.000000153 0.000000419 0.000000389 14 6 0.000000055 0.000000641 0.000000163 15 6 -0.000000481 0.000000870 -0.000000064 16 6 0.000000149 0.000000013 0.000000111 17 6 -0.000000017 -0.000000138 -0.000000131 18 6 0.000000021 -0.000000364 -0.000000363 19 6 0.000000197 -0.000001897 -0.000000826 20 6 -0.000000156 -0.000000626 -0.000000294 21 6 -0.000000036 -0.000000945 -0.000000568 22 6 -0.000000112 -0.000001269 -0.000000647 23 6 -0.000000360 -0.000001346 -0.000000890 24 6 -0.000000298 -0.000001094 -0.000001125 25 6 -0.000000116 -0.000000780 -0.000000700 26 6 -0.000000060 0.000000667 0.000000375 27 6 0.000000098 0.000000518 -0.000000067 28 6 -0.000000532 0.000000915 0.000000475 29 6 -0.000000018 0.000001283 0.000000330 30 6 0.000000110 0.000001224 0.000000597 31 6 -0.000000223 0.000000947 0.000000528 32 1 0.000000608 -0.000000787 0.000000359 33 1 0.000000560 0.000000354 0.000000728 34 1 -0.000000287 -0.000000030 -0.000000283 35 1 -0.000000109 0.000000772 0.000000267 36 1 0.000000085 -0.000000186 0.000000021 37 1 0.000000147 -0.000000857 -0.000000229 38 1 0.000000065 -0.000001493 -0.000000542 39 1 -0.000000298 -0.000001221 -0.000001061 40 1 -0.000000284 -0.000000581 -0.000000619 41 1 -0.000000242 0.000000408 -0.000000103 42 1 -0.000000160 0.000001371 0.000000571 43 1 0.000000092 0.000001441 0.000000849 44 1 0.000000271 0.000000339 0.000000684 45 1 0.000000331 0.000000061 0.000000373 46 1 -0.000000491 0.000000586 -0.000000363 47 1 -0.000000539 0.000000822 -0.000000251 48 1 -0.000000451 0.000000942 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000072 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -7.56D-10 DEPred=-7.02D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00061 0.00218 0.00376 0.00428 Eigenvalues --- 0.00593 0.00878 0.00928 0.01512 0.01765 Eigenvalues --- 0.01825 0.01865 0.01974 0.02028 0.02048 Eigenvalues --- 0.02107 0.02129 0.02155 0.02173 0.02186 Eigenvalues --- 0.02210 0.02213 0.02240 0.02251 0.02262 Eigenvalues --- 0.02283 0.02301 0.02370 0.02514 0.02673 Eigenvalues --- 0.02869 0.03205 0.03324 0.03520 0.04216 Eigenvalues --- 0.04954 0.05300 0.05383 0.05555 0.05637 Eigenvalues --- 0.05782 0.06363 0.06809 0.07018 0.07376 Eigenvalues --- 0.08297 0.08481 0.08594 0.09846 0.10811 Eigenvalues --- 0.13286 0.14209 0.14711 0.14868 0.15208 Eigenvalues --- 0.15721 0.15876 0.15936 0.15990 0.16004 Eigenvalues --- 0.16008 0.16028 0.16065 0.16617 0.17318 Eigenvalues --- 0.18289 0.18724 0.20200 0.20895 0.21898 Eigenvalues --- 0.21981 0.22566 0.22783 0.23301 0.23749 Eigenvalues --- 0.23931 0.23997 0.24621 0.24923 0.25130 Eigenvalues --- 0.25307 0.25571 0.26424 0.26855 0.27894 Eigenvalues --- 0.28127 0.29608 0.29841 0.30530 0.31842 Eigenvalues --- 0.32738 0.33239 0.34427 0.34482 0.34631 Eigenvalues --- 0.34683 0.34848 0.35279 0.35366 0.35465 Eigenvalues --- 0.35503 0.35521 0.35615 0.35656 0.35747 Eigenvalues --- 0.35947 0.36118 0.36283 0.37249 0.37811 Eigenvalues --- 0.38775 0.40584 0.41273 0.42414 0.43110 Eigenvalues --- 0.43510 0.44317 0.45109 0.45826 0.46273 Eigenvalues --- 0.46443 0.46866 0.47532 0.48039 0.48725 Eigenvalues --- 0.49113 0.49901 0.50728 0.51373 0.52480 Eigenvalues --- 0.53628 0.54276 0.54742 0.58219 0.63261 Eigenvalues --- 0.63864 0.78964 1.26575 Eigenvalue 1 is 1.35D-07 Eigenvector: D13 D63 D67 D73 D65 1 0.24716 -0.21195 -0.19991 0.19749 -0.19739 D18 D36 D19 D12 D74 1 -0.19688 0.19017 -0.18838 0.18118 0.17491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-3.43614040D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.08764 0.02357 0.65652 0.25150 -0.01922 Iteration 1 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01722 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00001 0.00001 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 -0.00001 -0.00001 3.10528 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.034374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989270 7.925563 6.668352 2 9 0 -2.028231 10.802307 2.837138 3 9 0 2.391104 9.503486 -0.018388 4 8 0 1.075344 8.397865 4.446943 5 7 0 1.119878 11.156107 5.091832 6 7 0 2.129478 10.893420 5.951719 7 7 0 2.733819 12.507381 4.485931 8 7 0 -0.506222 7.357876 6.483810 9 7 0 3.781050 4.284455 11.992048 10 6 0 3.068720 11.728247 5.548436 11 6 0 1.501771 12.113249 4.226167 12 6 0 -0.106927 10.393144 5.136782 13 6 0 -0.065879 9.168162 4.181989 14 6 0 -1.361322 8.310563 4.364274 15 6 0 -1.360251 7.093005 3.428840 16 6 0 -1.492474 7.854035 5.793644 17 6 0 -2.205975 7.239954 8.036172 18 6 0 -0.887112 7.011711 7.763655 19 6 0 2.993964 4.749281 11.278825 20 6 0 0.112629 6.436725 8.682844 21 6 0 -0.104844 6.412639 10.065340 22 6 0 0.834276 5.857798 10.919751 23 6 0 2.016938 5.323378 10.396747 24 6 0 2.249902 5.351656 9.017927 25 6 0 1.301821 5.905304 8.171676 26 6 0 0.050675 9.656700 2.740777 27 6 0 1.176476 9.341453 1.982421 28 6 0 1.295305 9.822035 0.688310 29 6 0 0.326980 10.619189 0.100286 30 6 0 -0.801752 10.940559 0.845819 31 6 0 -0.918484 10.458266 2.137922 32 1 0 4.028403 11.781739 6.042109 33 1 0 0.857917 12.485111 3.442029 34 1 0 0.938945 7.978523 5.313700 35 1 0 -2.220449 8.942257 4.126646 36 1 0 -2.753886 7.027095 8.941810 37 1 0 -1.006064 6.846810 10.484557 38 1 0 0.661441 5.844390 11.989761 39 1 0 3.168347 4.939359 8.615997 40 1 0 1.476623 5.924618 7.102457 41 1 0 1.956727 8.728772 2.413419 42 1 0 0.456146 10.978324 -0.913420 43 1 0 -1.591105 11.560458 0.437685 44 1 0 -0.943945 11.045956 4.885522 45 1 0 -0.221658 10.056381 6.167669 46 1 0 -0.473678 6.482268 3.610626 47 1 0 -2.250298 6.481979 3.596788 48 1 0 -1.354218 7.413456 2.384614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886457 0.000000 3 F 8.726441 5.419547 0.000000 4 O 4.656051 4.243229 4.784643 0.000000 5 N 5.459573 3.888369 5.519196 2.832978 0.000000 6 N 5.960145 5.195716 6.135352 3.098926 1.351925 7 N 7.649168 5.320049 5.424918 4.431725 2.190402 8 N 2.553791 5.242026 7.434832 2.780603 4.359859 9 N 9.350756 12.650792 13.168934 9.009417 10.095268 10 C 7.239742 5.847000 6.033097 4.034635 2.081781 11 C 6.608361 4.013587 5.061425 3.746287 1.345860 12 C 4.091768 3.024431 5.797192 2.419665 1.445402 13 C 4.033890 2.886154 4.877743 1.402122 2.487119 14 C 2.847318 2.997616 5.891646 2.439631 3.844844 15 C 3.720389 3.815132 5.636175 2.944710 5.042360 16 C 1.735117 4.209545 7.182101 2.950092 4.268560 17 C 1.718878 6.304911 9.546342 4.999037 5.921714 18 C 2.540449 6.319916 8.804308 4.095513 5.323783 19 C 8.194164 11.537922 12.271631 7.979216 9.101566 20 C 3.987053 7.603543 9.503047 4.766104 6.015188 21 C 4.706207 8.672688 10.838112 6.074566 6.981133 22 C 6.080259 9.898018 11.634331 6.957535 7.881516 23 C 6.762722 10.174957 11.228907 6.763079 7.935211 24 C 6.292410 9.285159 9.945483 5.617194 7.098087 25 C 4.975429 7.970394 9.011692 4.487514 6.090113 26 C 5.259653 2.375616 3.621337 2.354913 2.986449 27 C 6.427763 3.624194 2.346234 2.640920 3.600641 28 C 7.597046 4.077289 1.342263 4.025416 4.604513 29 C 7.835346 3.615372 2.349359 4.938397 5.082569 30 C 6.912115 2.342801 3.606434 4.791334 4.665593 31 C 5.588161 1.356025 4.063823 3.681329 3.656157 32 H 8.031812 6.921989 6.678384 4.766100 3.123132 33 H 6.782293 3.395228 4.818220 4.214583 2.134649 34 H 4.155570 4.786570 5.732839 0.972481 3.190456 35 H 2.843418 2.271468 6.225970 3.355771 4.121954 36 H 2.455862 7.214279 10.624904 6.061835 6.846687 37 H 4.433986 8.670283 11.353878 6.571972 7.222961 38 H 6.780587 10.751083 12.671873 7.974061 8.718138 39 H 7.115264 9.735183 9.797345 5.807145 7.433971 40 H 4.912884 7.366736 8.021908 3.650990 5.615903 41 H 6.573621 4.512092 2.588928 2.240883 3.710279 42 H 8.869809 4.502198 2.592353 5.981276 6.044435 43 H 7.347689 2.554064 4.505233 5.760737 5.401297 44 H 4.135057 2.330433 6.127813 3.358908 2.077033 45 H 3.528562 3.861677 6.737917 2.719152 2.041211 46 H 4.214380 4.655928 5.523086 2.601616 5.155402 47 H 3.473401 4.392222 6.613745 3.931066 5.953211 48 H 4.613682 3.484736 4.916308 3.335421 5.240003 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441859 6.403655 0.000000 9 N 9.104487 11.182800 7.626750 0.000000 10 C 1.319753 1.359458 5.723223 9.871048 0.000000 11 C 2.204435 1.319379 5.634054 11.260287 2.086133 12 C 2.432264 3.600479 3.344663 9.971315 3.469394 13 C 3.305760 4.368189 2.961320 9.982308 4.271641 14 C 4.623507 5.865004 2.476135 10.041737 5.719098 15 C 5.743369 6.869813 3.183137 10.375426 6.752328 16 C 4.730897 6.420693 1.301996 8.886629 5.989502 17 C 6.040605 8.046836 2.304971 7.760696 7.359077 18 C 5.239331 7.352347 1.379460 6.863598 6.542286 19 C 8.177764 10.314999 6.484462 1.159420 9.030443 20 C 5.602575 7.831831 2.463178 5.388916 6.823722 21 C 6.480082 8.736916 3.725848 4.831308 7.663525 22 C 7.191410 9.445595 4.870806 3.508376 8.264740 23 C 7.127153 9.330679 5.081004 2.595465 8.101525 24 C 6.334610 8.483960 4.247692 3.511229 7.305391 25 C 5.522184 7.695632 2.868428 4.834147 6.626460 26 C 4.020080 4.286165 4.427755 11.329728 4.613334 27 C 4.367166 4.326197 5.198899 11.513022 4.689758 28 C 5.435733 4.868505 6.550222 12.830364 5.513572 29 C 6.128905 5.347152 7.216632 13.909475 6.199152 30 C 5.887661 5.310896 6.686547 13.767507 6.141304 31 C 4.901477 4.801181 5.354355 12.542144 5.398356 32 H 2.098379 2.150394 6.350471 9.574562 1.080539 33 H 3.232475 2.146913 6.115705 12.202390 3.146021 34 H 3.212641 4.941390 1.960324 8.143957 4.318735 35 H 5.104879 6.114243 3.317387 10.935157 6.144797 36 H 6.909150 8.944457 3.347114 7.715661 8.216968 37 H 6.837638 9.056065 4.064113 5.635127 8.049695 38 H 8.006608 10.246837 5.828342 3.487888 9.050162 39 H 6.605184 8.632567 4.888549 3.493140 7.450426 40 H 5.141927 7.194409 2.523614 5.648772 6.215454 41 H 4.151520 4.379163 4.951117 10.715888 4.479030 42 H 7.066639 6.056303 8.291731 14.913550 7.010243 43 H 6.685226 5.999160 7.442734 14.673227 6.918229 44 H 3.256682 3.977611 4.043274 10.887892 4.123889 45 H 2.505017 4.191717 2.731822 9.124703 3.742348 46 H 5.631643 6.881584 3.003820 9.653048 6.619969 47 H 6.647477 7.870037 3.484808 10.568191 7.721671 48 H 6.080340 6.861171 4.186358 11.334215 6.941871 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336618 1.553671 0.000000 14 C 4.762016 2.550964 1.564250 0.000000 15 C 5.833503 3.921582 2.559084 1.535410 0.000000 16 C 5.437223 2.966190 2.521812 1.506226 2.487759 17 C 7.211971 4.770227 4.811727 3.916947 4.686613 18 C 6.651787 4.352383 4.260637 3.669834 4.361317 19 C 10.305079 8.899068 8.902484 8.914162 9.277634 20 C 7.349463 5.317519 5.267856 4.932935 5.495874 21 C 8.317098 6.335228 6.496787 6.138649 6.788378 22 C 9.185875 7.409316 7.560835 7.335598 7.902875 23 C 9.189332 7.607928 7.598928 7.531710 7.942840 24 C 8.321046 6.784875 6.581402 6.591856 6.877746 25 C 7.358370 5.597844 5.332395 5.232009 5.567023 26 C 3.216628 2.511578 1.526219 2.538023 3.006106 27 C 3.580931 3.564151 2.532109 3.629928 3.685463 28 C 4.220038 4.699077 3.806070 4.780683 4.691492 29 C 4.542603 5.060204 4.349727 5.134366 5.134200 30 C 4.255370 4.381188 3.848758 4.428265 4.667719 31 C 3.599634 3.107414 2.563106 3.124960 3.631338 32 H 3.129123 4.455195 5.201343 6.626713 7.605984 33 H 1.080602 2.859972 3.521803 4.816888 5.830545 34 H 4.312246 2.637336 1.925014 2.510556 3.102119 35 H 4.890809 2.755435 2.167087 1.092521 2.155599 36 H 8.137375 5.728431 5.870728 4.953823 5.686774 37 H 8.555237 6.479478 6.781960 6.302908 7.068890 38 H 10.013898 8.261045 8.516910 8.265690 8.884573 39 H 8.573960 7.250940 6.928450 7.068244 7.214776 40 H 6.824429 5.132176 4.629149 4.609156 4.786276 41 H 3.866229 3.800725 2.722469 3.871716 3.835252 42 H 5.366259 6.104459 5.432531 6.186614 6.103296 43 H 4.921793 5.064278 4.697788 5.102226 5.381305 44 H 2.748707 1.090823 2.189080 2.815720 4.233327 45 H 3.312151 1.090551 2.180854 2.756619 4.192753 46 H 5.999103 4.214097 2.776110 2.167617 1.091814 47 H 6.795980 4.718350 3.511371 2.173254 1.092585 48 H 5.799659 4.243666 2.823007 2.173454 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614954 5.704189 0.000000 20 C 3.596192 2.537574 1.474788 4.229501 0.000000 21 C 4.717047 3.035906 2.503715 3.720472 1.399704 22 C 5.972914 4.412314 3.775664 2.453976 2.420679 23 C 6.317338 5.203707 4.268156 1.436047 2.793456 24 C 5.537443 4.938051 3.764285 2.455228 2.420246 25 C 4.154596 3.755567 2.486372 3.722112 1.399242 26 C 3.866639 6.242942 5.753669 10.278325 6.758715 27 C 4.884785 7.246045 6.565726 10.526844 7.380033 28 C 6.140780 8.539156 7.919683 11.864961 8.761942 29 C 6.585653 8.989626 8.556585 12.904587 9.549830 30 C 5.872368 8.207771 7.956104 12.711688 9.085130 31 C 4.525018 6.841382 6.597620 11.465421 7.750612 32 H 6.780020 7.966904 7.062518 8.828857 7.132737 33 H 5.700991 7.616119 7.188858 11.217002 8.037697 34 H 2.481459 4.224673 3.204916 7.087583 3.796192 35 H 2.119683 4.264087 4.328120 9.794121 5.699112 36 H 3.490837 1.079674 2.207517 6.609679 2.938113 37 H 4.822423 2.754803 2.728489 4.585926 2.160050 38 H 6.860750 5.079423 4.649799 2.673080 3.404079 39 H 6.179342 5.874714 4.633345 2.675293 3.403526 40 H 3.775073 4.020380 2.684436 4.596281 2.149502 41 H 4.907960 7.152623 6.297677 9.772801 6.925306 42 H 7.651340 10.057708 9.634831 13.924523 10.622260 43 H 6.514107 8.762523 8.651967 13.599460 9.855861 44 H 3.363619 5.099507 4.956007 9.799468 6.064735 45 H 2.570058 3.919321 3.501430 8.039245 4.420380 46 H 2.772230 4.812525 4.207005 8.592384 5.106195 47 H 2.698705 4.503844 4.416069 9.461407 5.608336 48 H 3.440161 5.718015 5.414209 10.252390 6.540133 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412894 2.787970 2.408521 1.386191 0.000000 26 C 8.012324 9.052143 9.014308 7.922917 6.718109 27 C 8.692141 9.598376 9.362275 8.158987 7.080233 28 C 10.075371 10.982264 10.724385 9.501477 8.446395 29 C 10.825149 11.831696 11.701226 10.534176 9.397785 30 C 10.295015 11.401543 11.433196 10.360106 9.134933 31 C 8.937173 10.067621 10.158345 9.135130 7.878160 32 H 7.880187 8.311854 8.044830 7.305103 6.819222 33 H 9.037150 9.991905 10.049968 9.160483 8.115447 34 H 5.110732 5.994685 5.835172 4.726557 3.549358 35 H 6.792852 8.061731 8.388438 7.536649 6.163743 36 H 2.942330 4.260800 5.270698 5.277384 4.277883 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393800 3.871539 3.392017 2.143659 1.083586 41 H 8.256298 9.047656 8.679508 7.423638 6.446580 42 H 11.903502 12.899097 12.741050 11.554592 10.439811 43 H 11.018201 12.176884 12.292358 11.266016 10.008216 44 H 7.000160 8.154200 8.478699 7.726739 6.501429 45 H 5.336885 6.428482 6.730359 6.030507 4.854737 46 H 6.465619 7.451444 7.321040 6.159145 4.928332 47 H 6.815420 7.970570 8.111171 7.135697 5.820627 48 H 7.845771 8.947522 8.940212 7.825697 6.543634 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823992 2.428310 1.385236 0.000000 30 C 2.442498 2.786107 2.381922 1.390372 0.000000 31 C 1.394708 2.379141 2.721586 2.393541 1.384112 32 H 5.588998 5.528973 6.322454 7.096289 7.144187 33 H 3.023790 3.480592 3.855678 3.864040 3.446803 34 H 3.197691 3.607134 4.991970 5.875994 5.636102 35 H 2.754825 4.036850 4.995667 5.051047 4.095088 36 H 7.296108 8.320883 9.608741 10.028332 9.201691 37 H 8.305318 9.125407 10.493557 11.128385 10.474054 38 H 10.022496 10.613273 11.997760 12.816794 12.340961 39 H 8.154225 8.206723 9.497212 10.623143 10.590173 40 H 5.914897 6.162761 7.507598 8.508295 8.336437 41 H 2.145052 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742121 3.978632 4.912109 4.969493 4.043579 45 H 3.460852 4.470146 5.690297 6.118080 5.425898 46 H 3.332957 3.680897 4.777372 5.484311 5.256250 47 H 4.013238 4.746110 5.673317 5.998700 5.435537 48 H 2.670715 3.206766 3.962156 4.280340 3.887618 31 32 33 34 35 31 C 0.000000 32 H 6.439405 0.000000 33 H 2.994060 4.160184 0.000000 34 H 4.436748 4.953764 4.880477 0.000000 35 H 2.819294 7.125995 4.743085 3.509936 0.000000 36 H 7.838018 8.775782 8.548840 5.263592 5.209434 37 H 9.094867 8.332750 9.212062 5.639291 6.803577 38 H 10.992850 9.053347 10.825964 7.014366 8.929202 39 H 9.440655 7.360893 9.436441 5.011179 8.075678 40 H 7.137024 6.476248 7.538011 2.776198 5.624049 41 H 3.366584 5.174924 4.046666 3.163919 4.519902 42 H 3.386850 7.860399 4.626204 6.928847 6.059042 43 H 2.134959 7.939609 3.984818 6.557967 4.567218 44 H 2.809863 5.157840 2.720578 3.624605 2.575054 45 H 4.109250 4.588642 3.807010 2.528588 3.066303 46 H 4.263247 7.366494 6.151073 2.671094 3.060888 47 H 4.439919 8.572580 6.761845 3.919018 2.516864 48 H 3.085708 7.837842 5.633237 3.762637 2.474321 36 37 38 39 40 36 H 0.000000 37 H 2.338259 0.000000 38 H 4.727923 2.459890 0.000000 39 H 6.287897 4.955361 4.299529 0.000000 40 H 4.742983 4.295670 4.955472 2.474565 0.000000 41 H 8.228333 8.801318 10.084828 7.368829 5.484602 42 H 11.092433 12.211525 13.888538 11.603229 9.530771 43 H 9.706883 11.113073 13.084260 11.548858 9.251639 44 H 5.990043 6.998992 8.950071 8.253358 6.082932 45 H 4.825413 5.436190 7.239992 6.608355 4.563930 46 H 5.823891 6.904148 8.479699 6.379549 4.038258 47 H 5.396296 7.008750 8.906556 7.545452 5.146873 48 H 6.716038 8.127200 9.938999 8.087329 5.699854 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460329 5.965949 4.524022 0.000000 45 H 4.538976 7.172950 6.080324 1.773375 0.000000 46 H 3.519510 6.445625 6.091323 4.761697 4.401849 47 H 4.914011 6.919822 6.017094 4.919073 4.847800 48 H 3.562758 5.182927 4.587404 4.429212 4.751763 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729502 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5815787831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5391279780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000009 0.000000 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3604 3438. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3102 757. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000257 0.000000042 -0.000000165 2 9 0.000000112 0.000000966 0.000000826 3 9 -0.000000717 0.000000936 0.000000283 4 8 -0.000000431 0.000000392 -0.000000390 5 7 0.000000321 0.000000011 0.000000681 6 7 0.000000112 -0.000000646 -0.000000563 7 7 0.000000172 -0.000000307 0.000000685 8 7 0.000000357 0.000000100 -0.000000374 9 7 -0.000000256 -0.000001983 -0.000001242 10 6 0.000000966 -0.000000136 0.000000829 11 6 0.000001041 0.000000311 0.000000469 12 6 0.000000546 0.000000522 0.000000858 13 6 0.000000320 -0.000000135 -0.000000128 14 6 -0.000000753 0.000000324 0.000000024 15 6 -0.000000187 0.000000486 -0.000000456 16 6 -0.000000303 0.000001080 -0.000000223 17 6 -0.000000109 0.000000050 0.000000331 18 6 -0.000000319 -0.000000269 -0.000000290 19 6 -0.000000324 -0.000001739 -0.000001239 20 6 0.000000139 -0.000000944 -0.000000568 21 6 0.000000188 -0.000000802 -0.000000014 22 6 0.000000069 -0.000001414 -0.000000611 23 6 -0.000000102 -0.000001356 -0.000000890 24 6 -0.000000010 -0.000001237 -0.000000593 25 6 -0.000000427 -0.000000874 -0.000000544 26 6 0.000000074 0.000000975 0.000000205 27 6 -0.000000868 0.000000872 0.000000750 28 6 0.000000623 0.000000728 -0.000000332 29 6 -0.000000340 0.000001016 0.000000759 30 6 -0.000000171 0.000001289 0.000000711 31 6 0.000000702 0.000000686 0.000000656 32 1 0.000000647 -0.000000818 0.000000481 33 1 0.000000415 0.000000211 0.000001004 34 1 0.000000243 -0.000000459 0.000000181 35 1 -0.000000047 0.000000655 0.000000415 36 1 -0.000000053 -0.000000304 -0.000000161 37 1 0.000000051 -0.000000810 -0.000000300 38 1 0.000000102 -0.000001503 -0.000000724 39 1 -0.000000444 -0.000001188 -0.000001054 40 1 -0.000000287 -0.000000539 -0.000000865 41 1 -0.000000231 0.000000392 -0.000000097 42 1 -0.000000069 0.000001425 0.000000387 43 1 0.000000094 0.000001505 0.000000747 44 1 0.000000681 0.000000359 0.000000556 45 1 -0.000000041 -0.000000342 0.000000434 46 1 -0.000000659 0.000000603 -0.000000422 47 1 -0.000000579 0.000000858 -0.000000117 48 1 -0.000000506 0.000001013 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000843 RMS 0.000000174 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= 1.16D-10 DEPred=-1.03D-11 R=-1.12D+01 Trust test=-1.12D+01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00119 0.00326 0.00424 0.00636 Eigenvalues --- 0.00731 0.00816 0.01066 0.01419 0.01647 Eigenvalues --- 0.01806 0.01854 0.01980 0.02018 0.02059 Eigenvalues --- 0.02084 0.02137 0.02151 0.02167 0.02183 Eigenvalues --- 0.02206 0.02211 0.02225 0.02245 0.02270 Eigenvalues --- 0.02280 0.02314 0.02341 0.02452 0.02583 Eigenvalues --- 0.02815 0.02966 0.03290 0.03895 0.04355 Eigenvalues --- 0.05177 0.05263 0.05436 0.05607 0.05636 Eigenvalues --- 0.05795 0.06060 0.06276 0.07009 0.07681 Eigenvalues --- 0.08233 0.08647 0.08977 0.09270 0.12241 Eigenvalues --- 0.13266 0.13808 0.14565 0.14818 0.15081 Eigenvalues --- 0.15654 0.15801 0.15933 0.15964 0.15993 Eigenvalues --- 0.16005 0.16013 0.16034 0.16842 0.17133 Eigenvalues --- 0.17834 0.18877 0.20301 0.20743 0.21247 Eigenvalues --- 0.21863 0.21983 0.22600 0.22825 0.23431 Eigenvalues --- 0.23883 0.24046 0.24282 0.24643 0.24944 Eigenvalues --- 0.25189 0.25771 0.26043 0.26333 0.26703 Eigenvalues --- 0.28040 0.28923 0.30074 0.30752 0.31418 Eigenvalues --- 0.32752 0.33174 0.33510 0.33910 0.34491 Eigenvalues --- 0.34583 0.34611 0.34748 0.34990 0.35364 Eigenvalues --- 0.35494 0.35505 0.35575 0.35620 0.35636 Eigenvalues --- 0.35680 0.35971 0.36150 0.36186 0.37587 Eigenvalues --- 0.38092 0.38849 0.39888 0.42308 0.42853 Eigenvalues --- 0.43473 0.44014 0.45199 0.45758 0.45991 Eigenvalues --- 0.46673 0.46862 0.47137 0.47975 0.48212 Eigenvalues --- 0.48243 0.49688 0.50673 0.50782 0.52179 Eigenvalues --- 0.52656 0.53467 0.54791 0.55007 0.59299 Eigenvalues --- 0.64332 0.66334 1.26015 Eigenvalue 1 is 1.92D-06 Eigenvector: D55 D52 D50 D54 D56 1 0.26087 0.25067 0.23602 0.23461 0.22080 D48 D58 D61 D57 D53 1 0.22079 0.20792 0.19101 0.18166 0.18161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-1.70098212D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14548 -0.21815 0.02987 0.89505 0.14775 Iteration 1 RMS(Cart)= 0.00010927 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 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 -0.00001 -0.00001 2.53650 R5 2.64963 0.00000 0.00000 -0.00001 -0.00001 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 -0.00001 -0.00001 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00001 0.00001 2.73143 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49398 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56900 R12 2.49326 0.00000 0.00000 -0.00001 -0.00001 2.49325 R13 2.46042 0.00000 0.00000 -0.00001 -0.00001 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 -0.00001 -0.00001 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00001 0.00001 2.04205 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00001 0.00001 2.06137 R20 2.06084 0.00000 0.00000 0.00000 0.00001 2.06085 R21 2.95600 0.00000 0.00000 -0.00002 -0.00002 2.95599 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 -0.00001 -0.00002 2.84634 R25 2.06457 0.00000 0.00000 0.00001 0.00001 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00001 0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71373 0.00000 0.00000 0.00000 0.00001 2.71374 R33 2.64506 0.00000 0.00000 -0.00001 0.00000 2.64505 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 -0.00001 -0.00001 2.61834 R36 2.04967 0.00000 0.00000 0.00001 0.00001 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00001 0.00001 2.04840 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 -0.00001 -0.00001 2.61951 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00001 0.00001 2.63339 R44 2.63562 0.00000 0.00000 0.00001 0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61560 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 -0.00001 -0.00001 1.86623 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00002 0.00002 2.10775 A5 2.26041 0.00000 0.00000 -0.00002 -0.00002 2.26039 A6 1.78667 0.00000 0.00000 -0.00001 -0.00001 1.78666 A7 1.78515 0.00000 0.00000 -0.00001 0.00000 1.78514 A8 1.95873 0.00000 0.00000 -0.00001 -0.00001 1.95872 A9 2.01091 0.00000 0.00000 0.00001 0.00001 2.01092 A10 2.12208 0.00000 0.00000 -0.00001 -0.00001 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14410 0.00000 0.00000 -0.00001 -0.00001 2.14408 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95481 0.00000 0.00000 0.00001 0.00001 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85635 0.00000 0.00000 0.00002 0.00003 1.85638 A18 1.92898 0.00000 0.00000 -0.00002 -0.00002 1.92896 A19 1.91795 0.00000 0.00000 0.00000 -0.00001 1.91795 A20 1.89844 0.00000 0.00000 -0.00001 -0.00001 1.89844 A21 1.91615 0.00000 0.00000 0.00001 0.00001 1.91616 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A23 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86725 A24 1.91641 0.00000 0.00000 -0.00002 -0.00002 1.91639 A25 1.90705 0.00000 0.00000 -0.00002 -0.00002 1.90703 A26 1.92706 0.00000 0.00000 0.00004 0.00004 1.92710 A27 1.94248 0.00000 0.00000 0.00001 0.00001 1.94248 A28 1.92716 0.00000 0.00000 -0.00003 -0.00003 1.92713 A29 1.88483 0.00000 0.00000 0.00002 0.00002 1.88485 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00002 0.00002 1.90345 A32 1.88934 0.00000 0.00000 -0.00001 -0.00001 1.88932 A33 1.92059 0.00000 0.00000 -0.00003 -0.00003 1.92057 A34 1.92757 0.00000 0.00000 0.00001 0.00001 1.92758 A35 1.92814 0.00000 0.00000 0.00002 0.00002 1.92816 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00001 0.00001 1.98443 A40 2.14244 0.00000 0.00000 -0.00003 -0.00003 2.14241 A41 2.15625 0.00000 0.00000 0.00002 0.00002 2.15627 A42 1.92611 0.00000 0.00000 -0.00001 -0.00001 1.92610 A43 2.11165 0.00000 0.00000 0.00001 0.00001 2.11166 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00001 0.00001 1.99301 A46 2.08165 0.00000 0.00000 0.00001 0.00001 2.08166 A47 2.20847 0.00000 0.00000 -0.00002 -0.00002 2.20845 A48 2.11413 0.00000 0.00000 -0.00002 -0.00002 2.11410 A49 2.09037 0.00000 0.00000 0.00001 0.00001 2.09038 A50 2.07869 0.00000 0.00000 0.00001 0.00001 2.07870 A51 2.10674 0.00000 0.00000 -0.00001 -0.00001 2.10673 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09898 A53 2.07730 0.00000 0.00000 0.00001 0.00001 2.07731 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08901 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10086 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 -0.00001 -0.00001 2.09472 A59 2.09618 0.00000 0.00000 0.00001 0.00001 2.09619 A60 2.08977 0.00000 0.00000 -0.00001 -0.00001 2.08976 A61 2.09319 0.00000 0.00000 0.00001 0.00001 2.09320 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 -0.00001 -0.00001 2.10591 A64 2.08381 0.00000 0.00000 0.00001 0.00001 2.08383 A65 2.09345 0.00000 0.00000 -0.00001 -0.00001 2.09344 A66 2.09806 0.00000 0.00000 -0.00001 -0.00001 2.09805 A67 2.14013 0.00000 0.00000 0.00001 0.00001 2.14014 A68 2.04448 0.00000 0.00000 -0.00001 -0.00001 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00001 0.00001 2.07082 A73 2.07573 0.00000 0.00000 -0.00001 -0.00001 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00001 0.00001 2.08474 A82 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05100 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14024 A85 3.14358 0.00000 0.00000 0.00001 0.00001 3.14359 D1 -0.00050 0.00000 0.00000 0.00001 0.00001 -0.00050 D2 3.12894 0.00000 0.00000 -0.00004 -0.00004 3.12890 D3 0.00835 0.00000 0.00000 -0.00003 -0.00003 0.00832 D4 -3.11073 0.00000 0.00000 0.00000 0.00000 -3.11073 D5 1.21920 0.00000 0.00000 -0.00002 -0.00001 1.21919 D6 -0.89757 0.00000 0.00000 0.00000 0.00000 -0.89757 D7 -2.99646 0.00000 0.00000 -0.00004 -0.00004 -2.99650 D8 0.00641 0.00000 0.00000 -0.00001 -0.00001 0.00639 D9 3.08281 0.00000 0.00001 0.00001 0.00002 3.08283 D10 -0.00808 0.00000 0.00000 0.00002 0.00002 -0.00806 D11 3.13787 0.00000 0.00000 -0.00004 -0.00004 3.13783 D12 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0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13877 0.00000 0.00000 -0.00002 -0.00001 3.13876 D87 -3.11428 0.00000 0.00000 0.00003 0.00003 -3.11425 D88 0.01722 0.00000 0.00000 -0.00001 -0.00001 0.01721 D89 3.13985 0.00000 0.00000 -0.00009 -0.00009 3.13976 D90 0.00181 0.00000 0.00000 -0.00002 -0.00002 0.00179 D91 0.00830 0.00000 0.00000 -0.00005 -0.00005 0.00825 D92 -3.12973 0.00000 0.00000 0.00001 0.00001 -3.12972 D93 3.13979 0.00000 0.00000 0.00007 0.00007 3.13986 D94 0.00055 0.00000 0.00000 0.00007 0.00007 0.00062 D95 -0.00536 0.00000 0.00000 0.00001 0.00001 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13859 D97 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00011 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00001 0.00001 3.13912 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00003 0.00002 -3.10713 D102 0.02516 0.00000 0.00000 0.00001 0.00001 0.02517 D103 0.00085 0.00000 0.00000 -0.00001 -0.00001 0.00084 D104 3.13316 0.00000 0.00000 -0.00003 -0.00003 3.13314 D105 -0.02554 0.00000 0.00000 0.00004 0.00004 -0.02550 D106 3.10528 0.00000 0.00000 -0.00001 -0.00001 3.10527 D107 -3.13267 0.00000 0.00000 0.00007 0.00007 -3.13260 D108 -0.00185 0.00000 0.00000 0.00002 0.00003 -0.00182 D109 3.14048 0.00000 0.00000 -0.00002 -0.00002 3.14046 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 -0.00001 -0.00001 0.00824 D112 -3.13151 0.00000 0.00000 0.00001 0.00001 -3.13149 D113 -3.14111 0.00000 0.00000 0.00002 0.00002 -3.14109 D114 -0.00087 0.00000 0.00000 0.00003 0.00003 -0.00084 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00002 0.00002 3.13889 D117 0.00039 0.00000 0.00000 0.00001 0.00001 0.00040 D118 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 -0.00001 -0.00001 0.00108 D121 3.13226 0.00000 0.00000 -0.00007 -0.00007 3.13219 D122 0.00124 0.00000 0.00000 -0.00003 -0.00003 0.00121 D123 -0.00867 0.00000 0.00000 -0.00007 -0.00007 -0.00874 D124 -3.13969 0.00000 0.00000 -0.00002 -0.00002 -3.13971 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000508 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-8.081314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989242 7.925617 6.668425 2 9 0 -2.028301 10.802194 2.836985 3 9 0 2.391341 9.503702 -0.018205 4 8 0 1.075279 8.397841 4.446965 5 7 0 1.119861 11.156115 5.091805 6 7 0 2.129442 10.893478 5.951723 7 7 0 2.733786 12.507390 4.485873 8 7 0 -0.506198 7.357921 6.483826 9 7 0 3.781107 4.284487 11.992010 10 6 0 3.068674 11.728306 5.548414 11 6 0 1.501752 12.113238 4.226113 12 6 0 -0.106960 10.393164 5.136753 13 6 0 -0.065924 9.168154 4.181992 14 6 0 -1.361380 8.310601 4.364318 15 6 0 -1.360376 7.093025 3.428905 16 6 0 -1.492459 7.854096 5.793693 17 6 0 -2.205928 7.239991 8.036224 18 6 0 -0.887080 7.011716 7.763661 19 6 0 2.993997 4.749266 11.278788 20 6 0 0.112653 6.436677 8.682823 21 6 0 -0.104802 6.412646 10.065321 22 6 0 0.834300 5.857777 10.919724 23 6 0 2.016929 5.323298 10.396709 24 6 0 2.249874 5.351519 9.017884 25 6 0 1.301804 5.905178 8.171638 26 6 0 0.050672 9.656683 2.740775 27 6 0 1.176565 9.341537 1.982505 28 6 0 1.295452 9.822128 0.688401 29 6 0 0.327099 10.619192 0.100294 30 6 0 -0.801720 10.940462 0.845736 31 6 0 -0.918503 10.458174 2.137839 32 1 0 4.028354 11.781820 6.042089 33 1 0 0.857909 12.485026 3.441927 34 1 0 0.938868 7.978535 5.313736 35 1 0 -2.220515 8.942309 4.126745 36 1 0 -2.753822 7.027120 8.941871 37 1 0 -1.005991 6.846889 10.484541 38 1 0 0.661490 5.844422 11.989741 39 1 0 3.168297 4.939172 8.615949 40 1 0 1.476594 5.924450 7.102414 41 1 0 1.956842 8.728940 2.413567 42 1 0 0.456304 10.978325 -0.913406 43 1 0 -1.591099 11.560282 0.437532 44 1 0 -0.943966 11.045981 4.885441 45 1 0 -0.221744 10.056425 6.167645 46 1 0 -0.473744 6.482352 3.610607 47 1 0 -2.250367 6.481946 3.596983 48 1 0 -1.354487 7.413438 2.384662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886515 0.000000 3 F 8.726514 5.419542 0.000000 4 O 4.655985 4.243248 4.784631 0.000000 5 N 5.459539 3.888495 5.518998 2.833000 0.000000 6 N 5.960099 5.195840 6.135154 3.098994 1.351921 7 N 7.649132 5.320150 5.424586 4.431767 2.190400 8 N 2.553794 5.242067 7.434818 2.780522 4.359825 9 N 9.350722 12.650858 13.168786 9.009378 10.095263 10 C 7.239697 5.847109 6.032818 4.034702 2.081770 11 C 6.608333 4.013699 5.061155 3.746309 1.345863 12 C 4.091742 3.024531 5.797089 2.419671 1.445408 13 C 4.033860 2.886183 4.877746 1.402119 2.487134 14 C 2.847289 2.997594 5.891767 2.439620 3.844834 15 C 3.720336 3.815027 5.636427 2.944725 5.042372 16 C 1.735116 4.209576 7.182149 2.950019 4.268512 17 C 1.718877 6.304993 9.546366 4.998971 5.921698 18 C 2.540441 6.319988 8.804287 4.095444 5.323783 19 C 8.194132 11.538000 12.271508 7.979184 9.101586 20 C 3.987041 7.603634 9.502998 4.766058 6.015229 21 C 4.706164 8.672763 10.838028 6.074497 6.981129 22 C 6.080212 9.898101 11.634236 6.957485 7.881533 23 C 6.762685 10.175049 11.228820 6.763059 7.935269 24 C 6.292398 9.285266 9.945428 5.617210 7.098195 25 C 4.975429 7.970501 9.011659 4.487524 6.090223 26 C 5.259667 2.375622 3.621341 2.354907 2.986437 27 C 6.427800 3.624199 2.346235 2.640906 3.600508 28 C 7.597108 4.077288 1.342259 4.025404 4.604381 29 C 7.835419 3.615367 2.349352 4.938392 5.082513 30 C 6.912181 2.342796 3.606427 4.791336 4.665628 31 C 5.588202 1.356026 4.063818 3.681332 3.656223 32 H 8.031765 6.922097 6.678084 4.766172 3.123120 33 H 6.782261 3.395304 4.817907 4.214551 2.134648 34 H 4.155481 4.786589 5.732836 0.972480 3.190459 35 H 2.843368 2.271475 6.226154 3.355777 4.121940 36 H 2.455866 7.214375 10.624930 6.061771 6.846680 37 H 4.433924 8.670332 11.353774 6.571868 7.222899 38 H 6.780533 10.751159 12.671759 7.973998 8.718125 39 H 7.115265 9.735301 9.797306 5.807198 7.434115 40 H 4.912912 7.366856 8.021909 3.651044 5.616060 41 H 6.573650 4.512098 2.588931 2.240867 3.710077 42 H 8.869891 4.502190 2.592348 5.981271 6.044376 43 H 7.347762 2.554059 4.505225 5.760743 5.401381 44 H 4.135076 2.330534 6.127695 3.358907 2.077040 45 H 3.528479 3.861750 6.737838 2.719175 2.041238 46 H 4.214379 4.655768 5.523182 2.601550 5.155345 47 H 3.473309 4.392204 6.614080 3.931035 5.953217 48 H 4.613607 3.484578 4.916727 3.335551 5.240101 6 7 8 9 10 6 N 0.000000 7 N 2.262446 0.000000 8 N 4.441835 6.403620 0.000000 9 N 9.104495 11.182804 7.626733 0.000000 10 C 1.319755 1.359454 5.723196 9.871066 0.000000 11 C 2.204436 1.319371 5.634019 11.260282 2.086120 12 C 2.432280 3.600477 3.344652 9.971336 3.469398 13 C 3.305802 4.368205 2.961288 9.982296 4.271674 14 C 4.623522 5.864998 2.476136 10.041735 5.719106 15 C 5.743421 6.869840 3.183133 10.375428 6.752380 16 C 4.730855 6.420645 1.301992 8.886604 5.989458 17 C 6.040576 8.046817 2.304980 7.760659 7.359049 18 C 5.239332 7.352346 1.379458 6.863576 6.542288 19 C 8.177800 10.315033 6.484451 1.159417 9.030491 20 C 5.602627 7.831877 2.463180 5.388895 6.823777 21 C 6.480076 8.736917 3.725824 4.831302 7.663527 22 C 7.191433 9.445625 4.870786 3.508377 8.264775 23 C 7.127234 9.330758 5.080995 2.595465 8.101621 24 C 6.334758 8.484091 4.247709 3.511218 7.305551 25 C 5.522332 7.695755 2.868456 4.834131 6.626610 26 C 4.020091 4.286140 4.427736 11.329695 4.613328 27 C 4.367057 4.326016 5.198876 11.512931 4.689611 28 C 5.435613 4.868288 6.550207 12.830258 5.513398 29 C 6.128857 5.347030 7.216630 13.909405 6.199062 30 C 5.887701 5.310900 6.686553 13.767488 6.141321 31 C 4.901548 4.801226 5.354360 12.542146 5.398411 32 H 2.098376 2.150388 6.350447 9.574586 1.080539 33 H 3.232476 2.146914 6.115648 12.202371 3.146013 34 H 3.212692 4.941419 1.960226 8.143933 4.318789 35 H 5.104873 6.114235 3.317379 10.935134 6.144790 36 H 6.909123 8.944447 3.347123 7.715612 8.216944 37 H 6.837563 9.056005 4.064070 5.635128 8.049626 38 H 8.006592 10.246833 5.828317 3.487895 9.050156 39 H 6.605383 8.632743 4.888579 3.493127 7.450641 40 H 5.142134 7.194576 2.523679 5.648752 6.215657 41 H 4.151332 4.378901 4.951087 10.715767 4.478798 42 H 7.066582 6.056168 8.291730 14.913468 7.010140 43 H 6.685309 5.999226 7.442750 14.673232 6.918297 44 H 3.256693 3.977591 4.043298 10.887948 4.123879 45 H 2.505066 4.191747 2.731814 9.124764 3.742390 46 H 5.631646 6.881527 3.003842 9.653097 6.619959 47 H 6.647492 7.870063 3.484727 10.568064 7.721695 48 H 6.080491 6.861298 4.186386 11.334275 6.942029 11 12 13 14 15 11 C 0.000000 12 C 2.525049 0.000000 13 C 3.336626 1.553673 0.000000 14 C 4.762003 2.550940 1.564240 0.000000 15 C 5.833511 3.921570 2.559084 1.535412 0.000000 16 C 5.437177 2.966150 2.521771 1.506218 2.487750 17 C 7.211960 4.770231 4.811708 3.916933 4.686571 18 C 6.651788 4.352404 4.260619 3.669822 4.361277 19 C 10.305101 8.899107 8.902483 8.914163 9.277631 20 C 7.349504 5.317578 5.267860 4.932936 5.495841 21 C 8.317097 6.335243 6.496760 6.138620 6.788329 22 C 9.185897 7.409349 7.560822 7.335578 7.902836 23 C 9.189393 7.607994 7.598941 7.531712 7.942822 24 C 8.321154 6.784986 6.581450 6.591889 6.877750 25 C 7.358475 5.597960 5.332445 5.232045 5.567019 26 C 3.216601 2.511565 1.526225 2.538055 3.006148 27 C 3.580761 3.564075 2.532111 3.630018 3.685641 28 C 4.219852 4.699008 3.806075 4.780779 4.691673 29 C 4.542506 5.060179 4.349739 5.134438 5.134304 30 C 4.255389 4.381216 3.848775 4.428296 4.667722 31 C 3.599689 3.107461 2.563124 3.124967 3.631299 32 H 3.129109 4.455201 5.201377 6.626727 7.606047 33 H 1.080605 2.859947 3.521761 4.816833 5.830492 34 H 4.312253 2.637330 1.925006 2.510539 3.102135 35 H 4.890801 2.755397 2.167099 1.092524 2.155614 36 H 8.137375 5.728443 5.870713 4.953808 5.686725 37 H 8.555181 6.479441 6.781896 6.302847 7.068817 38 H 10.013891 8.261054 8.516882 8.265659 8.884530 39 H 8.574104 7.251079 6.928525 7.068301 7.214804 40 H 6.824576 5.132336 4.629238 4.609228 4.786297 41 H 3.865993 3.800612 2.722465 3.871825 3.835500 42 H 5.366157 6.104433 5.432543 6.186687 6.103405 43 H 4.921873 5.064337 4.697809 5.102239 5.381257 44 H 2.748688 1.090828 2.189070 2.815690 4.233291 45 H 3.312169 1.090553 2.180854 2.756567 4.192723 46 H 5.999025 4.214036 2.776028 2.167596 1.091812 47 H 6.796002 4.718338 3.511373 2.173264 1.092590 48 H 5.799755 4.243712 2.823087 2.173473 1.092310 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226401 1.365929 0.000000 19 C 7.736570 6.614919 5.704170 0.000000 20 C 3.596183 2.537562 1.474786 4.229483 0.000000 21 C 4.717009 3.035863 2.503694 3.720469 1.399701 22 C 5.972879 4.412264 3.775640 2.453980 2.420666 23 C 6.317317 5.203664 4.268134 1.436049 2.793436 24 C 5.537450 4.938032 3.764281 2.455221 2.420238 25 C 4.154613 3.755562 2.486379 3.722100 1.399243 26 C 3.866637 6.242950 5.753661 10.278306 6.758715 27 C 4.884805 7.246052 6.565703 10.526770 7.379999 28 C 6.140815 8.539181 7.919670 11.864876 8.761912 29 C 6.585692 8.989672 8.556594 12.904537 9.549829 30 C 5.872398 8.207826 7.956130 12.711685 9.085158 31 C 4.525032 6.841426 6.597646 11.465436 7.750648 32 H 6.779977 7.966873 7.062520 8.828914 7.132794 33 H 5.700925 7.616106 7.188845 11.217007 8.037720 34 H 2.481369 4.224586 3.204833 7.087565 3.796144 35 H 2.119668 4.264051 4.328094 9.794104 5.699098 36 H 3.490838 1.079675 2.207520 6.609631 2.938096 37 H 4.822361 2.754747 2.728460 4.585930 2.160051 38 H 6.860707 5.079370 4.649774 2.673090 3.404070 39 H 6.179365 5.874704 4.633348 2.675286 3.403521 40 H 3.775124 4.020400 2.684464 4.596266 2.149513 41 H 4.907981 7.152614 6.297638 9.772698 6.925249 42 H 7.651383 10.057758 9.634841 13.924462 10.622254 43 H 6.514139 8.762594 8.652009 13.599480 9.855908 44 H 3.363613 5.099563 4.956074 9.799543 6.064836 45 H 2.569983 3.919296 3.501456 8.039323 4.420467 46 H 2.772243 4.812543 4.207010 8.592428 5.106205 47 H 2.698658 4.503717 4.415927 9.461271 5.608180 48 H 3.440161 5.717971 5.414192 10.252444 6.540138 21 22 23 24 25 21 C 0.000000 22 C 1.385567 0.000000 23 C 2.407954 1.399223 0.000000 24 C 2.787044 2.424282 1.398648 0.000000 25 C 2.412902 2.787971 2.408512 1.386185 0.000000 26 C 8.012298 9.052125 9.014306 7.922943 6.718139 27 C 8.692078 9.598313 9.362226 8.158970 7.080227 28 C 10.075312 10.982200 10.724330 9.501451 8.446383 29 C 10.825124 11.831668 11.701204 10.534175 9.397796 30 C 10.295026 11.401556 11.433214 10.360141 9.134973 31 C 8.937190 10.067645 10.158378 9.135183 7.878215 32 H 7.880190 8.311894 8.044940 7.305281 6.819383 33 H 9.037143 9.991919 10.050009 9.160557 8.115517 34 H 5.110657 5.994635 5.835161 4.726591 3.549385 35 H 6.792799 8.061687 8.388422 7.536670 6.163770 36 H 2.942282 4.260737 5.270638 5.277347 4.277863 37 H 1.084644 2.134103 3.386309 3.871417 3.400331 38 H 2.147900 1.083964 2.155583 3.405562 3.871899 39 H 3.871045 3.405695 2.155066 1.084012 2.148111 40 H 3.393813 3.871543 3.392009 2.143651 1.083588 41 H 8.256205 9.047562 8.679433 7.423600 6.446556 42 H 11.903475 12.899064 12.741019 11.554582 10.439814 43 H 11.018237 12.176923 12.292398 11.266067 10.008271 44 H 7.000224 8.154278 8.478801 7.726875 6.501571 45 H 5.336917 6.428540 6.730463 6.030664 4.854899 46 H 6.465626 7.451461 7.321068 6.159182 4.928357 47 H 6.815251 7.970401 8.111014 7.135559 5.820485 48 H 7.845752 8.947522 8.940248 7.825763 6.543686 26 27 28 29 30 26 C 0.000000 27 C 1.393530 0.000000 28 C 2.406053 1.385571 0.000000 29 C 2.823999 2.428314 1.385239 0.000000 30 C 2.442505 2.786111 2.381923 1.390371 0.000000 31 C 1.394711 2.379142 2.721585 2.393541 1.384113 32 H 5.588992 5.528825 6.322272 7.096190 7.144199 33 H 3.023701 3.480371 3.855434 3.863884 3.446774 34 H 3.197687 3.607129 4.991965 5.875994 5.636105 35 H 2.754911 4.036991 4.995830 5.051196 4.095194 36 H 7.296121 8.320892 9.608771 10.028387 9.201758 37 H 8.305263 9.125318 10.493476 11.128341 10.474045 38 H 10.022465 10.613194 11.997681 12.816754 12.340967 39 H 8.154273 8.206729 9.497201 10.623154 10.590218 40 H 5.914957 6.162789 7.507615 8.508327 8.336493 41 H 2.145054 1.081629 2.146787 3.402990 3.867633 42 H 3.906957 3.403550 2.146333 1.083171 2.163016 43 H 3.409403 3.869074 3.378801 2.163069 1.083479 44 H 2.742087 3.978544 4.912021 4.969445 4.043586 45 H 3.460844 4.470093 5.690246 6.118062 5.425920 46 H 3.332866 3.680920 4.777389 5.484258 5.256122 47 H 4.013332 4.746332 5.673580 5.998914 5.435651 48 H 2.670850 3.207104 3.962483 4.280529 3.887640 31 32 33 34 35 31 C 0.000000 32 H 6.439457 0.000000 33 H 2.994063 4.160176 0.000000 34 H 4.436751 4.953827 4.880439 0.000000 35 H 2.819366 7.125990 4.743049 3.509916 0.000000 36 H 7.838072 8.775752 8.548844 5.263507 5.209396 37 H 9.094859 8.332680 9.212010 5.639177 6.803486 38 H 10.992864 9.053344 10.825956 7.014301 8.929142 39 H 9.440722 7.361134 9.436542 5.011257 8.075727 40 H 7.137097 6.476462 7.538110 2.776290 5.624117 41 H 3.366583 5.174689 4.046401 3.163915 4.520045 42 H 3.386849 7.860283 4.626052 6.928846 6.059195 43 H 2.134964 7.939672 3.984869 6.557973 4.567301 44 H 2.809890 5.157835 2.720540 3.624599 2.575001 45 H 4.109283 4.588691 3.807006 2.528598 3.066205 46 H 4.263099 7.366502 6.150922 2.671083 3.060882 47 H 4.439972 8.572605 6.761834 3.918959 2.516928 48 H 3.085680 7.838017 5.633250 3.762750 2.474329 36 37 38 39 40 36 H 0.000000 37 H 2.338210 0.000000 38 H 4.727858 2.459891 0.000000 39 H 6.287865 4.955371 4.299539 0.000000 40 H 4.742985 4.295684 4.955478 2.474555 0.000000 41 H 8.228323 8.801199 10.084715 7.368820 5.484623 42 H 11.092494 12.211481 13.888494 11.603227 9.530793 43 H 9.706970 11.113092 13.084294 11.548916 9.251702 44 H 5.990112 6.999009 8.950127 8.253515 6.083104 45 H 4.825395 5.436153 7.240019 6.608544 4.564139 46 H 5.823908 6.904139 8.479717 6.379602 4.038291 47 H 5.396157 7.008573 8.906387 7.545336 5.146755 48 H 6.715979 8.127143 9.938990 8.087429 5.699938 41 42 43 44 45 41 H 0.000000 42 H 4.287202 0.000000 43 H 4.950666 2.521025 0.000000 44 H 4.460215 5.965900 4.524067 0.000000 45 H 4.538893 7.172930 6.080371 1.773378 0.000000 46 H 3.519631 6.445576 6.091162 4.761619 4.401812 47 H 4.914271 6.920051 6.017164 4.919067 4.847733 48 H 3.563184 5.183111 4.587332 4.429197 4.751784 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773576 1.772005 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729504 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5839216782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5414707529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000159 0.000035 -0.000044 Rot= 1.000000 -0.000001 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2418 616. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1367 733. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000165 0.000001786 0.000001379 2 9 -0.000000325 -0.000002333 0.000001692 3 9 0.000002066 -0.000001079 -0.000000853 4 8 0.000000807 0.000001669 -0.000001428 5 7 -0.000009756 0.000000220 -0.000001287 6 7 0.000001838 0.000000747 -0.000002490 7 7 0.000004018 0.000002590 0.000001982 8 7 -0.000001156 -0.000005283 0.000002432 9 7 0.000005234 -0.000004429 0.000003187 10 6 0.000007644 -0.000003519 0.000006128 11 6 -0.000007797 -0.000005192 -0.000005290 12 6 -0.000000345 0.000002914 0.000000328 13 6 0.000003807 0.000007904 -0.000005147 14 6 -0.000002092 0.000001793 -0.000003198 15 6 -0.000001672 0.000000525 -0.000001343 16 6 -0.000009037 -0.000001519 -0.000001268 17 6 0.000000617 -0.000002649 -0.000003122 18 6 0.000001422 0.000001986 0.000004442 19 6 -0.000008854 -0.000001337 -0.000005846 20 6 -0.000001424 0.000002445 -0.000003212 21 6 -0.000002468 -0.000001422 -0.000000645 22 6 0.000003591 -0.000001526 0.000004963 23 6 0.000005852 -0.000000328 0.000001339 24 6 0.000001946 -0.000003552 0.000002122 25 6 -0.000003435 0.000000963 -0.000004197 26 6 -0.000001168 -0.000000490 -0.000002565 27 6 -0.000004591 0.000002455 -0.000000937 28 6 -0.000002547 0.000003860 0.000001243 29 6 -0.000000357 -0.000002042 0.000001454 30 6 0.000000205 0.000000747 0.000001405 31 6 0.000002035 0.000003247 0.000002776 32 1 0.000000688 -0.000000163 0.000001188 33 1 0.000001457 0.000001105 0.000003362 34 1 0.000001689 -0.000002691 0.000002089 35 1 0.000003014 -0.000000100 -0.000001355 36 1 0.000000286 -0.000000415 -0.000001014 37 1 0.000002034 -0.000001974 -0.000001224 38 1 0.000001026 -0.000002106 -0.000002593 39 1 -0.000001331 -0.000000360 0.000000061 40 1 -0.000002161 0.000000339 0.000000268 41 1 0.000000912 -0.000001312 0.000000567 42 1 0.000000600 0.000001666 0.000000345 43 1 0.000000688 0.000001801 0.000001884 44 1 0.000003255 -0.000000608 0.000001811 45 1 0.000002706 0.000002257 -0.000000524 46 1 0.000000294 -0.000001699 -0.000001014 47 1 0.000001387 0.000003132 -0.000000851 48 1 -0.000000441 0.000001978 0.000002957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009756 RMS 0.000002933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008749 RMS 0.000002190 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 22 23 24 25 26 27 28 29 30 21 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= 3.14D-09 DEPred=-8.08D-11 R=-3.89D+01 Trust test=-3.89D+01 RLast= 5.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00134 0.00269 0.00284 0.00445 Eigenvalues --- 0.00789 0.00956 0.00982 0.01368 0.01559 Eigenvalues --- 0.01809 0.01848 0.01943 0.02025 0.02066 Eigenvalues --- 0.02080 0.02141 0.02152 0.02170 0.02196 Eigenvalues --- 0.02210 0.02215 0.02233 0.02245 0.02264 Eigenvalues --- 0.02278 0.02313 0.02336 0.02407 0.02499 Eigenvalues --- 0.02603 0.02910 0.03220 0.04041 0.04628 Eigenvalues --- 0.05056 0.05156 0.05232 0.05489 0.05612 Eigenvalues --- 0.05747 0.05963 0.06099 0.06733 0.07372 Eigenvalues --- 0.07984 0.08121 0.08638 0.09052 0.11855 Eigenvalues --- 0.13450 0.14148 0.14848 0.15075 0.15420 Eigenvalues --- 0.15787 0.15901 0.15955 0.15970 0.15998 Eigenvalues --- 0.16004 0.16028 0.16065 0.16558 0.17588 Eigenvalues --- 0.18712 0.19111 0.20012 0.20623 0.21053 Eigenvalues --- 0.21798 0.21948 0.22631 0.22842 0.23178 Eigenvalues --- 0.23870 0.23910 0.24395 0.24642 0.24804 Eigenvalues --- 0.24990 0.25185 0.26078 0.26590 0.27238 Eigenvalues --- 0.27855 0.28887 0.29237 0.30525 0.31113 Eigenvalues --- 0.32525 0.33315 0.33767 0.34475 0.34577 Eigenvalues --- 0.34629 0.34748 0.34788 0.35064 0.35458 Eigenvalues --- 0.35496 0.35504 0.35569 0.35636 0.35691 Eigenvalues --- 0.35696 0.36069 0.36163 0.36242 0.37500 Eigenvalues --- 0.37980 0.39213 0.40036 0.42385 0.43051 Eigenvalues --- 0.43261 0.43957 0.45345 0.45637 0.46078 Eigenvalues --- 0.46467 0.46966 0.47614 0.47996 0.48165 Eigenvalues --- 0.49538 0.49910 0.50536 0.51000 0.52240 Eigenvalues --- 0.52726 0.53717 0.54349 0.55853 0.59255 Eigenvalues --- 0.64134 0.66030 1.27037 Eigenvalue 1 is 1.86D-06 Eigenvector: D18 D19 D17 D76 D75 1 0.35249 0.34936 0.31640 -0.28676 -0.28433 D74 D15 D73 D16 D14 1 -0.26934 0.26771 -0.26691 0.26458 0.23162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-2.16706760D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00997 0.18205 0.63727 -0.00370 0.17441 Iteration 1 RMS(Cart)= 0.00010935 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 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53650 0.00000 0.00001 0.00000 0.00001 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00001 0.00000 0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73143 -0.00001 -0.00001 0.00000 -0.00001 2.73141 R10 2.49398 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00001 0.00000 0.00001 2.56900 R12 2.49325 0.00001 0.00001 0.00000 0.00001 2.49326 R13 2.46041 0.00001 0.00001 0.00000 0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00001 0.00001 0.00000 0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04205 0.00000 -0.00001 0.00000 -0.00001 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06137 0.00000 -0.00001 0.00000 -0.00001 2.06136 R20 2.06085 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95599 0.00001 0.00002 0.00000 0.00002 2.95600 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84634 0.00001 0.00001 0.00000 0.00001 2.84635 R25 2.06457 0.00000 -0.00001 0.00000 -0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 -0.00001 0.00000 -0.00001 2.06469 R28 2.06417 0.00000 -0.00001 0.00000 -0.00001 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 -0.00001 0.00000 -0.00001 2.71373 R33 2.64505 0.00000 0.00001 0.00000 0.00001 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61834 0.00001 0.00001 0.00000 0.00001 2.61835 R36 2.04968 0.00000 -0.00001 0.00000 -0.00001 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04840 0.00000 -0.00001 0.00000 -0.00001 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61951 0.00001 0.00001 0.00000 0.00001 2.61952 R41 2.04849 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63339 0.00000 -0.00001 0.00000 -0.00001 2.63338 R44 2.63562 -0.00001 -0.00001 0.00000 -0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61560 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 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0.00007 0.00000 0.00007 -0.00867 D124 -3.13971 0.00000 0.00002 0.00000 0.00002 -3.13969 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-3.333666D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989269 7.925551 6.668346 2 9 0 -2.028229 10.802306 2.837144 3 9 0 2.391101 9.503489 -0.018392 4 8 0 1.075349 8.397862 4.446939 5 7 0 1.119885 11.156109 5.091827 6 7 0 2.129492 10.893420 5.951704 7 7 0 2.733812 12.507400 4.485928 8 7 0 -0.506216 7.357884 6.483813 9 7 0 3.781037 4.284446 11.992058 10 6 0 3.068726 11.728259 5.548424 11 6 0 1.501766 12.113261 4.226167 12 6 0 -0.106919 10.393143 5.136782 13 6 0 -0.065873 9.168160 4.181989 14 6 0 -1.361319 8.310564 4.364274 15 6 0 -1.360252 7.093005 3.428842 16 6 0 -1.492468 7.854038 5.793645 17 6 0 -2.205975 7.239944 8.036168 18 6 0 -0.887109 7.011712 7.763655 19 6 0 2.993955 4.749274 11.278832 20 6 0 0.112630 6.436725 8.682846 21 6 0 -0.104843 6.412644 10.065343 22 6 0 0.834273 5.857799 10.919755 23 6 0 2.016932 5.323372 10.396752 24 6 0 2.249897 5.351646 9.017932 25 6 0 1.301819 5.905297 8.171679 26 6 0 0.050678 9.656702 2.740779 27 6 0 1.176478 9.341457 1.982421 28 6 0 1.295303 9.822037 0.688308 29 6 0 0.326974 10.619187 0.100285 30 6 0 -0.801756 10.940557 0.845821 31 6 0 -0.918483 10.458266 2.137925 32 1 0 4.028410 11.781753 6.042092 33 1 0 0.857902 12.485125 3.442038 34 1 0 0.938956 7.978521 5.313698 35 1 0 -2.220444 8.942259 4.126648 36 1 0 -2.753890 7.027075 8.941801 37 1 0 -1.006063 6.846821 10.484557 38 1 0 0.661437 5.844394 11.989764 39 1 0 3.168341 4.939345 8.616003 40 1 0 1.476622 5.924607 7.102460 41 1 0 1.956731 8.728778 2.413417 42 1 0 0.456136 10.978320 -0.913422 43 1 0 -1.591111 11.560454 0.437688 44 1 0 -0.943936 11.045955 4.885521 45 1 0 -0.221650 10.056380 6.167669 46 1 0 -0.473676 6.482269 3.610622 47 1 0 -2.250297 6.481979 3.596796 48 1 0 -1.354226 7.413456 2.384616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886453 0.000000 3 F 8.726439 5.419547 0.000000 4 O 4.656055 4.243228 4.784641 0.000000 5 N 5.459585 3.888367 5.519192 2.832983 0.000000 6 N 5.960163 5.195713 6.135340 3.098927 1.351925 7 N 7.649180 5.320044 5.424926 4.431741 2.190402 8 N 2.553792 5.242019 7.434832 2.780604 4.359856 9 N 9.350754 12.650791 13.168950 9.009426 10.095279 10 C 7.239759 5.846997 6.033093 4.034646 2.081782 11 C 6.608370 4.013583 5.061433 3.746300 1.345860 12 C 4.091778 3.024431 5.797189 2.419667 1.445401 13 C 4.033893 2.886153 4.877742 1.402122 2.487120 14 C 2.847315 2.997611 5.891645 2.439631 3.844845 15 C 3.720379 3.815129 5.636178 2.944711 5.042362 16 C 1.735116 4.209539 7.182100 2.950092 4.268561 17 C 1.718878 6.304907 9.546343 4.999042 5.921725 18 C 2.540448 6.319910 8.804310 4.095517 5.323788 19 C 8.194162 11.537921 12.271645 7.979224 9.101577 20 C 3.987053 7.603539 9.503053 4.766109 6.015195 21 C 4.706207 8.672681 10.838116 6.074570 6.981137 22 C 6.080259 9.898013 11.634338 6.957541 7.881523 23 C 6.762721 10.174955 11.228918 6.763087 7.935221 24 C 6.292409 9.285160 9.945496 5.617204 7.098100 25 C 4.975427 7.970394 9.011703 4.487523 6.090125 26 C 5.259653 2.375616 3.621336 2.354912 2.986445 27 C 6.427763 3.624193 2.346234 2.640918 3.600635 28 C 7.597044 4.077290 1.342263 4.025415 4.604509 29 C 7.835341 3.615371 2.349358 4.938395 5.082567 30 C 6.912111 2.342801 3.606434 4.791333 4.665591 31 C 5.588158 1.356026 4.063822 3.681328 3.656154 32 H 8.031831 6.921986 6.678378 4.766111 3.123132 33 H 6.782294 3.395222 4.818238 4.214597 2.134648 34 H 4.155578 4.786571 5.732838 0.972481 3.190458 35 H 2.843416 2.271462 6.225969 3.355772 4.121954 36 H 2.455862 7.214277 10.624906 6.061841 6.846704 37 H 4.433986 8.670272 11.353878 6.571973 7.222960 38 H 6.780587 10.751077 12.671879 7.974067 8.718144 39 H 7.115262 9.735187 9.797362 5.807156 7.433986 40 H 4.912882 7.366739 8.021920 3.651000 5.615916 41 H 6.573622 4.512091 2.588929 2.240881 3.710273 42 H 8.869804 4.502199 2.592353 5.981275 6.044434 43 H 7.347684 2.554065 4.505233 5.760737 5.401297 44 H 4.135067 2.330430 6.127808 3.358908 2.077030 45 H 3.528573 3.861675 6.737916 2.719155 2.041215 46 H 4.214373 4.655923 5.523085 2.601615 5.155404 47 H 3.473384 4.392221 6.613750 3.931065 5.953212 48 H 4.613670 3.484733 4.916315 3.335425 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441859 6.403658 0.000000 9 N 9.104505 11.182828 7.626750 0.000000 10 C 1.319754 1.359458 5.723228 9.871077 0.000000 11 C 2.204434 1.319379 5.634054 11.260306 2.086134 12 C 2.432264 3.600479 3.344656 9.971318 3.469395 13 C 3.305759 4.368196 2.961317 9.982312 4.271646 14 C 4.623509 5.865009 2.476135 10.041740 5.719103 15 C 5.743370 6.869823 3.183141 10.375429 6.752336 16 C 4.730901 6.420697 1.301997 8.886629 5.989508 17 C 6.040625 8.046849 2.304972 7.760693 7.359096 18 C 5.239343 7.352357 1.379460 6.863597 6.542300 19 C 8.177783 10.315026 6.484462 1.159420 9.030471 20 C 5.602589 7.831846 2.463179 5.388915 6.823741 21 C 6.480096 8.736927 3.725847 4.831307 7.663541 22 C 7.191426 9.445611 4.870805 3.508375 8.264761 23 C 7.127170 9.330703 5.081004 2.595465 8.101551 24 C 6.334628 8.483988 4.247695 3.511229 7.305420 25 C 5.522202 7.695657 2.868431 4.834146 6.626486 26 C 4.020073 4.286168 4.427753 11.329734 4.613332 27 C 4.367154 4.326203 5.198899 11.513033 4.689755 28 C 5.435722 4.868511 6.550222 12.830376 5.513568 29 C 6.128897 5.347156 7.216629 13.909484 6.199149 30 C 5.887655 5.310896 6.686542 13.767513 6.141301 31 C 4.901471 4.801180 5.354351 12.542148 5.398353 32 H 2.098379 2.150394 6.350478 9.574596 1.080539 33 H 3.232474 2.146914 6.115702 12.202405 3.146021 34 H 3.212641 4.941402 1.960327 8.143962 4.318743 35 H 5.104881 6.114243 3.317386 10.935158 6.144799 36 H 6.909177 8.944475 3.347115 7.715657 8.216994 37 H 6.837648 9.056068 4.064109 5.635126 8.049705 38 H 8.006624 10.246851 5.828342 3.487886 9.050181 39 H 6.605204 8.632601 4.888552 3.493141 7.450458 40 H 5.141943 7.194437 2.523619 5.648772 6.215480 41 H 4.151505 4.379171 4.951119 10.715901 4.479027 42 H 7.066631 6.056308 8.291728 14.913561 7.010241 43 H 6.685222 5.999160 7.442729 14.673232 6.918227 44 H 3.256681 3.977603 4.043266 10.887894 4.123885 45 H 2.505025 4.191719 2.731814 9.124705 3.742354 46 H 5.631643 6.881595 3.003829 9.653055 6.619977 47 H 6.647478 7.870044 3.484809 10.568186 7.721678 48 H 6.080342 6.861183 4.186362 11.334221 6.941880 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336624 1.553672 0.000000 14 C 4.762019 2.550965 1.564250 0.000000 15 C 5.833510 3.921583 2.559085 1.535411 0.000000 16 C 5.437224 2.966188 2.521810 1.506226 2.487759 17 C 7.211980 4.770234 4.811730 3.916947 4.686607 18 C 6.651793 4.352382 4.260637 3.669834 4.361316 19 C 10.305097 8.899071 8.902488 8.914163 9.277637 20 C 7.349473 5.317520 5.267857 4.932936 5.495875 21 C 8.317103 6.335226 6.496787 6.138649 6.788378 22 C 9.185884 7.409316 7.560836 7.335598 7.902876 23 C 9.189347 7.607930 7.598931 7.531712 7.942842 24 C 8.321067 6.784880 6.581407 6.591859 6.877750 25 C 7.358388 5.597848 5.332400 5.232012 5.567026 26 C 3.216632 2.511576 1.526219 2.538023 3.006109 27 C 3.580937 3.564147 2.532108 3.629929 3.685468 28 C 4.220045 4.699076 3.806069 4.780682 4.691494 29 C 4.542609 5.060204 4.349726 5.134363 5.134197 30 C 4.255372 4.381188 3.848757 4.428260 4.667716 31 C 3.599634 3.107413 2.563106 3.124957 3.631337 32 H 3.129124 4.455196 5.201347 6.626719 7.605992 33 H 1.080602 2.859969 3.521809 4.816889 5.830552 34 H 4.312256 2.637338 1.925016 2.510562 3.102125 35 H 4.890808 2.755436 2.167088 1.092521 2.155599 36 H 8.137389 5.728441 5.870732 4.953822 5.686765 37 H 8.555235 6.479472 6.781957 6.302905 7.068888 38 H 10.013905 8.261044 8.516910 8.265690 8.884574 39 H 8.573985 7.250946 6.928456 7.068249 7.214780 40 H 6.824451 5.132183 4.629155 4.609160 4.786280 41 H 3.866236 3.800720 2.722467 3.871718 3.835259 42 H 5.366265 6.104459 5.432530 6.186610 6.103293 43 H 4.921794 5.064280 4.697788 5.102222 5.381301 44 H 2.748699 1.090823 2.189078 2.815718 4.233326 45 H 3.312152 1.090551 2.180855 2.756619 4.192754 46 H 5.999112 4.214097 2.776108 2.167617 1.091814 47 H 6.795986 4.718351 3.511372 2.173253 1.092585 48 H 5.799669 4.243669 2.823011 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614951 5.704188 0.000000 20 C 3.596193 2.537574 1.474788 4.229500 0.000000 21 C 4.717046 3.035907 2.503715 3.720471 1.399704 22 C 5.972914 4.412313 3.775664 2.453975 2.420679 23 C 6.317338 5.203705 4.268155 1.436046 2.793456 24 C 5.537445 4.938049 3.764285 2.455228 2.420246 25 C 4.154598 3.755565 2.486372 3.722111 1.399242 26 C 3.866638 6.242943 5.753668 10.278331 6.758717 27 C 4.884785 7.246047 6.565727 10.526853 7.380037 28 C 6.140778 8.539157 7.919684 11.864972 8.761946 29 C 6.585648 8.989624 8.556583 12.904596 9.549832 30 C 5.872363 8.207768 7.956101 12.711693 9.085129 31 C 4.525013 6.841381 6.597617 11.465424 7.750611 32 H 6.780028 7.966927 7.062535 8.828891 7.132759 33 H 5.700988 7.616120 7.188858 11.217017 8.037701 34 H 2.481465 4.224681 3.204922 7.087587 3.796197 35 H 2.119682 4.264086 4.328119 9.794122 5.699112 36 H 3.490837 1.079674 2.207518 6.609676 2.938113 37 H 4.822420 2.754804 2.728488 4.585926 2.160050 38 H 6.860749 5.079423 4.649799 2.673079 3.404079 39 H 6.179344 5.874712 4.633345 2.675293 3.403526 40 H 3.775076 4.020378 2.684437 4.596281 2.149502 41 H 4.907961 7.152626 6.297681 9.772813 6.925312 42 H 7.651335 10.057705 9.634830 13.924532 10.622261 43 H 6.514101 8.762520 8.651963 13.599464 9.855859 44 H 3.363616 5.099513 4.956007 9.799470 6.064735 45 H 2.570055 3.919329 3.501430 8.039247 4.420380 46 H 2.772233 4.812523 4.207008 8.592391 5.106200 47 H 2.698702 4.503831 4.416063 9.461402 5.608330 48 H 3.440160 5.718008 5.414209 10.252396 6.540135 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012324 9.052145 9.014312 7.922924 6.718115 27 C 8.692144 9.598381 9.362283 8.158998 7.080242 28 C 10.075374 10.982269 10.724394 9.501489 8.446404 29 C 10.825149 11.831699 11.701233 10.534185 9.397792 30 C 10.295012 11.401542 11.433200 10.360112 9.134938 31 C 8.937170 10.067620 10.158347 9.135135 7.878163 32 H 7.880207 8.311879 8.044861 7.305136 6.819251 33 H 9.037149 9.991909 10.049980 9.160500 8.115461 34 H 5.110736 5.994689 5.835177 4.726563 3.549365 35 H 6.792850 8.061730 8.388439 7.536652 6.163745 36 H 2.942332 4.260800 5.270695 5.277381 4.277880 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256302 9.047663 8.679519 7.423650 6.446591 42 H 11.903502 12.899100 12.741057 11.554602 10.439818 43 H 11.018197 12.176883 12.292360 11.266021 10.008220 44 H 7.000157 8.154199 8.478700 7.726743 6.501432 45 H 5.336883 6.428481 6.730361 6.030512 4.854741 46 H 6.465624 7.451450 7.321047 6.159153 4.928339 47 H 6.815414 7.970564 8.111166 7.135693 5.820623 48 H 7.845772 8.947524 8.940217 7.825705 6.543640 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588996 5.528969 6.322450 7.096285 7.144184 33 H 3.023798 3.480606 3.855695 3.864055 3.446810 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754825 4.036849 4.995666 5.051042 4.095082 36 H 7.296110 8.320886 9.608743 10.028330 9.201688 37 H 8.305314 9.125405 10.493555 11.128380 10.474047 38 H 10.022497 10.613277 11.997764 12.816795 12.340960 39 H 8.154235 8.206737 9.497227 10.623156 10.590183 40 H 5.914905 6.162771 7.507608 8.508303 8.336444 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742116 3.978625 4.912104 4.969489 4.043575 45 H 3.460850 4.470144 5.690296 6.118079 5.425898 46 H 3.332956 3.680898 4.777370 5.484305 5.256244 47 H 4.013243 4.746116 5.673322 5.998701 5.435537 48 H 2.670722 3.206776 3.962162 4.280340 3.887615 31 32 33 34 35 31 C 0.000000 32 H 6.439401 0.000000 33 H 2.994063 4.160185 0.000000 34 H 4.436749 4.953772 4.880487 0.000000 35 H 2.819290 7.125997 4.743080 3.509941 0.000000 36 H 7.838017 8.775812 8.548845 5.263601 5.209433 37 H 9.094859 8.332765 9.212052 5.639294 6.803572 38 H 10.992847 9.053372 10.825965 7.014370 8.929199 39 H 9.440663 7.360930 9.436463 5.011185 8.075682 40 H 7.137029 6.476277 7.538030 2.776206 5.624053 41 H 3.366583 5.174920 4.046681 3.163918 4.519903 42 H 3.386850 7.860396 4.626219 6.928847 6.059037 43 H 2.134960 7.939606 3.984822 6.557968 4.567212 44 H 2.809859 5.157837 2.720565 3.624606 2.575053 45 H 4.109248 4.588649 3.807007 2.528591 3.066302 46 H 4.263243 7.366503 6.151081 2.671099 3.060888 47 H 4.439920 8.572587 6.761850 3.919021 2.516866 48 H 3.085708 7.837852 5.633247 3.762646 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338266 0.000000 38 H 4.727925 2.459891 0.000000 39 H 6.287892 4.955361 4.299528 0.000000 40 H 4.742978 4.295670 4.955472 2.474565 0.000000 41 H 8.228337 8.801318 10.084834 7.368845 5.484615 42 H 11.092431 12.211520 13.888540 11.603242 9.530779 43 H 9.706880 11.113064 13.084257 11.548866 9.251645 44 H 5.990053 6.998985 8.950069 8.253364 6.082937 45 H 4.825426 5.436184 7.239990 6.608361 4.563936 46 H 5.823887 6.904152 8.479704 6.379557 4.038264 47 H 5.396278 7.008743 8.906549 7.545449 5.146869 48 H 6.716028 8.127197 9.939000 8.087338 5.699861 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460322 5.965946 4.524020 0.000000 45 H 4.538973 7.172950 6.080325 1.773375 0.000000 46 H 3.519514 6.445619 6.091316 4.761695 4.401850 47 H 4.914018 6.919822 6.017092 4.919072 4.847798 48 H 3.562770 5.182925 4.587399 4.429211 4.751765 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327626 0.0729501 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5810780163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5386272359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000151 -0.000035 0.000041 Rot= 1.000000 0.000001 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1367 733. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2409 71. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000010 0.000000343 0.000000182 2 9 0.000000192 0.000000984 0.000000710 3 9 -0.000000334 0.000000861 0.000000039 4 8 -0.000000122 0.000000091 -0.000000056 5 7 0.000000424 -0.000000024 0.000000562 6 7 0.000000465 -0.000000352 0.000000384 7 7 0.000000611 -0.000000252 0.000000653 8 7 -0.000000028 -0.000000147 -0.000000140 9 7 -0.000000250 -0.000001979 -0.000001307 10 6 0.000000559 -0.000000580 0.000000506 11 6 0.000000553 0.000000105 0.000000666 12 6 0.000000323 0.000000150 0.000000418 13 6 -0.000000043 0.000000417 0.000000162 14 6 -0.000000169 0.000000518 0.000000073 15 6 -0.000000414 0.000000744 -0.000000166 16 6 -0.000000194 0.000000322 -0.000000120 17 6 0.000000030 -0.000000097 -0.000000067 18 6 -0.000000131 -0.000000314 -0.000000156 19 6 0.000000044 -0.000001931 -0.000000862 20 6 -0.000000116 -0.000000680 -0.000000416 21 6 0.000000019 -0.000000938 -0.000000478 22 6 -0.000000099 -0.000001243 -0.000000603 23 6 -0.000000216 -0.000001335 -0.000000871 24 6 -0.000000248 -0.000001126 -0.000001021 25 6 -0.000000240 -0.000000774 -0.000000656 26 6 -0.000000039 0.000000653 0.000000250 27 6 -0.000000162 0.000000638 0.000000097 28 6 -0.000000128 0.000000872 0.000000228 29 6 -0.000000099 0.000001195 0.000000463 30 6 0.000000037 0.000001221 0.000000607 31 6 0.000000068 0.000000917 0.000000616 32 1 0.000000610 -0.000000785 0.000000376 33 1 0.000000521 0.000000351 0.000000817 34 1 -0.000000088 -0.000000089 -0.000000200 35 1 -0.000000062 0.000000733 0.000000324 36 1 0.000000067 -0.000000208 -0.000000101 37 1 0.000000169 -0.000000862 -0.000000245 38 1 0.000000111 -0.000001496 -0.000000584 39 1 -0.000000324 -0.000001233 -0.000001042 40 1 -0.000000310 -0.000000583 -0.000000677 41 1 -0.000000219 0.000000416 -0.000000084 42 1 -0.000000112 0.000001409 0.000000534 43 1 0.000000078 0.000001442 0.000000821 44 1 0.000000422 0.000000337 0.000000678 45 1 0.000000327 -0.000000087 0.000000406 46 1 -0.000000522 0.000000541 -0.000000380 47 1 -0.000000515 0.000000876 -0.000000233 48 1 -0.000000458 0.000000978 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000217 RMS 0.000000039 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 22 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 55 57 58 59 60 61 62 63 64 DE= -3.13D-09 DEPred=-3.33D-09 R= 9.39D-01 Trust test= 9.39D-01 RLast= 5.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00092 0.00216 0.00379 0.00427 Eigenvalues --- 0.00746 0.01116 0.01233 0.01415 0.01576 Eigenvalues --- 0.01720 0.01839 0.01882 0.02002 0.02006 Eigenvalues --- 0.02103 0.02141 0.02148 0.02170 0.02175 Eigenvalues --- 0.02207 0.02212 0.02225 0.02250 0.02251 Eigenvalues --- 0.02310 0.02324 0.02375 0.02451 0.02555 Eigenvalues --- 0.02629 0.03002 0.03283 0.03707 0.04174 Eigenvalues --- 0.04787 0.05210 0.05409 0.05561 0.05601 Eigenvalues --- 0.05749 0.06019 0.06515 0.07071 0.07116 Eigenvalues --- 0.08126 0.08414 0.09365 0.09506 0.11783 Eigenvalues --- 0.13178 0.14155 0.14847 0.15020 0.15265 Eigenvalues --- 0.15568 0.15900 0.15951 0.15980 0.15995 Eigenvalues --- 0.16006 0.16009 0.16101 0.16582 0.17320 Eigenvalues --- 0.17898 0.18654 0.20223 0.20714 0.21573 Eigenvalues --- 0.21880 0.22143 0.22745 0.22800 0.23411 Eigenvalues --- 0.23754 0.24062 0.24501 0.24661 0.24822 Eigenvalues --- 0.25055 0.25153 0.25327 0.26392 0.27245 Eigenvalues --- 0.28305 0.29353 0.29937 0.30342 0.30870 Eigenvalues --- 0.32111 0.33184 0.34424 0.34475 0.34550 Eigenvalues --- 0.34716 0.34897 0.35143 0.35336 0.35426 Eigenvalues --- 0.35498 0.35549 0.35595 0.35624 0.35658 Eigenvalues --- 0.35913 0.36028 0.36355 0.36765 0.37536 Eigenvalues --- 0.38189 0.39616 0.39967 0.41826 0.43362 Eigenvalues --- 0.43681 0.44577 0.44996 0.45766 0.46302 Eigenvalues --- 0.46488 0.47103 0.47715 0.47981 0.48547 Eigenvalues --- 0.49864 0.50075 0.50683 0.51339 0.52075 Eigenvalues --- 0.53905 0.54431 0.56187 0.58424 0.63107 Eigenvalues --- 0.65703 0.67522 1.27003 Eigenvalue 1 is 6.70D-07 Eigenvector: D6 D7 D5 D13 D50 1 0.38378 0.37558 0.35558 0.20515 0.19620 D48 D52 D51 D49 D53 1 0.18748 0.18614 0.16630 0.15758 0.15624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-8.70732612D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.54362 0.00900 0.10423 0.35019 -0.00704 Iteration 1 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83773 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00180 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12974 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.173934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989265 7.925553 6.668346 2 9 0 -2.028214 10.802332 2.837150 3 9 0 2.391096 9.503463 -0.018392 4 8 0 1.075347 8.397868 4.446940 5 7 0 1.119872 11.156116 5.091838 6 7 0 2.129475 10.893432 5.951719 7 7 0 2.733807 12.507390 4.485925 8 7 0 -0.506214 7.357886 6.483810 9 7 0 3.781045 4.284451 11.992058 10 6 0 3.068716 11.728256 5.548428 11 6 0 1.501758 12.113256 4.226166 12 6 0 -0.106930 10.393146 5.136784 13 6 0 -0.065877 9.168163 4.181989 14 6 0 -1.361320 8.310565 4.364271 15 6 0 -1.360249 7.093002 3.428842 16 6 0 -1.492469 7.854039 5.793641 17 6 0 -2.205971 7.239947 8.036168 18 6 0 -0.887107 7.011712 7.763652 19 6 0 2.993962 4.749278 11.278833 20 6 0 0.112633 6.436723 8.682843 21 6 0 -0.104839 6.412646 10.065340 22 6 0 0.834278 5.857803 10.919754 23 6 0 2.016937 5.323375 10.396751 24 6 0 2.249901 5.351644 9.017930 25 6 0 1.301821 5.905293 8.171677 26 6 0 0.050678 9.656704 2.740780 27 6 0 1.176473 9.341446 1.982421 28 6 0 1.295303 9.822024 0.688308 29 6 0 0.326984 10.619187 0.100287 30 6 0 -0.801743 10.940571 0.845824 31 6 0 -0.918474 10.458279 2.137928 32 1 0 4.028399 11.781750 6.042098 33 1 0 0.857895 12.485116 3.442035 34 1 0 0.938938 7.978498 5.313684 35 1 0 -2.220445 8.942259 4.126643 36 1 0 -2.753889 7.027080 8.941800 37 1 0 -1.006057 6.846823 10.484554 38 1 0 0.661444 5.844400 11.989764 39 1 0 3.168344 4.939340 8.616001 40 1 0 1.476623 5.924598 7.102457 41 1 0 1.956717 8.728756 2.413417 42 1 0 0.456149 10.978320 -0.913419 43 1 0 -1.591089 11.560479 0.437691 44 1 0 -0.943942 11.045961 4.885514 45 1 0 -0.221674 10.056381 6.167669 46 1 0 -0.473668 6.482274 3.610617 47 1 0 -2.250288 6.481970 3.596807 48 1 0 -1.354236 7.413452 2.384616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886464 0.000000 3 F 8.726428 5.419547 0.000000 4 O 4.656049 4.243226 4.784635 0.000000 5 N 5.459571 3.888345 5.519214 2.832985 0.000000 6 N 5.960147 5.195693 6.135364 3.098933 1.351924 7 N 7.649167 5.320013 5.424934 4.431724 2.190402 8 N 2.553789 5.242025 7.434820 2.780601 4.359850 9 N 9.350756 12.650795 13.168939 9.009428 10.095279 10 C 7.239744 5.846970 6.033106 4.034635 2.081781 11 C 6.608357 4.013551 5.061444 3.746288 1.345861 12 C 4.091766 3.024414 5.797199 2.419669 1.445402 13 C 4.033888 2.886151 4.877740 1.402122 2.487123 14 C 2.847315 2.997624 5.891635 2.439632 3.844844 15 C 3.720379 3.815154 5.636163 2.944712 5.042365 16 C 1.735114 4.209548 7.182089 2.950091 4.268555 17 C 1.718879 6.304916 9.546333 4.999038 5.921713 18 C 2.540447 6.319917 8.804298 4.095514 5.323781 19 C 8.194164 11.537926 12.271635 7.979226 9.101577 20 C 3.987052 7.603545 9.503040 4.766107 6.015190 21 C 4.706206 8.672684 10.838104 6.074567 6.981128 22 C 6.080258 9.898016 11.634327 6.957540 7.881516 23 C 6.762721 10.174959 11.228906 6.763087 7.935219 24 C 6.292409 9.285166 9.945484 5.617206 7.098102 25 C 4.975427 7.970402 9.011691 4.487525 6.090128 26 C 5.259649 2.375614 3.621336 2.354910 2.986450 27 C 6.427753 3.624192 2.346234 2.640913 3.600653 28 C 7.597037 4.077290 1.342263 4.025409 4.604525 29 C 7.835340 3.615373 2.349358 4.938390 5.082572 30 C 6.912116 2.342802 3.606434 4.791330 4.665587 31 C 5.588162 1.356026 4.063822 3.681325 3.656147 32 H 8.031815 6.921959 6.678391 4.766099 3.123130 33 H 6.782281 3.395184 4.818249 4.214584 2.134648 34 H 4.155562 4.786570 5.732828 0.972483 3.190487 35 H 2.843419 2.271478 6.225960 3.355771 4.121951 36 H 2.455860 7.214283 10.624895 6.061838 6.846691 37 H 4.433984 8.670274 11.353866 6.571968 7.222947 38 H 6.780587 10.751078 12.671868 7.974064 8.718134 39 H 7.115264 9.735195 9.797351 5.807161 7.433994 40 H 4.912884 7.366751 8.021909 3.651008 5.615927 41 H 6.573605 4.512089 2.588929 2.240874 3.710299 42 H 8.869804 4.502199 2.592354 5.981270 6.044439 43 H 7.347696 2.554069 4.505233 5.760735 5.401287 44 H 4.135067 2.330407 6.127812 3.358910 2.077025 45 H 3.528550 3.861656 6.737926 2.719161 2.041219 46 H 4.214379 4.655939 5.523057 2.601613 5.155403 47 H 3.473380 4.392257 6.613738 3.931061 5.953212 48 H 4.613665 3.484759 4.916310 3.335436 5.240018 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441853 6.403646 0.000000 9 N 9.104504 11.182820 7.626755 0.000000 10 C 1.319753 1.359458 5.723216 9.871069 0.000000 11 C 2.204435 1.319379 5.634044 11.260302 2.086135 12 C 2.432265 3.600477 3.344654 9.971323 3.469394 13 C 3.305763 4.368186 2.961314 9.982316 4.271639 14 C 4.623510 5.864999 2.476136 10.041745 5.719096 15 C 5.743374 6.869812 3.183139 10.375429 6.752329 16 C 4.730896 6.420686 1.301998 8.886635 5.989498 17 C 6.040610 8.046837 2.304972 7.760695 7.359081 18 C 5.239334 7.352347 1.379460 6.863600 6.542288 19 C 8.177781 10.315017 6.484467 1.159420 9.030463 20 C 5.602583 7.831837 2.463180 5.388917 6.823730 21 C 6.480083 8.736916 3.725847 4.831309 7.663527 22 C 7.191416 9.445601 4.870807 3.508377 8.264749 23 C 7.127167 9.330694 5.081007 2.595466 8.101541 24 C 6.334632 8.483981 4.247699 3.511231 7.305414 25 C 5.522205 7.695651 2.868434 4.834149 6.626481 26 C 4.020078 4.286155 4.427750 11.329735 4.613325 27 C 4.367173 4.326202 5.198890 11.513029 4.689760 28 C 5.435739 4.868509 6.550213 12.830370 5.513573 29 C 6.128902 5.347142 7.216624 13.909480 6.199143 30 C 5.887651 5.310873 6.686543 13.767513 6.141285 31 C 4.901465 4.801157 5.354352 12.542149 5.398336 32 H 2.098378 2.150395 6.350465 9.574586 1.080539 33 H 3.232475 2.146916 6.115692 12.202402 3.146023 34 H 3.212679 4.941417 1.960312 8.143969 4.318766 35 H 5.104878 6.114234 3.317388 10.935164 6.144792 36 H 6.909161 8.944464 3.347116 7.715663 8.216979 37 H 6.837631 9.056057 4.064109 5.635128 8.049689 38 H 8.006611 10.246840 5.828343 3.487887 9.050167 39 H 6.605214 8.632597 4.888556 3.493142 7.450457 40 H 5.141957 7.194436 2.523625 5.648773 6.215482 41 H 4.151536 4.379182 4.951103 10.715894 4.479044 42 H 7.066636 6.056294 8.291724 14.913556 7.010234 43 H 6.685212 5.999130 7.442734 14.673234 6.918205 44 H 3.256678 3.977598 4.043273 10.887906 4.123882 45 H 2.505033 4.191728 2.731809 9.124716 3.742364 46 H 5.631645 6.881576 3.003831 9.653060 6.619964 47 H 6.647476 7.870034 3.484797 10.568174 7.721667 48 H 6.080356 6.861181 4.186362 11.334227 6.941883 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336615 1.553674 0.000000 14 C 4.762011 2.550964 1.564249 0.000000 15 C 5.833503 3.921584 2.559086 1.535411 0.000000 16 C 5.437214 2.966184 2.521807 1.506225 2.487757 17 C 7.211969 4.770227 4.811727 3.916948 4.686608 18 C 6.651785 4.352380 4.260636 3.669835 4.361313 19 C 10.305093 8.899076 8.902492 8.914169 9.277637 20 C 7.349466 5.317520 5.267857 4.932938 5.495872 21 C 8.317094 6.335223 6.496785 6.138650 6.788376 22 C 9.185877 7.409315 7.560836 7.335601 7.902874 23 C 9.189342 7.607933 7.598933 7.531715 7.942841 24 C 8.321064 6.784887 6.581411 6.591864 6.877748 25 C 7.358385 5.597855 5.332404 5.232016 5.567024 26 C 3.216621 2.511578 1.526218 2.538021 3.006112 27 C 3.580940 3.564155 2.532105 3.629919 3.685456 28 C 4.220048 4.699082 3.806067 4.780675 4.691486 29 C 4.542600 5.060205 4.349724 5.134361 5.134200 30 C 4.255352 4.381185 3.848756 4.428265 4.667729 31 C 3.599612 3.107407 2.563105 3.124963 3.631351 32 H 3.129124 4.455195 5.201340 6.626711 7.605984 33 H 1.080603 2.859965 3.521799 4.816878 5.830543 34 H 4.312271 2.637358 1.925017 2.510545 3.102095 35 H 4.890799 2.755432 2.167085 1.092521 2.155600 36 H 8.137378 5.728433 5.870728 4.953822 5.686764 37 H 8.555225 6.479466 6.781953 6.302905 7.068885 38 H 10.013897 8.261042 8.516909 8.265693 8.884573 39 H 8.573985 7.250957 6.928463 7.068254 7.214779 40 H 6.824454 5.132196 4.629164 4.609167 4.786279 41 H 3.866249 3.800731 2.722464 3.871703 3.835237 42 H 5.366256 6.104461 5.432528 6.186608 6.103296 43 H 4.921769 5.064273 4.697788 5.102231 5.381321 44 H 2.748692 1.090822 2.189080 2.815722 4.233330 45 H 3.312157 1.090551 2.180855 2.756612 4.192748 46 H 5.999097 4.214096 2.776106 2.167618 1.091814 47 H 6.795979 4.718349 3.511371 2.173252 1.092585 48 H 5.799670 4.243675 2.823018 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432102 0.000000 18 C 2.226415 1.365928 0.000000 19 C 7.736597 6.614953 5.704191 0.000000 20 C 3.596196 2.537574 1.474789 4.229503 0.000000 21 C 4.717048 3.035905 2.503715 3.720473 1.399704 22 C 5.972917 4.412312 3.775665 2.453977 2.420680 23 C 6.317342 5.203705 4.268156 1.436048 2.793456 24 C 5.537450 4.938050 3.764287 2.455230 2.420247 25 C 4.154602 3.755565 2.486373 3.722114 1.399241 26 C 3.866635 6.242941 5.753666 10.278332 6.758715 27 C 4.884775 7.246038 6.565719 10.526849 7.380028 28 C 6.140771 8.539150 7.919676 11.864966 8.761938 29 C 6.585646 8.989623 8.556580 12.904592 9.549827 30 C 5.872365 8.207772 7.956103 12.711694 9.085130 31 C 4.525016 6.841384 6.597620 11.465426 7.750613 32 H 6.780017 7.966910 7.062522 8.828880 7.132746 33 H 5.700977 7.616110 7.188850 11.217013 8.037695 34 H 2.481449 4.224669 3.204912 7.087594 3.796193 35 H 2.119683 4.264090 4.328123 9.794129 5.699116 36 H 3.490837 1.079674 2.207520 6.609682 2.938117 37 H 4.822421 2.754802 2.728487 4.585927 2.160050 38 H 6.860752 5.079423 4.649800 2.673080 3.404081 39 H 6.179350 5.874713 4.633347 2.675296 3.403527 40 H 3.775083 4.020380 2.684439 4.596282 2.149502 41 H 4.907945 7.152611 6.297666 9.772805 6.925298 42 H 7.651333 10.057704 9.634827 13.924528 10.622257 43 H 6.514109 8.762530 8.651970 13.599467 9.855864 44 H 3.363620 5.099517 4.956014 9.799481 6.064745 45 H 2.570044 3.919314 3.501425 8.039257 4.420382 46 H 2.772236 4.812530 4.207011 8.592396 5.106202 47 H 2.698693 4.503823 4.416049 9.461390 5.608316 48 H 3.440157 5.718007 5.414207 10.252402 6.540135 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424278 1.398649 0.000000 25 C 2.412894 2.787970 2.408521 1.386192 0.000000 26 C 8.012320 9.052143 9.014311 7.922925 6.718116 27 C 8.692135 9.598374 9.362277 8.158992 7.080236 28 C 10.075365 10.982262 10.724386 9.501482 8.446398 29 C 10.825143 11.831694 11.701228 10.534181 9.397789 30 C 10.295011 11.401542 11.433200 10.360113 9.134940 31 C 8.937170 10.067620 10.158348 9.135138 7.878167 32 H 7.880191 8.311864 8.044849 7.305128 6.819244 33 H 9.037142 9.991903 10.049975 9.160498 8.115458 34 H 5.110734 5.994691 5.835181 4.726566 3.549364 35 H 6.792854 8.061734 8.388444 7.536657 6.163751 36 H 2.942336 4.260804 5.270700 5.277386 4.277882 37 H 1.084641 2.134102 3.386311 3.871410 3.400321 38 H 2.147906 1.083961 2.155578 3.405554 3.871896 39 H 3.871038 3.405689 2.155062 1.084010 2.148115 40 H 3.393801 3.871540 3.392017 2.143658 1.083586 41 H 8.256289 9.047652 8.679508 7.423640 6.446580 42 H 11.903497 12.899095 12.741052 11.554597 10.439815 43 H 11.018201 12.176886 12.292363 11.266026 10.008226 44 H 7.000165 8.154208 8.478710 7.726755 6.501445 45 H 5.336881 6.428483 6.730368 6.030524 4.854752 46 H 6.465627 7.451454 7.321050 6.159155 4.928340 47 H 6.815400 7.970551 8.111152 7.135679 5.820607 48 H 7.845771 8.947526 8.940220 7.825708 6.543642 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428308 1.385236 0.000000 30 C 2.442497 2.786106 2.381923 1.390372 0.000000 31 C 1.394707 2.379139 2.721586 2.393541 1.384112 32 H 5.588988 5.528973 6.322453 7.096277 7.144167 33 H 3.023785 3.480607 3.855697 3.864044 3.446786 34 H 3.197689 3.607126 4.991962 5.875987 5.636099 35 H 2.754822 4.036841 4.995659 5.051041 4.095087 36 H 7.296106 8.320877 9.608736 10.028328 9.201691 37 H 8.305309 9.125396 10.493547 11.128375 10.474046 38 H 10.022495 10.613270 11.997757 12.816790 12.340959 39 H 8.154238 8.206734 9.497221 10.623152 10.590185 40 H 5.914910 6.162768 7.507604 8.508303 8.336450 41 H 2.145050 1.081632 2.146789 3.402988 3.867631 42 H 3.906948 3.403544 2.146329 1.083172 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083479 44 H 2.742114 3.978628 4.912105 4.969485 4.043566 45 H 3.460850 4.470151 5.690302 6.118080 5.425893 46 H 3.332951 3.680877 4.777351 5.484296 5.256246 47 H 4.013249 4.746108 5.673319 5.998712 5.435560 48 H 2.670733 3.206776 3.962163 4.280350 3.887634 31 32 33 34 35 31 C 0.000000 32 H 6.439385 0.000000 33 H 2.994036 4.160186 0.000000 34 H 4.436746 4.953795 4.880497 0.000000 35 H 2.819296 7.125990 4.743069 3.509929 0.000000 36 H 7.838019 8.775796 8.548834 5.263592 5.209435 37 H 9.094858 8.332747 9.212044 5.639291 6.803575 38 H 10.992847 9.053355 10.825959 7.014373 8.929204 39 H 9.440667 7.360927 9.436464 5.011191 8.075689 40 H 7.137038 6.476276 7.538032 2.776206 5.624061 41 H 3.366581 5.174936 4.046691 3.163907 4.519890 42 H 3.386850 7.860387 4.626209 6.928840 6.059036 43 H 2.134961 7.939583 3.984791 6.557967 4.567223 44 H 2.809848 5.157834 2.720555 3.624624 2.575055 45 H 4.109241 4.588659 3.807008 2.528618 3.066291 46 H 4.263248 7.366489 6.151065 2.671063 3.060889 47 H 4.439943 8.572574 6.761844 3.918983 2.516871 48 H 3.085728 7.837855 5.633244 3.762627 2.474313 36 37 38 39 40 36 H 0.000000 37 H 2.338268 0.000000 38 H 4.727929 2.459892 0.000000 39 H 6.287897 4.955362 4.299530 0.000000 40 H 4.742982 4.295670 4.955473 2.474564 0.000000 41 H 8.228323 8.801304 10.084823 7.368837 5.484605 42 H 11.092429 12.211515 13.888535 11.603238 9.530779 43 H 9.706888 11.113067 13.084259 11.548871 9.251655 44 H 5.990056 6.998990 8.950076 8.253378 6.082954 45 H 4.825410 5.436176 7.239991 6.608378 4.563953 46 H 5.823894 6.904155 8.479709 6.379558 4.038265 47 H 5.396268 7.008729 8.906537 7.545435 5.146855 48 H 6.716024 8.127195 9.939002 8.087343 5.699866 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521029 0.000000 44 H 4.460328 5.965941 4.524009 0.000000 45 H 4.538985 7.172951 6.080317 1.773376 0.000000 46 H 3.519480 6.445610 6.091326 4.761698 4.401847 47 H 4.913995 6.919834 6.017126 4.919077 4.847785 48 H 3.562761 5.182935 4.587423 4.429216 4.751764 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773576 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327628 0.0729501 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5818624679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5394116589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000004 0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3643 3487. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2931 902. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000001070 0.000000452 0.000000473 2 9 -0.000000123 0.000000828 0.000000447 3 9 -0.000000465 0.000000958 0.000000119 4 8 -0.000000913 -0.000000673 0.000001181 5 7 -0.000000375 -0.000000582 0.000000043 6 7 0.000000895 -0.000001811 -0.000000130 7 7 0.000000189 -0.000000556 0.000000223 8 7 -0.000000818 -0.000000619 -0.000001176 9 7 0.000000001 -0.000002130 -0.000001001 10 6 0.000000308 0.000000790 0.000000836 11 6 0.000001288 0.000000338 0.000001615 12 6 0.000000262 0.000000303 0.000000190 13 6 0.000000908 0.000000852 0.000000620 14 6 -0.000000060 0.000000274 0.000000334 15 6 -0.000000824 0.000001040 0.000000004 16 6 0.000001087 -0.000000034 0.000001535 17 6 -0.000000502 -0.000000031 -0.000001003 18 6 0.000000416 0.000000218 -0.000000315 19 6 -0.000001316 -0.000001174 -0.000002247 20 6 -0.000000567 -0.000000331 -0.000000151 21 6 0.000000168 -0.000001189 -0.000000009 22 6 0.000000665 -0.000001505 -0.000001419 23 6 0.000000431 -0.000001726 -0.000000594 24 6 -0.000001172 -0.000000819 0.000000042 25 6 0.000001158 -0.000001492 -0.000000873 26 6 -0.000000213 0.000000680 0.000000069 27 6 0.000000381 0.000000375 -0.000000311 28 6 0.000000239 0.000000662 0.000000435 29 6 -0.000000592 0.000001732 0.000000158 30 6 0.000000045 0.000001141 0.000000680 31 6 -0.000000166 0.000001318 0.000000192 32 1 0.000000901 -0.000000701 0.000000437 33 1 0.000000933 0.000000235 0.000000916 34 1 0.000000447 0.000000934 -0.000000525 35 1 -0.000000293 0.000000567 0.000000346 36 1 0.000000267 -0.000000355 0.000000231 37 1 0.000000026 -0.000000741 -0.000000257 38 1 -0.000000046 -0.000001420 -0.000000687 39 1 -0.000000390 -0.000001114 -0.000001073 40 1 -0.000000512 -0.000000347 -0.000000666 41 1 -0.000000125 0.000000489 -0.000000132 42 1 -0.000000082 0.000001264 0.000000584 43 1 0.000000072 0.000001279 0.000000973 44 1 -0.000000070 -0.000000106 0.000000844 45 1 0.000000855 0.000000335 0.000000341 46 1 -0.000000409 0.000000582 -0.000000384 47 1 -0.000000518 0.000000886 -0.000000426 48 1 -0.000000324 0.000000927 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002247 RMS 0.000000786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001445 RMS 0.000000345 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 22 23 24 25 26 27 28 29 30 21 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= 7.69D-11 DEPred=-3.17D-12 R=-2.42D+01 Trust test=-2.42D+01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00228 0.00273 0.00535 0.00580 Eigenvalues --- 0.00740 0.00877 0.01080 0.01206 0.01307 Eigenvalues --- 0.01559 0.01801 0.01884 0.02009 0.02045 Eigenvalues --- 0.02087 0.02094 0.02137 0.02153 0.02170 Eigenvalues --- 0.02202 0.02217 0.02218 0.02233 0.02250 Eigenvalues --- 0.02270 0.02311 0.02329 0.02399 0.02587 Eigenvalues --- 0.02610 0.02983 0.03316 0.04131 0.04618 Eigenvalues --- 0.04863 0.05151 0.05306 0.05464 0.05600 Eigenvalues --- 0.05781 0.06015 0.06320 0.06694 0.07108 Eigenvalues --- 0.07810 0.08028 0.08344 0.09210 0.11364 Eigenvalues --- 0.12469 0.13330 0.14430 0.14912 0.15358 Eigenvalues --- 0.15490 0.15823 0.15929 0.15960 0.15992 Eigenvalues --- 0.16002 0.16012 0.16033 0.16133 0.17578 Eigenvalues --- 0.17747 0.18796 0.20050 0.20838 0.21176 Eigenvalues --- 0.21692 0.21938 0.22484 0.22772 0.23189 Eigenvalues --- 0.23636 0.24125 0.24434 0.24620 0.24899 Eigenvalues --- 0.25060 0.25225 0.25733 0.26139 0.26537 Eigenvalues --- 0.28430 0.28885 0.29600 0.30000 0.30809 Eigenvalues --- 0.32199 0.33434 0.33850 0.34071 0.34498 Eigenvalues --- 0.34563 0.34708 0.34949 0.35062 0.35371 Eigenvalues --- 0.35470 0.35505 0.35513 0.35582 0.35657 Eigenvalues --- 0.35744 0.35981 0.36121 0.36208 0.37180 Eigenvalues --- 0.37622 0.37977 0.39450 0.41726 0.42647 Eigenvalues --- 0.42903 0.43299 0.43838 0.45566 0.45991 Eigenvalues --- 0.46238 0.47062 0.47553 0.47800 0.48386 Eigenvalues --- 0.48851 0.49191 0.50536 0.50571 0.51922 Eigenvalues --- 0.52357 0.53603 0.54084 0.55032 0.58912 Eigenvalues --- 0.64578 0.66947 1.27185 Eigenvalue 1 is 4.28D-06 Eigenvector: D15 D16 D14 D18 D19 1 -0.34271 -0.30174 -0.26678 -0.22513 -0.18417 D5 D7 D6 D74 D76 1 0.17610 0.16946 0.16889 0.16834 0.16731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-6.54339481D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01334 0.31593 0.00927 0.14907 0.51239 Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00001 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83773 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00001 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00001 0.00000 0.00001 1.90521 A17 1.85637 0.00000 -0.00001 0.00000 -0.00001 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 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0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10592 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09344 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14358 0.00000 0.00000 0.00000 0.00000 3.14358 D1 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D2 3.12893 0.00000 0.00000 0.00000 0.00000 3.12894 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21924 0.00000 -0.00004 0.00001 -0.00003 1.21921 D6 -0.89754 0.00000 -0.00004 0.00000 -0.00004 -0.89758 D7 -2.99643 0.00000 -0.00004 0.00000 -0.00004 -2.99646 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.08280 0.00000 0.00002 0.00000 0.00001 3.08281 D10 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D11 3.13788 0.00000 -0.00001 -0.00001 -0.00001 3.13787 D12 -3.07705 0.00000 -0.00001 0.00000 -0.00001 -3.07706 D13 0.06892 0.00000 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0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00000 0.00001 0.00001 3.13985 D90 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00831 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12974 D93 3.13979 0.00000 0.00000 -0.00001 -0.00001 3.13978 D94 0.00055 0.00000 0.00000 -0.00001 -0.00001 0.00054 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00537 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00001 3.13888 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13969 0.00000 0.00000 0.00000 -0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.239674D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989268 7.925547 6.668342 2 9 0 -2.028233 10.802298 2.837151 3 9 0 2.391101 9.503514 -0.018391 4 8 0 1.075353 8.397860 4.446933 5 7 0 1.119885 11.156109 5.091826 6 7 0 2.129496 10.893422 5.951699 7 7 0 2.733810 12.507399 4.485918 8 7 0 -0.506213 7.357881 6.483811 9 7 0 3.781021 4.284428 11.992067 10 6 0 3.068728 11.728260 5.548414 11 6 0 1.501763 12.113259 4.226163 12 6 0 -0.106916 10.393137 5.136784 13 6 0 -0.065872 9.168157 4.181988 14 6 0 -1.361316 8.310558 4.364271 15 6 0 -1.360244 7.093001 3.428835 16 6 0 -1.492467 7.854031 5.793641 17 6 0 -2.205971 7.239947 8.036166 18 6 0 -0.887106 7.011713 7.763654 19 6 0 2.993944 4.749264 11.278841 20 6 0 0.112632 6.436728 8.682848 21 6 0 -0.104839 6.412661 10.065346 22 6 0 0.834274 5.857814 10.919761 23 6 0 2.016927 5.323372 10.396759 24 6 0 2.249891 5.351634 9.017939 25 6 0 1.301817 5.905285 8.171683 26 6 0 0.050677 9.656702 2.740779 27 6 0 1.176479 9.341466 1.982420 28 6 0 1.295302 9.822052 0.688310 29 6 0 0.326967 10.619198 0.100289 30 6 0 -0.801765 10.940560 0.845827 31 6 0 -0.918488 10.458265 2.137930 32 1 0 4.028414 11.781757 6.042079 33 1 0 0.857899 12.485118 3.442032 34 1 0 0.938962 7.978514 5.313689 35 1 0 -2.220444 8.942250 4.126645 36 1 0 -2.753884 7.027082 8.941802 37 1 0 -1.006053 6.846850 10.484558 38 1 0 0.661439 5.844417 11.989771 39 1 0 3.168331 4.939321 8.616012 40 1 0 1.476618 5.924588 7.102464 41 1 0 1.956735 8.728789 2.413415 42 1 0 0.456126 10.978334 -0.913417 43 1 0 -1.591123 11.560453 0.437696 44 1 0 -0.943937 11.045947 4.885528 45 1 0 -0.221642 10.056372 6.167671 46 1 0 -0.473667 6.482267 3.610617 47 1 0 -2.250287 6.481971 3.596786 48 1 0 -1.354216 7.413453 2.384610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886441 0.000000 3 F 8.726440 5.419546 0.000000 4 O 4.656058 4.243226 4.784641 0.000000 5 N 5.459585 3.888366 5.519183 2.832985 0.000000 6 N 5.960168 5.195712 6.135329 3.098930 1.351925 7 N 7.649180 5.320043 5.424904 4.431739 2.190403 8 N 2.553793 5.242011 7.434837 2.780607 4.359857 9 N 9.350754 12.650792 13.168973 9.009440 10.095294 10 C 7.239764 5.846996 6.033075 4.034646 2.081782 11 C 6.608368 4.013583 5.061416 3.746299 1.345861 12 C 4.091775 3.024431 5.797185 2.419666 1.445403 13 C 4.033892 2.886151 4.877742 1.402122 2.487122 14 C 2.847315 2.997606 5.891647 2.439633 3.844848 15 C 3.720384 3.815126 5.636181 2.944709 5.042363 16 C 1.735117 4.209531 7.182103 2.950096 4.268565 17 C 1.718879 6.304894 9.546345 4.999044 5.921721 18 C 2.540450 6.319900 8.804314 4.095520 5.323786 19 C 8.194163 11.537921 12.271665 7.979236 9.101588 20 C 3.987054 7.603531 9.503061 4.766114 6.015194 21 C 4.706208 8.672667 10.838120 6.074572 6.981128 22 C 6.080259 9.898002 11.634346 6.957546 7.881518 23 C 6.762721 10.174951 11.228934 6.763096 7.935226 24 C 6.292410 9.285162 9.945517 5.617217 7.098113 25 C 4.975430 7.970395 9.011720 4.487536 6.090137 26 C 5.259649 2.375615 3.621336 2.354911 2.986444 27 C 6.427763 3.624193 2.346234 2.640917 3.600629 28 C 7.597042 4.077289 1.342263 4.025413 4.604502 29 C 7.835336 3.615371 2.349359 4.938394 5.082561 30 C 6.912102 2.342801 3.606434 4.791332 4.665588 31 C 5.588150 1.356025 4.063822 3.681327 3.656153 32 H 8.031838 6.921985 6.678359 4.766112 3.123133 33 H 6.782290 3.395221 4.818216 4.214593 2.134648 34 H 4.155584 4.786569 5.732836 0.972481 3.190465 35 H 2.843413 2.271457 6.225969 3.355774 4.121959 36 H 2.455864 7.214263 10.624907 6.061842 6.846697 37 H 4.433986 8.670251 11.353874 6.571970 7.222942 38 H 6.780588 10.751063 12.671885 7.974070 8.718135 39 H 7.115265 9.735194 9.797390 5.807174 7.434007 40 H 4.912885 7.366745 8.021943 3.651018 5.615936 41 H 6.573625 4.512091 2.588929 2.240880 3.710267 42 H 8.869797 4.502198 2.592353 5.981274 6.044429 43 H 7.347673 2.554066 4.505233 5.760736 5.401295 44 H 4.135057 2.330431 6.127806 3.358908 2.077031 45 H 3.528574 3.861675 6.737911 2.719154 2.041215 46 H 4.214379 4.655921 5.523091 2.601612 5.155404 47 H 3.473393 4.392218 6.613752 3.931064 5.953215 48 H 4.613675 3.484733 4.916316 3.335422 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441864 6.403660 0.000000 9 N 9.104525 11.182852 7.626754 0.000000 10 C 1.319754 1.359458 5.723232 9.871102 0.000000 11 C 2.204434 1.319378 5.634054 11.260323 2.086133 12 C 2.432265 3.600480 3.344652 9.971323 3.469396 13 C 3.305761 4.368195 2.961316 9.982321 4.271646 14 C 4.623514 5.865009 2.476135 10.041744 5.719106 15 C 5.743373 6.869819 3.183144 10.375433 6.752335 16 C 4.730908 6.420700 1.301997 8.886632 5.989514 17 C 6.040626 8.046848 2.304971 7.760691 7.359098 18 C 5.239345 7.352357 1.379460 6.863598 6.542303 19 C 8.177798 10.315044 6.484466 1.159420 9.030491 20 C 5.602592 7.831848 2.463180 5.388915 6.823745 21 C 6.480089 8.736920 3.725847 4.831308 7.663537 22 C 7.191424 9.445610 4.870807 3.508376 8.264762 23 C 7.127179 9.330713 5.081007 2.595465 8.101563 24 C 6.334645 8.484006 4.247699 3.511228 7.305440 25 C 5.522217 7.695673 2.868435 4.834146 6.626504 26 C 4.020071 4.286162 4.427753 11.329745 4.613328 27 C 4.367148 4.326189 5.198902 11.513049 4.689744 28 C 5.435714 4.868493 6.550224 12.830394 5.513554 29 C 6.128891 5.347143 7.216629 13.909500 6.199139 30 C 5.887652 5.310889 6.686539 13.767523 6.141295 31 C 4.901470 4.801175 5.354347 12.542156 5.398350 32 H 2.098380 2.150394 6.350484 9.574628 1.080539 33 H 3.232474 2.146913 6.115700 12.202420 3.146020 34 H 3.212650 4.941406 1.960332 8.143974 4.318750 35 H 5.104888 6.114246 3.317385 10.935162 6.144804 36 H 6.909175 8.944471 3.347114 7.715649 8.216993 37 H 6.837633 9.056052 4.064108 5.635128 8.049691 38 H 8.006619 10.246846 5.828343 3.487888 9.050178 39 H 6.605229 8.632629 4.888557 3.493140 7.450488 40 H 5.141966 7.194460 2.523625 5.648772 6.215504 41 H 4.151498 4.379156 4.951124 10.715920 4.479015 42 H 7.066626 6.056295 8.291728 14.913578 7.010231 43 H 6.685221 5.999155 7.442725 14.673240 6.918223 44 H 3.256682 3.977607 4.043258 10.887895 4.123888 45 H 2.505025 4.191721 2.731809 9.124705 3.742356 46 H 5.631644 6.881590 3.003831 9.653060 6.619975 47 H 6.647482 7.870042 3.484814 10.568189 7.721679 48 H 6.080342 6.861176 4.186365 11.334227 6.941876 11 12 13 14 15 11 C 0.000000 12 C 2.525055 0.000000 13 C 3.336624 1.553672 0.000000 14 C 4.762020 2.550966 1.564250 0.000000 15 C 5.833508 3.921583 2.559084 1.535411 0.000000 16 C 5.437226 2.966188 2.521810 1.506226 2.487761 17 C 7.211976 4.770226 4.811726 3.916946 4.686613 18 C 6.651790 4.352375 4.260635 3.669834 4.361320 19 C 10.305110 8.899073 8.902495 8.914168 9.277642 20 C 7.349472 5.317513 5.267857 4.932937 5.495881 21 C 8.317094 6.335212 6.496782 6.138648 6.788385 22 C 9.185880 7.409306 7.560835 7.335599 7.902883 23 C 9.189354 7.607928 7.598935 7.531715 7.942848 24 C 8.321081 6.784885 6.581416 6.591865 6.877755 25 C 7.358400 5.597853 5.332408 5.232017 5.567031 26 C 3.216627 2.511575 1.526218 2.538022 3.006108 27 C 3.580925 3.564144 2.532107 3.629929 3.685468 28 C 4.220031 4.699072 3.806069 4.780682 4.691495 29 C 4.542598 5.060201 4.349725 5.134361 5.134196 30 C 4.255366 4.381187 3.848756 4.428257 4.667714 31 C 3.599630 3.107413 2.563105 3.124954 3.631334 32 H 3.129123 4.455197 5.201348 6.626723 7.605992 33 H 1.080602 2.859972 3.521806 4.816886 5.830546 34 H 4.312259 2.637340 1.925017 2.510563 3.102120 35 H 4.890811 2.755441 2.167090 1.092521 2.155599 36 H 8.137382 5.728431 5.870728 4.953821 5.686772 37 H 8.555216 6.479451 6.781947 6.302902 7.068894 38 H 10.013897 8.261032 8.516907 8.265690 8.884581 39 H 8.574008 7.250957 6.928470 7.068256 7.214785 40 H 6.824470 5.132193 4.629168 4.609167 4.786284 41 H 3.866224 3.800716 2.722467 3.871720 3.835261 42 H 5.366255 6.104457 5.432529 6.186607 6.103291 43 H 4.921791 5.064279 4.697786 5.102217 5.381297 44 H 2.748704 1.090823 2.189078 2.815717 4.233326 45 H 3.312154 1.090551 2.180855 2.756624 4.192756 46 H 5.999108 4.214095 2.776107 2.167617 1.091814 47 H 6.795985 4.718353 3.511371 2.173254 1.092585 48 H 5.799665 4.243670 2.823010 2.173455 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736594 6.614950 5.704188 0.000000 20 C 3.596194 2.537573 1.474789 4.229500 0.000000 21 C 4.717046 3.035907 2.503716 3.720472 1.399704 22 C 5.972915 4.412312 3.775665 2.453975 2.420679 23 C 6.317340 5.203703 4.268155 1.436047 2.793455 24 C 5.537448 4.938048 3.764286 2.455228 2.420246 25 C 4.154602 3.755564 2.486373 3.722111 1.399243 26 C 3.866637 6.242939 5.753666 10.278340 6.758717 27 C 4.884786 7.246046 6.565729 10.526868 7.380041 28 C 6.140779 8.539155 7.919685 11.864987 8.761950 29 C 6.585646 8.989619 8.556581 12.904608 9.549833 30 C 5.872359 8.207759 7.956096 12.711701 9.085127 31 C 4.525009 6.841372 6.597611 11.465430 7.750608 32 H 6.780035 7.966931 7.062540 8.828916 7.132766 33 H 5.700987 7.616114 7.188854 11.217027 8.037699 34 H 2.481470 4.224685 3.204927 7.087598 3.796203 35 H 2.119681 4.264083 4.328117 9.794125 5.699112 36 H 3.490836 1.079674 2.207516 6.609669 2.938109 37 H 4.822418 2.754806 2.728488 4.585927 2.160050 38 H 6.860750 5.079423 4.649800 2.673080 3.404080 39 H 6.179349 5.874711 4.633346 2.675293 3.403527 40 H 3.775080 4.020377 2.684438 4.596281 2.149502 41 H 4.907964 7.152629 6.297685 9.772830 6.925319 42 H 7.651333 10.057700 9.634828 13.924546 10.622263 43 H 6.514096 8.762509 8.651956 13.599470 9.855855 44 H 3.363611 5.099498 4.955994 9.799468 6.064724 45 H 2.570058 3.919322 3.501422 8.039244 4.420371 46 H 2.772234 4.812529 4.207013 8.592397 5.106207 47 H 2.698705 4.503841 4.416070 9.461406 5.608339 48 H 3.440162 5.718013 5.414213 10.252402 6.540141 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424277 1.398648 0.000000 25 C 2.412896 2.787971 2.408520 1.386191 0.000000 26 C 8.012320 9.052144 9.014318 7.922935 6.718125 27 C 8.692143 9.598385 9.362293 8.159013 7.080256 28 C 10.075373 10.982273 10.724405 9.501505 8.446418 29 C 10.825145 11.831699 11.701241 10.534199 9.397803 30 C 10.295004 11.401539 11.433203 10.360122 9.134945 31 C 8.937162 10.067615 10.158349 9.135143 7.878169 32 H 7.880206 8.311884 8.044878 7.305160 6.819272 33 H 9.037139 9.991904 10.049984 9.160512 8.115470 34 H 5.110739 5.994695 5.835186 4.726574 3.549376 35 H 6.792848 8.061729 8.388440 7.536656 6.163750 36 H 2.942329 4.260796 5.270689 5.277375 4.277875 37 H 1.084641 2.134103 3.386311 3.871410 3.400323 38 H 2.147905 1.083962 2.155579 3.405555 3.871896 39 H 3.871039 3.405688 2.155061 1.084011 2.148114 40 H 3.393802 3.871540 3.392017 2.143659 1.083586 41 H 8.256305 9.047670 8.679532 7.423668 6.446607 42 H 11.903499 12.899101 12.741067 11.554617 10.439830 43 H 11.018187 12.176877 12.292362 11.266029 10.008226 44 H 7.000138 8.154184 8.478694 7.726743 6.501433 45 H 5.336867 6.428469 6.730354 6.030512 4.854741 46 H 6.465632 7.451458 7.321053 6.159158 4.928344 47 H 6.815425 7.970574 8.111172 7.135697 5.820627 48 H 7.845778 8.947531 8.940223 7.825710 6.543646 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428310 1.385237 0.000000 30 C 2.442497 2.786108 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384111 32 H 5.588992 5.528958 6.322436 7.096275 7.144178 33 H 3.023789 3.480590 3.855675 3.864038 3.446799 34 H 3.197692 3.607132 4.991968 5.875993 5.636102 35 H 2.754824 4.036850 4.995665 5.051039 4.095078 36 H 7.296105 8.320885 9.608741 10.028324 9.201679 37 H 8.305303 9.125399 10.493548 11.128369 10.474032 38 H 10.022494 10.613278 11.997766 12.816793 12.340953 39 H 8.154251 8.206759 9.497250 10.623177 10.590199 40 H 5.914920 6.162790 7.507628 8.508320 8.336457 41 H 2.145052 1.081632 2.146790 3.402990 3.867633 42 H 3.906948 3.403545 2.146329 1.083171 2.163019 43 H 3.409394 3.869070 3.378801 2.163071 1.083478 44 H 2.742117 3.978625 4.912103 4.969489 4.043576 45 H 3.460850 4.470141 5.690292 6.118077 5.425897 46 H 3.332956 3.680901 4.777374 5.484307 5.256244 47 H 4.013241 4.746116 5.673322 5.998698 5.435532 48 H 2.670720 3.206775 3.962162 4.280339 3.887614 31 32 33 34 35 31 C 0.000000 32 H 6.439399 0.000000 33 H 2.994055 4.160184 0.000000 34 H 4.436748 4.953779 4.880487 0.000000 35 H 2.819287 7.126003 4.743080 3.509944 0.000000 36 H 7.838008 8.775813 8.548837 5.263605 5.209431 37 H 9.094844 8.332754 9.212033 5.639294 6.803566 38 H 10.992840 9.053373 10.825957 7.014375 8.929198 39 H 9.440677 7.360965 9.436483 5.011199 8.075689 40 H 7.137041 6.476304 7.538046 2.776221 5.624060 41 H 3.366583 5.174908 4.046665 3.163916 4.519905 42 H 3.386850 7.860385 4.626203 6.928845 6.059033 43 H 2.134960 7.939603 3.984815 6.557967 4.567206 44 H 2.809860 5.157840 2.720572 3.624607 2.575056 45 H 4.109249 4.588650 3.807010 2.528593 3.066311 46 H 4.263242 7.366501 6.151074 2.671091 3.060888 47 H 4.439917 8.572589 6.761845 3.919018 2.516866 48 H 3.085707 7.837848 5.633239 3.762640 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338267 0.000000 38 H 4.727921 2.459891 0.000000 39 H 6.287886 4.955362 4.299530 0.000000 40 H 4.742974 4.295671 4.955473 2.474565 0.000000 41 H 8.228339 8.801316 10.084839 7.368870 5.484636 42 H 11.092425 12.211509 13.888539 11.603264 9.530797 43 H 9.706868 11.113047 13.084248 11.548881 9.251656 44 H 5.990037 6.998958 8.950051 8.253371 6.082944 45 H 4.825417 5.436161 7.239975 6.608366 4.563942 46 H 5.823894 6.904160 8.479713 6.379562 4.038268 47 H 5.396291 7.008756 8.906561 7.545451 5.146871 48 H 6.716035 8.127203 9.939007 8.087344 5.699867 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950665 2.521031 0.000000 44 H 4.460321 5.965946 4.524022 0.000000 45 H 4.538969 7.172948 6.080325 1.773375 0.000000 46 H 3.519518 6.445620 6.091315 4.761694 4.401849 47 H 4.914020 6.919818 6.017086 4.919073 4.847803 48 H 3.562770 5.182923 4.587397 4.429213 4.751768 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327632 0.0729500 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5810295273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5385787271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000010 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3634 725. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2252 202. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000670 0.000000042 0.000000426 2 9 -0.000000165 0.000001164 0.000000704 3 9 -0.000000372 0.000000806 0.000000045 4 8 -0.000000385 -0.000000044 -0.000000237 5 7 0.000000485 -0.000000608 0.000000535 6 7 0.000000597 -0.000000162 0.000000180 7 7 0.000000927 -0.000000097 0.000000491 8 7 0.000000071 -0.000000277 -0.000000837 9 7 -0.000000065 -0.000002069 -0.000001117 10 6 0.000000306 -0.000000815 0.000001125 11 6 -0.000000231 -0.000000156 0.000000297 12 6 0.000000375 0.000000850 0.000000539 13 6 0.000000283 0.000000564 0.000000181 14 6 -0.000000202 0.000000292 0.000000098 15 6 -0.000000159 0.000000611 -0.000000171 16 6 0.000000030 0.000000586 -0.000000032 17 6 -0.000000238 -0.000000089 0.000000284 18 6 -0.000000297 -0.000000193 0.000000007 19 6 -0.000000470 -0.000001449 -0.000001362 20 6 0.000000193 -0.000000779 -0.000000568 21 6 0.000000128 -0.000001087 -0.000000774 22 6 0.000000091 -0.000001345 -0.000000740 23 6 0.000000077 -0.000001788 -0.000000702 24 6 -0.000000231 -0.000001201 -0.000000508 25 6 -0.000000783 -0.000000216 -0.000000420 26 6 0.000000283 0.000000733 0.000000161 27 6 -0.000000457 0.000000759 0.000000053 28 6 -0.000000294 0.000000962 -0.000000012 29 6 0.000000131 0.000000966 0.000000662 30 6 -0.000000047 0.000001309 0.000000302 31 6 0.000000409 0.000000706 0.000000706 32 1 0.000000592 -0.000000872 0.000000381 33 1 0.000000433 0.000000490 0.000000922 34 1 -0.000000188 -0.000000057 0.000000162 35 1 0.000000269 0.000000742 0.000000321 36 1 -0.000000169 -0.000000268 -0.000000145 37 1 0.000000110 -0.000000881 -0.000000266 38 1 0.000000194 -0.000001485 -0.000000814 39 1 -0.000000490 -0.000001140 -0.000000950 40 1 -0.000000387 -0.000000628 -0.000000817 41 1 -0.000000290 0.000000434 -0.000000143 42 1 -0.000000054 0.000001451 0.000000558 43 1 0.000000107 0.000001549 0.000000846 44 1 0.000000590 0.000000323 0.000000678 45 1 0.000000387 -0.000000145 0.000000372 46 1 -0.000000669 0.000000608 -0.000000436 47 1 -0.000000626 0.000000873 -0.000000130 48 1 -0.000000470 0.000001032 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002069 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000916 RMS 0.000000172 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= -1.16D-10 DEPred=-1.24D-10 R= 9.35D-01 Trust test= 9.35D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00233 0.00427 0.00627 0.00731 Eigenvalues --- 0.00945 0.01027 0.01255 0.01299 0.01570 Eigenvalues --- 0.01780 0.01845 0.02006 0.02031 0.02058 Eigenvalues --- 0.02104 0.02137 0.02155 0.02177 0.02194 Eigenvalues --- 0.02210 0.02229 0.02236 0.02259 0.02276 Eigenvalues --- 0.02282 0.02374 0.02431 0.02483 0.02612 Eigenvalues --- 0.02862 0.02993 0.03429 0.04194 0.04796 Eigenvalues --- 0.05152 0.05344 0.05473 0.05600 0.05702 Eigenvalues --- 0.06025 0.06242 0.06568 0.07126 0.07286 Eigenvalues --- 0.08192 0.08425 0.08726 0.09451 0.11620 Eigenvalues --- 0.12677 0.13043 0.14488 0.14960 0.15432 Eigenvalues --- 0.15723 0.15875 0.15929 0.15973 0.15994 Eigenvalues --- 0.16006 0.16016 0.16045 0.16580 0.17466 Eigenvalues --- 0.17731 0.18909 0.20584 0.21150 0.21540 Eigenvalues --- 0.21960 0.22205 0.22542 0.22909 0.23290 Eigenvalues --- 0.23945 0.24195 0.24344 0.24664 0.24927 Eigenvalues --- 0.25183 0.25712 0.25910 0.26911 0.27729 Eigenvalues --- 0.28823 0.29560 0.29734 0.31094 0.31658 Eigenvalues --- 0.32204 0.33184 0.34361 0.34473 0.34524 Eigenvalues --- 0.34627 0.34802 0.34943 0.35162 0.35431 Eigenvalues --- 0.35503 0.35533 0.35581 0.35615 0.35668 Eigenvalues --- 0.35772 0.36120 0.36328 0.36499 0.38057 Eigenvalues --- 0.38845 0.39936 0.40303 0.42241 0.42980 Eigenvalues --- 0.43335 0.43551 0.45517 0.45916 0.46155 Eigenvalues --- 0.46544 0.46945 0.47479 0.47878 0.48182 Eigenvalues --- 0.49372 0.49615 0.50767 0.51161 0.52188 Eigenvalues --- 0.52616 0.53967 0.54580 0.55454 0.59544 Eigenvalues --- 0.65207 0.66779 1.26876 Eigenvalue 1 is 1.95D-05 Eigenvector: D13 D74 D19 D76 D12 1 0.25098 -0.23474 -0.22776 -0.21824 0.21084 D7 D73 D17 D5 D75 1 -0.20884 -0.20842 -0.20766 -0.19831 -0.19192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-1.48193250D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.38685 0.08104 0.34871 0.00621 0.17718 Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91641 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94247 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 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D107 -3.13267 0.00000 0.00000 -0.00001 -0.00001 -3.13268 D108 -0.00184 0.00000 0.00000 0.00000 -0.00001 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 -0.00001 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00001 0.00001 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00868 0.00000 0.00000 0.00001 0.00001 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.758835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989268 7.925548 6.668343 2 9 0 -2.028247 10.802285 2.837133 3 9 0 2.391110 9.503518 -0.018385 4 8 0 1.075347 8.397866 4.446936 5 7 0 1.119879 11.156106 5.091835 6 7 0 2.129482 10.893409 5.951713 7 7 0 2.733824 12.507373 4.485931 8 7 0 -0.506215 7.357882 6.483810 9 7 0 3.781039 4.284455 11.992066 10 6 0 3.068726 11.728234 5.548433 11 6 0 1.501773 12.113248 4.226169 12 6 0 -0.106928 10.393143 5.136782 13 6 0 -0.065877 9.168161 4.181986 14 6 0 -1.361321 8.310562 4.364271 15 6 0 -1.360252 7.093003 3.428837 16 6 0 -1.492469 7.854034 5.793640 17 6 0 -2.205972 7.239943 8.036165 18 6 0 -0.887107 7.011711 7.763652 19 6 0 2.993958 4.749281 11.278838 20 6 0 0.112633 6.436726 8.682845 21 6 0 -0.104834 6.412660 10.065342 22 6 0 0.834281 5.857819 10.919757 23 6 0 2.016935 5.323378 10.396755 24 6 0 2.249895 5.351635 9.017933 25 6 0 1.301817 5.905284 8.171679 26 6 0 0.050674 9.656706 2.740777 27 6 0 1.176480 9.341472 1.982422 28 6 0 1.295307 9.822055 0.688311 29 6 0 0.326975 10.619199 0.100287 30 6 0 -0.801763 10.940558 0.845817 31 6 0 -0.918492 10.458262 2.137920 32 1 0 4.028411 11.781718 6.042101 33 1 0 0.857915 12.485116 3.442036 34 1 0 0.938960 7.978530 5.313698 35 1 0 -2.220448 8.942257 4.126646 36 1 0 -2.753887 7.027074 8.941798 37 1 0 -1.006048 6.846849 10.484557 38 1 0 0.661451 5.844425 11.989768 39 1 0 3.168334 4.939321 8.616005 40 1 0 1.476616 5.924581 7.102459 41 1 0 1.956735 8.728798 2.413422 42 1 0 0.456138 10.978337 -0.913418 43 1 0 -1.591121 11.560449 0.437682 44 1 0 -0.943942 11.045957 4.885515 45 1 0 -0.221667 10.056378 6.167667 46 1 0 -0.473677 6.482268 3.610619 47 1 0 -2.250298 6.481977 3.596790 48 1 0 -1.354225 7.413455 2.384611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886445 0.000000 3 F 8.726441 5.419547 0.000000 4 O 4.656053 4.243229 4.784641 0.000000 5 N 5.459576 3.888389 5.519186 2.832978 0.000000 6 N 5.960147 5.195731 6.135333 3.098918 1.351924 7 N 7.649171 5.320074 5.424893 4.431718 2.190402 8 N 2.553791 5.242017 7.434835 2.780604 4.359849 9 N 9.350756 12.650799 13.168958 9.009434 10.095274 10 C 7.239744 5.847021 6.033074 4.034626 2.081782 11 C 6.608365 4.013613 5.061408 3.746284 1.345861 12 C 4.091771 3.024442 5.797186 2.419668 1.445402 13 C 4.033890 2.886154 4.877742 1.402122 2.487120 14 C 2.847314 2.997602 5.891650 2.439632 3.844843 15 C 3.720379 3.815115 5.636190 2.944713 5.042362 16 C 1.735116 4.209534 7.182103 2.950092 4.268556 17 C 1.718879 6.304903 9.546345 4.999040 5.921714 18 C 2.540449 6.319909 8.804312 4.095517 5.323778 19 C 8.194164 11.537928 12.271652 7.979231 9.101571 20 C 3.987054 7.603540 9.503055 4.766110 6.015184 21 C 4.706208 8.672677 10.838113 6.074566 6.981116 22 C 6.080259 9.898012 11.634336 6.957540 7.881503 23 C 6.762722 10.174960 11.228923 6.763092 7.935213 24 C 6.292410 9.285170 9.945507 5.617215 7.098103 25 C 4.975429 7.970403 9.011714 4.487534 6.090129 26 C 5.259651 2.375616 3.621336 2.354912 2.986448 27 C 6.427764 3.624194 2.346234 2.640918 3.600631 28 C 7.597046 4.077291 1.342262 4.025414 4.604507 29 C 7.835342 3.615372 2.349358 4.938395 5.082570 30 C 6.912110 2.342802 3.606433 4.791334 4.665601 31 C 5.588155 1.356026 4.063822 3.681328 3.656167 32 H 8.031814 6.922009 6.678356 4.766088 3.123132 33 H 6.782295 3.395255 4.818208 4.214583 2.134649 34 H 4.155580 4.786573 5.732838 0.972482 3.190445 35 H 2.843415 2.271451 6.225974 3.355773 4.121953 36 H 2.455862 7.214272 10.624907 6.061839 6.846692 37 H 4.433987 8.670263 11.353869 6.571965 7.222929 38 H 6.780589 10.751073 12.671875 7.974063 8.718118 39 H 7.115265 9.735202 9.797380 5.807173 7.434000 40 H 4.912885 7.366754 8.021939 3.651021 5.615935 41 H 6.573622 4.512091 2.588929 2.240879 3.710262 42 H 8.869805 4.502199 2.592352 5.981275 6.044436 43 H 7.347684 2.554067 4.505232 5.760738 5.401310 44 H 4.135068 2.330443 6.127799 3.358909 2.077031 45 H 3.528559 3.861679 6.737914 2.719159 2.041216 46 H 4.214372 4.655912 5.523099 2.601618 5.155403 47 H 3.473387 4.392203 6.613763 3.931067 5.953212 48 H 4.613671 3.484717 4.916329 3.335426 5.240008 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441843 6.403642 0.000000 9 N 9.104492 11.182804 7.626755 0.000000 10 C 1.319753 1.359458 5.723208 9.871051 0.000000 11 C 2.204434 1.319379 5.634045 11.260294 2.086135 12 C 2.432263 3.600478 3.344657 9.971323 3.469394 13 C 3.305754 4.368186 2.961317 9.982319 4.271637 14 C 4.623502 5.865001 2.476137 10.041747 5.719094 15 C 5.743364 6.869811 3.183143 10.375438 6.752325 16 C 4.730889 6.420687 1.301997 8.886634 5.989494 17 C 6.040605 8.046836 2.304971 7.760693 7.359076 18 C 5.239323 7.352340 1.379460 6.863599 6.542278 19 C 8.177768 10.315001 6.484467 1.159420 9.030444 20 C 5.602569 7.831825 2.463180 5.388916 6.823714 21 C 6.480063 8.736895 3.725846 4.831308 7.663503 22 C 7.191396 9.445579 4.870806 3.508376 8.264723 23 C 7.127153 9.330678 5.081007 2.595466 8.101523 24 C 6.334624 8.483974 4.247700 3.511231 7.305404 25 C 5.522197 7.695646 2.868435 4.834148 6.626472 26 C 4.020073 4.286160 4.427755 11.329742 4.613328 27 C 4.367149 4.326177 5.198902 11.513041 4.689739 28 C 5.435720 4.868489 6.550225 12.830384 5.513557 29 C 6.128900 5.347149 7.216631 13.909492 6.199149 30 C 5.887664 5.310905 6.686544 13.767521 6.141311 31 C 4.901481 4.801190 5.354352 12.542156 5.398364 32 H 2.098379 2.150394 6.350454 9.574561 1.080539 33 H 3.232474 2.146916 6.115698 12.202397 3.146023 34 H 3.212619 4.941372 1.960331 8.143967 4.318713 35 H 5.104875 6.114242 3.317387 10.935164 6.144795 36 H 6.909157 8.944463 3.347114 7.715657 8.216974 37 H 6.837606 9.056030 4.064106 5.635126 8.049659 38 H 8.006588 10.246813 5.828342 3.487885 9.050137 39 H 6.605212 8.632596 4.888559 3.493143 7.450453 40 H 5.141955 7.194439 2.523628 5.648774 6.215481 41 H 4.151492 4.379131 4.951120 10.715908 4.478998 42 H 7.066634 6.056300 8.291731 14.913569 7.010240 43 H 6.685235 5.999178 7.442731 14.673240 6.918243 44 H 3.256683 3.977608 4.043272 10.887903 4.123889 45 H 2.505026 4.191723 2.731812 9.124712 3.742357 46 H 5.631636 6.881579 3.003829 9.653064 6.619962 47 H 6.647470 7.870034 3.484812 10.568197 7.721666 48 H 6.080338 6.861173 4.186363 11.334230 6.941872 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336617 1.553673 0.000000 14 C 4.762016 2.550965 1.564250 0.000000 15 C 5.833505 3.921584 2.559086 1.535411 0.000000 16 C 5.437219 2.966187 2.521809 1.506226 2.487759 17 C 7.211973 4.770229 4.811728 3.916947 4.686609 18 C 6.651783 4.352381 4.260637 3.669835 4.361318 19 C 10.305085 8.899075 8.902494 8.914170 9.277645 20 C 7.349461 5.317519 5.267858 4.932939 5.495879 21 C 8.317081 6.335216 6.496782 6.138649 6.788383 22 C 9.185863 7.409309 7.560834 7.335600 7.902882 23 C 9.189334 7.607932 7.598935 7.531717 7.942849 24 C 8.321064 6.784892 6.581418 6.591867 6.877755 25 C 7.358386 5.597861 5.332410 5.232019 5.567031 26 C 3.216625 2.511577 1.526219 2.538024 3.006112 27 C 3.580916 3.564145 2.532108 3.629933 3.685477 28 C 4.220027 4.699074 3.806070 4.780687 4.691503 29 C 4.542602 5.060203 4.349726 5.134365 5.134203 30 C 4.255380 4.381191 3.848758 4.428261 4.667717 31 C 3.599645 3.107418 2.563107 3.124955 3.631333 32 H 3.129124 4.455195 5.201336 6.626707 7.605977 33 H 1.080603 2.859970 3.521804 4.816889 5.830550 34 H 4.312235 2.637335 1.925017 2.510568 3.102134 35 H 4.890810 2.755434 2.167088 1.092521 2.155600 36 H 8.137382 5.728436 5.870730 4.953821 5.686766 37 H 8.555206 6.479454 6.781947 6.302902 7.068892 38 H 10.013878 8.261033 8.516906 8.265691 8.884580 39 H 8.573991 7.250966 6.928473 7.068259 7.214787 40 H 6.824462 5.132207 4.629175 4.609172 4.786285 41 H 3.866205 3.800715 2.722466 3.871722 3.835270 42 H 5.366258 6.104458 5.432530 6.186612 6.103300 43 H 4.921810 5.064284 4.697789 5.102222 5.381299 44 H 2.748703 1.090823 2.189079 2.815721 4.233328 45 H 3.312156 1.090551 2.180855 2.756614 4.192750 46 H 5.999104 4.214099 2.776110 2.167617 1.091814 47 H 6.795982 4.718351 3.511372 2.173253 1.092585 48 H 5.799666 4.243670 2.823011 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226414 1.365928 0.000000 19 C 7.736596 6.614953 5.704190 0.000000 20 C 3.596195 2.537574 1.474789 4.229502 0.000000 21 C 4.717047 3.035908 2.503715 3.720473 1.399704 22 C 5.972915 4.412313 3.775665 2.453976 2.420679 23 C 6.317341 5.203705 4.268156 1.436048 2.793456 24 C 5.537450 4.938049 3.764287 2.455230 2.420247 25 C 4.154603 3.755564 2.486373 3.722113 1.399242 26 C 3.866638 6.242943 5.753669 10.278338 6.758719 27 C 4.884787 7.246048 6.565729 10.526861 7.380039 28 C 6.140781 8.539158 7.919686 11.864979 8.761948 29 C 6.585650 8.989625 8.556585 12.904602 9.549834 30 C 5.872364 8.207768 7.956102 12.711701 9.085132 31 C 4.525012 6.841380 6.597618 11.465431 7.750613 32 H 6.780010 7.966903 7.062508 8.828855 7.132726 33 H 5.700987 7.616118 7.188854 11.217009 8.037694 34 H 2.481469 4.224682 3.204923 7.087592 3.796198 35 H 2.119682 4.264086 4.328120 9.794128 5.699114 36 H 3.490837 1.079674 2.207518 6.609677 2.938113 37 H 4.822419 2.754807 2.728488 4.585926 2.160050 38 H 6.860751 5.079425 4.649800 2.673079 3.404081 39 H 6.179351 5.874712 4.633347 2.675295 3.403527 40 H 3.775084 4.020378 2.684439 4.596282 2.149502 41 H 4.907963 7.152626 6.297681 9.772819 6.925313 42 H 7.651337 10.057707 9.634831 13.924539 10.622263 43 H 6.514102 8.762521 8.651965 13.599472 9.855862 44 H 3.363621 5.099516 4.956011 9.799478 6.064740 45 H 2.570049 3.919319 3.501425 8.039254 4.420380 46 H 2.772231 4.812523 4.207009 8.592399 5.106203 47 H 2.698703 4.503835 4.416067 9.461412 5.608336 48 H 3.440160 5.718010 5.414211 10.252404 6.540139 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424277 1.398649 0.000000 25 C 2.412894 2.787970 2.408521 1.386191 0.000000 26 C 8.012320 9.052144 9.014317 7.922935 6.718126 27 C 8.692140 9.598380 9.362288 8.159009 7.080254 28 C 10.075370 10.982268 10.724399 9.501500 8.446415 29 C 10.825145 11.831697 11.701237 10.534196 9.397802 30 C 10.295009 11.401541 11.433205 10.360123 9.134948 31 C 8.937167 10.067619 10.158352 9.135146 7.878173 32 H 7.880162 8.311833 8.044824 7.305112 6.819229 33 H 9.037133 9.991893 10.049971 9.160501 8.115463 34 H 5.110731 5.994687 5.835180 4.726572 3.549376 35 H 6.792849 8.061730 8.388442 7.536659 6.163752 36 H 2.942336 4.260802 5.270695 5.277379 4.277877 37 H 1.084641 2.134102 3.386310 3.871410 3.400322 38 H 2.147906 1.083962 2.155578 3.405554 3.871896 39 H 3.871038 3.405688 2.155061 1.084011 2.148115 40 H 3.393801 3.871540 3.392017 2.143658 1.083586 41 H 8.256297 9.047661 8.679523 7.423661 6.446601 42 H 11.903498 12.899098 12.741062 11.554613 10.439828 43 H 11.018195 12.176883 12.292366 11.266032 10.008231 44 H 7.000154 8.154198 8.478707 7.726758 6.501448 45 H 5.336872 6.428475 6.730365 6.030526 4.854755 46 H 6.465628 7.451456 7.321053 6.159158 4.928342 47 H 6.815422 7.970574 8.111174 7.135698 5.820627 48 H 7.845776 8.947529 8.940223 7.825710 6.543645 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428308 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721587 2.393541 1.384112 32 H 5.588990 5.528951 6.322436 7.096283 7.144193 33 H 3.023790 3.480582 3.855672 3.864043 3.446816 34 H 3.197694 3.607135 4.991971 5.875995 5.636105 35 H 2.754826 4.036854 4.995671 5.051046 4.095084 36 H 7.296109 8.320886 9.608744 10.028330 9.201688 37 H 8.305304 9.125396 10.493546 11.128371 10.474038 38 H 10.022493 10.613273 11.997760 12.816790 12.340956 39 H 8.154252 8.206755 9.497244 10.623173 10.590199 40 H 5.914925 6.162791 7.507628 8.508321 8.336462 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378801 2.163071 1.083478 44 H 2.742113 3.978619 4.912097 4.969483 4.043573 45 H 3.460850 4.470143 5.690295 6.118078 5.425898 46 H 3.332960 3.680909 4.777381 5.484312 5.256246 47 H 4.013245 4.746125 5.673332 5.998706 5.435536 48 H 2.670725 3.206786 3.962173 4.280347 3.887616 31 32 33 34 35 31 C 0.000000 32 H 6.439411 0.000000 33 H 2.994074 4.160186 0.000000 34 H 4.436751 4.953737 4.880471 0.000000 35 H 2.819289 7.125991 4.743085 3.509946 0.000000 36 H 7.838015 8.775788 8.548843 5.263602 5.209432 37 H 9.094851 8.332713 9.212030 5.639285 6.803568 38 H 10.992844 9.053320 10.825945 7.014365 8.929199 39 H 9.440680 7.360917 9.436472 5.011200 8.075692 40 H 7.137047 6.476270 7.538043 2.776229 5.624065 41 H 3.366583 5.174888 4.046650 3.163917 4.519907 42 H 3.386850 7.860394 4.626207 6.928848 6.059041 43 H 2.134961 7.939623 3.984838 6.557971 4.567213 44 H 2.809860 5.157841 2.720569 3.624606 2.575054 45 H 4.109250 4.588652 3.807010 2.528590 3.066294 46 H 4.263241 7.366483 6.151076 2.671109 3.060888 47 H 4.439915 8.572571 6.761849 3.919031 2.516866 48 H 3.085704 7.837839 5.633246 3.762653 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338274 0.000000 38 H 4.727929 2.459892 0.000000 39 H 6.287890 4.955362 4.299529 0.000000 40 H 4.742976 4.295670 4.955473 2.474565 0.000000 41 H 8.228337 8.801308 10.084829 7.368863 5.484634 42 H 11.092431 12.211511 13.888535 11.603259 9.530798 43 H 9.706880 11.113057 13.084254 11.548883 9.251663 44 H 5.990055 6.998974 8.950063 8.253386 6.082963 45 H 4.825415 5.436163 7.239980 6.608384 4.563962 46 H 5.823886 6.904155 8.479711 6.379563 4.038267 47 H 5.396281 7.008752 8.906561 7.545453 5.146871 48 H 6.716029 8.127200 9.939006 8.087345 5.699867 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521030 0.000000 44 H 4.460314 5.965938 4.524021 0.000000 45 H 4.538971 7.172948 6.080326 1.773376 0.000000 46 H 3.519529 6.445627 6.091316 4.761698 4.401848 47 H 4.914030 6.919829 6.017089 4.919074 4.847793 48 H 3.562783 5.182933 4.587397 4.429213 4.751762 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327631 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5814242321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5389734348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000015 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3093 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 909. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2807 2688. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000232 0.000000049 0.000000502 2 9 0.000000453 0.000001382 0.000000688 3 9 0.000000082 0.000000734 -0.000000184 4 8 -0.000000444 0.000000232 0.000000111 5 7 0.000000270 0.000000010 -0.000000250 6 7 0.000000313 -0.000000979 0.000001175 7 7 0.000000055 0.000000025 0.000000634 8 7 0.000000118 -0.000000039 -0.000000957 9 7 0.000000121 -0.000002308 -0.000000962 10 6 0.000000556 -0.000000229 -0.000000439 11 6 0.000000850 0.000000123 0.000001215 12 6 0.000000533 -0.000000202 -0.000000043 13 6 0.000000050 0.000000480 0.000000242 14 6 -0.000000082 0.000000420 0.000000160 15 6 -0.000000414 0.000000901 -0.000000163 16 6 0.000000475 0.000000160 0.000000764 17 6 -0.000000396 0.000000090 -0.000000193 18 6 -0.000000036 -0.000000106 -0.000000427 19 6 -0.000001076 -0.000001211 -0.000001940 20 6 -0.000000355 -0.000000645 -0.000000441 21 6 0.000000035 -0.000000901 -0.000000208 22 6 0.000000667 -0.000001645 -0.000000884 23 6 0.000000107 -0.000001530 -0.000000674 24 6 -0.000000493 -0.000000989 -0.000000092 25 6 0.000000169 -0.000001093 -0.000000831 26 6 -0.000000094 0.000000456 -0.000000081 27 6 -0.000000354 0.000000740 0.000000424 28 6 -0.000000459 0.000000882 0.000000598 29 6 -0.000000224 0.000001437 0.000000316 30 6 -0.000000130 0.000001130 0.000000900 31 6 0.000000250 0.000000738 0.000000663 32 1 0.000000686 -0.000000729 0.000000583 33 1 0.000000842 0.000000224 0.000001072 34 1 -0.000000237 -0.000000061 -0.000000560 35 1 0.000000154 0.000000384 0.000000401 36 1 -0.000000011 -0.000000248 0.000000202 37 1 -0.000000037 -0.000000794 -0.000000313 38 1 -0.000000019 -0.000001440 -0.000000841 39 1 -0.000000486 -0.000001094 -0.000001068 40 1 -0.000000454 -0.000000370 -0.000000792 41 1 -0.000000144 0.000000333 -0.000000162 42 1 -0.000000089 0.000001341 0.000000445 43 1 0.000000110 0.000001405 0.000000877 44 1 0.000000419 0.000000385 0.000000715 45 1 0.000000406 0.000000135 0.000000544 46 1 -0.000000439 0.000000539 -0.000000387 47 1 -0.000000565 0.000000859 -0.000000216 48 1 -0.000000451 0.000001020 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002308 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000900 RMS 0.000000204 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 22 23 24 25 26 27 28 29 30 21 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= -2.32D-11 DEPred=-1.76D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00026 0.00242 0.00475 0.00628 0.00740 Eigenvalues --- 0.00926 0.01013 0.01080 0.01529 0.01700 Eigenvalues --- 0.01846 0.01896 0.02019 0.02059 0.02078 Eigenvalues --- 0.02107 0.02135 0.02154 0.02180 0.02194 Eigenvalues --- 0.02206 0.02227 0.02241 0.02264 0.02283 Eigenvalues --- 0.02289 0.02372 0.02467 0.02573 0.02643 Eigenvalues --- 0.02960 0.03114 0.03509 0.04307 0.04729 Eigenvalues --- 0.05137 0.05403 0.05469 0.05604 0.05686 Eigenvalues --- 0.05952 0.06085 0.06476 0.07109 0.07429 Eigenvalues --- 0.08148 0.08471 0.08825 0.09302 0.12162 Eigenvalues --- 0.13086 0.13692 0.14376 0.14982 0.15405 Eigenvalues --- 0.15719 0.15762 0.15940 0.15982 0.15992 Eigenvalues --- 0.16005 0.16011 0.16018 0.16601 0.17480 Eigenvalues --- 0.17698 0.19048 0.20334 0.21359 0.21492 Eigenvalues --- 0.21955 0.21984 0.22644 0.22836 0.23336 Eigenvalues --- 0.23902 0.24265 0.24311 0.24700 0.24922 Eigenvalues --- 0.25126 0.25495 0.26357 0.27022 0.27584 Eigenvalues --- 0.28448 0.29500 0.29946 0.30861 0.32247 Eigenvalues --- 0.32935 0.33466 0.33853 0.34477 0.34531 Eigenvalues --- 0.34635 0.34671 0.34721 0.35080 0.35471 Eigenvalues --- 0.35503 0.35551 0.35572 0.35609 0.35703 Eigenvalues --- 0.35901 0.36152 0.36190 0.36573 0.37806 Eigenvalues --- 0.38186 0.39369 0.40308 0.42167 0.42612 Eigenvalues --- 0.43247 0.43306 0.44781 0.45638 0.46076 Eigenvalues --- 0.46413 0.46654 0.47541 0.47745 0.48306 Eigenvalues --- 0.49616 0.49833 0.50414 0.50870 0.52248 Eigenvalues --- 0.52293 0.53950 0.54492 0.55093 0.59796 Eigenvalues --- 0.65169 0.67135 1.26772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-2.23066547D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10419 0.07920 -0.01502 0.82737 0.00426 Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.126034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989270 7.925552 6.668344 2 9 0 -2.028234 10.802298 2.837144 3 9 0 2.391103 9.503506 -0.018390 4 8 0 1.075347 8.397859 4.446936 5 7 0 1.119888 11.156105 5.091830 6 7 0 2.129493 10.893415 5.951709 7 7 0 2.733819 12.507390 4.485930 8 7 0 -0.506217 7.357881 6.483811 9 7 0 3.781041 4.284461 11.992061 10 6 0 3.068729 11.728250 5.548428 11 6 0 1.501772 12.113254 4.226169 12 6 0 -0.106917 10.393140 5.136783 13 6 0 -0.065874 9.168159 4.181988 14 6 0 -1.361319 8.310563 4.364273 15 6 0 -1.360251 7.093004 3.428840 16 6 0 -1.492469 7.854038 5.793643 17 6 0 -2.205976 7.239945 8.036166 18 6 0 -0.887111 7.011710 7.763653 19 6 0 2.993957 4.749284 11.278834 20 6 0 0.112628 6.436723 8.682844 21 6 0 -0.104844 6.412647 10.065341 22 6 0 0.834274 5.857805 10.919754 23 6 0 2.016932 5.323376 10.396753 24 6 0 2.249895 5.351644 9.017933 25 6 0 1.301816 5.905292 8.171678 26 6 0 0.050677 9.656702 2.740778 27 6 0 1.176479 9.341464 1.982421 28 6 0 1.295303 9.822047 0.688309 29 6 0 0.326970 10.619193 0.100286 30 6 0 -0.801762 10.940556 0.845821 31 6 0 -0.918487 10.458263 2.137926 32 1 0 4.028413 11.781743 6.042098 33 1 0 0.857911 12.485118 3.442038 34 1 0 0.938953 7.978515 5.313693 35 1 0 -2.220444 8.942258 4.126645 36 1 0 -2.753891 7.027077 8.941799 37 1 0 -1.006061 6.846827 10.484555 38 1 0 0.661440 5.844406 11.989764 39 1 0 3.168338 4.939341 8.616004 40 1 0 1.476617 5.924599 7.102459 41 1 0 1.956735 8.728789 2.413417 42 1 0 0.456131 10.978327 -0.913420 43 1 0 -1.591121 11.560448 0.437689 44 1 0 -0.943934 11.045954 4.885525 45 1 0 -0.221647 10.056374 6.167670 46 1 0 -0.473676 6.482267 3.610621 47 1 0 -2.250297 6.481978 3.596794 48 1 0 -1.354224 7.413456 2.384614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886445 0.000000 3 F 8.726441 5.419547 0.000000 4 O 4.656054 4.243227 4.784643 0.000000 5 N 5.459582 3.888375 5.519187 2.832982 0.000000 6 N 5.960160 5.195720 6.135338 3.098929 1.351925 7 N 7.649177 5.320055 5.424913 4.431737 2.190402 8 N 2.553792 5.242014 7.434836 2.780604 4.359854 9 N 9.350754 12.650785 13.168952 9.009424 10.095267 10 C 7.239756 5.847007 6.033087 4.034645 2.081782 11 C 6.608367 4.013594 5.061421 3.746296 1.345860 12 C 4.091775 3.024435 5.797186 2.419666 1.445401 13 C 4.033892 2.886152 4.877742 1.402122 2.487120 14 C 2.847315 2.997605 5.891648 2.439631 3.844845 15 C 3.720380 3.815124 5.636184 2.944708 5.042361 16 C 1.735116 4.209533 7.182103 2.950092 4.268559 17 C 1.718878 6.304901 9.546346 4.999041 5.921722 18 C 2.540448 6.319905 8.804313 4.095517 5.323785 19 C 8.194162 11.537916 12.271647 7.979222 9.101566 20 C 3.987053 7.603535 9.503057 4.766110 6.015191 21 C 4.706207 8.672675 10.838118 6.074569 6.981130 22 C 6.080259 9.898007 11.634339 6.957540 7.881513 23 C 6.762721 10.174951 11.228922 6.763087 7.935213 24 C 6.292409 9.285158 9.945503 5.617205 7.098095 25 C 4.975428 7.970392 9.011710 4.487525 6.090123 26 C 5.259651 2.375615 3.621336 2.354912 2.986447 27 C 6.427764 3.624193 2.346234 2.640919 3.600631 28 C 7.597044 4.077290 1.342263 4.025416 4.604506 29 C 7.835339 3.615371 2.349359 4.938396 5.082568 30 C 6.912106 2.342801 3.606434 4.791333 4.665596 31 C 5.588153 1.356026 4.063822 3.681327 3.656160 32 H 8.031828 6.921996 6.678374 4.766111 3.123133 33 H 6.782292 3.395234 4.818221 4.214592 2.134648 34 H 4.155577 4.786569 5.732839 0.972481 3.190460 35 H 2.843416 2.271455 6.225969 3.355771 4.121955 36 H 2.455862 7.214269 10.624908 6.061840 6.846700 37 H 4.433985 8.670264 11.353877 6.571971 7.222950 38 H 6.780587 10.751069 12.671879 7.974064 8.718131 39 H 7.115263 9.735186 9.797370 5.807158 7.433983 40 H 4.912882 7.366738 8.021929 3.651004 5.615918 41 H 6.573626 4.512091 2.588928 2.240883 3.710265 42 H 8.869801 4.502199 2.592353 5.981276 6.044436 43 H 7.347677 2.554065 4.505233 5.760737 5.401304 44 H 4.135064 2.330437 6.127805 3.358908 2.077030 45 H 3.528571 3.861678 6.737913 2.719153 2.041214 46 H 4.214374 4.655919 5.523094 2.601613 5.155403 47 H 3.473386 4.392214 6.613757 3.931063 5.953212 48 H 4.613671 3.484728 4.916321 3.335422 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441857 6.403655 0.000000 9 N 9.104490 11.182809 7.626750 0.000000 10 C 1.319754 1.359458 5.723225 9.871058 0.000000 11 C 2.204434 1.319378 5.634051 11.260290 2.086134 12 C 2.432264 3.600478 3.344655 9.971309 3.469395 13 C 3.305761 4.368194 2.961317 9.982309 4.271646 14 C 4.623510 5.865007 2.476135 10.041739 5.719103 15 C 5.743370 6.869820 3.183140 10.375430 6.752335 16 C 4.730899 6.420694 1.301997 8.886629 5.989506 17 C 6.040620 8.046846 2.304972 7.760693 7.359092 18 C 5.239339 7.352353 1.379460 6.863597 6.542296 19 C 8.177769 10.315009 6.484462 1.159420 9.030454 20 C 5.602584 7.831841 2.463179 5.388915 6.823735 21 C 6.480086 8.736917 3.725846 4.831306 7.663531 22 C 7.191414 9.445599 4.870805 3.508374 8.264748 23 C 7.127160 9.330691 5.081005 2.595464 8.101539 24 C 6.334623 8.483980 4.247695 3.511229 7.305412 25 C 5.522199 7.695653 2.868431 4.834146 6.626482 26 C 4.020076 4.286167 4.427753 11.329732 4.613334 27 C 4.367154 4.326194 5.198902 11.513032 4.689751 28 C 5.435723 4.868503 6.550223 12.830376 5.513566 29 C 6.128901 5.347157 7.216629 13.909483 6.199153 30 C 5.887662 5.310904 6.686541 13.767510 6.141310 31 C 4.901477 4.801186 5.354348 12.542144 5.398360 32 H 2.098379 2.150395 6.350475 9.574575 1.080539 33 H 3.232474 2.146914 6.115699 12.202391 3.146021 34 H 3.212646 4.941401 1.960326 8.143961 4.318746 35 H 5.104882 6.114244 3.317386 10.935157 6.144801 36 H 6.909172 8.944471 3.347115 7.715658 8.216989 37 H 6.837636 9.056057 4.064108 5.635126 8.049693 38 H 8.006609 10.246835 5.828341 3.487885 9.050164 39 H 6.605199 8.632594 4.888552 3.493141 7.450451 40 H 5.141945 7.194436 2.523619 5.648773 6.215480 41 H 4.151501 4.379155 4.951123 10.715902 4.479017 42 H 7.066636 6.056309 8.291728 14.913561 7.010245 43 H 6.685231 5.999172 7.442726 14.673228 6.918238 44 H 3.256680 3.977604 4.043265 10.887884 4.123886 45 H 2.505022 4.191719 2.731811 9.124693 3.742353 46 H 5.631643 6.881591 3.003827 9.653056 6.619975 47 H 6.647478 7.870042 3.484808 10.568190 7.721676 48 H 6.080342 6.861180 4.186360 11.334222 6.941879 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336622 1.553672 0.000000 14 C 4.762018 2.550965 1.564250 0.000000 15 C 5.833508 3.921583 2.559085 1.535411 0.000000 16 C 5.437221 2.966186 2.521809 1.506225 2.487759 17 C 7.211977 4.770231 4.811729 3.916946 4.686607 18 C 6.651789 4.352380 4.260637 3.669834 4.361315 19 C 10.305084 8.899063 8.902485 8.914163 9.277637 20 C 7.349468 5.317517 5.267857 4.932936 5.495874 21 C 8.317095 6.335220 6.496785 6.138648 6.788378 22 C 9.185874 7.409309 7.560834 7.335597 7.902876 23 C 9.189338 7.607925 7.598930 7.531712 7.942843 24 C 8.321061 6.784877 6.581408 6.591860 6.877750 25 C 7.358384 5.597848 5.332402 5.232013 5.567026 26 C 3.216630 2.511576 1.526219 2.538022 3.006109 27 C 3.580927 3.564145 2.532108 3.629931 3.685472 28 C 4.220037 4.699073 3.806069 4.780684 4.691498 29 C 4.542608 5.060203 4.349725 5.134362 5.134198 30 C 4.255378 4.381190 3.848757 4.428257 4.667714 31 C 3.599640 3.107416 2.563105 3.124954 3.631334 32 H 3.129124 4.455196 5.201348 6.626719 7.605991 33 H 1.080602 2.859969 3.521806 4.816887 5.830550 34 H 4.312255 2.637338 1.925016 2.510559 3.102118 35 H 4.890809 2.755437 2.167088 1.092520 2.155599 36 H 8.137385 5.728438 5.870731 4.953821 5.686765 37 H 8.555225 6.479464 6.781953 6.302903 7.068887 38 H 10.013891 8.261035 8.516906 8.265688 8.884574 39 H 8.573979 7.250944 6.928458 7.068250 7.214780 40 H 6.824450 5.132184 4.629159 4.609161 4.786278 41 H 3.866221 3.800716 2.722468 3.871722 3.835267 42 H 5.366265 6.104459 5.432529 6.186609 6.103294 43 H 4.921804 5.064282 4.697787 5.102217 5.381296 44 H 2.748700 1.090823 2.189079 2.815719 4.233328 45 H 3.312152 1.090551 2.180854 2.756619 4.192752 46 H 5.999108 4.214096 2.776108 2.167618 1.091814 47 H 6.795984 4.718350 3.511371 2.173253 1.092585 48 H 5.799667 4.243669 2.823009 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614952 5.704188 0.000000 20 C 3.596193 2.537574 1.474788 4.229500 0.000000 21 C 4.717046 3.035907 2.503715 3.720471 1.399704 22 C 5.972913 4.412314 3.775664 2.453974 2.420679 23 C 6.317338 5.203706 4.268155 1.436046 2.793456 24 C 5.537446 4.938049 3.764285 2.455227 2.420246 25 C 4.154599 3.755565 2.486372 3.722111 1.399242 26 C 3.866637 6.242942 5.753668 10.278329 6.758717 27 C 4.884786 7.246048 6.565729 10.526853 7.380039 28 C 6.140779 8.539157 7.919685 11.864972 8.761948 29 C 6.585647 8.989623 8.556583 12.904595 9.549832 30 C 5.872360 8.207764 7.956099 12.711691 9.085128 31 C 4.525010 6.841377 6.597614 11.465420 7.750609 32 H 6.780025 7.966922 7.062531 8.828872 7.132752 33 H 5.700985 7.616118 7.188856 11.217004 8.037697 34 H 2.481463 4.224680 3.204922 7.087586 3.796198 35 H 2.119682 4.264086 4.328119 9.794121 5.699112 36 H 3.490837 1.079674 2.207518 6.609677 2.938113 37 H 4.822419 2.754804 2.728488 4.585926 2.160049 38 H 6.860748 5.079424 4.649799 2.673078 3.404079 39 H 6.179345 5.874712 4.633345 2.675293 3.403526 40 H 3.775077 4.020377 2.684436 4.596281 2.149501 41 H 4.907965 7.152630 6.297685 9.772814 6.925317 42 H 7.651334 10.057703 9.634830 13.924532 10.622262 43 H 6.514097 8.762514 8.651959 13.599460 9.855857 44 H 3.363614 5.099509 4.956004 9.799461 6.064731 45 H 2.570053 3.919326 3.501426 8.039236 4.420375 46 H 2.772233 4.812523 4.207007 8.592391 5.106199 47 H 2.698703 4.503832 4.416062 9.461404 5.608330 48 H 3.440160 5.718008 5.414208 10.252396 6.540134 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408521 1.386191 0.000000 26 C 8.012322 9.052143 9.014312 7.922926 6.718118 27 C 8.692144 9.598381 9.362285 8.159002 7.080247 28 C 10.075374 10.982269 10.724396 9.501493 8.446409 29 C 10.825147 11.831697 11.701233 10.534188 9.397795 30 C 10.295009 11.401539 11.433199 10.360113 9.134939 31 C 8.937166 10.067616 10.158345 9.135135 7.878164 32 H 7.880196 8.311865 8.044848 7.305128 6.819246 33 H 9.037143 9.991900 10.049971 9.160495 8.115458 34 H 5.110735 5.994689 5.835178 4.726565 3.549367 35 H 6.792850 8.061729 8.388439 7.536652 6.163747 36 H 2.942333 4.260802 5.270696 5.277381 4.277879 37 H 1.084641 2.134103 3.386311 3.871409 3.400321 38 H 2.147904 1.083961 2.155578 3.405552 3.871894 39 H 3.871037 3.405686 2.155060 1.084010 2.148113 40 H 3.393800 3.871539 3.392017 2.143660 1.083586 41 H 8.256304 9.047665 8.679522 7.423656 6.446598 42 H 11.903501 12.899099 12.741058 11.554606 10.439822 43 H 11.018193 12.176879 12.292358 11.266021 10.008220 44 H 7.000150 8.154191 8.478694 7.726739 6.501431 45 H 5.336875 6.428473 6.730353 6.030506 4.854738 46 H 6.465624 7.451450 7.321047 6.159153 4.928338 47 H 6.815415 7.970566 8.111168 7.135694 5.820622 48 H 7.845772 8.947524 8.940217 7.825704 6.543639 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442497 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588999 5.528967 6.322449 7.096290 7.144193 33 H 3.023794 3.480593 3.855682 3.864050 3.446815 34 H 3.197692 3.607135 4.991971 5.875994 5.636102 35 H 2.754823 4.036850 4.995665 5.051040 4.095077 36 H 7.296108 8.320887 9.608743 10.028328 9.201684 37 H 8.305310 9.125403 10.493553 11.128376 10.474041 38 H 10.022493 10.613275 11.997762 12.816791 12.340955 39 H 8.154237 8.206742 9.497232 10.623160 10.590185 40 H 5.914909 6.162778 7.507615 8.508308 8.336447 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163020 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742117 3.978624 4.912102 4.969490 4.043578 45 H 3.460850 4.470141 5.690294 6.118079 5.425899 46 H 3.332958 3.680904 4.777376 5.484308 5.256243 47 H 4.013242 4.746120 5.673326 5.998701 5.435533 48 H 2.670721 3.206780 3.962166 4.280341 3.887613 31 32 33 34 35 31 C 0.000000 32 H 6.439409 0.000000 33 H 2.994067 4.160185 0.000000 34 H 4.436748 4.953775 4.880485 0.000000 35 H 2.819285 7.125999 4.743081 3.509939 0.000000 36 H 7.838013 8.775806 8.548842 5.263601 5.209433 37 H 9.094853 8.332752 9.212044 5.639292 6.803570 38 H 10.992842 9.053353 10.825954 7.014368 8.929198 39 H 9.440664 7.360923 9.436458 5.011187 8.075683 40 H 7.137031 6.476277 7.538029 2.776209 5.624055 41 H 3.366583 5.174912 4.046663 3.163920 4.519906 42 H 3.386850 7.860402 4.626215 6.928847 6.059034 43 H 2.134960 7.939618 3.984832 6.557967 4.567206 44 H 2.809862 5.157837 2.720568 3.624606 2.575056 45 H 4.109250 4.588647 3.807008 2.528590 3.066305 46 H 4.263242 7.366501 6.151078 2.671091 3.060888 47 H 4.439916 8.572586 6.761848 3.919015 2.516865 48 H 3.085705 7.837851 5.633245 3.762639 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338267 0.000000 38 H 4.727926 2.459891 0.000000 39 H 6.287892 4.955360 4.299527 0.000000 40 H 4.742977 4.295669 4.955472 2.474565 0.000000 41 H 8.228341 8.801318 10.084834 7.368852 5.484624 42 H 11.092429 12.211516 13.888537 11.603247 9.530785 43 H 9.706873 11.113057 13.084251 11.548868 9.251647 44 H 5.990049 6.998976 8.950058 8.253361 6.082938 45 H 4.825422 5.436175 7.239980 6.608356 4.563934 46 H 5.823887 6.904151 8.479704 6.379557 4.038262 47 H 5.396279 7.008744 8.906552 7.545449 5.146867 48 H 6.716028 8.127197 9.939000 8.087337 5.699860 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460319 5.965946 4.524025 0.000000 45 H 4.538969 7.172950 6.080327 1.773376 0.000000 46 H 3.519524 6.445622 6.091314 4.761697 4.401847 47 H 4.914026 6.919822 6.017085 4.919074 4.847796 48 H 3.562777 5.182926 4.587395 4.429214 4.751763 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5814574979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5390067110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000014 0.000000 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2417 616. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3643 3539. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000088 0.000000349 0.000000081 2 9 0.000000123 0.000001012 0.000000709 3 9 -0.000000406 0.000000905 0.000000135 4 8 0.000000010 -0.000000001 -0.000000120 5 7 0.000000798 -0.000000115 0.000000827 6 7 0.000000440 -0.000000334 0.000000304 7 7 0.000000857 0.000000003 0.000000607 8 7 -0.000000260 0.000000010 -0.000000123 9 7 -0.000000294 -0.000001973 -0.000001356 10 6 0.000000308 -0.000000836 0.000000571 11 6 0.000000458 0.000000144 0.000000495 12 6 0.000000217 0.000000212 0.000000722 13 6 0.000000110 0.000000196 0.000000094 14 6 -0.000000199 0.000000559 0.000000184 15 6 -0.000000455 0.000000715 -0.000000152 16 6 -0.000000140 0.000000057 -0.000000140 17 6 -0.000000045 -0.000000116 0.000000107 18 6 -0.000000048 -0.000000289 -0.000000356 19 6 0.000000175 -0.000002148 -0.000000643 20 6 -0.000000013 -0.000000669 -0.000000427 21 6 0.000000019 -0.000000854 -0.000000300 22 6 -0.000000454 -0.000000995 -0.000000452 23 6 -0.000000142 -0.000001210 -0.000001046 24 6 -0.000000197 -0.000001113 -0.000001387 25 6 -0.000000216 -0.000000835 -0.000000704 26 6 0.000000082 0.000000768 0.000000482 27 6 -0.000000119 0.000000622 0.000000090 28 6 -0.000000146 0.000000850 0.000000038 29 6 -0.000000064 0.000001169 0.000000552 30 6 0.000000106 0.000001262 0.000000551 31 6 0.000000030 0.000000999 0.000000367 32 1 0.000000580 -0.000000800 0.000000323 33 1 0.000000438 0.000000384 0.000000710 34 1 0.000000018 -0.000000016 -0.000000121 35 1 -0.000000125 0.000000679 0.000000386 36 1 0.000000053 -0.000000235 -0.000000048 37 1 0.000000183 -0.000000907 -0.000000212 38 1 0.000000076 -0.000001514 -0.000000509 39 1 -0.000000290 -0.000001292 -0.000001088 40 1 -0.000000260 -0.000000647 -0.000000620 41 1 -0.000000279 0.000000355 -0.000000053 42 1 -0.000000134 0.000001401 0.000000559 43 1 0.000000105 0.000001490 0.000000831 44 1 0.000000307 0.000000348 0.000000620 45 1 0.000000238 0.000000005 0.000000284 46 1 -0.000000580 0.000000595 -0.000000393 47 1 -0.000000487 0.000000879 -0.000000253 48 1 -0.000000466 0.000000934 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002148 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000494 RMS 0.000000113 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= 8.78D-11 DEPred=-4.13D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00021 0.00241 0.00435 0.00592 0.00750 Eigenvalues --- 0.00937 0.00969 0.01202 0.01552 0.01751 Eigenvalues --- 0.01811 0.01907 0.01970 0.02046 0.02071 Eigenvalues --- 0.02120 0.02140 0.02147 0.02157 0.02179 Eigenvalues --- 0.02206 0.02228 0.02240 0.02256 0.02271 Eigenvalues --- 0.02307 0.02329 0.02383 0.02628 0.02691 Eigenvalues --- 0.03066 0.03143 0.03457 0.04315 0.04643 Eigenvalues --- 0.05032 0.05301 0.05378 0.05561 0.05659 Eigenvalues --- 0.05867 0.06089 0.06250 0.06697 0.07610 Eigenvalues --- 0.08017 0.08619 0.08942 0.09619 0.12182 Eigenvalues --- 0.13178 0.13612 0.14537 0.14746 0.15204 Eigenvalues --- 0.15414 0.15759 0.15919 0.15970 0.16000 Eigenvalues --- 0.16002 0.16007 0.16017 0.16491 0.17302 Eigenvalues --- 0.17915 0.18927 0.20637 0.21379 0.21549 Eigenvalues --- 0.21875 0.21990 0.22491 0.22822 0.23464 Eigenvalues --- 0.23858 0.23970 0.24479 0.24524 0.24768 Eigenvalues --- 0.25058 0.25089 0.26259 0.27209 0.27294 Eigenvalues --- 0.28294 0.29141 0.30468 0.31013 0.32697 Eigenvalues --- 0.32827 0.33440 0.34174 0.34441 0.34536 Eigenvalues --- 0.34667 0.34765 0.34945 0.35309 0.35363 Eigenvalues --- 0.35492 0.35515 0.35565 0.35583 0.35692 Eigenvalues --- 0.35809 0.36095 0.36212 0.36766 0.37913 Eigenvalues --- 0.38442 0.38793 0.40313 0.41475 0.42073 Eigenvalues --- 0.42964 0.44042 0.45318 0.45706 0.45901 Eigenvalues --- 0.46199 0.46639 0.47190 0.48233 0.48424 Eigenvalues --- 0.48864 0.49055 0.50298 0.51517 0.52098 Eigenvalues --- 0.53005 0.53722 0.54892 0.56042 0.60389 Eigenvalues --- 0.66009 0.66431 1.27061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-9.02514152D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.01944 0.06773 0.15235 0.03544 0.76392 Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.326561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989264 7.925561 6.668350 2 9 0 -2.028231 10.802302 2.837142 3 9 0 2.391105 9.503496 -0.018389 4 8 0 1.075351 8.397865 4.446940 5 7 0 1.119880 11.156114 5.091826 6 7 0 2.129490 10.893426 5.951700 7 7 0 2.733805 12.507406 4.485921 8 7 0 -0.506214 7.357882 6.483814 9 7 0 3.781033 4.284433 11.992057 10 6 0 3.068722 11.728264 5.548416 11 6 0 1.501758 12.113266 4.226164 12 6 0 -0.106921 10.393144 5.136781 13 6 0 -0.065872 9.168161 4.181989 14 6 0 -1.361316 8.310562 4.364275 15 6 0 -1.360245 7.093001 3.428844 16 6 0 -1.492466 7.854039 5.793646 17 6 0 -2.205971 7.239955 8.036172 18 6 0 -0.887107 7.011715 7.763657 19 6 0 2.993951 4.749263 11.278832 20 6 0 0.112630 6.436724 8.682847 21 6 0 -0.104841 6.412647 10.065344 22 6 0 0.834274 5.857800 10.919756 23 6 0 2.016929 5.323365 10.396753 24 6 0 2.249892 5.351634 9.017932 25 6 0 1.301815 5.905288 8.171680 26 6 0 0.050679 9.656702 2.740779 27 6 0 1.176481 9.341461 1.982422 28 6 0 1.295306 9.822041 0.688309 29 6 0 0.326976 10.619189 0.100286 30 6 0 -0.801757 10.940555 0.845819 31 6 0 -0.918484 10.458264 2.137924 32 1 0 4.028408 11.781760 6.042082 33 1 0 0.857892 12.485129 3.442037 34 1 0 0.938958 7.978523 5.313698 35 1 0 -2.220444 8.942254 4.126646 36 1 0 -2.753886 7.027089 8.941806 37 1 0 -1.006057 6.846831 10.484559 38 1 0 0.661440 5.844398 11.989766 39 1 0 3.168333 4.939326 8.616002 40 1 0 1.476616 5.924594 7.102460 41 1 0 1.956734 8.728783 2.413419 42 1 0 0.456138 10.978322 -0.913421 43 1 0 -1.591113 11.560450 0.437686 44 1 0 -0.943941 11.045953 4.885520 45 1 0 -0.221651 10.056381 6.167669 46 1 0 -0.473669 6.482267 3.610628 47 1 0 -2.250290 6.481974 3.596798 48 1 0 -1.354217 7.413451 2.384618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886448 0.000000 3 F 8.726439 5.419547 0.000000 4 O 4.656053 4.243228 4.784642 0.000000 5 N 5.459576 3.888365 5.519190 2.832985 0.000000 6 N 5.960156 5.195711 6.135333 3.098926 1.351925 7 N 7.649171 5.320041 5.424917 4.431740 2.190402 8 N 2.553792 5.242020 7.434835 2.780605 4.359860 9 N 9.350754 12.650795 13.168954 9.009430 10.095292 10 C 7.239751 5.846994 6.033082 4.034643 2.081782 11 C 6.608360 4.013580 5.061430 3.746301 1.345861 12 C 4.091769 3.024431 5.797188 2.419667 1.445401 13 C 4.033890 2.886153 4.877742 1.402122 2.487121 14 C 2.847315 2.997612 5.891647 2.439631 3.844845 15 C 3.720384 3.815132 5.636181 2.944709 5.042362 16 C 1.735117 4.209538 7.182102 2.950092 4.268559 17 C 1.718878 6.304904 9.546344 4.999041 5.921719 18 C 2.540448 6.319910 8.804311 4.095518 5.323789 19 C 8.194162 11.537925 12.271649 7.979228 9.101589 20 C 3.987052 7.603540 9.503055 4.766111 6.015200 21 C 4.706206 8.672681 10.838117 6.074570 6.981139 22 C 6.080258 9.898014 11.634339 6.957543 7.881528 23 C 6.762720 10.174958 11.228922 6.763090 7.935232 24 C 6.292408 9.285165 9.945502 5.617209 7.098114 25 C 4.975427 7.970398 9.011708 4.487529 6.090138 26 C 5.259650 2.375616 3.621336 2.354912 2.986445 27 C 6.427762 3.624194 2.346234 2.640918 3.600634 28 C 7.597044 4.077290 1.342263 4.025415 4.604507 29 C 7.835340 3.615372 2.349358 4.938395 5.082564 30 C 6.912108 2.342801 3.606434 4.791333 4.665589 31 C 5.588155 1.356026 4.063822 3.681328 3.656153 32 H 8.031824 6.921983 6.678364 4.766106 3.123132 33 H 6.782283 3.395218 4.818239 4.214600 2.134648 34 H 4.155576 4.786571 5.732838 0.972481 3.190462 35 H 2.843415 2.271463 6.225970 3.355772 4.121955 36 H 2.455862 7.214273 10.624906 6.061840 6.846697 37 H 4.433985 8.670270 11.353876 6.571972 7.222957 38 H 6.780586 10.751077 12.671880 7.974067 8.718146 39 H 7.115262 9.735193 9.797370 5.807164 7.434005 40 H 4.912882 7.366744 8.021928 3.651009 5.615933 41 H 6.573622 4.512091 2.588929 2.240881 3.710272 42 H 8.869802 4.502199 2.592353 5.981275 6.044432 43 H 7.347681 2.554065 4.505233 5.760737 5.401295 44 H 4.135055 2.330430 6.127808 3.358908 2.077030 45 H 3.528563 3.861675 6.737915 2.719154 2.041215 46 H 4.214378 4.655926 5.523090 2.601614 5.155405 47 H 3.473393 4.392223 6.613753 3.931064 5.953213 48 H 4.613675 3.484736 4.916317 3.335422 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441864 6.403662 0.000000 9 N 9.104520 11.182846 7.626750 0.000000 10 C 1.319753 1.359458 5.723231 9.871095 0.000000 11 C 2.204434 1.319378 5.634058 11.260320 2.086133 12 C 2.432264 3.600478 3.344659 9.971326 3.469394 13 C 3.305757 4.368194 2.961319 9.982316 4.271643 14 C 4.623509 5.865007 2.476135 10.041740 5.719101 15 C 5.743368 6.869820 3.183138 10.375423 6.752332 16 C 4.730900 6.420695 1.301997 8.886629 5.989506 17 C 6.040620 8.046844 2.304972 7.760692 7.359092 18 C 5.239344 7.352358 1.379460 6.863597 6.542302 19 C 8.177797 10.315042 6.484462 1.159420 9.030488 20 C 5.602596 7.831853 2.463178 5.388915 6.823748 21 C 6.480099 8.736930 3.725846 4.831307 7.663545 22 C 7.191432 9.445619 4.870805 3.508376 8.264769 23 C 7.127183 9.330717 5.081004 2.595465 8.101566 24 C 6.334646 8.484006 4.247695 3.511229 7.305439 25 C 5.522217 7.695672 2.868430 4.834146 6.626502 26 C 4.020069 4.286164 4.427755 11.329738 4.613327 27 C 4.367149 4.326196 5.198901 11.513037 4.689746 28 C 5.435716 4.868503 6.550224 12.830380 5.513559 29 C 6.128892 5.347148 7.216631 13.909488 6.199141 30 C 5.887652 5.310890 6.686544 13.767517 6.141295 31 C 4.901468 4.801175 5.354352 12.542152 5.398348 32 H 2.098379 2.150394 6.350482 9.574618 1.080539 33 H 3.232474 2.146914 6.115706 12.202418 3.146021 34 H 3.212643 4.941403 1.960328 8.143966 4.318744 35 H 5.104881 6.114242 3.317387 10.935159 6.144799 36 H 6.909172 8.944469 3.347115 7.715656 8.216988 37 H 6.837646 9.056066 4.064109 5.635127 8.049703 38 H 8.006628 10.246856 5.828341 3.487887 9.050186 39 H 6.605226 8.632625 4.888552 3.493141 7.450483 40 H 5.141963 7.194456 2.523619 5.648772 6.215500 41 H 4.151500 4.379165 4.951120 10.715905 4.479019 42 H 7.066626 6.056299 8.291730 14.913565 7.010232 43 H 6.685219 5.999154 7.442731 14.673236 6.918221 44 H 3.256682 3.977604 4.043268 10.887901 4.123886 45 H 2.505026 4.191720 2.731816 9.124711 3.742355 46 H 5.631641 6.881593 3.003824 9.653047 6.619973 47 H 6.647476 7.870042 3.484806 10.568179 7.721675 48 H 6.080339 6.861179 4.186359 11.334215 6.941875 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336624 1.553672 0.000000 14 C 4.762019 2.550965 1.564250 0.000000 15 C 5.833510 3.921583 2.559085 1.535411 0.000000 16 C 5.437222 2.966185 2.521809 1.506225 2.487760 17 C 7.211974 4.770228 4.811728 3.916946 4.686610 18 C 6.651793 4.352382 4.260637 3.669834 4.361315 19 C 10.305111 8.899078 8.902492 8.914164 9.277631 20 C 7.349478 5.317522 5.267859 4.932936 5.495872 21 C 8.317105 6.335226 6.496787 6.138648 6.788376 22 C 9.185890 7.409318 7.560837 7.335598 7.902872 23 C 9.189359 7.607936 7.598934 7.531712 7.942837 24 C 8.321083 6.784889 6.581413 6.591859 6.877743 25 C 7.358401 5.597857 5.332405 5.232012 5.567020 26 C 3.216630 2.511576 1.526219 2.538023 3.006111 27 C 3.580934 3.564147 2.532108 3.629930 3.685470 28 C 4.220042 4.699075 3.806070 4.780684 4.691497 29 C 4.542604 5.060203 4.349726 5.134364 5.134201 30 C 4.255368 4.381188 3.848758 4.428261 4.667719 31 C 3.599631 3.107413 2.563106 3.124958 3.631339 32 H 3.129124 4.455195 5.201343 6.626717 7.605987 33 H 1.080602 2.859969 3.521810 4.816889 5.830553 34 H 4.312258 2.637339 1.925016 2.510561 3.102121 35 H 4.890808 2.755437 2.167089 1.092521 2.155599 36 H 8.137381 5.728434 5.870729 4.953822 5.686768 37 H 8.555231 6.479468 6.781955 6.302904 7.068887 38 H 10.013908 8.261045 8.516910 8.265690 8.884571 39 H 8.574006 7.250958 6.928463 7.068249 7.214772 40 H 6.824468 5.132194 4.629162 4.609160 4.786272 41 H 3.866235 3.800720 2.722468 3.871719 3.835260 42 H 5.366261 6.104459 5.432530 6.186611 6.103297 43 H 4.921790 5.064280 4.697788 5.102223 5.381304 44 H 2.748699 1.090823 2.189078 2.815718 4.233326 45 H 3.312153 1.090551 2.180854 2.756619 4.192753 46 H 5.999112 4.214097 2.776109 2.167617 1.091814 47 H 6.795985 4.718350 3.511371 2.173253 1.092585 48 H 5.799668 4.243669 2.823010 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736591 6.614951 5.704188 0.000000 20 C 3.596192 2.537573 1.474788 4.229500 0.000000 21 C 4.717046 3.035906 2.503715 3.720472 1.399704 22 C 5.972913 4.412312 3.775664 2.453975 2.420679 23 C 6.317338 5.203705 4.268155 1.436046 2.793456 24 C 5.537445 4.938048 3.764285 2.455228 2.420246 25 C 4.154598 3.755564 2.486372 3.722111 1.399242 26 C 3.866637 6.242942 5.753669 10.278335 6.758718 27 C 4.884785 7.246047 6.565729 10.526857 7.380039 28 C 6.140779 8.539157 7.919685 11.864976 8.761948 29 C 6.585649 8.989623 8.556584 12.904600 9.549833 30 C 5.872363 8.207766 7.956101 12.711698 9.085131 31 C 4.525013 6.841379 6.597617 11.465428 7.750613 32 H 6.780026 7.966923 7.062538 8.828911 7.132767 33 H 5.700985 7.616113 7.188858 11.217029 8.037706 34 H 2.481464 4.224680 3.204923 7.087591 3.796199 35 H 2.119682 4.264085 4.328119 9.794123 5.699112 36 H 3.490837 1.079674 2.207518 6.609675 2.938112 37 H 4.822420 2.754803 2.728488 4.585926 2.160050 38 H 6.860749 5.079422 4.649798 2.673079 3.404079 39 H 6.179344 5.874711 4.633345 2.675294 3.403526 40 H 3.775076 4.020377 2.684437 4.596281 2.149502 41 H 4.907962 7.152627 6.297682 9.772817 6.925314 42 H 7.651336 10.057704 9.634830 13.924536 10.622263 43 H 6.514101 8.762518 8.651963 13.599468 9.855861 44 H 3.363612 5.099505 4.956005 9.799477 6.064737 45 H 2.570052 3.919322 3.501428 8.039253 4.420383 46 H 2.772233 4.812525 4.207006 8.592383 5.106195 47 H 2.698704 4.503836 4.416062 9.461395 5.608327 48 H 3.440160 5.718011 5.414208 10.252391 6.540132 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012324 9.052146 9.014316 7.922929 6.718120 27 C 8.692144 9.598382 9.362287 8.159003 7.080248 28 C 10.075374 10.982271 10.724397 9.501494 8.446410 29 C 10.825149 11.831700 11.701236 10.534190 9.397796 30 C 10.295012 11.401544 11.433203 10.360117 9.134942 31 C 8.937170 10.067621 10.158350 9.135140 7.878168 32 H 7.880213 8.311889 8.044878 7.305157 6.819268 33 H 9.037150 9.991914 10.049990 9.160515 8.115473 34 H 5.110736 5.994691 5.835181 4.726568 3.549371 35 H 6.792850 8.061730 8.388440 7.536652 6.163746 36 H 2.942332 4.260799 5.270694 5.277380 4.277879 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256302 9.047664 8.679522 7.423656 6.446596 42 H 11.903502 12.899101 12.741061 11.554607 10.439823 43 H 11.018197 12.176884 12.292364 11.266026 10.008224 44 H 7.000156 8.154201 8.478706 7.726750 6.501439 45 H 5.336882 6.428483 6.730366 6.030520 4.854749 46 H 6.465620 7.451445 7.321040 6.159144 4.928331 47 H 6.815412 7.970561 8.111160 7.135685 5.820615 48 H 7.845770 8.947521 8.940212 7.825698 6.543634 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588989 5.528959 6.322438 7.096274 7.144176 33 H 3.023798 3.480607 3.855695 3.864053 3.446808 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754825 4.036850 4.995667 5.051043 4.095083 36 H 7.296108 8.320885 9.608742 10.028329 9.201686 37 H 8.305312 9.125404 10.493554 11.128378 10.474045 38 H 10.022498 10.613277 11.997765 12.816795 12.340960 39 H 8.154242 8.206745 9.497234 10.623163 10.590189 40 H 5.914912 6.162779 7.507616 8.508310 8.336450 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742117 3.978626 4.912104 4.969489 4.043576 45 H 3.460850 4.470143 5.690295 6.118078 5.425898 46 H 3.332959 3.680902 4.777375 5.484310 5.256248 47 H 4.013244 4.746118 5.673324 5.998704 5.435539 48 H 2.670723 3.206777 3.962164 4.280343 3.887619 31 32 33 34 35 31 C 0.000000 32 H 6.439396 0.000000 33 H 2.994061 4.160184 0.000000 34 H 4.436749 4.953772 4.880490 0.000000 35 H 2.819291 7.125997 4.743079 3.509941 0.000000 36 H 7.838014 8.775808 8.548836 5.263600 5.209432 37 H 9.094858 8.332765 9.212048 5.639292 6.803572 38 H 10.992848 9.053379 10.825967 7.014370 8.929200 39 H 9.440670 7.360958 9.436483 5.011192 8.075683 40 H 7.137036 6.476298 7.538046 2.776215 5.624054 41 H 3.366583 5.174909 4.046683 3.163917 4.519904 42 H 3.386850 7.860384 4.626217 6.928847 6.059038 43 H 2.134960 7.939600 3.984819 6.557968 4.567213 44 H 2.809859 5.157838 2.720564 3.624606 2.575054 45 H 4.109249 4.588650 3.807007 2.528591 3.066304 46 H 4.263247 7.366498 6.151084 2.671094 3.060888 47 H 4.439922 8.572583 6.761850 3.919018 2.516865 48 H 3.085711 7.837845 5.633248 3.762641 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338266 0.000000 38 H 4.727924 2.459891 0.000000 39 H 6.287891 4.955361 4.299529 0.000000 40 H 4.742977 4.295670 4.955472 2.474565 0.000000 41 H 8.228338 8.801317 10.084834 7.368853 5.484623 42 H 11.092430 12.211518 13.888540 11.603249 9.530786 43 H 9.706877 11.113063 13.084257 11.548873 9.251651 44 H 5.990044 6.998981 8.950069 8.253375 6.082946 45 H 4.825418 5.436180 7.239991 6.608372 4.563946 46 H 5.823889 6.904149 8.479700 6.379547 4.038255 47 H 5.396283 7.008744 8.906547 7.545439 5.146860 48 H 6.716031 8.127197 9.938998 8.087330 5.699855 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460322 5.965946 4.524021 0.000000 45 H 4.538972 7.172950 6.080325 1.773376 0.000000 46 H 3.519518 6.445624 6.091320 4.761695 4.401848 47 H 4.914020 6.919824 6.017094 4.919071 4.847797 48 H 3.562770 5.182929 4.587403 4.429212 4.751764 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729500 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5811018310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5386510432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3670 3560. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3670 3560. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 2 cycles NFock= 2 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 0.000000137 0.000000308 0.000000051 2 9 0.000000110 0.000000965 0.000000711 3 9 -0.000000277 0.000000862 0.000000038 4 8 -0.000000216 0.000000087 0.000000016 5 7 0.000000621 -0.000000227 0.000000619 6 7 0.000000358 -0.000000273 0.000000074 7 7 0.000000904 -0.000000176 0.000000476 8 7 -0.000000123 0.000000096 -0.000000386 9 7 -0.000000209 -0.000001916 -0.000001212 10 6 0.000000594 -0.000000612 0.000000932 11 6 0.000000068 0.000000033 0.000000639 12 6 0.000000156 0.000000289 0.000000544 13 6 0.000000073 0.000000392 0.000000033 14 6 -0.000000077 0.000000770 0.000000186 15 6 -0.000000543 0.000000711 -0.000000173 16 6 -0.000000373 0.000000156 -0.000000098 17 6 -0.000000193 -0.000000205 -0.000000078 18 6 -0.000000063 -0.000000352 -0.000000107 19 6 0.000000033 -0.000001983 -0.000000944 20 6 -0.000000017 -0.000000732 -0.000000420 21 6 0.000000004 -0.000001024 -0.000000273 22 6 -0.000000206 -0.000001189 -0.000000545 23 6 -0.000000145 -0.000001313 -0.000000908 24 6 -0.000000214 -0.000001138 -0.000001007 25 6 -0.000000235 -0.000000787 -0.000000737 26 6 0.000000022 0.000000606 0.000000216 27 6 -0.000000370 0.000000651 0.000000238 28 6 -0.000000196 0.000000932 0.000000172 29 6 -0.000000041 0.000001129 0.000000447 30 6 -0.000000037 0.000001232 0.000000698 31 6 0.000000228 0.000000894 0.000000506 32 1 0.000000675 -0.000000759 0.000000386 33 1 0.000000605 0.000000327 0.000000830 34 1 -0.000000004 -0.000000090 -0.000000224 35 1 0.000000030 0.000000726 0.000000322 36 1 0.000000071 -0.000000212 -0.000000069 37 1 0.000000169 -0.000000884 -0.000000274 38 1 0.000000131 -0.000001511 -0.000000618 39 1 -0.000000301 -0.000001170 -0.000001015 40 1 -0.000000311 -0.000000548 -0.000000671 41 1 -0.000000223 0.000000394 -0.000000089 42 1 -0.000000113 0.000001407 0.000000529 43 1 0.000000088 0.000001479 0.000000835 44 1 0.000000494 0.000000276 0.000000722 45 1 0.000000346 0.000000005 0.000000323 46 1 -0.000000500 0.000000535 -0.000000395 47 1 -0.000000471 0.000000881 -0.000000255 48 1 -0.000000461 0.000000956 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000416 RMS 0.000000094 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 22 23 24 25 26 27 28 29 30 21 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= -3.46D-11 DEPred=-1.33D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00016 0.00238 0.00330 0.00492 0.00644 Eigenvalues --- 0.00946 0.00990 0.01277 0.01486 0.01683 Eigenvalues --- 0.01769 0.01863 0.01964 0.01990 0.02045 Eigenvalues --- 0.02109 0.02118 0.02149 0.02157 0.02190 Eigenvalues --- 0.02202 0.02212 0.02237 0.02244 0.02260 Eigenvalues --- 0.02270 0.02332 0.02444 0.02614 0.02680 Eigenvalues --- 0.02969 0.03393 0.04188 0.04729 0.04755 Eigenvalues --- 0.05086 0.05361 0.05475 0.05550 0.05577 Eigenvalues --- 0.05897 0.06101 0.06293 0.06932 0.07873 Eigenvalues --- 0.08296 0.08971 0.09546 0.10248 0.10377 Eigenvalues --- 0.13406 0.13906 0.14036 0.14912 0.15240 Eigenvalues --- 0.15538 0.15832 0.15887 0.15963 0.15994 Eigenvalues --- 0.16007 0.16013 0.16050 0.16358 0.17353 Eigenvalues --- 0.17929 0.18802 0.20319 0.21058 0.21710 Eigenvalues --- 0.21989 0.22158 0.22588 0.22914 0.23290 Eigenvalues --- 0.23993 0.24160 0.24286 0.24725 0.24967 Eigenvalues --- 0.25198 0.25630 0.26085 0.26300 0.27461 Eigenvalues --- 0.28240 0.29182 0.29506 0.30764 0.31406 Eigenvalues --- 0.32785 0.33542 0.34090 0.34492 0.34556 Eigenvalues --- 0.34604 0.34710 0.35108 0.35260 0.35367 Eigenvalues --- 0.35501 0.35573 0.35600 0.35620 0.35739 Eigenvalues --- 0.35848 0.36007 0.36429 0.37065 0.37379 Eigenvalues --- 0.38039 0.39514 0.39990 0.41470 0.42603 Eigenvalues --- 0.43146 0.43416 0.45255 0.45737 0.46027 Eigenvalues --- 0.46355 0.47147 0.47315 0.48099 0.48493 Eigenvalues --- 0.48818 0.49490 0.50471 0.50960 0.52158 Eigenvalues --- 0.53973 0.54090 0.54821 0.57618 0.60310 Eigenvalues --- 0.64676 0.67000 1.26407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-5.07157919D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.26790 0.27486 0.24957 0.17994 0.02772 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.195566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989272 7.925537 6.668341 2 9 0 -2.028232 10.802307 2.837146 3 9 0 2.391102 9.503507 -0.018390 4 8 0 1.075347 8.397860 4.446936 5 7 0 1.119883 11.156104 5.091828 6 7 0 2.129487 10.893412 5.951708 7 7 0 2.733821 12.507379 4.485922 8 7 0 -0.506215 7.357884 6.483813 9 7 0 3.781035 4.284453 11.992063 10 6 0 3.068727 11.728241 5.548424 11 6 0 1.501771 12.113248 4.226163 12 6 0 -0.106923 10.393140 5.136782 13 6 0 -0.065876 9.168158 4.181987 14 6 0 -1.361320 8.310559 4.364273 15 6 0 -1.360250 7.093001 3.428839 16 6 0 -1.492469 7.854032 5.793642 17 6 0 -2.205976 7.239936 8.036165 18 6 0 -0.887109 7.011711 7.763654 19 6 0 2.993955 4.749283 11.278836 20 6 0 0.112631 6.436729 8.682847 21 6 0 -0.104839 6.412657 10.065344 22 6 0 0.834277 5.857815 10.919757 23 6 0 2.016933 5.323381 10.396755 24 6 0 2.249896 5.351646 9.017934 25 6 0 1.301818 5.905294 8.171680 26 6 0 0.050675 9.656704 2.740778 27 6 0 1.176477 9.341464 1.982420 28 6 0 1.295303 9.822050 0.688310 29 6 0 0.326974 10.619202 0.100289 30 6 0 -0.801758 10.940567 0.845825 31 6 0 -0.918486 10.458270 2.137927 32 1 0 4.028412 11.781732 6.042093 33 1 0 0.857912 12.485110 3.442030 34 1 0 0.938958 7.978524 5.313697 35 1 0 -2.220448 8.942252 4.126647 36 1 0 -2.753892 7.027062 8.941797 37 1 0 -1.006056 6.846839 10.484558 38 1 0 0.661444 5.844415 11.989767 39 1 0 3.168337 4.939338 8.616006 40 1 0 1.476618 5.924598 7.102460 41 1 0 1.956729 8.728783 2.413415 42 1 0 0.456136 10.978339 -0.913416 43 1 0 -1.591113 11.560464 0.437693 44 1 0 -0.943940 11.045952 4.885521 45 1 0 -0.221654 10.056376 6.167669 46 1 0 -0.473676 6.482264 3.610622 47 1 0 -2.250297 6.481976 3.596789 48 1 0 -1.354220 7.413453 2.384613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886457 0.000000 3 F 8.726441 5.419547 0.000000 4 O 4.656056 4.243229 4.784642 0.000000 5 N 5.459589 3.888366 5.519185 2.832980 0.000000 6 N 5.960163 5.195712 6.135336 3.098924 1.351925 7 N 7.649184 5.320045 5.424899 4.431726 2.190402 8 N 2.553792 5.242019 7.434836 2.780603 4.359849 9 N 9.350752 12.650791 13.168957 9.009429 10.095274 10 C 7.239760 5.846997 6.033078 4.034635 2.081781 11 C 6.608376 4.013584 5.061411 3.746289 1.345860 12 C 4.091781 3.024430 5.797187 2.419667 1.445402 13 C 4.033895 2.886154 4.877742 1.402122 2.487119 14 C 2.847315 2.997615 5.891649 2.439631 3.844844 15 C 3.720377 3.815135 5.636183 2.944709 5.042360 16 C 1.735117 4.209541 7.182103 2.950092 4.268560 17 C 1.718878 6.304909 9.546346 4.999043 5.921725 18 C 2.540448 6.319910 8.804313 4.095517 5.323782 19 C 8.194160 11.537920 12.271650 7.979225 9.101569 20 C 3.987052 7.603538 9.503056 4.766109 6.015186 21 C 4.706207 8.672676 10.838116 6.074568 6.981123 22 C 6.080258 9.898008 11.634339 6.957540 7.881509 23 C 6.762719 10.174953 11.228922 6.763087 7.935212 24 C 6.292407 9.285162 9.945504 5.617207 7.098096 25 C 4.975426 7.970397 9.011710 4.487527 6.090122 26 C 5.259654 2.375616 3.621336 2.354913 2.986443 27 C 6.427765 3.624194 2.346234 2.640919 3.600631 28 C 7.597047 4.077290 1.342263 4.025415 4.604503 29 C 7.835344 3.615371 2.349358 4.938396 5.082561 30 C 6.912114 2.342801 3.606434 4.791334 4.665588 31 C 5.588161 1.356025 4.063822 3.681328 3.656152 32 H 8.031831 6.921986 6.678364 4.766100 3.123132 33 H 6.782302 3.395223 4.818209 4.214585 2.134648 34 H 4.155582 4.786573 5.732839 0.972481 3.190451 35 H 2.843415 2.271468 6.225972 3.355772 4.121956 36 H 2.455863 7.214279 10.624909 6.061842 6.846705 37 H 4.433987 8.670264 11.353875 6.571969 7.222943 38 H 6.780587 10.751070 12.671878 7.974064 8.718128 39 H 7.115260 9.735192 9.797373 5.807161 7.433987 40 H 4.912880 7.366745 8.021931 3.651007 5.615920 41 H 6.573623 4.512091 2.588929 2.240882 3.710268 42 H 8.869807 4.502198 2.592353 5.981276 6.044429 43 H 7.347688 2.554065 4.505233 5.760738 5.401294 44 H 4.135072 2.330427 6.127804 3.358908 2.077032 45 H 3.528577 3.861673 6.737914 2.719156 2.041214 46 H 4.214369 4.655930 5.523095 2.601615 5.155403 47 H 3.473382 4.392224 6.613754 3.931064 5.953212 48 H 4.613670 3.484739 4.916318 3.335420 5.240003 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441849 6.403647 0.000000 9 N 9.104496 11.182813 7.626750 0.000000 10 C 1.319753 1.359458 5.723214 9.871061 0.000000 11 C 2.204434 1.319379 5.634046 11.260297 2.086134 12 C 2.432263 3.600479 3.344653 9.971316 3.469394 13 C 3.305757 4.368188 2.961316 9.982313 4.271640 14 C 4.623507 5.865004 2.476135 10.041740 5.719098 15 C 5.743366 6.869812 3.183144 10.375431 6.752327 16 C 4.730896 6.420692 1.301997 8.886628 5.989502 17 C 6.040620 8.046848 2.304972 7.760690 7.359092 18 C 5.239332 7.352348 1.379460 6.863596 6.542288 19 C 8.177770 10.315008 6.484461 1.159420 9.030452 20 C 5.602575 7.831832 2.463178 5.388914 6.823724 21 C 6.480076 8.736908 3.725845 4.831306 7.663519 22 C 7.191406 9.445591 4.870804 3.508374 8.264738 23 C 7.127156 9.330685 5.081003 2.595464 8.101531 24 C 6.334620 8.483974 4.247695 3.511229 7.305405 25 C 5.522195 7.695645 2.868431 4.834146 6.626473 26 C 4.020072 4.286157 4.427754 11.329737 4.613326 27 C 4.367152 4.326183 5.198901 11.513038 4.689744 28 C 5.435719 4.868489 6.550224 12.830381 5.513557 29 C 6.128894 5.347140 7.216631 13.909488 6.199141 30 C 5.887654 5.310888 6.686544 13.767515 6.141297 31 C 4.901470 4.801174 5.354352 12.542149 5.398350 32 H 2.098379 2.150394 6.350463 9.574577 1.080539 33 H 3.232474 2.146914 6.115696 12.202397 3.146021 34 H 3.212630 4.941383 1.960329 8.143963 4.318726 35 H 5.104881 6.114244 3.317385 10.935157 6.144799 36 H 6.909174 8.944477 3.347115 7.715652 8.216992 37 H 6.837625 9.056049 4.064107 5.635125 8.049681 38 H 8.006602 10.246829 5.828340 3.487885 9.050156 39 H 6.605202 8.632591 4.888552 3.493141 7.450448 40 H 5.141944 7.194430 2.523621 5.648772 6.215474 41 H 4.151503 4.379148 4.951120 10.715907 4.479014 42 H 7.066628 6.056291 8.291731 14.913565 7.010232 43 H 6.685221 5.999155 7.442731 14.673233 6.918224 44 H 3.256682 3.977609 4.043264 10.887892 4.123888 45 H 2.505022 4.191720 2.731809 9.124702 3.742353 46 H 5.631640 6.881583 3.003830 9.653056 6.619967 47 H 6.647475 7.870036 3.484816 10.568192 7.721670 48 H 6.080337 6.861170 4.186364 11.334222 6.941869 11 12 13 14 15 11 C 0.000000 12 C 2.525054 0.000000 13 C 3.336618 1.553672 0.000000 14 C 4.762017 2.550966 1.564251 0.000000 15 C 5.833504 3.921583 2.559085 1.535411 0.000000 16 C 5.437222 2.966188 2.521810 1.506225 2.487759 17 C 7.211981 4.770235 4.811731 3.916947 4.686608 18 C 6.651787 4.352379 4.260637 3.669833 4.361318 19 C 10.305086 8.899067 8.902487 8.914163 9.277638 20 C 7.349463 5.317515 5.267856 4.932936 5.495878 21 C 8.317089 6.335216 6.496783 6.138647 6.788382 22 C 9.185869 7.409307 7.560833 7.335597 7.902879 23 C 9.189335 7.607925 7.598930 7.531711 7.942844 24 C 8.321059 6.784880 6.581409 6.591860 6.877751 25 C 7.358381 5.597849 5.332403 5.232013 5.567028 26 C 3.216622 2.511575 1.526219 2.538024 3.006112 27 C 3.580919 3.564146 2.532108 3.629931 3.685470 28 C 4.220026 4.699073 3.806070 4.780685 4.691499 29 C 4.542593 5.060201 4.349726 5.134366 5.134204 30 C 4.255363 4.381186 3.848758 4.428264 4.667723 31 C 3.599628 3.107412 2.563106 3.124960 3.631342 32 H 3.129124 4.455195 5.201341 6.626713 7.605982 33 H 1.080602 2.859971 3.521802 4.816887 5.830545 34 H 4.312242 2.637335 1.925017 2.510565 3.102128 35 H 4.890811 2.755438 2.167089 1.092521 2.155598 36 H 8.137393 5.728443 5.870733 4.953822 5.686765 37 H 8.555219 6.479459 6.781951 6.302902 7.068891 38 H 10.013888 8.261034 8.516906 8.265688 8.884577 39 H 8.573980 7.250950 6.928461 7.068250 7.214781 40 H 6.824449 5.132188 4.629161 4.609162 4.786280 41 H 3.866218 3.800719 2.722467 3.871718 3.835260 42 H 5.366250 6.104456 5.432530 6.186613 6.103300 43 H 4.921789 5.064277 4.697788 5.102226 5.381308 44 H 2.748705 1.090823 2.189078 2.815720 4.233327 45 H 3.312154 1.090551 2.180856 2.756620 4.192754 46 H 5.999105 4.214098 2.776110 2.167617 1.091814 47 H 6.795981 4.718351 3.511372 2.173253 1.092585 48 H 5.799660 4.243668 2.823008 2.173454 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736590 6.614949 5.704187 0.000000 20 C 3.596192 2.537573 1.474788 4.229499 0.000000 21 C 4.717045 3.035908 2.503715 3.720471 1.399704 22 C 5.972913 4.412313 3.775663 2.453974 2.420678 23 C 6.317337 5.203704 4.268154 1.436046 2.793455 24 C 5.537445 4.938047 3.764285 2.455227 2.420246 25 C 4.154598 3.755563 2.486372 3.722110 1.399242 26 C 3.866639 6.242945 5.753669 10.278332 6.758717 27 C 4.884786 7.246049 6.565729 10.526856 7.380038 28 C 6.140780 8.539159 7.919686 11.864975 8.761948 29 C 6.585651 8.989627 8.556585 12.904597 9.549833 30 C 5.872365 8.207770 7.956102 12.711694 9.085129 31 C 4.525015 6.841382 6.597617 11.465424 7.750611 32 H 6.780020 7.966921 7.062521 8.828868 7.132739 33 H 5.700987 7.616124 7.188855 11.217007 8.037694 34 H 2.481468 4.224684 3.204924 7.087587 3.796197 35 H 2.119681 4.264085 4.328117 9.794120 5.699110 36 H 3.490838 1.079674 2.207517 6.609673 2.938112 37 H 4.822419 2.754807 2.728488 4.585926 2.160050 38 H 6.860748 5.079424 4.649798 2.673079 3.404079 39 H 6.179344 5.874709 4.633344 2.675293 3.403526 40 H 3.775076 4.020375 2.684436 4.596280 2.149502 41 H 4.907962 7.152628 6.297683 9.772816 6.925314 42 H 7.651338 10.057708 9.634832 13.924534 10.622263 43 H 6.514105 8.762522 8.651964 13.599464 9.855859 44 H 3.363617 5.099515 4.956004 9.799466 6.064731 45 H 2.570056 3.919330 3.501426 8.039242 4.420374 46 H 2.772231 4.812521 4.207008 8.592392 5.106202 47 H 2.698704 4.503834 4.416069 9.461408 5.608338 48 H 3.440160 5.718010 5.414210 10.252396 6.540137 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012321 9.052143 9.014313 7.922928 6.718119 27 C 8.692142 9.598380 9.362285 8.159003 7.080248 28 C 10.075372 10.982268 10.724396 9.501495 8.446410 29 C 10.825146 11.831696 11.701234 10.534190 9.397797 30 C 10.295008 11.401539 11.433200 10.360116 9.134942 31 C 8.937166 10.067617 10.158346 9.135138 7.878167 32 H 7.880182 8.311853 8.044838 7.305118 6.819235 33 H 9.037138 9.991897 10.049970 9.160494 8.115456 34 H 5.110734 5.994687 5.835177 4.726565 3.549368 35 H 6.792847 8.061727 8.388437 7.536652 6.163746 36 H 2.942334 4.260800 5.270693 5.277377 4.277876 37 H 1.084641 2.134103 3.386311 3.871410 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256301 9.047663 8.679522 7.423656 6.446597 42 H 11.903499 12.899098 12.741059 11.554608 10.439824 43 H 11.018193 12.176879 12.292360 11.266025 10.008224 44 H 7.000149 8.154191 8.478696 7.726743 6.501433 45 H 5.336872 6.428472 6.730355 6.030511 4.854741 46 H 6.465626 7.451452 7.321048 6.159154 4.928339 47 H 6.815423 7.970573 8.111173 7.135699 5.820628 48 H 7.845774 8.947526 8.940218 7.825705 6.543641 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588990 5.528959 6.322439 7.096277 7.144180 33 H 3.023784 3.480583 3.855668 3.864032 3.446796 34 H 3.197694 3.607136 4.991971 5.875996 5.636105 35 H 2.754827 4.036852 4.995669 5.051046 4.095087 36 H 7.296111 8.320888 9.608745 10.028333 9.201691 37 H 8.305308 9.125401 10.493551 11.128374 10.474040 38 H 10.022493 10.613274 11.997762 12.816791 12.340955 39 H 8.154241 8.206746 9.497236 10.623164 10.590190 40 H 5.914913 6.162781 7.507618 8.508312 8.336452 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742114 3.978623 4.912100 4.969484 4.043571 45 H 3.460850 4.470143 5.690294 6.118077 5.425896 46 H 3.332962 3.680906 4.777380 5.484316 5.256254 47 H 4.013244 4.746118 5.673326 5.998706 5.435541 48 H 2.670722 3.206775 3.962165 4.280346 3.887623 31 32 33 34 35 31 C 0.000000 32 H 6.439399 0.000000 33 H 2.994053 4.160185 0.000000 34 H 4.436751 4.953754 4.880474 0.000000 35 H 2.819294 7.125996 4.743084 3.509944 0.000000 36 H 7.838019 8.775808 8.548851 5.263604 5.209433 37 H 9.094852 8.332738 9.212040 5.639290 6.803568 38 H 10.992842 9.053343 10.825952 7.014367 8.929196 39 H 9.440669 7.360917 9.436459 5.011189 8.075683 40 H 7.137037 6.476268 7.538028 2.776214 5.624055 41 H 3.366583 5.174907 4.046658 3.163919 4.519904 42 H 3.386850 7.860388 4.626196 6.928848 6.059041 43 H 2.134960 7.939604 3.984813 6.557970 4.567218 44 H 2.809855 5.157840 2.720572 3.624604 2.575056 45 H 4.109247 4.588647 3.807010 2.528589 3.066304 46 H 4.263251 7.366492 6.151074 2.671103 3.060887 47 H 4.439923 8.572579 6.761844 3.919027 2.516863 48 H 3.085713 7.837840 5.633237 3.762646 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338272 0.000000 38 H 4.727926 2.459891 0.000000 39 H 6.287887 4.955362 4.299529 0.000000 40 H 4.742974 4.295670 4.955472 2.474565 0.000000 41 H 8.228339 8.801315 10.084833 7.368854 5.484624 42 H 11.092434 12.211515 13.888536 11.603251 9.530789 43 H 9.706883 11.113057 13.084251 11.548873 9.251653 44 H 5.990057 6.998973 8.950059 8.253367 6.082942 45 H 4.825428 5.436170 7.239979 6.608364 4.563941 46 H 5.823884 6.904154 8.479706 6.379557 4.038264 47 H 5.396280 7.008753 8.906559 7.545453 5.146872 48 H 6.716029 8.127200 9.939002 8.087337 5.699861 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460320 5.965940 4.524016 0.000000 45 H 4.538973 7.172948 6.080323 1.773376 0.000000 46 H 3.519520 6.445630 6.091326 4.761697 4.401850 47 H 4.914019 6.919827 6.017097 4.919073 4.847799 48 H 3.562767 5.182932 4.587408 4.429211 4.751764 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327631 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5817283644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5392775487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000018 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3080 1616. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3080 1616. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 4 cycles NFock= 4 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 -0.000000036 0.000000384 0.000000127 2 9 0.000000027 0.000000924 0.000000788 3 9 -0.000000186 0.000000762 -0.000000026 4 8 -0.000000070 0.000000262 -0.000000165 5 7 0.000000040 -0.000000215 0.000000568 6 7 0.000000488 -0.000000464 0.000000325 7 7 0.000000555 -0.000000236 0.000000927 8 7 -0.000000071 -0.000000078 -0.000000235 9 7 -0.000000034 -0.000001972 -0.000001220 10 6 0.000000809 -0.000000179 0.000000287 11 6 0.000000587 0.000000060 0.000000661 12 6 0.000000480 0.000000167 0.000000294 13 6 -0.000000357 0.000000371 0.000000405 14 6 -0.000000032 0.000000763 -0.000000202 15 6 -0.000000609 0.000000674 -0.000000275 16 6 -0.000000237 0.000000331 0.000000107 17 6 -0.000000036 -0.000000050 -0.000000023 18 6 0.000000059 -0.000000450 -0.000000317 19 6 -0.000000139 -0.000002053 -0.000000802 20 6 -0.000000100 -0.000000761 -0.000000493 21 6 -0.000000066 -0.000000997 -0.000000470 22 6 -0.000000104 -0.000001294 -0.000000469 23 6 -0.000000079 -0.000001334 -0.000000853 24 6 -0.000000216 -0.000001173 -0.000000965 25 6 -0.000000394 -0.000000619 -0.000000817 26 6 0.000000040 0.000000517 0.000000124 27 6 -0.000000453 0.000000630 0.000000209 28 6 -0.000000335 0.000001053 0.000000246 29 6 0.000000034 0.000001057 0.000000405 30 6 -0.000000041 0.000001234 0.000000691 31 6 0.000000361 0.000000731 0.000000630 32 1 0.000000567 -0.000000822 0.000000388 33 1 0.000000604 0.000000367 0.000000938 34 1 -0.000000186 -0.000000088 -0.000000287 35 1 0.000000029 0.000000821 0.000000283 36 1 0.000000054 -0.000000152 -0.000000106 37 1 0.000000187 -0.000000841 -0.000000296 38 1 0.000000163 -0.000001496 -0.000000629 39 1 -0.000000289 -0.000001184 -0.000000994 40 1 -0.000000349 -0.000000543 -0.000000614 41 1 -0.000000188 0.000000390 -0.000000081 42 1 -0.000000095 0.000001400 0.000000548 43 1 0.000000078 0.000001485 0.000000865 44 1 0.000000626 0.000000340 0.000000761 45 1 0.000000257 -0.000000075 0.000000380 46 1 -0.000000429 0.000000500 -0.000000387 47 1 -0.000000460 0.000000877 -0.000000226 48 1 -0.000000453 0.000000976 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000700 RMS 0.000000111 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 22 23 24 25 26 27 28 29 30 21 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= -4.32D-11 DEPred=-1.20D-11 R= 3.61D+00 Trust test= 3.61D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00078 0.00392 0.00459 0.00608 0.00699 Eigenvalues --- 0.00871 0.01018 0.01281 0.01552 0.01655 Eigenvalues --- 0.01755 0.01913 0.01978 0.02018 0.02051 Eigenvalues --- 0.02112 0.02143 0.02156 0.02184 0.02200 Eigenvalues --- 0.02212 0.02216 0.02241 0.02246 0.02271 Eigenvalues --- 0.02290 0.02377 0.02495 0.02593 0.02674 Eigenvalues --- 0.03091 0.03371 0.03719 0.04465 0.04882 Eigenvalues --- 0.05153 0.05399 0.05472 0.05590 0.05667 Eigenvalues --- 0.06103 0.06203 0.06344 0.07254 0.07858 Eigenvalues --- 0.08358 0.08539 0.09135 0.09528 0.12191 Eigenvalues --- 0.13288 0.13979 0.14779 0.14969 0.15278 Eigenvalues --- 0.15404 0.15852 0.15941 0.15982 0.16003 Eigenvalues --- 0.16006 0.16021 0.16040 0.16426 0.17508 Eigenvalues --- 0.18499 0.19229 0.20855 0.21468 0.21763 Eigenvalues --- 0.21939 0.22401 0.22835 0.23052 0.23425 Eigenvalues --- 0.23776 0.24272 0.24599 0.24762 0.24882 Eigenvalues --- 0.25291 0.25697 0.26131 0.27082 0.27799 Eigenvalues --- 0.29154 0.29993 0.30106 0.31049 0.31986 Eigenvalues --- 0.33069 0.33226 0.34278 0.34501 0.34598 Eigenvalues --- 0.34630 0.34784 0.35116 0.35293 0.35482 Eigenvalues --- 0.35498 0.35565 0.35594 0.35659 0.35685 Eigenvalues --- 0.35966 0.36162 0.36431 0.37593 0.37884 Eigenvalues --- 0.39245 0.40156 0.41444 0.42344 0.42579 Eigenvalues --- 0.43011 0.43136 0.45647 0.45775 0.46110 Eigenvalues --- 0.46900 0.47061 0.47557 0.48244 0.48756 Eigenvalues --- 0.49404 0.49744 0.50442 0.51106 0.52068 Eigenvalues --- 0.52659 0.53875 0.54565 0.55100 0.60283 Eigenvalues --- 0.63355 0.67262 1.25528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-6.70567477D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.17169 0.26025 0.27978 0.16723 0.12105 Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 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0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14358 0.00000 0.00000 0.00000 0.00000 3.14358 D1 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D2 3.12893 0.00000 0.00000 0.00000 0.00000 3.12894 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21919 0.00000 0.00001 0.00000 0.00000 1.21919 D6 -0.89759 0.00000 0.00001 0.00000 0.00000 -0.89758 D7 -2.99648 0.00000 0.00001 0.00000 0.00000 -2.99647 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.08281 0.00000 0.00000 0.00000 0.00001 3.08282 D10 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D11 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -3.07706 0.00000 0.00000 -0.00001 -0.00001 -3.07706 D13 0.06890 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01444 D70 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D71 3.10243 0.00000 0.00000 0.00000 0.00000 3.10243 D72 -0.02691 0.00000 0.00000 0.00000 0.00000 -0.02691 D73 2.83034 0.00000 0.00000 0.00000 0.00000 2.83035 D74 -0.31031 0.00000 0.00000 0.00000 0.00001 -0.31030 D75 -0.32406 0.00000 0.00001 0.00000 0.00001 -0.32405 D76 2.81847 0.00000 0.00001 0.00001 0.00001 2.81848 D77 3.12988 0.00000 0.00000 0.00000 0.00000 3.12989 D78 -0.03199 0.00000 0.00000 0.00000 0.00001 -0.03199 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10867 0.00000 0.00000 0.00000 0.00000 3.10867 D81 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D82 0.00279 0.00000 0.00000 0.00000 0.00000 0.00278 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.11428 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12974 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13268 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.237852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989271 7.925553 6.668347 2 9 0 -2.028231 10.802299 2.837138 3 9 0 2.391113 9.503496 -0.018382 4 8 0 1.075344 8.397857 4.446938 5 7 0 1.119881 11.156103 5.091832 6 7 0 2.129485 10.893416 5.951713 7 7 0 2.733812 12.507392 4.485935 8 7 0 -0.506219 7.357881 6.483810 9 7 0 3.781049 4.284458 11.992050 10 6 0 3.068721 11.728252 5.548434 11 6 0 1.501766 12.113254 4.226171 12 6 0 -0.106923 10.393138 5.136783 13 6 0 -0.065876 9.168157 4.181989 14 6 0 -1.361324 8.310562 4.364272 15 6 0 -1.360260 7.093004 3.428838 16 6 0 -1.492472 7.854033 5.793642 17 6 0 -2.205975 7.239948 8.036169 18 6 0 -0.887111 7.011711 7.763653 19 6 0 2.993964 4.749284 11.278826 20 6 0 0.112630 6.436726 8.682843 21 6 0 -0.104838 6.412653 10.065341 22 6 0 0.834282 5.857813 10.919753 23 6 0 2.016938 5.323381 10.396747 24 6 0 2.249897 5.351645 9.017926 25 6 0 1.301816 5.905292 8.171674 26 6 0 0.050678 9.656700 2.740779 27 6 0 1.176481 9.341457 1.982424 28 6 0 1.295311 9.822040 0.688313 29 6 0 0.326983 10.619191 0.100289 30 6 0 -0.801750 10.940558 0.845821 31 6 0 -0.918481 10.458264 2.137924 32 1 0 4.028404 11.781747 6.042107 33 1 0 0.857906 12.485115 3.442039 34 1 0 0.938954 7.978519 5.313698 35 1 0 -2.220449 8.942258 4.126649 36 1 0 -2.753889 7.027082 8.941804 37 1 0 -1.006056 6.846831 10.484557 38 1 0 0.661450 5.844413 11.989763 39 1 0 3.168337 4.939338 8.615995 40 1 0 1.476613 5.924596 7.102454 41 1 0 1.956731 8.728775 2.413422 42 1 0 0.456149 10.978326 -0.913417 43 1 0 -1.591103 11.560457 0.437687 44 1 0 -0.943939 11.045952 4.885520 45 1 0 -0.221658 10.056377 6.167670 46 1 0 -0.473682 6.482270 3.610610 47 1 0 -2.250303 6.481976 3.596798 48 1 0 -1.354244 7.413459 2.384613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886453 0.000000 3 F 8.726441 5.419547 0.000000 4 O 4.656053 4.243228 4.784639 0.000000 5 N 5.459578 3.888371 5.519187 2.832984 0.000000 6 N 5.960154 5.195718 6.135336 3.098931 1.351925 7 N 7.649173 5.320050 5.424915 4.431740 2.190403 8 N 2.553792 5.242018 7.434830 2.780601 4.359851 9 N 9.350755 12.650787 13.168931 9.009417 10.095263 10 C 7.239751 5.847003 6.033086 4.034647 2.081782 11 C 6.608364 4.013589 5.061423 3.746298 1.345861 12 C 4.091772 3.024434 5.797186 2.419668 1.445401 13 C 4.033891 2.886154 4.877741 1.402122 2.487120 14 C 2.847315 2.997609 5.891649 2.439632 3.844844 15 C 3.720381 3.815123 5.636186 2.944713 5.042363 16 C 1.735117 4.209540 7.182101 2.950091 4.268559 17 C 1.718878 6.304907 9.546342 4.999038 5.921716 18 C 2.540448 6.319910 8.804306 4.095513 5.323780 19 C 8.194163 11.537917 12.271628 7.979215 9.101561 20 C 3.987053 7.603537 9.503046 4.766103 6.015184 21 C 4.706208 8.672678 10.838106 6.074563 6.981121 22 C 6.080259 9.898009 11.634325 6.957533 7.881505 23 C 6.762721 10.174951 11.228904 6.763078 7.935206 24 C 6.292408 9.285157 9.945484 5.617197 7.098090 25 C 4.975427 7.970393 9.011695 4.487518 6.090119 26 C 5.259653 2.375615 3.621336 2.354911 2.986445 27 C 6.427763 3.624193 2.346234 2.640916 3.600633 28 C 7.597046 4.077290 1.342263 4.025413 4.604506 29 C 7.835344 3.615371 2.349359 4.938394 5.082565 30 C 6.912114 2.342801 3.606434 4.791332 4.665591 31 C 5.588160 1.356026 4.063822 3.681327 3.656156 32 H 8.031822 6.921992 6.678374 4.766113 3.123133 33 H 6.782289 3.395226 4.818224 4.214592 2.134648 34 H 4.155578 4.786572 5.732835 0.972481 3.190455 35 H 2.843414 2.271462 6.225975 3.355773 4.121952 36 H 2.455863 7.214277 10.624905 6.061837 6.846693 37 H 4.433987 8.670270 11.353869 6.571966 7.222944 38 H 6.780588 10.751073 12.671865 7.974057 8.718123 39 H 7.115262 9.735185 9.797350 5.807151 7.433981 40 H 4.912881 7.366739 8.021916 3.651000 5.615918 41 H 6.573621 4.512091 2.588928 2.240879 3.710272 42 H 8.869807 4.502199 2.592353 5.981274 6.044432 43 H 7.347688 2.554065 4.505234 5.760736 5.401296 44 H 4.135063 2.330434 6.127805 3.358909 2.077029 45 H 3.528565 3.861677 6.737914 2.719159 2.041214 46 H 4.214381 4.655914 5.523082 2.601615 5.155403 47 H 3.473385 4.392219 6.613762 3.931065 5.953212 48 H 4.613668 3.484721 4.916333 3.335435 5.240011 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441855 6.403653 0.000000 9 N 9.104486 11.182804 7.626749 0.000000 10 C 1.319753 1.359458 5.723222 9.871052 0.000000 11 C 2.204434 1.319379 5.634049 11.260286 2.086134 12 C 2.432265 3.600479 3.344654 9.971308 3.469395 13 C 3.305761 4.368195 2.961314 9.982305 4.271646 14 C 4.623510 5.865008 2.476135 10.041738 5.719103 15 C 5.743374 6.869823 3.183143 10.375432 6.752339 16 C 4.730899 6.420695 1.301996 8.886628 5.989506 17 C 6.040613 8.046839 2.304972 7.760694 7.359084 18 C 5.239333 7.352348 1.379460 6.863597 6.542290 19 C 8.177763 10.315003 6.484461 1.159420 9.030447 20 C 5.602576 7.831833 2.463178 5.388915 6.823726 21 C 6.480075 8.736907 3.725846 4.831308 7.663518 22 C 7.191403 9.445587 4.870804 3.508376 8.264735 23 C 7.127151 9.330682 5.081003 2.595465 8.101528 24 C 6.334618 8.483974 4.247693 3.511229 7.305406 25 C 5.522195 7.695648 2.868429 4.834147 6.626477 26 C 4.020074 4.286167 4.427751 11.329724 4.613333 27 C 4.367155 4.326198 5.198897 11.513019 4.689754 28 C 5.435722 4.868505 6.550220 12.830361 5.513566 29 C 6.128897 5.347151 7.216628 13.909472 6.199148 30 C 5.887656 5.310895 6.686542 13.767503 6.141302 31 C 4.901474 4.801180 5.354350 12.542140 5.398355 32 H 2.098379 2.150395 6.350473 9.574568 1.080539 33 H 3.232474 2.146914 6.115697 12.202387 3.146021 34 H 3.212639 4.941397 1.960326 8.143953 4.318739 35 H 5.104880 6.114243 3.317385 10.935155 6.144799 36 H 6.909162 8.944463 3.347115 7.715659 8.216979 37 H 6.837626 9.056048 4.064109 5.635128 8.049682 38 H 8.006598 10.246824 5.828340 3.487888 9.050151 39 H 6.605199 8.632592 4.888550 3.493141 7.450450 40 H 5.141947 7.194437 2.523618 5.648772 6.215482 41 H 4.151508 4.379168 4.951115 10.715886 4.479027 42 H 7.066631 6.056302 8.291727 14.913548 7.010238 43 H 6.685223 5.999158 7.442730 14.673223 6.918226 44 H 3.256681 3.977603 4.043266 10.887887 4.123885 45 H 2.505024 4.191719 2.731813 9.124698 3.742354 46 H 5.631648 6.881592 3.003837 9.653065 6.619978 47 H 6.647478 7.870045 3.484807 10.568186 7.721678 48 H 6.080351 6.861189 4.186365 11.334228 6.941889 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336623 1.553672 0.000000 14 C 4.762019 2.550964 1.564251 0.000000 15 C 5.833510 3.921583 2.559086 1.535410 0.000000 16 C 5.437222 2.966187 2.521809 1.506226 2.487759 17 C 7.211972 4.770227 4.811727 3.916947 4.686611 18 C 6.651785 4.352377 4.260634 3.669834 4.361319 19 C 10.305079 8.899061 8.902480 8.914162 9.277640 20 C 7.349462 5.317513 5.267852 4.932935 5.495878 21 C 8.317086 6.335215 6.496780 6.138648 6.788383 22 C 9.185865 7.409304 7.560828 7.335597 7.902880 23 C 9.189330 7.607920 7.598923 7.531710 7.942846 24 C 8.321055 6.784875 6.581402 6.591858 6.877752 25 C 7.358380 5.597845 5.332397 5.232011 5.567028 26 C 3.216629 2.511576 1.526219 2.538024 3.006111 27 C 3.580931 3.564146 2.532107 3.629931 3.685472 28 C 4.220038 4.699074 3.806069 4.780685 4.691499 29 C 4.542603 5.060202 4.349726 5.134365 5.134201 30 C 4.255370 4.381188 3.848758 4.428262 4.667717 31 C 3.599634 3.107414 2.563106 3.124958 3.631335 32 H 3.129124 4.455196 5.201348 6.626720 7.605996 33 H 1.080602 2.859969 3.521806 4.816886 5.830548 34 H 4.312251 2.637337 1.925017 2.510565 3.102131 35 H 4.890808 2.755433 2.167089 1.092521 2.155599 36 H 8.137379 5.728433 5.870729 4.953822 5.686770 37 H 8.555218 6.479461 6.781950 6.302904 7.068892 38 H 10.013883 8.261031 8.516902 8.265689 8.884578 39 H 8.573977 7.250944 6.928453 7.068247 7.214782 40 H 6.824450 5.132185 4.629155 4.609160 4.786281 41 H 3.866232 3.800720 2.722467 3.871719 3.835263 42 H 5.366259 6.104458 5.432530 6.186613 6.103297 43 H 4.921792 5.064279 4.697788 5.102224 5.381301 44 H 2.748699 1.090823 2.189079 2.815718 4.233325 45 H 3.312152 1.090551 2.180856 2.756620 4.192755 46 H 5.999108 4.214097 2.776107 2.167618 1.091814 47 H 6.795985 4.718349 3.511372 2.173253 1.092585 48 H 5.799673 4.243671 2.823016 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736590 6.614953 5.704188 0.000000 20 C 3.596192 2.537574 1.474788 4.229500 0.000000 21 C 4.717045 3.035908 2.503715 3.720472 1.399704 22 C 5.972913 4.412314 3.775664 2.453976 2.420679 23 C 6.317336 5.203706 4.268155 1.436047 2.793456 24 C 5.537443 4.938049 3.764285 2.455228 2.420246 25 C 4.154597 3.755564 2.486372 3.722111 1.399242 26 C 3.866638 6.242942 5.753666 10.278322 6.758712 27 C 4.884784 7.246045 6.565724 10.526841 7.380031 28 C 6.140779 8.539156 7.919681 11.864958 8.761940 29 C 6.585650 8.989625 8.556582 12.904584 9.549827 30 C 5.872365 8.207769 7.956100 12.711685 9.085126 31 C 4.525015 6.841381 6.597616 11.465416 7.750608 32 H 6.780025 7.966913 7.062525 8.828864 7.132743 33 H 5.700986 7.616113 7.188852 11.216999 8.037691 34 H 2.481466 4.224679 3.204920 7.087579 3.796192 35 H 2.119681 4.264084 4.328117 9.794119 5.699110 36 H 3.490837 1.079675 2.207518 6.609678 2.938113 37 H 4.822420 2.754805 2.728489 4.585927 2.160050 38 H 6.860748 5.079425 4.649799 2.673080 3.404079 39 H 6.179342 5.874712 4.633344 2.675294 3.403526 40 H 3.775074 4.020377 2.684436 4.596281 2.149502 41 H 4.907959 7.152623 6.297676 9.772799 6.925305 42 H 7.651338 10.057706 9.634828 13.924520 10.622257 43 H 6.514104 8.762522 8.651963 13.599456 9.855857 44 H 3.363617 5.099509 4.956004 9.799462 6.064731 45 H 2.570056 3.919321 3.501426 8.039240 4.420375 46 H 2.772237 4.812534 4.207018 8.592401 5.106211 47 H 2.698698 4.503832 4.416061 9.461401 5.608329 48 H 3.440159 5.718010 5.414212 10.252403 6.540140 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424277 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012317 9.052137 9.014304 7.922918 6.718111 27 C 8.692135 9.598370 9.362272 8.158989 7.080236 28 C 10.075365 10.982258 10.724382 9.501479 8.446398 29 C 10.825142 11.831689 11.701222 10.534177 9.397787 30 C 10.295007 11.401535 11.433192 10.360106 9.134934 31 C 8.937165 10.067614 10.158340 9.135130 7.878160 32 H 7.880182 8.311850 8.044836 7.305121 6.819242 33 H 9.037135 9.991892 10.049964 9.160489 8.115453 34 H 5.110729 5.994681 5.835169 4.726557 3.549361 35 H 6.792847 8.061727 8.388435 7.536649 6.163744 36 H 2.942334 4.260802 5.270697 5.277382 4.277879 37 H 1.084641 2.134103 3.386311 3.871410 3.400322 38 H 2.147904 1.083961 2.155579 3.405554 3.871896 39 H 3.871038 3.405688 2.155061 1.084010 2.148114 40 H 3.393801 3.871540 3.392017 2.143659 1.083586 41 H 8.256292 9.047651 8.679506 7.423640 6.446583 42 H 11.903495 12.899091 12.741047 11.554594 10.439813 43 H 11.018194 12.176877 12.292353 11.266016 10.008218 44 H 7.000149 8.154190 8.478693 7.726739 6.501431 45 H 5.336873 6.428471 6.730354 6.030510 4.854741 46 H 6.465636 7.451462 7.321057 6.159161 4.928347 47 H 6.815415 7.970565 8.111165 7.135690 5.820619 48 H 7.845777 8.947530 8.940223 7.825711 6.543645 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721586 2.393541 1.384112 32 H 5.588997 5.528969 6.322449 7.096284 7.144185 33 H 3.023792 3.480597 3.855684 3.864045 3.446805 34 H 3.197692 3.607132 4.991968 5.875993 5.636103 35 H 2.754828 4.036854 4.995672 5.051049 4.095088 36 H 7.296108 8.320884 9.608742 10.028331 9.201690 37 H 8.305307 9.125397 10.493547 11.128374 10.474043 38 H 10.022488 10.613265 11.997752 12.816785 12.340952 39 H 8.154229 8.206729 9.497217 10.623148 10.590177 40 H 5.914904 6.162769 7.507606 8.508301 8.336443 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742115 3.978624 4.912102 4.969488 4.043575 45 H 3.460851 4.470144 5.690295 6.118079 5.425898 46 H 3.332951 3.680893 4.777365 5.484299 5.256237 47 H 4.013247 4.746122 5.673331 5.998710 5.435544 48 H 2.670728 3.206790 3.962175 4.280348 3.887617 31 32 33 34 35 31 C 0.000000 32 H 6.439404 0.000000 33 H 2.994060 4.160185 0.000000 34 H 4.436749 4.953769 4.880481 0.000000 35 H 2.819294 7.125997 4.743079 3.509944 0.000000 36 H 7.838017 8.775795 8.548837 5.263599 5.209432 37 H 9.094855 8.332739 9.212039 5.639287 6.803569 38 H 10.992840 9.053338 10.825946 7.014361 8.929196 39 H 9.440658 7.360922 9.436454 5.011181 8.075680 40 H 7.137029 6.476280 7.538027 2.776207 5.624052 41 H 3.366582 5.174922 4.046673 3.163915 4.519907 42 H 3.386850 7.860394 4.626209 6.928846 6.059044 43 H 2.134960 7.939607 3.984817 6.557969 4.567218 44 H 2.809859 5.157837 2.720565 3.624606 2.575051 45 H 4.109249 4.588648 3.807006 2.528594 3.066300 46 H 4.263236 7.366507 6.151073 2.671107 3.060888 47 H 4.439924 8.572588 6.761848 3.919024 2.516867 48 H 3.085706 7.837863 5.633246 3.762657 2.474314 36 37 38 39 40 36 H 0.000000 37 H 2.338268 0.000000 38 H 4.727928 2.459891 0.000000 39 H 6.287892 4.955362 4.299530 0.000000 40 H 4.742977 4.295670 4.955472 2.474565 0.000000 41 H 8.228334 8.801309 10.084821 7.368835 5.484611 42 H 11.092432 12.211514 13.888530 11.603233 9.530777 43 H 9.706882 11.113061 13.084250 11.548862 9.251645 44 H 5.990048 6.998977 8.950059 8.253362 6.082940 45 H 4.825416 5.436173 7.239978 6.608362 4.563942 46 H 5.823899 6.904164 8.479717 6.379563 4.038270 47 H 5.396280 7.008744 8.906551 7.545445 5.146863 48 H 6.716030 8.127201 9.939006 8.087344 5.699867 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460321 5.965944 4.524020 0.000000 45 H 4.538974 7.172949 6.080324 1.773374 0.000000 46 H 3.519511 6.445613 6.091309 4.761694 4.401854 47 H 4.914023 6.919832 6.017100 4.919072 4.847796 48 H 3.562786 5.182934 4.587397 4.429209 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327624 0.0729502 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5816768945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5392260961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 3664 3557. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3664 3557. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000173 0.000000037 0.000000065 2 9 0.000000325 0.000001103 0.000000743 3 9 -0.000000523 0.000000769 0.000000000 4 8 -0.000000035 0.000000359 -0.000000282 5 7 0.000001083 0.000000369 0.000000528 6 7 0.000000260 -0.000000561 0.000000324 7 7 0.000000507 -0.000000415 0.000000566 8 7 -0.000000027 -0.000000432 -0.000000330 9 7 -0.000000668 -0.000001861 -0.000001587 10 6 0.000000308 -0.000000417 0.000000505 11 6 0.000000507 -0.000000023 0.000000834 12 6 0.000000403 0.000000448 0.000000383 13 6 -0.000000282 0.000000122 0.000000219 14 6 -0.000000035 0.000000584 0.000000485 15 6 -0.000000501 0.000000803 -0.000000293 16 6 -0.000000363 0.000000979 -0.000000027 17 6 0.000000007 -0.000000262 -0.000000045 18 6 -0.000000279 0.000000005 0.000000137 19 6 0.000000103 -0.000001751 -0.000000877 20 6 -0.000000063 -0.000000734 -0.000000295 21 6 0.000000172 -0.000001142 -0.000000435 22 6 0.000000340 -0.000001604 -0.000001044 23 6 -0.000000255 -0.000001460 -0.000000694 24 6 -0.000000378 -0.000001126 -0.000000388 25 6 -0.000000231 -0.000000736 -0.000000561 26 6 -0.000000179 0.000000470 0.000000094 27 6 -0.000000109 0.000000561 -0.000000012 28 6 -0.000000103 0.000001108 0.000000228 29 6 0.000000171 0.000001055 0.000000411 30 6 0.000000068 0.000001230 0.000000686 31 6 -0.000000158 0.000001000 0.000000668 32 1 0.000000639 -0.000000847 0.000000317 33 1 0.000000571 0.000000427 0.000000808 34 1 -0.000000284 -0.000000247 0.000000091 35 1 0.000000037 0.000000688 0.000000252 36 1 0.000000117 -0.000000219 -0.000000227 37 1 0.000000138 -0.000000703 -0.000000247 38 1 0.000000158 -0.000001470 -0.000000646 39 1 -0.000000353 -0.000001166 -0.000001022 40 1 -0.000000289 -0.000000528 -0.000000861 41 1 -0.000000201 0.000000530 -0.000000064 42 1 -0.000000105 0.000001413 0.000000610 43 1 0.000000020 0.000001394 0.000000817 44 1 0.000000373 0.000000285 0.000000583 45 1 0.000000306 -0.000000340 0.000000450 46 1 -0.000000458 0.000000549 -0.000000315 47 1 -0.000000527 0.000000837 -0.000000289 48 1 -0.000000384 0.000000921 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001861 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000621 RMS 0.000000132 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 22 23 24 25 26 27 28 29 30 21 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= -1.00D-10 DEPred=-1.24D-11 R= 8.12D+00 Trust test= 8.12D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00207 0.00375 0.00576 0.00686 0.00756 Eigenvalues --- 0.01020 0.01157 0.01242 0.01649 0.01735 Eigenvalues --- 0.01874 0.01963 0.02006 0.02030 0.02066 Eigenvalues --- 0.02115 0.02153 0.02158 0.02180 0.02184 Eigenvalues --- 0.02206 0.02216 0.02243 0.02261 0.02281 Eigenvalues --- 0.02290 0.02447 0.02476 0.02644 0.02768 Eigenvalues --- 0.03138 0.03348 0.03728 0.04341 0.04666 Eigenvalues --- 0.05007 0.05174 0.05496 0.05541 0.05631 Eigenvalues --- 0.06053 0.06386 0.06559 0.07308 0.07642 Eigenvalues --- 0.08302 0.08878 0.09161 0.09789 0.12088 Eigenvalues --- 0.13505 0.13828 0.14640 0.15081 0.15270 Eigenvalues --- 0.15732 0.15795 0.15963 0.15989 0.16002 Eigenvalues --- 0.16007 0.16019 0.16055 0.16968 0.17409 Eigenvalues --- 0.18795 0.19195 0.20716 0.21144 0.21877 Eigenvalues --- 0.21946 0.22378 0.22854 0.23054 0.23490 Eigenvalues --- 0.23722 0.24218 0.24538 0.24762 0.24892 Eigenvalues --- 0.25143 0.25934 0.26387 0.27288 0.27729 Eigenvalues --- 0.29166 0.29648 0.30102 0.31262 0.31829 Eigenvalues --- 0.32719 0.33506 0.34432 0.34495 0.34574 Eigenvalues --- 0.34648 0.34820 0.35035 0.35144 0.35485 Eigenvalues --- 0.35496 0.35521 0.35575 0.35609 0.35708 Eigenvalues --- 0.35972 0.36120 0.36370 0.37708 0.38271 Eigenvalues --- 0.39140 0.40227 0.40766 0.42170 0.42589 Eigenvalues --- 0.43079 0.44388 0.45616 0.45817 0.46091 Eigenvalues --- 0.46567 0.46972 0.47619 0.48259 0.48605 Eigenvalues --- 0.49421 0.49887 0.50365 0.50960 0.52304 Eigenvalues --- 0.52968 0.53876 0.54485 0.55224 0.60176 Eigenvalues --- 0.64404 0.67023 1.26124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-9.54665361D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.15406 0.26174 0.16963 0.32518 0.08939 Iteration 1 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91796 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.566341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989271 7.925547 6.668343 2 9 0 -2.028234 10.802303 2.837144 3 9 0 2.391103 9.503504 -0.018389 4 8 0 1.075347 8.397860 4.446936 5 7 0 1.119884 11.156102 5.091830 6 7 0 2.129488 10.893409 5.951709 7 7 0 2.733819 12.507385 4.485934 8 7 0 -0.506218 7.357880 6.483810 9 7 0 3.781042 4.284461 11.992060 10 6 0 3.068727 11.728242 5.548431 11 6 0 1.501771 12.113253 4.226171 12 6 0 -0.106922 10.393140 5.136782 13 6 0 -0.065876 9.168158 4.181987 14 6 0 -1.361321 8.310560 4.364271 15 6 0 -1.360251 7.093001 3.428838 16 6 0 -1.492470 7.854034 5.793641 17 6 0 -2.205975 7.239943 8.036166 18 6 0 -0.887110 7.011711 7.763653 19 6 0 2.993958 4.749284 11.278834 20 6 0 0.112630 6.436726 8.682845 21 6 0 -0.104839 6.412655 10.065342 22 6 0 0.834278 5.857813 10.919755 23 6 0 2.016934 5.323380 10.396753 24 6 0 2.249896 5.351644 9.017932 25 6 0 1.301817 5.905291 8.171678 26 6 0 0.050675 9.656702 2.740778 27 6 0 1.176477 9.341463 1.982420 28 6 0 1.295304 9.822048 0.688310 29 6 0 0.326974 10.619198 0.100288 30 6 0 -0.801759 10.940562 0.845822 31 6 0 -0.918486 10.458266 2.137926 32 1 0 4.028411 11.781731 6.042100 33 1 0 0.857911 12.485118 3.442040 34 1 0 0.938955 7.978518 5.313693 35 1 0 -2.220448 8.942253 4.126645 36 1 0 -2.753890 7.027076 8.941800 37 1 0 -1.006056 6.846838 10.484556 38 1 0 0.661445 5.844416 11.989766 39 1 0 3.168337 4.939337 8.616003 40 1 0 1.476616 5.924595 7.102458 41 1 0 1.956730 8.728784 2.413416 42 1 0 0.456137 10.978334 -0.913417 43 1 0 -1.591114 11.560459 0.437690 44 1 0 -0.943937 11.045954 4.885519 45 1 0 -0.221657 10.056376 6.167668 46 1 0 -0.473676 6.482265 3.610620 47 1 0 -2.250297 6.481975 3.596790 48 1 0 -1.354223 7.413453 2.384612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886451 0.000000 3 F 8.726441 5.419546 0.000000 4 O 4.656055 4.243228 4.784641 0.000000 5 N 5.459582 3.888372 5.519187 2.832979 0.000000 6 N 5.960157 5.195717 6.135337 3.098923 1.351924 7 N 7.649177 5.320053 5.424913 4.431732 2.190402 8 N 2.553791 5.242018 7.434834 2.780604 4.359851 9 N 9.350754 12.650788 13.168950 9.009426 10.095266 10 C 7.239754 5.847003 6.033085 4.034638 2.081782 11 C 6.608369 4.013592 5.061422 3.746294 1.345860 12 C 4.091776 3.024432 5.797186 2.419667 1.445402 13 C 4.033892 2.886153 4.877742 1.402122 2.487120 14 C 2.847315 2.997611 5.891648 2.439632 3.844845 15 C 3.720381 3.815131 5.636183 2.944710 5.042361 16 C 1.735116 4.209538 7.182102 2.950093 4.268559 17 C 1.718878 6.304905 9.546345 4.999042 5.921719 18 C 2.540448 6.319908 8.804311 4.095517 5.323781 19 C 8.194162 11.537919 12.271646 7.979224 9.101565 20 C 3.987053 7.603537 9.503054 4.766109 6.015185 21 C 4.706207 8.672676 10.838114 6.074568 6.981122 22 C 6.080259 9.898008 11.634336 6.957539 7.881507 23 C 6.762721 10.174953 11.228919 6.763087 7.935209 24 C 6.292409 9.285161 9.945501 5.617207 7.098094 25 C 4.975427 7.970396 9.011708 4.487527 6.090121 26 C 5.259652 2.375615 3.621336 2.354912 2.986446 27 C 6.427764 3.624193 2.346234 2.640918 3.600632 28 C 7.597045 4.077289 1.342263 4.025414 4.604506 29 C 7.835342 3.615371 2.349358 4.938395 5.082565 30 C 6.912111 2.342801 3.606434 4.791333 4.665593 31 C 5.588157 1.356026 4.063822 3.681327 3.656157 32 H 8.031824 6.921992 6.678370 4.766102 3.123132 33 H 6.782296 3.395232 4.818223 4.214590 2.134648 34 H 4.155579 4.786571 5.732837 0.972481 3.190455 35 H 2.843416 2.271463 6.225971 3.355772 4.121957 36 H 2.455863 7.214274 10.624907 6.061840 6.846696 37 H 4.433986 8.670263 11.353873 6.571968 7.222940 38 H 6.780587 10.751070 12.671875 7.974063 8.718124 39 H 7.115263 9.735190 9.797370 5.807161 7.433984 40 H 4.912882 7.366744 8.021929 3.651008 5.615920 41 H 6.573623 4.512091 2.588928 2.240881 3.710268 42 H 8.869805 4.502198 2.592353 5.981275 6.044432 43 H 7.347684 2.554065 4.505233 5.760737 5.401300 44 H 4.135069 2.330430 6.127802 3.358908 2.077031 45 H 3.528568 3.861673 6.737915 2.719157 2.041215 46 H 4.214374 4.655925 5.523093 2.601615 5.155402 47 H 3.473388 4.392221 6.613755 3.931064 5.953212 48 H 4.613672 3.484735 4.916319 3.335422 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441851 6.403651 0.000000 9 N 9.104486 11.182804 7.626751 0.000000 10 C 1.319753 1.359458 5.723218 9.871051 0.000000 11 C 2.204434 1.319379 5.634050 11.260288 2.086134 12 C 2.432264 3.600479 3.344656 9.971312 3.469395 13 C 3.305757 4.368194 2.961316 9.982311 4.271643 14 C 4.623507 5.865008 2.476135 10.041740 5.719100 15 C 5.743367 6.869819 3.183141 10.375431 6.752331 16 C 4.730896 6.420693 1.301997 8.886630 5.989503 17 C 6.040614 8.046842 2.304972 7.760693 7.359085 18 C 5.239331 7.352347 1.379460 6.863597 6.542288 19 C 8.177765 10.315004 6.484463 1.159420 9.030447 20 C 5.602575 7.831832 2.463179 5.388915 6.823724 21 C 6.480074 8.736906 3.725846 4.831307 7.663517 22 C 7.191403 9.445588 4.870805 3.508375 8.264734 23 C 7.127153 9.330683 5.081005 2.595465 8.101528 24 C 6.334618 8.483975 4.247696 3.511229 7.305405 25 C 5.522193 7.695647 2.868432 4.834146 6.626474 26 C 4.020073 4.286167 4.427753 11.329733 4.613332 27 C 4.367152 4.326194 5.198901 11.513033 4.689750 28 C 5.435720 4.868503 6.550223 12.830376 5.513564 29 C 6.128897 5.347153 7.216630 13.909483 6.199149 30 C 5.887658 5.310900 6.686543 13.767511 6.141305 31 C 4.901474 4.801184 5.354350 12.542146 5.398356 32 H 2.098379 2.150394 6.350467 9.574564 1.080539 33 H 3.232474 2.146914 6.115700 12.202390 3.146021 34 H 3.212636 4.941393 1.960328 8.143961 4.318734 35 H 5.104881 6.114247 3.317386 10.935157 6.144801 36 H 6.909165 8.944467 3.347115 7.715657 8.216982 37 H 6.837622 9.056044 4.064108 5.635126 8.049677 38 H 8.006597 10.246823 5.828341 3.487886 9.050150 39 H 6.605198 8.632592 4.888553 3.493141 7.450447 40 H 5.141943 7.194435 2.523621 5.648772 6.215476 41 H 4.151501 4.379158 4.951120 10.715901 4.479018 42 H 7.066632 6.056305 8.291730 14.913561 7.010240 43 H 6.685226 5.999166 7.442730 14.673230 6.918232 44 H 3.256682 3.977605 4.043268 10.887890 4.123887 45 H 2.505025 4.191720 2.731813 9.124700 3.742355 46 H 5.631639 6.881590 3.003827 9.653057 6.619970 47 H 6.647474 7.870042 3.484811 10.568192 7.721673 48 H 6.080339 6.861180 4.186361 11.334222 6.941876 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336623 1.553672 0.000000 14 C 4.762020 2.550966 1.564250 0.000000 15 C 5.833510 3.921584 2.559085 1.535411 0.000000 16 C 5.437223 2.966188 2.521810 1.506225 2.487759 17 C 7.211975 4.770231 4.811729 3.916947 4.686610 18 C 6.651786 4.352380 4.260636 3.669834 4.361317 19 C 10.305082 8.899066 8.902487 8.914164 9.277639 20 C 7.349463 5.317516 5.267856 4.932936 5.495876 21 C 8.317087 6.335217 6.496783 6.138648 6.788381 22 C 9.185866 7.409307 7.560832 7.335598 7.902878 23 C 9.189333 7.607925 7.598930 7.531712 7.942844 24 C 8.321059 6.784880 6.581409 6.591861 6.877751 25 C 7.358382 5.597850 5.332403 5.232014 5.567027 26 C 3.216631 2.511575 1.526219 2.538023 3.006111 27 C 3.580929 3.564145 2.532108 3.629930 3.685471 28 C 4.220037 4.699073 3.806069 4.780684 4.691499 29 C 4.542605 5.060201 4.349726 5.134365 5.134203 30 C 4.255374 4.381187 3.848757 4.428262 4.667720 31 C 3.599638 3.107413 2.563106 3.124958 3.631339 32 H 3.129124 4.455196 5.201343 6.626715 7.605985 33 H 1.080602 2.859970 3.521808 4.816891 5.830553 34 H 4.312250 2.637339 1.925017 2.510562 3.102123 35 H 4.890813 2.755438 2.167089 1.092520 2.155599 36 H 8.137383 5.728437 5.870730 4.953822 5.686768 37 H 8.555215 6.479459 6.781950 6.302903 7.068890 38 H 10.013883 8.261033 8.516905 8.265689 8.884576 39 H 8.573980 7.250950 6.928461 7.068251 7.214781 40 H 6.824452 5.132190 4.629162 4.609163 4.786279 41 H 3.866225 3.800718 2.722467 3.871719 3.835262 42 H 5.366261 6.104457 5.432530 6.186612 6.103299 43 H 4.921799 5.064279 4.697788 5.102223 5.381305 44 H 2.748700 1.090822 2.189079 2.815721 4.233329 45 H 3.312153 1.090551 2.180855 2.756619 4.192753 46 H 5.999110 4.214097 2.776109 2.167617 1.091814 47 H 6.795986 4.718352 3.511372 2.173253 1.092585 48 H 5.799669 4.243669 2.823010 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614952 5.704188 0.000000 20 C 3.596193 2.537574 1.474789 4.229500 0.000000 21 C 4.717046 3.035908 2.503715 3.720472 1.399704 22 C 5.972914 4.412313 3.775664 2.453975 2.420679 23 C 6.317338 5.203705 4.268155 1.436046 2.793456 24 C 5.537446 4.938049 3.764285 2.455228 2.420246 25 C 4.154599 3.755564 2.486373 3.722111 1.399242 26 C 3.866638 6.242943 5.753668 10.278330 6.758716 27 C 4.884786 7.246048 6.565728 10.526854 7.380037 28 C 6.140780 8.539158 7.919685 11.864972 8.761947 29 C 6.585650 8.989625 8.556584 12.904595 9.549832 30 C 5.872363 8.207767 7.956101 12.711692 9.085129 31 C 4.525013 6.841379 6.597616 11.465422 7.750610 32 H 6.780020 7.966914 7.062520 8.828861 7.132739 33 H 5.700988 7.616118 7.188854 11.217003 8.037694 34 H 2.481466 4.224681 3.204923 7.087587 3.796197 35 H 2.119681 4.264085 4.328118 9.794122 5.699112 36 H 3.490837 1.079674 2.207518 6.609676 2.938113 37 H 4.822419 2.754806 2.728488 4.585926 2.160050 38 H 6.860749 5.079424 4.649799 2.673079 3.404079 39 H 6.179346 5.874712 4.633345 2.675294 3.403526 40 H 3.775078 4.020377 2.684437 4.596281 2.149502 41 H 4.907962 7.152627 6.297682 9.772814 6.925313 42 H 7.651337 10.057706 9.634831 13.924532 10.622262 43 H 6.514102 8.762519 8.651962 13.599462 9.855858 44 H 3.363619 5.099513 4.956007 9.799467 6.064734 45 H 2.570054 3.919324 3.501426 8.039243 4.420377 46 H 2.772232 4.812524 4.207008 8.592392 5.106201 47 H 2.698704 4.503836 4.416066 9.461407 5.608335 48 H 3.440160 5.718011 5.414210 10.252397 6.540136 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012320 9.052142 9.014311 7.922927 6.718119 27 C 8.692141 9.598379 9.362283 8.159002 7.080247 28 C 10.075371 10.982267 10.724394 9.501493 8.446409 29 C 10.825145 11.831695 11.701232 10.534189 9.397796 30 C 10.295008 11.401538 11.433199 10.360115 9.134941 31 C 8.937166 10.067616 10.158345 9.135137 7.878166 32 H 7.880179 8.311848 8.044834 7.305116 6.819235 33 H 9.037136 9.991895 10.049968 9.160494 8.115458 34 H 5.110734 5.994687 5.835177 4.726565 3.549368 35 H 6.792849 8.061728 8.388438 7.536653 6.163747 36 H 2.942334 4.260801 5.270695 5.277380 4.277878 37 H 1.084641 2.134103 3.386311 3.871410 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405688 2.155061 1.084010 2.148114 40 H 3.393801 3.871540 3.392017 2.143659 1.083586 41 H 8.256300 9.047661 8.679520 7.423655 6.446596 42 H 11.903499 12.899097 12.741057 11.554606 10.439823 43 H 11.018193 12.176879 12.292359 11.266024 10.008223 44 H 7.000151 8.154193 8.478697 7.726744 6.501436 45 H 5.336873 6.428473 6.730357 6.030513 4.854744 46 H 6.465626 7.451452 7.321048 6.159153 4.928338 47 H 6.815421 7.970571 8.111171 7.135696 5.820625 48 H 7.845774 8.947526 8.940218 7.825705 6.543640 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721586 2.393541 1.384112 32 H 5.588995 5.528963 6.322445 7.096285 7.144187 33 H 3.023795 3.480595 3.855683 3.864047 3.446811 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754826 4.036851 4.995668 5.051044 4.095084 36 H 7.296109 8.320886 9.608743 10.028330 9.201687 37 H 8.305307 9.125399 10.493549 11.128373 10.474040 38 H 10.022492 10.613272 11.997760 12.816789 12.340954 39 H 8.154240 8.206744 9.497234 10.623162 10.590188 40 H 5.914913 6.162780 7.507617 8.508311 8.336451 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742114 3.978621 4.912099 4.969484 4.043571 45 H 3.460850 4.470143 5.690295 6.118077 5.425896 46 H 3.332960 3.680904 4.777378 5.484313 5.256250 47 H 4.013244 4.746119 5.673326 5.998705 5.435539 48 H 2.670723 3.206778 3.962166 4.280346 3.887620 31 32 33 34 35 31 C 0.000000 32 H 6.439405 0.000000 33 H 2.994066 4.160185 0.000000 34 H 4.436749 4.953762 4.880482 0.000000 35 H 2.819291 7.125998 4.743087 3.509942 0.000000 36 H 7.838015 8.775797 8.548842 5.263602 5.209433 37 H 9.094852 8.332733 9.212036 5.639290 6.803569 38 H 10.992841 9.053336 10.825947 7.014367 8.929198 39 H 9.440667 7.360915 9.436460 5.011189 8.075684 40 H 7.137036 6.476270 7.538032 2.776213 5.624056 41 H 3.366582 5.174910 4.046668 3.163917 4.519904 42 H 3.386850 7.860395 4.626211 6.928847 6.059039 43 H 2.134960 7.939612 3.984826 6.557969 4.567214 44 H 2.809856 5.157838 2.720566 3.624608 2.575058 45 H 4.109247 4.588649 3.807007 2.528595 3.066302 46 H 4.263247 7.366494 6.151081 2.671096 3.060887 47 H 4.439921 8.572580 6.761852 3.919020 2.516864 48 H 3.085711 7.837846 5.633248 3.762642 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338270 0.000000 38 H 4.727927 2.459891 0.000000 39 H 6.287891 4.955362 4.299529 0.000000 40 H 4.742977 4.295670 4.955473 2.474565 0.000000 41 H 8.228338 8.801313 10.084830 7.368852 5.484624 42 H 11.092431 12.211514 13.888535 11.603249 9.530788 43 H 9.706878 11.113056 13.084250 11.548871 9.251652 44 H 5.990052 6.998975 8.950060 8.253368 6.082945 45 H 4.825419 5.436170 7.239979 6.608366 4.563944 46 H 5.823888 6.904153 8.479707 6.379557 4.038263 47 H 5.396284 7.008751 8.906557 7.545451 5.146869 48 H 6.716031 8.127199 9.939002 8.087338 5.699861 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460318 5.965940 4.524017 0.000000 45 H 4.538973 7.172948 6.080322 1.773375 0.000000 46 H 3.519520 6.445627 6.091322 4.761698 4.401849 47 H 4.914021 6.919827 6.017095 4.919076 4.847797 48 H 3.562771 5.182932 4.587404 4.429214 4.751764 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327628 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5815049298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5390541400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2811 392. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 4.12D-15 for 2931 902. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 2 cycles NFock= 2 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 0.000000057 0.000000453 0.000000207 2 9 0.000000139 0.000000950 0.000000706 3 9 -0.000000385 0.000000883 0.000000136 4 8 -0.000000225 -0.000000005 -0.000000042 5 7 0.000000232 -0.000000012 0.000000638 6 7 0.000000526 -0.000000492 0.000000327 7 7 0.000000473 -0.000000190 0.000000665 8 7 -0.000000089 0.000000021 -0.000000333 9 7 -0.000000139 -0.000002184 -0.000001216 10 6 0.000000482 -0.000000466 0.000000520 11 6 0.000000739 -0.000000046 0.000000591 12 6 0.000000521 0.000000064 0.000000438 13 6 -0.000000089 0.000000322 0.000000254 14 6 -0.000000072 0.000000420 0.000000128 15 6 -0.000000404 0.000000770 -0.000000143 16 6 -0.000000051 0.000000125 -0.000000020 17 6 0.000000031 -0.000000067 -0.000000101 18 6 -0.000000148 -0.000000370 -0.000000124 19 6 -0.000000462 -0.000001441 -0.000001343 20 6 -0.000000103 -0.000000644 -0.000000487 21 6 0.000000063 -0.000000957 -0.000000396 22 6 0.000000301 -0.000001404 -0.000000789 23 6 -0.000000007 -0.000001464 -0.000000748 24 6 -0.000000296 -0.000001133 -0.000000482 25 6 -0.000000199 -0.000000794 -0.000000649 26 6 0.000000009 0.000000611 0.000000313 27 6 -0.000000034 0.000000559 0.000000016 28 6 -0.000000117 0.000000835 0.000000086 29 6 -0.000000092 0.000001173 0.000000481 30 6 0.000000069 0.000001216 0.000000627 31 6 -0.000000093 0.000001139 0.000000515 32 1 0.000000633 -0.000000722 0.000000457 33 1 0.000000494 0.000000399 0.000000810 34 1 -0.000000096 0.000000006 -0.000000195 35 1 -0.000000050 0.000000853 0.000000278 36 1 0.000000033 -0.000000240 -0.000000058 37 1 0.000000088 -0.000000905 -0.000000288 38 1 0.000000080 -0.000001522 -0.000000686 39 1 -0.000000440 -0.000001168 -0.000001030 40 1 -0.000000361 -0.000000543 -0.000000720 41 1 -0.000000244 0.000000365 -0.000000090 42 1 -0.000000105 0.000001377 0.000000545 43 1 0.000000125 0.000001457 0.000000873 44 1 0.000000361 0.000000438 0.000000622 45 1 0.000000367 -0.000000094 0.000000429 46 1 -0.000000511 0.000000557 -0.000000417 47 1 -0.000000525 0.000000864 -0.000000194 48 1 -0.000000485 0.000001005 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002184 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000571 RMS 0.000000087 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 22 23 24 25 26 27 28 29 30 21 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= 9.50D-11 DEPred=-1.57D-11 R=-6.07D+00 Trust test=-6.07D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00251 0.00379 0.00606 0.00719 Eigenvalues --- 0.00818 0.01081 0.01224 0.01457 0.01708 Eigenvalues --- 0.01782 0.01875 0.02024 0.02056 0.02093 Eigenvalues --- 0.02136 0.02148 0.02162 0.02173 0.02194 Eigenvalues --- 0.02215 0.02220 0.02232 0.02257 0.02280 Eigenvalues --- 0.02292 0.02405 0.02517 0.02644 0.02716 Eigenvalues --- 0.02971 0.03431 0.04185 0.04489 0.04715 Eigenvalues --- 0.05039 0.05271 0.05507 0.05580 0.05736 Eigenvalues --- 0.05863 0.06434 0.06596 0.06631 0.07742 Eigenvalues --- 0.08537 0.08887 0.09357 0.10130 0.11856 Eigenvalues --- 0.13481 0.13838 0.14355 0.14935 0.15258 Eigenvalues --- 0.15765 0.15829 0.15946 0.15980 0.15994 Eigenvalues --- 0.16007 0.16048 0.16073 0.16783 0.17503 Eigenvalues --- 0.18690 0.19161 0.19206 0.21219 0.21369 Eigenvalues --- 0.21956 0.22168 0.22598 0.22878 0.23159 Eigenvalues --- 0.23630 0.23957 0.24417 0.24683 0.25036 Eigenvalues --- 0.25100 0.26234 0.26488 0.27282 0.28016 Eigenvalues --- 0.28608 0.29151 0.30379 0.30981 0.32341 Eigenvalues --- 0.32648 0.33318 0.34121 0.34470 0.34584 Eigenvalues --- 0.34741 0.34916 0.34933 0.35326 0.35471 Eigenvalues --- 0.35490 0.35530 0.35564 0.35617 0.35697 Eigenvalues --- 0.35987 0.36063 0.36453 0.38105 0.39396 Eigenvalues --- 0.39759 0.39997 0.41377 0.42219 0.42928 Eigenvalues --- 0.43855 0.44208 0.45589 0.45678 0.46176 Eigenvalues --- 0.46647 0.47467 0.47734 0.48391 0.48550 Eigenvalues --- 0.49110 0.49966 0.51133 0.51841 0.52441 Eigenvalues --- 0.53589 0.53820 0.55858 0.58122 0.62177 Eigenvalues --- 0.64646 0.67538 1.26636 Eigenvalue 1 is 2.39D-07 Eigenvector: D76 D75 D74 D73 D13 1 0.29890 0.27242 0.23109 0.20462 0.18991 D19 D12 D18 D58 D46 1 -0.18418 0.16111 -0.15761 -0.15693 0.15423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-3.29705495D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.38540 0.20264 0.11500 0.11667 0.18029 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.521418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989271 7.925550 6.668346 2 9 0 -2.028233 10.802302 2.837141 3 9 0 2.391107 9.503499 -0.018386 4 8 0 1.075344 8.397860 4.446938 5 7 0 1.119882 11.156104 5.091830 6 7 0 2.129485 10.893414 5.951711 7 7 0 2.733816 12.507388 4.485934 8 7 0 -0.506218 7.357881 6.483810 9 7 0 3.781044 4.284456 11.992055 10 6 0 3.068723 11.728248 5.548433 11 6 0 1.501769 12.113253 4.226169 12 6 0 -0.106923 10.393141 5.136781 13 6 0 -0.065877 9.168158 4.181988 14 6 0 -1.361322 8.310561 4.364272 15 6 0 -1.360254 7.093003 3.428839 16 6 0 -1.492471 7.854035 5.793642 17 6 0 -2.205975 7.239946 8.036168 18 6 0 -0.887110 7.011712 7.763653 19 6 0 2.993960 4.749281 11.278830 20 6 0 0.112630 6.436726 8.682844 21 6 0 -0.104838 6.412653 10.065342 22 6 0 0.834280 5.857811 10.919754 23 6 0 2.016936 5.323378 10.396750 24 6 0 2.249896 5.351643 9.017929 25 6 0 1.301817 5.905292 8.171676 26 6 0 0.050676 9.656701 2.740778 27 6 0 1.176479 9.341460 1.982423 28 6 0 1.295307 9.822043 0.688311 29 6 0 0.326979 10.619194 0.100288 30 6 0 -0.801755 10.940560 0.845821 31 6 0 -0.918485 10.458265 2.137924 32 1 0 4.028406 11.781740 6.042104 33 1 0 0.857910 12.485117 3.442037 34 1 0 0.938952 7.978519 5.313697 35 1 0 -2.220449 8.942255 4.126646 36 1 0 -2.753889 7.027079 8.941803 37 1 0 -1.006054 6.846836 10.484557 38 1 0 0.661448 5.844413 11.989764 39 1 0 3.168338 4.939337 8.615999 40 1 0 1.476615 5.924596 7.102456 41 1 0 1.956731 8.728781 2.413420 42 1 0 0.456143 10.978330 -0.913417 43 1 0 -1.591110 11.560456 0.437688 44 1 0 -0.943938 11.045954 4.885518 45 1 0 -0.221659 10.056378 6.167668 46 1 0 -0.473678 6.482267 3.610619 47 1 0 -2.250298 6.481975 3.596793 48 1 0 -1.354228 7.413455 2.384613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886454 0.000000 3 F 8.726441 5.419547 0.000000 4 O 4.656052 4.243228 4.784641 0.000000 5 N 5.459581 3.888371 5.519187 2.832981 0.000000 6 N 5.960155 5.195717 6.135338 3.098926 1.351924 7 N 7.649176 5.320052 5.424914 4.431735 2.190402 8 N 2.553791 5.242019 7.434831 2.780601 4.359852 9 N 9.350754 12.650789 13.168942 9.009422 10.095268 10 C 7.239752 5.847003 6.033087 4.034642 2.081782 11 C 6.608368 4.013590 5.061422 3.746295 1.345860 12 C 4.091775 3.024432 5.797186 2.419667 1.445401 13 C 4.033892 2.886153 4.877742 1.402122 2.487120 14 C 2.847315 2.997611 5.891648 2.439631 3.844845 15 C 3.720381 3.815128 5.636183 2.944710 5.042361 16 C 1.735116 4.209539 7.182101 2.950091 4.268559 17 C 1.718878 6.304907 9.546343 4.999039 5.921718 18 C 2.540448 6.319910 8.804308 4.095514 5.323781 19 C 8.194162 11.537920 12.271638 7.979220 9.101566 20 C 3.987053 7.603538 9.503050 4.766106 6.015186 21 C 4.706207 8.672679 10.838110 6.074564 6.981123 22 C 6.080259 9.898010 11.634330 6.957536 7.881508 23 C 6.762721 10.174954 11.228912 6.763083 7.935211 24 C 6.292409 9.285161 9.945493 5.617202 7.098095 25 C 4.975427 7.970396 9.011701 4.487522 6.090122 26 C 5.259652 2.375615 3.621336 2.354912 2.986446 27 C 6.427764 3.624193 2.346234 2.640918 3.600632 28 C 7.597046 4.077290 1.342263 4.025414 4.604505 29 C 7.835344 3.615372 2.349358 4.938395 5.082564 30 C 6.912113 2.342801 3.606434 4.791333 4.665591 31 C 5.588159 1.356026 4.063822 3.681327 3.656156 32 H 8.031822 6.921992 6.678373 4.766107 3.123132 33 H 6.782295 3.395230 4.818222 4.214591 2.134648 34 H 4.155576 4.786571 5.732837 0.972481 3.190456 35 H 2.843416 2.271463 6.225972 3.355772 4.121956 36 H 2.455863 7.214276 10.624905 6.061837 6.846696 37 H 4.433987 8.670267 11.353870 6.571966 7.222943 38 H 6.780588 10.751073 12.671870 7.974059 8.718126 39 H 7.115262 9.735189 9.797360 5.807157 7.433985 40 H 4.912881 7.366742 8.021921 3.651003 5.615919 41 H 6.573622 4.512091 2.588928 2.240881 3.710269 42 H 8.869807 4.502199 2.592353 5.981275 6.044431 43 H 7.347687 2.554065 4.505233 5.760736 5.401298 44 H 4.135067 2.330432 6.127803 3.358908 2.077030 45 H 3.528567 3.861674 6.737914 2.719157 2.041214 46 H 4.214376 4.655922 5.523088 2.601614 5.155402 47 H 3.473388 4.392221 6.613756 3.931064 5.953212 48 H 4.613672 3.484731 4.916322 3.335425 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441853 6.403652 0.000000 9 N 9.104489 11.182806 7.626751 0.000000 10 C 1.319753 1.359458 5.723220 9.871054 0.000000 11 C 2.204434 1.319379 5.634050 11.260290 2.086134 12 C 2.432264 3.600479 3.344656 9.971314 3.469394 13 C 3.305759 4.368194 2.961315 9.982309 4.271645 14 C 4.623508 5.865008 2.476135 10.041739 5.719101 15 C 5.743369 6.869820 3.183141 10.375430 6.752334 16 C 4.730896 6.420694 1.301997 8.886629 5.989503 17 C 6.040613 8.046841 2.304972 7.760693 7.359084 18 C 5.239332 7.352348 1.379460 6.863597 6.542288 19 C 8.177767 10.315006 6.484463 1.159420 9.030449 20 C 5.602576 7.831833 2.463179 5.388915 6.823725 21 C 6.480075 8.736907 3.725846 4.831307 7.663518 22 C 7.191405 9.445589 4.870805 3.508375 8.264736 23 C 7.127155 9.330684 5.081004 2.595465 8.101530 24 C 6.334620 8.483976 4.247695 3.511229 7.305407 25 C 5.522195 7.695648 2.868431 4.834147 6.626476 26 C 4.020074 4.286167 4.427752 11.329730 4.613333 27 C 4.367154 4.326196 5.198898 11.513027 4.689752 28 C 5.435721 4.868503 6.550221 12.830370 5.513565 29 C 6.128897 5.347152 7.216629 13.909479 6.199149 30 C 5.887657 5.310898 6.686542 13.767509 6.141304 31 C 4.901474 4.801183 5.354350 12.542144 5.398356 32 H 2.098379 2.150394 6.350469 9.574569 1.080539 33 H 3.232474 2.146914 6.115699 12.202392 3.146021 34 H 3.212639 4.941396 1.960325 8.143959 4.318738 35 H 5.104881 6.114246 3.317386 10.935157 6.144800 36 H 6.909163 8.944466 3.347115 7.715657 8.216980 37 H 6.837623 9.056046 4.064109 5.635126 8.049678 38 H 8.006599 10.246825 5.828341 3.487886 9.050151 39 H 6.605201 8.632592 4.888553 3.493141 7.450449 40 H 5.141945 7.194435 2.523620 5.648773 6.215478 41 H 4.151504 4.379161 4.951117 10.715894 4.479021 42 H 7.066631 6.056303 8.291728 14.913555 7.010239 43 H 6.685225 5.999163 7.442730 14.673228 6.918230 44 H 3.256681 3.977604 4.043269 10.887892 4.123886 45 H 2.505024 4.191719 2.731814 9.124703 3.742354 46 H 5.631641 6.881590 3.003829 9.653057 6.619973 47 H 6.647476 7.870043 3.484809 10.568189 7.721675 48 H 6.080342 6.861182 4.186362 11.334223 6.941880 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336623 1.553672 0.000000 14 C 4.762020 2.550965 1.564250 0.000000 15 C 5.833509 3.921583 2.559085 1.535411 0.000000 16 C 5.437222 2.966188 2.521809 1.506225 2.487759 17 C 7.211975 4.770230 4.811728 3.916947 4.686610 18 C 6.651787 4.352380 4.260635 3.669834 4.361317 19 C 10.305083 8.899067 8.902485 8.914163 9.277638 20 C 7.349464 5.317517 5.267855 4.932936 5.495876 21 C 8.317089 6.335218 6.496782 6.138648 6.788381 22 C 9.185868 7.409308 7.560831 7.335598 7.902878 23 C 9.189334 7.607926 7.598928 7.531711 7.942843 24 C 8.321059 6.784880 6.581407 6.591860 6.877750 25 C 7.358382 5.597850 5.332401 5.232013 5.567026 26 C 3.216630 2.511576 1.526219 2.538023 3.006110 27 C 3.580929 3.564145 2.532108 3.629930 3.685470 28 C 4.220037 4.699073 3.806069 4.780685 4.691498 29 C 4.542603 5.060201 4.349726 5.134365 5.134202 30 C 4.255372 4.381187 3.848757 4.428262 4.667719 31 C 3.599636 3.107413 2.563106 3.124958 3.631337 32 H 3.129124 4.455195 5.201346 6.626717 7.605989 33 H 1.080602 2.859970 3.521807 4.816890 5.830551 34 H 4.312251 2.637338 1.925016 2.510562 3.102124 35 H 4.890812 2.755437 2.167089 1.092520 2.155599 36 H 8.137382 5.728437 5.870729 4.953822 5.686769 37 H 8.555217 6.479461 6.781950 6.302903 7.068890 38 H 10.013885 8.261034 8.516904 8.265689 8.884576 39 H 8.573980 7.250949 6.928458 7.068250 7.214780 40 H 6.824451 5.132189 4.629159 4.609161 4.786278 41 H 3.866226 3.800718 2.722467 3.871719 3.835262 42 H 5.366259 6.104457 5.432530 6.186612 6.103298 43 H 4.921796 5.064279 4.697788 5.102224 5.381303 44 H 2.748700 1.090822 2.189078 2.815720 4.233327 45 H 3.312153 1.090551 2.180855 2.756619 4.192754 46 H 5.999108 4.214097 2.776108 2.167618 1.091814 47 H 6.795985 4.718351 3.511371 2.173253 1.092585 48 H 5.799669 4.243669 2.823011 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614952 5.704188 0.000000 20 C 3.596193 2.537574 1.474789 4.229500 0.000000 21 C 4.717046 3.035908 2.503715 3.720472 1.399704 22 C 5.972914 4.412314 3.775664 2.453975 2.420679 23 C 6.317338 5.203706 4.268155 1.436046 2.793456 24 C 5.537446 4.938049 3.764285 2.455228 2.420246 25 C 4.154599 3.755565 2.486373 3.722111 1.399242 26 C 3.866637 6.242942 5.753667 10.278327 6.758714 27 C 4.884785 7.246046 6.565726 10.526848 7.380034 28 C 6.140779 8.539157 7.919683 11.864966 8.761943 29 C 6.585650 8.989625 8.556583 12.904591 9.549830 30 C 5.872364 8.207769 7.956101 12.711690 9.085128 31 C 4.525014 6.841380 6.597616 11.465421 7.750609 32 H 6.780021 7.966912 7.062521 8.828865 7.132740 33 H 5.700988 7.616118 7.188855 11.217005 8.037695 34 H 2.481464 4.224678 3.204919 7.087584 3.796194 35 H 2.119682 4.264086 4.328119 9.794122 5.699112 36 H 3.490837 1.079674 2.207518 6.609676 2.938113 37 H 4.822420 2.754806 2.728488 4.585926 2.160050 38 H 6.860749 5.079424 4.649799 2.673079 3.404079 39 H 6.179345 5.874712 4.633345 2.675294 3.403526 40 H 3.775076 4.020377 2.684437 4.596281 2.149502 41 H 4.907961 7.152625 6.297678 9.772807 6.925309 42 H 7.651337 10.057706 9.634829 13.924527 10.622259 43 H 6.514103 8.762521 8.651963 13.599461 9.855858 44 H 3.363618 5.099513 4.956007 9.799468 6.064735 45 H 2.570054 3.919323 3.501427 8.039245 4.420378 46 H 2.772234 4.812527 4.207010 8.592393 5.106202 47 H 2.698703 4.503836 4.416065 9.461404 5.608333 48 H 3.440160 5.718011 5.414210 10.252397 6.540137 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012319 9.052140 9.014309 7.922923 6.718115 27 C 8.692138 9.598375 9.362278 8.158996 7.080242 28 C 10.075368 10.982263 10.724389 9.501487 8.446404 29 C 10.825144 11.831693 11.701228 10.534183 9.397792 30 C 10.295008 11.401538 11.433197 10.360112 9.134938 31 C 8.937166 10.067616 10.158344 9.135135 7.878164 32 H 7.880180 8.311850 8.044836 7.305119 6.819238 33 H 9.037138 9.991896 10.049969 9.160494 8.115457 34 H 5.110730 5.994684 5.835174 4.726562 3.549364 35 H 6.792849 8.061729 8.388438 7.536652 6.163746 36 H 2.942334 4.260802 5.270696 5.277380 4.277879 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256296 9.047656 8.679513 7.423647 6.446589 42 H 11.903497 12.899094 12.741053 11.554600 10.439818 43 H 11.018194 12.176879 12.292358 11.266021 10.008221 44 H 7.000153 8.154195 8.478699 7.726744 6.501436 45 H 5.336875 6.428475 6.730359 6.030514 4.854745 46 H 6.465628 7.451453 7.321049 6.159154 4.928339 47 H 6.815419 7.970568 8.111168 7.135693 5.820622 48 H 7.845774 8.947526 8.940218 7.825705 6.543640 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588997 5.528967 6.322447 7.096285 7.144186 33 H 3.023794 3.480595 3.855682 3.864045 3.446808 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754826 4.036852 4.995669 5.051046 4.095086 36 H 7.296108 8.320884 9.608742 10.028331 9.201689 37 H 8.305307 9.125398 10.493548 11.128373 10.474041 38 H 10.022491 10.613269 11.997756 12.816787 12.340954 39 H 8.154235 8.206737 9.497226 10.623155 10.590183 40 H 5.914908 6.162774 7.507611 8.508306 8.336447 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378801 2.163071 1.083478 44 H 2.742115 3.978622 4.912100 4.969485 4.043572 45 H 3.460850 4.470143 5.690294 6.118077 5.425896 46 H 3.332956 3.680899 4.777373 5.484308 5.256245 47 H 4.013244 4.746119 5.673327 5.998706 5.435540 48 H 2.670723 3.206780 3.962168 4.280346 3.887618 31 32 33 34 35 31 C 0.000000 32 H 6.439405 0.000000 33 H 2.994064 4.160185 0.000000 34 H 4.436749 4.953766 4.880482 0.000000 35 H 2.819292 7.125997 4.743085 3.509941 0.000000 36 H 7.838017 8.775795 8.548842 5.263598 5.209433 37 H 9.094854 8.332734 9.212039 5.639286 6.803570 38 H 10.992841 9.053337 10.825950 7.014363 8.929198 39 H 9.440664 7.360919 9.436459 5.011186 8.075683 40 H 7.137032 6.476273 7.538030 2.776210 5.624055 41 H 3.366582 5.174915 4.046668 3.163917 4.519905 42 H 3.386850 7.860395 4.626208 6.928847 6.059041 43 H 2.134960 7.939610 3.984822 6.557968 4.567216 44 H 2.809857 5.157837 2.720567 3.624607 2.575056 45 H 4.109248 4.588648 3.807008 2.528593 3.066301 46 H 4.263243 7.366498 6.151077 2.671098 3.060887 47 H 4.439922 8.572583 6.761850 3.919020 2.516866 48 H 3.085708 7.837851 5.633246 3.762646 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338269 0.000000 38 H 4.727927 2.459891 0.000000 39 H 6.287891 4.955361 4.299528 0.000000 40 H 4.742977 4.295670 4.955472 2.474565 0.000000 41 H 8.228335 8.801310 10.084825 7.368844 5.484617 42 H 11.092432 12.211514 13.888532 11.603241 9.530782 43 H 9.706881 11.113059 13.084251 11.548867 9.251648 44 H 5.990052 6.998978 8.950062 8.253368 6.082944 45 H 4.825419 5.436172 7.239981 6.608367 4.563944 46 H 5.823891 6.904155 8.479708 6.379557 4.038263 47 H 5.396283 7.008749 8.906555 7.545448 5.146866 48 H 6.716031 8.127199 9.939002 8.087338 5.699861 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460319 5.965941 4.524018 0.000000 45 H 4.538973 7.172948 6.080323 1.773375 0.000000 46 H 3.519516 6.445622 6.091317 4.761696 4.401850 47 H 4.914021 6.919828 6.017096 4.919075 4.847797 48 H 3.562775 5.182932 4.587401 4.429212 4.751765 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327626 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5816153810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5391645866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000002 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3670 3510. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3247 383. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000001 0.000000306 0.000000094 2 9 0.000000217 0.000000952 0.000000761 3 9 -0.000000358 0.000000892 0.000000029 4 8 -0.000000039 0.000000139 -0.000000150 5 7 0.000000221 0.000000078 0.000000662 6 7 0.000000589 -0.000000615 0.000000187 7 7 0.000000555 -0.000000272 0.000000730 8 7 -0.000000130 -0.000000038 -0.000000089 9 7 -0.000000136 -0.000002041 -0.000001126 10 6 0.000000668 -0.000000506 0.000000392 11 6 0.000000586 0.000000146 0.000000803 12 6 0.000000313 0.000000088 0.000000427 13 6 -0.000000035 0.000000322 0.000000193 14 6 -0.000000049 0.000000507 0.000000119 15 6 -0.000000425 0.000000755 -0.000000152 16 6 -0.000000153 0.000000237 -0.000000002 17 6 0.000000028 -0.000000127 -0.000000110 18 6 -0.000000077 -0.000000292 -0.000000194 19 6 -0.000000425 -0.000001575 -0.000001382 20 6 -0.000000077 -0.000000662 -0.000000478 21 6 0.000000062 -0.000000920 -0.000000373 22 6 0.000000216 -0.000001369 -0.000000744 23 6 -0.000000087 -0.000001473 -0.000000794 24 6 -0.000000307 -0.000001124 -0.000000629 25 6 -0.000000133 -0.000000849 -0.000000632 26 6 -0.000000051 0.000000664 0.000000328 27 6 -0.000000029 0.000000578 0.000000078 28 6 -0.000000154 0.000000851 0.000000177 29 6 -0.000000120 0.000001206 0.000000460 30 6 0.000000042 0.000001210 0.000000674 31 6 -0.000000052 0.000001079 0.000000457 32 1 0.000000658 -0.000000797 0.000000391 33 1 0.000000477 0.000000410 0.000000837 34 1 -0.000000099 -0.000000108 -0.000000155 35 1 -0.000000095 0.000000811 0.000000293 36 1 0.000000024 -0.000000248 -0.000000055 37 1 0.000000101 -0.000000882 -0.000000264 38 1 0.000000062 -0.000001495 -0.000000647 39 1 -0.000000412 -0.000001185 -0.000001043 40 1 -0.000000320 -0.000000576 -0.000000685 41 1 -0.000000241 0.000000380 -0.000000109 42 1 -0.000000133 0.000001384 0.000000532 43 1 0.000000112 0.000001446 0.000000853 44 1 0.000000358 0.000000418 0.000000631 45 1 0.000000356 -0.000000099 0.000000405 46 1 -0.000000526 0.000000547 -0.000000351 47 1 -0.000000542 0.000000872 -0.000000241 48 1 -0.000000440 0.000000976 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002041 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000570 RMS 0.000000122 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 22 23 24 25 26 27 28 29 30 21 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= 1.12D-10 DEPred=-3.52D-12 R=-3.18D+01 Trust test=-3.18D+01 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00002 0.00188 0.00232 0.00414 Eigenvalues --- 0.00552 0.00843 0.01122 0.01383 0.01572 Eigenvalues --- 0.01716 0.01762 0.01901 0.01997 0.02046 Eigenvalues --- 0.02070 0.02114 0.02149 0.02158 0.02187 Eigenvalues --- 0.02194 0.02218 0.02232 0.02243 0.02255 Eigenvalues --- 0.02273 0.02334 0.02461 0.02611 0.02694 Eigenvalues --- 0.02953 0.03411 0.03765 0.04335 0.04514 Eigenvalues --- 0.04831 0.05018 0.05248 0.05486 0.05801 Eigenvalues --- 0.06069 0.06162 0.06579 0.07168 0.07591 Eigenvalues --- 0.08575 0.08836 0.09239 0.10221 0.11268 Eigenvalues --- 0.12660 0.13641 0.14494 0.14634 0.14872 Eigenvalues --- 0.15354 0.15553 0.15919 0.15978 0.15998 Eigenvalues --- 0.16006 0.16053 0.16107 0.16394 0.16975 Eigenvalues --- 0.17698 0.18964 0.19253 0.19914 0.20597 Eigenvalues --- 0.22000 0.22595 0.22684 0.22804 0.23408 Eigenvalues --- 0.23691 0.24006 0.24533 0.24670 0.24724 Eigenvalues --- 0.25078 0.25632 0.26758 0.27161 0.27706 Eigenvalues --- 0.29104 0.29732 0.30144 0.30983 0.31637 Eigenvalues --- 0.33036 0.33699 0.34087 0.34196 0.34536 Eigenvalues --- 0.34629 0.34836 0.35103 0.35373 0.35424 Eigenvalues --- 0.35492 0.35551 0.35603 0.35673 0.35891 Eigenvalues --- 0.35977 0.36077 0.36811 0.37350 0.38879 Eigenvalues --- 0.39181 0.39498 0.41513 0.42140 0.42622 Eigenvalues --- 0.44643 0.45410 0.45767 0.46049 0.46519 Eigenvalues --- 0.46786 0.47423 0.47879 0.48162 0.48489 Eigenvalues --- 0.49345 0.50697 0.51872 0.52865 0.53387 Eigenvalues --- 0.53866 0.57886 0.59362 0.60169 0.64001 Eigenvalues --- 0.74763 0.82591 1.25052 Eigenvalue 1 is 2.09D-07 Eigenvector: D65 D67 D66 D68 D63 1 -0.27298 -0.26970 -0.25428 -0.25100 -0.22259 D64 D76 D59 D57 D62 1 -0.20389 0.19031 0.16676 0.15279 0.14639 Eigenvalue 2 is 1.71D-05 Eigenvector: D35 D32 D13 D34 D49 1 0.22921 0.20688 0.18518 0.18285 -0.18181 D53 D51 D33 D31 D60 1 -0.18165 -0.18092 0.17747 0.16052 0.15878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-4.64386748D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.56398 0.62235 -0.06542 0.14034 -0.26124 Iteration 1 RMS(Cart)= 0.00005285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00001 0.00000 2.56252 R4 2.53651 0.00000 0.00000 -0.00001 -0.00001 2.53650 R5 2.64963 0.00000 0.00000 -0.00001 -0.00001 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00001 0.00001 2.54332 R9 2.73141 0.00000 0.00000 -0.00001 -0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 -0.00001 -0.00001 2.49325 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06085 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 -0.00001 -0.00001 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 -0.00001 -0.00001 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 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0.00000 3.13878 D87 -3.11428 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13985 0.00000 0.00000 -0.00001 -0.00001 3.13983 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00180 D91 0.00830 0.00000 0.00000 -0.00001 -0.00001 0.00829 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12974 D93 3.13979 0.00000 0.00000 0.00001 0.00001 3.13980 D94 0.00055 0.00000 0.00000 0.00001 0.00001 0.00056 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00002 0.00002 -3.10714 D102 0.02516 0.00000 0.00000 0.00002 0.00002 0.02518 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 -0.00001 -0.00001 3.13316 D105 -0.02554 0.00000 0.00000 -0.00001 -0.00001 -0.02555 D106 3.10528 0.00000 0.00000 -0.00002 -0.00002 3.10527 D107 -3.13267 0.00000 0.00000 0.00002 0.00002 -3.13265 D108 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00184 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00825 D112 -3.13151 0.00000 0.00000 0.00001 0.00001 -3.13150 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 -0.00002 -0.00002 3.13224 D122 0.00124 0.00000 0.00000 -0.00001 -0.00001 0.00123 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00869 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.109389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989265 7.925555 6.668323 2 9 0 -2.028232 10.802328 2.837203 3 9 0 2.391039 9.503559 -0.018441 4 8 0 1.075342 8.397841 4.446904 5 7 0 1.119906 11.156048 5.091843 6 7 0 2.129488 10.893351 5.951745 7 7 0 2.733869 12.507309 4.485972 8 7 0 -0.506217 7.357853 6.483788 9 7 0 3.781045 4.284563 11.992108 10 6 0 3.068745 11.728172 5.548481 11 6 0 1.501828 12.113192 4.226185 12 6 0 -0.106915 10.393114 5.136768 13 6 0 -0.065878 9.168137 4.181966 14 6 0 -1.361315 8.310528 4.364248 15 6 0 -1.360215 7.092962 3.428827 16 6 0 -1.492468 7.854016 5.793620 17 6 0 -2.205968 7.239977 8.036157 18 6 0 -0.887110 7.011708 7.763635 19 6 0 2.993956 4.749350 11.278862 20 6 0 0.112625 6.436729 8.682836 21 6 0 -0.104857 6.412658 10.065331 22 6 0 0.834260 5.857833 10.919754 23 6 0 2.016930 5.323416 10.396769 24 6 0 2.249901 5.351680 9.017953 25 6 0 1.301822 5.905308 8.171685 26 6 0 0.050655 9.656693 2.740762 27 6 0 1.176444 9.341466 1.982382 28 6 0 1.295258 9.822088 0.688282 29 6 0 0.326925 10.619265 0.100300 30 6 0 -0.801795 10.940617 0.845859 31 6 0 -0.918506 10.458286 2.137949 32 1 0 4.028417 11.781657 6.042173 33 1 0 0.857995 12.485042 3.442023 34 1 0 0.938968 7.978503 5.313665 35 1 0 -2.220448 8.942208 4.126608 36 1 0 -2.753883 7.027131 8.941796 37 1 0 -1.006087 6.846826 10.484532 38 1 0 0.661417 5.844435 11.989762 39 1 0 3.168353 4.939387 8.616034 40 1 0 1.476630 5.924615 7.102466 41 1 0 1.956700 8.728770 2.413350 42 1 0 0.456077 10.978430 -0.913397 43 1 0 -1.591150 11.560534 0.437755 44 1 0 -0.943908 11.045951 4.885488 45 1 0 -0.221671 10.056346 6.167654 46 1 0 -0.473630 6.482244 3.610615 47 1 0 -2.250251 6.481919 3.596779 48 1 0 -1.354189 7.413409 2.384600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886398 0.000000 3 F 8.726430 5.419545 0.000000 4 O 4.656048 4.243215 4.784661 0.000000 5 N 5.459548 3.888353 5.519194 2.832956 0.000000 6 N 5.960111 5.195699 6.135393 3.098925 1.351923 7 N 7.649143 5.320057 5.424922 4.431700 2.190402 8 N 2.553794 5.241996 7.434859 2.780611 4.359825 9 N 9.350755 12.650741 13.169029 9.009438 10.095179 10 C 7.239712 5.846998 6.033142 4.034629 2.081782 11 C 6.608347 4.013596 5.061395 3.746257 1.345865 12 C 4.091754 3.024387 5.797178 2.419661 1.445399 13 C 4.033879 2.886140 4.877742 1.402117 2.487117 14 C 2.847313 2.997618 5.891642 2.439621 3.844845 15 C 3.720396 3.815188 5.636182 2.944678 5.042350 16 C 1.735115 4.209512 7.182108 2.950092 4.268537 17 C 1.718878 6.304844 9.546352 4.999038 5.921659 18 C 2.540449 6.319865 8.804334 4.095520 5.323734 19 C 8.194162 11.537874 12.271719 7.979236 9.101487 20 C 3.987052 7.603496 9.503096 4.766120 6.015133 21 C 4.706202 8.672624 10.838156 6.074581 6.981073 22 C 6.080254 9.897956 11.634388 6.957553 7.881449 23 C 6.762723 10.174913 11.228987 6.763103 7.935143 24 C 6.292412 9.285131 9.945573 5.617220 7.098022 25 C 4.975432 7.970368 9.011768 4.487538 6.090057 26 C 5.259628 2.375616 3.621333 2.354913 2.986461 27 C 6.427751 3.624195 2.346233 2.640932 3.600646 28 C 7.597030 4.077293 1.342257 4.025430 4.604513 29 C 7.835312 3.615372 2.349354 4.938403 5.082563 30 C 6.912070 2.342802 3.606431 4.791335 4.665589 31 C 5.588117 1.356028 4.063818 3.681323 3.656156 32 H 8.031777 6.921988 6.678456 4.766104 3.123132 33 H 6.782282 3.395238 4.818120 4.214528 2.134649 34 H 4.155588 4.786557 5.732858 0.972479 3.190414 35 H 2.843410 2.271466 6.225943 3.355765 4.121981 36 H 2.455861 7.214204 10.624913 6.061836 6.846630 37 H 4.433972 8.670203 11.353904 6.571982 7.222904 38 H 6.780580 10.751012 12.671927 7.974078 8.718070 39 H 7.115268 9.735166 9.797451 5.807171 7.433905 40 H 4.912888 7.366724 8.021989 3.651012 5.615849 41 H 6.573623 4.512092 2.588930 2.240903 3.710286 42 H 8.869774 4.502200 2.592347 5.981284 6.044428 43 H 7.347637 2.554068 4.505229 5.760736 5.401292 44 H 4.135077 2.330362 6.127754 3.358901 2.077024 45 H 3.528529 3.861613 6.737922 2.719166 2.041211 46 H 4.214397 4.655973 5.523108 2.601577 5.155370 47 H 3.473415 4.392287 6.613751 3.931035 5.953206 48 H 4.613681 3.484818 4.916307 3.335390 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441819 6.403618 0.000000 9 N 9.104378 11.182674 7.626750 0.000000 10 C 1.319755 1.359456 5.723184 9.870917 0.000000 11 C 2.204433 1.319372 5.634027 11.260187 2.086130 12 C 2.432266 3.600474 3.344654 9.971274 3.469395 13 C 3.305769 4.368188 2.961319 9.982306 4.271651 14 C 4.623507 5.865008 2.476132 10.041738 5.719102 15 C 5.743352 6.869806 3.183122 10.375425 6.752317 16 C 4.730869 6.420670 1.301999 8.886630 5.989478 17 C 6.040537 8.046775 2.304972 7.760692 7.359010 18 C 5.239271 7.352291 1.379458 6.863598 6.542226 19 C 8.177667 10.314889 6.484462 1.159420 9.030328 20 C 5.602506 7.831764 2.463178 5.388915 6.823650 21 C 6.480007 8.736840 3.725847 4.831303 7.663444 22 C 7.191326 9.445507 4.870805 3.508370 8.264646 23 C 7.127067 9.330586 5.081007 2.595462 8.101426 24 C 6.334528 8.483872 4.247695 3.511230 7.305298 25 C 5.522113 7.695560 2.868430 4.834149 6.626383 26 C 4.020109 4.286188 4.427755 11.329739 4.613370 27 C 4.367205 4.326211 5.198916 11.513072 4.689801 28 C 5.435769 4.868518 6.550240 12.830424 5.513614 29 C 6.128928 5.347168 7.216637 13.909510 6.199187 30 C 5.887675 5.310920 6.686539 13.767510 6.141333 31 C 4.901488 4.801203 5.354342 12.542132 5.398380 32 H 2.098380 2.150393 6.350431 9.574410 1.080539 33 H 3.232472 2.146911 6.115674 12.202296 3.146018 34 H 3.212604 4.941339 1.960345 8.143967 4.318693 35 H 5.104902 6.114274 3.317388 10.935158 6.144825 36 H 6.909079 8.944391 3.347115 7.715657 8.216895 37 H 6.837569 9.055996 4.064108 5.635123 8.049621 38 H 8.006525 10.246746 5.828341 3.487877 9.050066 39 H 6.605101 8.632475 4.888550 3.493145 7.450329 40 H 5.141860 7.194342 2.523612 5.648778 6.215382 41 H 4.151566 4.379167 4.951145 10.715960 4.479073 42 H 7.066662 6.056318 8.291738 14.913594 7.010278 43 H 6.685234 5.999186 7.442722 14.673216 6.918254 44 H 3.256678 3.977590 4.043291 10.887864 4.123878 45 H 2.505023 4.191716 2.731807 9.124663 3.742354 46 H 5.631605 6.881548 3.003810 9.653055 6.619932 47 H 6.647458 7.870034 3.484786 10.568181 7.721659 48 H 6.080339 6.861181 4.186345 11.334219 6.941877 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336615 1.553673 0.000000 14 C 4.762026 2.550974 1.564250 0.000000 15 C 5.833504 3.921585 2.559078 1.535409 0.000000 16 C 5.437209 2.966181 2.521806 1.506224 2.487758 17 C 7.211925 4.770194 4.811713 3.916942 4.686619 18 C 6.651745 4.352360 4.260629 3.669828 4.361306 19 C 10.304993 8.899033 8.902483 8.914161 9.277628 20 C 7.349412 5.317497 5.267854 4.932933 5.495863 21 C 8.317040 6.335200 6.496782 6.138644 6.788367 22 C 9.185806 7.409285 7.560830 7.335593 7.902864 23 C 9.189259 7.607901 7.598930 7.531712 7.942834 24 C 8.320979 6.784853 6.581409 6.591861 6.877742 25 C 7.358314 5.597826 5.332402 5.232012 5.567016 26 C 3.216640 2.511572 1.526216 2.538016 3.006111 27 C 3.580920 3.564145 2.532109 3.629923 3.685460 28 C 4.220021 4.699063 3.806070 4.780681 4.691508 29 C 4.542591 5.060175 4.349720 5.134362 5.134233 30 C 4.255374 4.381155 3.848749 4.428261 4.667763 31 C 3.599646 3.107385 2.563096 3.124956 3.631374 32 H 3.129119 4.455197 5.201356 6.626717 7.605971 33 H 1.080602 2.859961 3.521777 4.816887 5.830537 34 H 4.312201 2.637330 1.925016 2.510564 3.102102 35 H 4.890847 2.755463 2.167091 1.092521 2.155600 36 H 8.137326 5.728395 5.870712 4.953817 5.686780 37 H 8.555183 6.479448 6.781948 6.302895 7.068873 38 H 10.013827 8.261013 8.516903 8.265684 8.884561 39 H 8.573888 7.250917 6.928458 7.068250 7.214772 40 H 6.824376 5.132160 4.629157 4.609160 4.786267 41 H 3.866210 3.800730 2.722474 3.871711 3.835230 42 H 5.366244 6.104429 5.432524 6.186610 6.103334 43 H 4.921802 5.064242 4.697779 5.102225 5.381360 44 H 2.748692 1.090823 2.189079 2.815752 4.233355 45 H 3.312154 1.090553 2.180859 2.756618 4.192744 46 H 5.999077 4.214087 2.776099 2.167618 1.091814 47 H 6.795990 4.718358 3.511367 2.173253 1.092586 48 H 5.799674 4.243673 2.823002 2.173449 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432097 0.000000 18 C 2.226409 1.365928 0.000000 19 C 7.736591 6.614950 5.704188 0.000000 20 C 3.596192 2.537572 1.474789 4.229500 0.000000 21 C 4.717043 3.035897 2.503715 3.720470 1.399704 22 C 5.972911 4.412305 3.775663 2.453972 2.420678 23 C 6.317341 5.203706 4.268158 1.436044 2.793458 24 C 5.537448 4.938052 3.764286 2.455226 2.420245 25 C 4.154601 3.755569 2.486373 3.722111 1.399240 26 C 3.866629 6.242922 5.753660 10.278336 6.758717 27 C 4.884786 7.246045 6.565738 10.526891 7.380060 28 C 6.140782 8.539154 7.919696 11.865017 8.761973 29 C 6.585643 8.989603 8.556579 12.904620 9.549840 30 C 5.872349 8.207730 7.956081 12.711691 9.085119 31 C 4.524996 6.841340 6.597592 11.465409 7.750593 32 H 6.779994 7.966830 7.062453 8.828724 7.132656 33 H 5.700973 7.616078 7.188818 11.216921 8.037648 34 H 2.481479 4.224690 3.204935 7.087594 3.796212 35 H 2.119681 4.264080 4.328116 9.794122 5.699111 36 H 3.490833 1.079674 2.207519 6.609676 2.938111 37 H 4.822412 2.754782 2.728484 4.585925 2.160047 38 H 6.860745 5.079412 4.649798 2.673074 3.404078 39 H 6.179348 5.874716 4.633344 2.675291 3.403523 40 H 3.775078 4.020384 2.684434 4.596282 2.149498 41 H 4.907971 7.152640 6.297706 9.772870 6.925353 42 H 7.651331 10.057685 9.634828 13.924563 10.622273 43 H 6.514084 8.762472 8.651936 13.599449 9.855840 44 H 3.363640 5.099505 4.956014 9.799449 6.064737 45 H 2.570036 3.919270 3.501398 8.039211 4.420353 46 H 2.772238 4.812543 4.207002 8.592385 5.106191 47 H 2.698703 4.503853 4.416052 9.461390 5.608315 48 H 3.440156 5.718016 5.414198 10.252389 6.540124 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407961 1.399222 0.000000 24 C 2.787034 2.424269 1.398645 0.000000 25 C 2.412891 2.787966 2.408522 1.386192 0.000000 26 C 8.012319 9.052143 9.014320 7.922938 6.718127 27 C 8.692164 9.598407 9.362321 8.159041 7.080280 28 C 10.075395 10.982297 10.724438 9.501542 8.446450 29 C 10.825147 11.831703 11.701256 10.534221 9.397822 30 C 10.294989 11.401523 11.433199 10.360125 9.134947 31 C 8.937142 10.067594 10.158335 9.135134 7.878161 32 H 7.880095 8.311746 8.044716 7.304997 6.819135 33 H 9.037098 9.991843 10.049900 9.160417 8.115391 34 H 5.110751 5.994701 5.835189 4.726573 3.549377 35 H 6.792848 8.061727 8.388441 7.536655 6.163749 36 H 2.942320 4.260791 5.270697 5.277384 4.277885 37 H 1.084641 2.134104 3.386312 3.871404 3.400318 38 H 2.147903 1.083961 2.155575 3.405545 3.871891 39 H 3.871032 3.405680 2.155057 1.084010 2.148112 40 H 3.393796 3.871535 3.392019 2.143663 1.083586 41 H 8.256343 9.047710 8.679576 7.423710 6.446644 42 H 11.903503 12.899108 12.741086 11.554644 10.439854 43 H 11.018162 12.176851 12.292348 11.266025 10.008223 44 H 7.000156 8.154190 8.478690 7.726733 6.501431 45 H 5.336852 6.428449 6.730332 6.030485 4.854718 46 H 6.465616 7.451441 7.321042 6.159147 4.928330 47 H 6.815400 7.970549 8.111154 7.135680 5.820607 48 H 7.845761 8.947513 8.940211 7.825699 6.543632 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406048 1.385571 0.000000 29 C 2.823988 2.428309 1.385237 0.000000 30 C 2.442497 2.786108 2.381926 1.390372 0.000000 31 C 1.394707 2.379140 2.721587 2.393539 1.384111 32 H 5.589041 5.529032 6.322517 7.096341 7.144227 33 H 3.023760 3.480523 3.855595 3.863971 3.446770 34 H 3.197695 3.607147 4.991985 5.876001 5.636104 35 H 2.754808 4.036829 4.995644 5.051018 4.095061 36 H 7.296085 8.320881 9.608736 10.028303 9.201642 37 H 8.305302 9.125417 10.493564 11.128364 10.474010 38 H 10.022492 10.613300 11.997788 12.816793 12.340934 39 H 8.154253 8.206786 9.497289 10.623203 10.590206 40 H 5.914920 6.162812 7.507659 8.508343 8.336464 41 H 2.145051 1.081632 2.146790 3.402989 3.867634 42 H 3.906946 3.403544 2.146328 1.083172 2.163020 43 H 3.409395 3.869071 3.378803 2.163071 1.083478 44 H 2.742088 3.978592 4.912051 4.969417 4.043501 45 H 3.460849 4.470155 5.690296 6.118057 5.425862 46 H 3.332963 3.680901 4.777400 5.484355 5.256297 47 H 4.013243 4.746106 5.673334 5.998736 5.435584 48 H 2.670722 3.206756 3.962171 4.280384 3.887680 31 32 33 34 35 31 C 0.000000 32 H 6.439435 0.000000 33 H 2.994045 4.160181 0.000000 34 H 4.436745 4.953726 4.880419 0.000000 35 H 2.819274 7.126021 4.743115 3.509949 0.000000 36 H 7.837969 8.775700 8.548799 5.263610 5.209425 37 H 9.094821 8.332667 9.212015 5.639308 6.803566 38 H 10.992816 9.053237 10.825902 7.014382 8.929196 39 H 9.440670 7.360783 9.436368 5.011190 8.075686 40 H 7.137036 6.476170 7.537955 2.776211 5.624055 41 H 3.366583 5.174986 4.046591 3.163938 4.519886 42 H 3.386848 7.860454 4.626133 6.928855 6.059012 43 H 2.134961 7.939643 3.984803 6.557967 4.567196 44 H 2.809798 5.157829 2.720557 3.624610 2.575110 45 H 4.109216 4.588648 3.807007 2.528599 3.066315 46 H 4.263282 7.366456 6.151035 2.671067 3.060890 47 H 4.439958 8.572564 6.761851 3.919002 2.516869 48 H 3.085763 7.837849 5.633237 3.762622 2.474312 36 37 38 39 40 36 H 0.000000 37 H 2.338233 0.000000 38 H 4.727911 2.459893 0.000000 39 H 6.287898 4.955356 4.299521 0.000000 40 H 4.742986 4.295664 4.955468 2.474568 0.000000 41 H 8.228351 8.801352 10.084880 7.368908 5.484666 42 H 11.092404 12.211505 13.888541 11.603298 9.530825 43 H 9.706822 11.113013 13.084216 11.548882 9.251661 44 H 5.990038 6.998986 8.950059 8.253350 6.082934 45 H 4.825361 5.436154 7.239958 6.608335 4.563913 46 H 5.823911 6.904141 8.479695 6.379550 4.038253 47 H 5.396305 7.008726 8.906535 7.545435 5.146851 48 H 6.716039 8.127183 9.938989 8.087332 5.699852 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950666 2.521031 0.000000 44 H 4.460305 5.965869 4.523941 0.000000 45 H 4.539003 7.172925 6.080279 1.773385 0.000000 46 H 3.519492 6.445675 6.091380 4.761711 4.401833 47 H 4.913988 6.919863 6.017157 4.919116 4.847790 48 H 3.562722 5.182974 4.587482 4.429237 4.751759 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327649 0.0729505 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5851435931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5426927515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000029 0.000002 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3642 3582. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2604 2512. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000869 0.000001550 0.000001237 2 9 0.000000853 -0.000000096 -0.000000864 3 9 0.000003024 -0.000000197 -0.000001719 4 8 0.000004226 -0.000000343 -0.000002368 5 7 0.000003405 0.000004326 -0.000002602 6 7 0.000001210 -0.000000380 0.000000749 7 7 0.000005258 0.000002328 0.000000293 8 7 -0.000001773 0.000001406 -0.000001521 9 7 -0.000000803 -0.000002414 -0.000001971 10 6 -0.000000101 -0.000002115 0.000002695 11 6 -0.000005992 -0.000004543 -0.000000139 12 6 -0.000001108 -0.000000858 0.000001759 13 6 -0.000002216 0.000000514 0.000001411 14 6 -0.000001091 0.000001856 0.000000653 15 6 -0.000001591 -0.000000018 -0.000000966 16 6 0.000001401 -0.000001763 -0.000000427 17 6 -0.000000661 -0.000002194 -0.000001336 18 6 -0.000000373 0.000000623 0.000002385 19 6 0.000001590 -0.000001835 0.000000808 20 6 -0.000000486 -0.000000058 -0.000000410 21 6 -0.000000754 -0.000001089 -0.000000274 22 6 -0.000001165 -0.000000970 0.000001233 23 6 -0.000001476 -0.000000737 -0.000001253 24 6 0.000000893 -0.000001840 -0.000004014 25 6 0.000000486 -0.000000715 -0.000000932 26 6 0.000001055 0.000002386 0.000001073 27 6 0.000000461 0.000000283 -0.000000887 28 6 -0.000004434 0.000002065 0.000002450 29 6 0.000000309 0.000000334 0.000000047 30 6 0.000000371 0.000001561 -0.000000011 31 6 -0.000001480 0.000001955 0.000001057 32 1 0.000001021 -0.000000933 0.000000555 33 1 0.000000420 0.000001242 0.000001492 34 1 -0.000000969 -0.000000714 0.000001209 35 1 0.000000399 0.000000466 0.000000421 36 1 0.000000036 -0.000000257 0.000000220 37 1 0.000000667 -0.000000903 0.000000267 38 1 -0.000000150 -0.000001334 -0.000000406 39 1 -0.000000148 -0.000001240 -0.000001252 40 1 0.000000198 -0.000000978 -0.000000551 41 1 -0.000000327 0.000000295 0.000000147 42 1 -0.000000237 0.000001442 0.000000692 43 1 0.000000171 0.000001467 0.000001049 44 1 0.000000459 -0.000000767 0.000002195 45 1 -0.000000326 0.000000563 -0.000001180 46 1 -0.000000544 0.000000697 -0.000000188 47 1 -0.000000085 0.000001295 -0.000000442 48 1 -0.000000492 0.000000639 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005992 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005369 RMS 0.000000848 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 22 23 24 25 26 27 28 29 30 21 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= 4.06D-10 DEPred=-1.11D-11 R=-3.66D+01 Trust test=-3.66D+01 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00002 0.00224 0.00338 0.00390 Eigenvalues --- 0.00502 0.00668 0.00865 0.00959 0.01195 Eigenvalues --- 0.01529 0.01732 0.01844 0.01974 0.02028 Eigenvalues --- 0.02040 0.02118 0.02151 0.02155 0.02167 Eigenvalues --- 0.02189 0.02193 0.02216 0.02228 0.02259 Eigenvalues --- 0.02268 0.02300 0.02386 0.02402 0.02643 Eigenvalues --- 0.02793 0.03159 0.03526 0.03978 0.04348 Eigenvalues --- 0.04545 0.05115 0.05286 0.05356 0.05578 Eigenvalues --- 0.05688 0.06019 0.06160 0.06463 0.07254 Eigenvalues --- 0.07974 0.08113 0.08419 0.08845 0.11437 Eigenvalues --- 0.12003 0.12085 0.14242 0.14671 0.15032 Eigenvalues --- 0.15259 0.15588 0.15686 0.15960 0.15980 Eigenvalues --- 0.15988 0.16000 0.16028 0.16412 0.16998 Eigenvalues --- 0.17308 0.18352 0.18485 0.19221 0.20840 Eigenvalues --- 0.20950 0.21868 0.22201 0.22649 0.23016 Eigenvalues --- 0.23219 0.23870 0.24285 0.24503 0.24744 Eigenvalues --- 0.25053 0.25117 0.25670 0.26234 0.27098 Eigenvalues --- 0.28591 0.29077 0.29935 0.30458 0.30623 Eigenvalues --- 0.32319 0.32829 0.33713 0.34219 0.34518 Eigenvalues --- 0.34542 0.34628 0.34829 0.35096 0.35298 Eigenvalues --- 0.35432 0.35502 0.35520 0.35602 0.35670 Eigenvalues --- 0.35896 0.36039 0.36219 0.36394 0.37379 Eigenvalues --- 0.37776 0.38720 0.40037 0.40538 0.42091 Eigenvalues --- 0.42916 0.43294 0.44710 0.45552 0.45832 Eigenvalues --- 0.46439 0.47184 0.47413 0.47474 0.47615 Eigenvalues --- 0.48299 0.49475 0.50512 0.50681 0.52490 Eigenvalues --- 0.52745 0.53957 0.54651 0.55423 0.59412 Eigenvalues --- 0.63976 0.66658 1.24699 Eigenvalue 1 is 5.37D-07 Eigenvector: D56 D54 D59 D62 D55 1 0.25538 0.23022 0.22128 0.21969 0.21176 D57 D60 D58 D61 D18 1 0.19612 0.19453 0.17766 0.17608 0.16316 Eigenvalue 2 is 1.97D-05 Eigenvector: D65 D63 D67 D19 D18 1 -0.28698 -0.28031 -0.26845 -0.25186 -0.24633 D16 D15 D66 D64 D17 1 -0.24379 -0.23826 -0.21886 -0.21219 -0.20209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-3.33708530D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00940 0.39978 0.66054 -0.11367 0.04395 Iteration 1 RMS(Cart)= 0.00005252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 -0.00001 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 -0.00001 2.56252 R4 2.53650 0.00000 0.00001 0.00000 0.00001 2.53651 R5 2.64962 0.00000 0.00001 0.00000 0.00001 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55476 R8 2.54332 0.00000 -0.00001 0.00000 -0.00001 2.54331 R9 2.73141 0.00000 0.00001 0.00000 0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00001 2.56901 R12 2.49325 0.00001 0.00001 0.00000 0.00001 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00001 2.60681 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06085 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00001 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00001 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00001 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00001 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00001 1.56241 A2 1.86625 0.00000 -0.00001 0.00000 -0.00001 1.86624 A3 1.91281 0.00000 0.00000 0.00000 0.00001 1.91282 A4 2.10774 0.00000 -0.00001 0.00000 -0.00001 2.10772 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00001 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00001 0.00000 0.00001 2.14410 A14 2.20989 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00001 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00001 1.85636 A18 1.92897 0.00000 0.00000 -0.00001 0.00000 1.92897 A19 1.91796 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89846 0.00000 -0.00001 0.00000 -0.00001 1.89845 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92926 0.00000 0.00001 0.00000 0.00001 1.92926 A23 1.86727 0.00000 -0.00001 0.00000 -0.00001 1.86726 A24 1.91642 0.00000 -0.00001 0.00000 -0.00001 1.91641 A25 1.90704 0.00000 0.00000 0.00000 0.00001 1.90705 A26 1.92706 0.00000 0.00001 0.00000 0.00001 1.92706 A27 1.94247 0.00000 0.00001 0.00000 0.00000 1.94247 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 -0.00001 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92758 A35 1.92814 0.00000 0.00000 0.00001 0.00001 1.92815 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98443 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00001 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09226 A58 2.09474 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00001 0.00000 0.00001 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00001 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09807 0.00000 -0.00001 0.00000 -0.00001 2.09806 A67 2.14012 0.00000 0.00001 0.00000 0.00001 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00001 0.00000 0.00001 3.14025 A85 3.14356 0.00000 0.00002 0.00000 0.00001 3.14357 D1 -0.00048 0.00000 -0.00002 0.00000 -0.00002 -0.00050 D2 3.12895 0.00000 -0.00001 0.00000 -0.00001 3.12893 D3 0.00833 0.00000 0.00002 0.00000 0.00002 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21919 0.00000 0.00002 -0.00002 0.00000 1.21918 D6 -0.89760 0.00000 0.00002 -0.00002 0.00000 -0.89760 D7 -2.99648 0.00000 0.00001 -0.00002 0.00000 -2.99648 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.08282 0.00000 -0.00001 0.00001 0.00000 3.08282 D10 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D11 3.13785 0.00000 0.00002 0.00000 0.00002 3.13787 D12 -3.07707 0.00000 0.00001 -0.00001 0.00000 -3.07707 D13 0.06886 0.00000 0.00003 -0.00001 0.00003 0.06889 D14 -1.60384 0.00000 0.00002 -0.00001 0.00001 -1.60383 D15 2.53730 0.00000 0.00001 0.00000 0.00001 2.53731 D16 0.49179 0.00000 0.00002 0.00000 0.00002 0.49181 D17 1.45813 0.00000 0.00001 0.00000 0.00001 1.45814 D18 -0.68391 0.00000 0.00000 0.00001 0.00001 -0.68390 D19 -2.72942 0.00000 0.00001 0.00000 0.00001 -2.72940 D20 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D21 3.13185 0.00000 0.00000 0.00000 0.00001 3.13185 D22 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D23 -3.13634 0.00000 0.00000 0.00000 -0.00001 -3.13635 D24 0.00578 0.00000 0.00000 0.00000 0.00000 0.00578 D25 -3.14035 0.00000 -0.00003 0.00000 -0.00003 -3.14038 D26 -0.00753 0.00000 0.00001 0.00000 0.00000 -0.00752 D27 -3.13685 0.00000 0.00001 0.00000 0.00000 -3.13684 D28 0.01436 0.00000 0.00001 0.00001 0.00001 0.01437 D29 -3.13850 0.00000 -0.00001 0.00001 0.00000 -3.13851 D30 0.92964 0.00000 0.00003 0.00001 0.00005 0.92969 D31 3.05413 0.00000 0.00003 0.00001 0.00005 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-2.85057 D69 -0.01442 0.00000 -0.00002 -0.00001 -0.00003 -0.01445 D70 3.13940 0.00000 0.00000 -0.00001 -0.00001 3.13939 D71 3.10243 0.00000 0.00000 -0.00001 0.00000 3.10243 D72 -0.02693 0.00000 0.00002 -0.00001 0.00002 -0.02691 D73 2.83037 0.00000 -0.00002 0.00002 -0.00001 2.83036 D74 -0.31027 0.00000 -0.00003 0.00002 -0.00001 -0.31028 D75 -0.32402 0.00000 -0.00004 0.00002 -0.00003 -0.32404 D76 2.81853 0.00000 -0.00005 0.00002 -0.00003 2.81850 D77 3.12990 0.00000 -0.00001 0.00001 0.00000 3.12989 D78 -0.03198 0.00000 -0.00002 0.00000 -0.00001 -0.03199 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10867 0.00000 -0.00001 0.00000 -0.00001 3.10866 D81 -3.13350 0.00000 0.00001 -0.00001 0.00000 -3.13350 D82 0.00278 0.00000 0.00001 0.00000 0.00000 0.00278 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13878 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11428 0.00000 0.00000 0.00001 0.00001 -3.11427 D88 0.01722 0.00000 0.00000 0.00000 0.00001 0.01722 D89 3.13983 0.00000 0.00001 -0.00001 0.00000 3.13984 D90 0.00180 0.00000 0.00000 0.00000 0.00000 0.00180 D91 0.00829 0.00000 0.00001 0.00000 0.00001 0.00830 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13980 0.00000 -0.00001 0.00000 0.00000 3.13979 D94 0.00056 0.00000 -0.00001 0.00000 -0.00001 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13911 0.00000 0.00000 0.00001 0.00000 3.13911 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10714 0.00000 -0.00002 -0.00001 -0.00003 -3.10717 D102 0.02518 0.00000 -0.00002 -0.00001 -0.00003 0.02514 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00001 0.00000 0.00000 3.13316 D105 -0.02555 0.00000 0.00001 0.00001 0.00001 -0.02553 D106 3.10527 0.00000 0.00002 0.00001 0.00003 3.10529 D107 -3.13265 0.00000 -0.00002 -0.00001 -0.00002 -3.13268 D108 -0.00184 0.00000 -0.00001 0.00000 -0.00001 -0.00185 D109 3.14048 0.00000 0.00000 0.00001 0.00001 3.14049 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00825 0.00000 0.00000 0.00001 0.00001 0.00825 D112 -3.13150 0.00000 -0.00001 0.00001 0.00000 -3.13150 D113 -3.14111 0.00000 0.00000 -0.00001 -0.00001 -3.14111 D114 -0.00087 0.00000 0.00000 -0.00001 -0.00001 -0.00088 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 -0.00001 0.00038 D118 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00001 0.00109 D121 3.13224 0.00000 0.00002 0.00001 0.00002 3.13226 D122 0.00123 0.00000 0.00001 0.00000 0.00001 0.00124 D123 -0.00869 0.00000 0.00001 0.00000 0.00001 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.185640D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989265 7.925577 6.668347 2 9 0 -2.028222 10.802320 2.837156 3 9 0 2.391080 9.503473 -0.018406 4 8 0 1.075352 8.397852 4.446925 5 7 0 1.119890 11.156103 5.091831 6 7 0 2.129500 10.893415 5.951701 7 7 0 2.733801 12.507411 4.485933 8 7 0 -0.506226 7.357867 6.483805 9 7 0 3.781041 4.284474 11.992062 10 6 0 3.068724 11.728264 5.548423 11 6 0 1.501757 12.113264 4.226174 12 6 0 -0.106910 10.393129 5.136792 13 6 0 -0.065869 9.168154 4.181987 14 6 0 -1.361315 8.310556 4.364270 15 6 0 -1.360238 7.092994 3.428840 16 6 0 -1.492473 7.854037 5.793639 17 6 0 -2.205979 7.239963 8.036171 18 6 0 -0.887117 7.011711 7.763653 19 6 0 2.993954 4.749287 11.278833 20 6 0 0.112622 6.436718 8.682843 21 6 0 -0.104848 6.412641 10.065341 22 6 0 0.834269 5.857799 10.919752 23 6 0 2.016929 5.323374 10.396750 24 6 0 2.249892 5.351643 9.017930 25 6 0 1.301811 5.905287 8.171676 26 6 0 0.050680 9.656705 2.740781 27 6 0 1.176473 9.341456 1.982417 28 6 0 1.295295 9.822035 0.688303 29 6 0 0.326970 10.619194 0.100288 30 6 0 -0.801755 10.940572 0.845831 31 6 0 -0.918480 10.458277 2.137934 32 1 0 4.028412 11.781761 6.042084 33 1 0 0.857888 12.485129 3.442050 34 1 0 0.938972 7.978515 5.313687 35 1 0 -2.220441 8.942247 4.126635 36 1 0 -2.753895 7.027105 8.941806 37 1 0 -1.006064 6.846825 10.484557 38 1 0 0.661437 5.844399 11.989762 39 1 0 3.168337 4.939344 8.616001 40 1 0 1.476614 5.924596 7.102455 41 1 0 1.956725 8.728774 2.413411 42 1 0 0.456128 10.978329 -0.913418 43 1 0 -1.591109 11.560472 0.437701 44 1 0 -0.943931 11.045938 4.885539 45 1 0 -0.221633 10.056358 6.167678 46 1 0 -0.473671 6.482253 3.610644 47 1 0 -2.250290 6.481973 3.596776 48 1 0 -1.354184 7.413437 2.384611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886438 0.000000 3 F 8.726428 5.419546 0.000000 4 O 4.656057 4.243229 4.784634 0.000000 5 N 5.459566 3.888358 5.519206 2.832991 0.000000 6 N 5.960151 5.195703 6.135352 3.098937 1.351922 7 N 7.649158 5.320025 5.424958 4.431754 2.190400 8 N 2.553788 5.242020 7.434834 2.780618 4.359867 9 N 9.350754 12.650777 13.168952 9.009424 10.095257 10 C 7.239743 5.846982 6.033116 4.034659 2.081777 11 C 6.608344 4.013564 5.061459 3.746310 1.345860 12 C 4.091754 3.024434 5.797199 2.419667 1.445402 13 C 4.033885 2.886156 4.877740 1.402121 2.487123 14 C 2.847315 2.997620 5.891636 2.439631 3.844849 15 C 3.720394 3.815153 5.636161 2.944698 5.042364 16 C 1.735113 4.209536 7.182096 2.950101 4.268561 17 C 1.718879 6.304898 9.546342 4.999052 5.921714 18 C 2.540447 6.319906 8.804312 4.095529 5.323787 19 C 8.194163 11.537910 12.271649 7.979225 9.101561 20 C 3.987054 7.603536 9.503058 4.766120 6.015194 21 C 4.706209 8.672676 10.838121 6.074581 6.981134 22 C 6.080260 9.898004 11.634342 6.957548 7.881514 23 C 6.762723 10.174947 11.228922 6.763091 7.935211 24 C 6.292411 9.285155 9.945502 5.617208 7.098093 25 C 4.975430 7.970392 9.011709 4.487531 6.090124 26 C 5.259643 2.375617 3.621335 2.354908 2.986442 27 C 6.427755 3.624193 2.346234 2.640912 3.600640 28 C 7.597034 4.077290 1.342261 4.025408 4.604516 29 C 7.835330 3.615372 2.349356 4.938389 5.082568 30 C 6.912098 2.342800 3.606432 4.791329 4.665586 31 C 5.588145 1.356026 4.063821 3.681325 3.656148 32 H 8.031821 6.921971 6.678398 4.766124 3.123128 33 H 6.782263 3.395198 4.818268 4.214605 2.134650 34 H 4.155592 4.786577 5.732830 0.972481 3.190457 35 H 2.843415 2.271470 6.225952 3.355772 4.121963 36 H 2.455864 7.214263 10.624904 6.061851 6.846688 37 H 4.433988 8.670264 11.353881 6.571984 7.222953 38 H 6.780588 10.751067 12.671882 7.974073 8.718132 39 H 7.115265 9.735181 9.797366 5.807156 7.433977 40 H 4.912886 7.366739 8.021925 3.651007 5.615918 41 H 6.573616 4.512090 2.588930 2.240872 3.710277 42 H 8.869791 4.502198 2.592351 5.981269 6.044436 43 H 7.347670 2.554065 4.505232 5.760734 5.401292 44 H 4.135027 2.330431 6.127821 3.358905 2.077029 45 H 3.528553 3.861683 6.737922 2.719155 2.041217 46 H 4.214373 4.655952 5.523095 2.601607 5.155408 47 H 3.473417 4.392236 6.613723 3.931061 5.953217 48 H 4.613694 3.484775 4.916274 3.335394 5.240003 6 7 8 9 10 6 N 0.000000 7 N 2.262441 0.000000 8 N 4.441878 6.403676 0.000000 9 N 9.104485 11.182816 7.626749 0.000000 10 C 1.319753 1.359459 5.723248 9.871063 0.000000 11 C 2.204435 1.319378 5.634065 11.260289 2.086133 12 C 2.432260 3.600478 3.344654 9.971286 3.469390 13 C 3.305761 4.368200 2.961320 9.982300 4.271648 14 C 4.623514 5.865012 2.476131 10.041732 5.719107 15 C 5.743369 6.869826 3.183128 10.375418 6.752337 16 C 4.730907 6.420699 1.301997 8.886629 5.989514 17 C 6.040621 8.046839 2.304973 7.760696 7.359091 18 C 5.239349 7.352362 1.379462 6.863597 6.542308 19 C 8.177770 10.315021 6.484462 1.159419 9.030465 20 C 5.602596 7.831855 2.463181 5.388912 6.823751 21 C 6.480099 8.736930 3.725851 4.831302 7.663547 22 C 7.191424 9.445612 4.870807 3.508371 8.264763 23 C 7.127166 9.330705 5.081005 2.595463 8.101553 24 C 6.334627 8.483996 4.247695 3.511228 7.305427 25 C 5.522207 7.695670 2.868431 4.834146 6.626499 26 C 4.020068 4.286165 4.427756 11.329724 4.613328 27 C 4.367156 4.326215 5.198903 11.513029 4.689762 28 C 5.435725 4.868525 6.550224 12.830373 5.513576 29 C 6.128894 5.347156 7.216630 13.909478 6.199147 30 C 5.887647 5.310884 6.686543 13.767503 6.141290 31 C 4.901462 4.801166 5.354352 12.542136 5.398341 32 H 2.098380 2.150393 6.350504 9.574589 1.080539 33 H 3.232475 2.146914 6.115708 12.202388 3.146021 34 H 3.212640 4.941405 1.960351 8.143954 4.318745 35 H 5.104890 6.114246 3.317385 10.935153 6.144806 36 H 6.909169 8.944460 3.347117 7.715664 8.216984 37 H 6.837649 9.056065 4.064114 5.635121 8.049706 38 H 8.006619 10.246847 5.828344 3.487879 9.050179 39 H 6.605198 8.632608 4.888550 3.493143 7.450462 40 H 5.141951 7.194454 2.523619 5.648773 6.215496 41 H 4.151508 4.379188 4.951123 10.715899 4.479038 42 H 7.066629 6.056309 8.291729 14.913556 7.010239 43 H 6.685214 5.999143 7.442730 14.673220 6.918213 44 H 3.256676 3.977600 4.043254 10.887856 4.123880 45 H 2.505022 4.191720 2.731810 9.124664 3.742351 46 H 5.631642 6.881608 3.003800 9.653029 6.619983 47 H 6.647484 7.870049 3.484808 10.568197 7.721684 48 H 6.080331 6.861177 4.186348 11.334198 6.941869 11 12 13 14 15 11 C 0.000000 12 C 2.525054 0.000000 13 C 3.336626 1.553673 0.000000 14 C 4.762020 2.550967 1.564251 0.000000 15 C 5.833513 3.921585 2.559084 1.535412 0.000000 16 C 5.437221 2.966180 2.521810 1.506223 2.487760 17 C 7.211965 4.770214 4.811728 3.916948 4.686617 18 C 6.651791 4.352369 4.260637 3.669833 4.361314 19 C 10.305087 8.899044 8.902479 8.914157 9.277626 20 C 7.349474 5.317506 5.267857 4.932934 5.495868 21 C 8.317100 6.335210 6.496786 6.138649 6.788375 22 C 9.185878 7.409295 7.560832 7.335595 7.902868 23 C 9.189342 7.607908 7.598925 7.531707 7.942832 24 C 8.321067 6.784861 6.581403 6.591854 6.877737 25 C 7.358392 5.597833 5.332398 5.232007 5.567014 26 C 3.216628 2.511578 1.526218 2.538024 3.006116 27 C 3.580947 3.564151 2.532105 3.629924 3.685461 28 C 4.220058 4.699083 3.806068 4.780677 4.691488 29 C 4.542610 5.060211 4.349725 5.134360 5.134201 30 C 4.255361 4.381193 3.848757 4.428262 4.667729 31 C 3.599621 3.107417 2.563106 3.124960 3.631352 32 H 3.129123 4.455192 5.201350 6.626725 7.605993 33 H 1.080602 2.859973 3.521811 4.816888 5.830555 34 H 4.312257 2.637332 1.925018 2.510571 3.102122 35 H 4.890809 2.755448 2.167090 1.092520 2.155599 36 H 8.137368 5.728419 5.870728 4.953823 5.686776 37 H 8.555227 6.479455 6.781956 6.302906 7.068888 38 H 10.013895 8.261023 8.516905 8.265687 8.884568 39 H 8.573984 7.250924 6.928449 7.068241 7.214765 40 H 6.824459 5.132170 4.629154 4.609155 4.786265 41 H 3.866249 3.800720 2.722463 3.871711 3.835246 42 H 5.366268 6.104467 5.432529 6.186607 6.103296 43 H 4.921781 5.064286 4.697789 5.102225 5.381317 44 H 2.748698 1.090822 2.189075 2.815713 4.233326 45 H 3.312155 1.090551 2.180857 2.756625 4.192754 46 H 5.999123 4.214095 2.776113 2.167615 1.091814 47 H 6.795987 4.718355 3.511373 2.173256 1.092585 48 H 5.799667 4.243673 2.823004 2.173459 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432103 0.000000 18 C 2.226415 1.365929 0.000000 19 C 7.736592 6.614955 5.704189 0.000000 20 C 3.596196 2.537578 1.474791 4.229499 0.000000 21 C 4.717050 3.035909 2.503717 3.720468 1.399705 22 C 5.972916 4.412315 3.775664 2.453972 2.420678 23 C 6.317340 5.203710 4.268157 1.436045 2.793455 24 C 5.537447 4.938055 3.764288 2.455228 2.420246 25 C 4.154601 3.755571 2.486376 3.722111 1.399243 26 C 3.866636 6.242940 5.753669 10.278324 6.758717 27 C 4.884783 7.246047 6.565730 10.526852 7.380040 28 C 6.140775 8.539155 7.919686 11.864971 8.761949 29 C 6.585645 8.989620 8.556583 12.904592 9.549833 30 C 5.872359 8.207761 7.956099 12.711686 9.085128 31 C 4.525010 6.841373 6.597614 11.465415 7.750609 32 H 6.780038 7.966928 7.062550 8.828892 7.132777 33 H 5.700981 7.616101 7.188853 11.217005 8.037699 34 H 2.481485 4.224700 3.204941 7.087583 3.796209 35 H 2.119680 4.264088 4.328120 9.794119 5.699114 36 H 3.490839 1.079674 2.207519 6.609684 2.938119 37 H 4.822425 2.754805 2.728489 4.585923 2.160051 38 H 6.860751 5.079425 4.649799 2.673075 3.404078 39 H 6.179345 5.874719 4.633347 2.675296 3.403525 40 H 3.775079 4.020387 2.684442 4.596281 2.149504 41 H 4.907960 7.152628 6.297685 9.772813 6.925317 42 H 7.651331 10.057700 9.634829 13.924529 10.622263 43 H 6.514097 8.762511 8.651960 13.599456 9.855858 44 H 3.363595 5.099479 4.955982 9.799436 6.064712 45 H 2.570050 3.919308 3.501412 8.039211 4.420360 46 H 2.772222 4.812515 4.206988 8.592364 5.106175 47 H 2.698714 4.503859 4.416076 9.461412 5.608341 48 H 3.440164 5.718022 5.414206 10.252375 6.540125 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787039 2.424274 1.398647 0.000000 25 C 2.412896 2.787969 2.408520 1.386191 0.000000 26 C 8.012323 9.052141 9.014308 7.922922 6.718116 27 C 8.692147 9.598381 9.362283 8.159000 7.080246 28 C 10.075377 10.982270 10.724395 9.501492 8.446409 29 C 10.825149 11.831696 11.701231 10.534186 9.397794 30 C 10.295009 11.401537 11.433195 10.360111 9.134938 31 C 8.937167 10.067614 10.158341 9.135132 7.878162 32 H 7.880222 8.311890 8.044871 7.305150 6.819271 33 H 9.037143 9.991901 10.049973 9.160499 8.115463 34 H 5.110747 5.994694 5.835177 4.726562 3.549369 35 H 6.792855 8.061731 8.388438 7.536650 6.163744 36 H 2.942337 4.260806 5.270704 5.277390 4.277888 37 H 1.084642 2.134102 3.386310 3.871409 3.400324 38 H 2.147903 1.083961 2.155577 3.405551 3.871895 39 H 3.871038 3.405687 2.155061 1.084011 2.148113 40 H 3.393804 3.871540 3.392018 2.143660 1.083587 41 H 8.256307 9.047665 8.679520 7.423654 6.446596 42 H 11.903502 12.899098 12.741056 11.554604 10.439821 43 H 11.018194 12.176877 12.292355 11.266019 10.008220 44 H 7.000132 8.154170 8.478671 7.726717 6.501410 45 H 5.336862 6.428455 6.730330 6.030483 4.854717 46 H 6.465601 7.451423 7.321019 6.159125 4.928310 47 H 6.815429 7.970576 8.111175 7.135699 5.820627 48 H 7.845767 8.947512 8.940197 7.825681 6.543619 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428308 1.385236 0.000000 30 C 2.442498 2.786106 2.381923 1.390373 0.000000 31 C 1.394708 2.379139 2.721586 2.393542 1.384112 32 H 5.588990 5.528973 6.322454 7.096279 7.144170 33 H 3.023796 3.480618 3.855712 3.864060 3.446799 34 H 3.197692 3.607129 4.991965 5.875991 5.636103 35 H 2.754820 4.036839 4.995654 5.051032 4.095076 36 H 7.296105 8.320884 9.608740 10.028324 9.201679 37 H 8.305312 9.125406 10.493556 11.128378 10.474042 38 H 10.022492 10.613276 11.997764 12.816791 12.340953 39 H 8.154231 8.206738 9.497228 10.623155 10.590180 40 H 5.914908 6.162776 7.507613 8.508307 8.336446 41 H 2.145049 1.081632 2.146789 3.402988 3.867631 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378801 2.163072 1.083479 44 H 2.742117 3.978630 4.912114 4.969500 4.043583 45 H 3.460852 4.470145 5.690301 6.118085 5.425904 46 H 3.332980 3.680916 4.777390 5.484333 5.256276 47 H 4.013243 4.746104 5.673306 5.998691 5.435536 48 H 2.670722 3.206749 3.962138 4.280338 3.887635 31 32 33 34 35 31 C 0.000000 32 H 6.439389 0.000000 33 H 2.994048 4.160183 0.000000 34 H 4.436750 4.953775 4.880488 0.000000 35 H 2.819287 7.126005 4.743077 3.509952 0.000000 36 H 7.838007 8.775809 8.548819 5.263619 5.209435 37 H 9.094854 8.332774 9.212041 5.639307 6.803578 38 H 10.992839 9.053378 10.825953 7.014374 8.929202 39 H 9.440658 7.360941 9.436462 5.011178 8.075677 40 H 7.137031 6.476299 7.538036 2.776209 5.624051 41 H 3.366581 5.174929 4.046695 3.163908 4.519892 42 H 3.386850 7.860390 4.626225 6.928843 6.059026 43 H 2.134961 7.939590 3.984807 6.557970 4.567209 44 H 2.809862 5.157832 2.720567 3.624598 2.575059 45 H 4.109254 4.588646 3.807012 2.528583 3.066323 46 H 4.263273 7.366508 6.151096 2.671089 3.060886 47 H 4.439925 8.572595 6.761848 3.919033 2.516861 48 H 3.085732 7.837838 5.633249 3.762627 2.474331 36 37 38 39 40 36 H 0.000000 37 H 2.338267 0.000000 38 H 4.727930 2.459890 0.000000 39 H 6.287903 4.955362 4.299527 0.000000 40 H 4.742989 4.295673 4.955473 2.474564 0.000000 41 H 8.228339 8.801321 10.084835 7.368847 5.484620 42 H 11.092424 12.211518 13.888536 11.603242 9.530784 43 H 9.706868 11.113058 13.084249 11.548863 9.251647 44 H 5.990015 6.998957 8.950038 8.253337 6.082919 45 H 4.825403 5.436164 7.239964 6.608329 4.563914 46 H 5.823880 6.904132 8.479679 6.379528 4.038235 47 H 5.396308 7.008762 8.906564 7.545452 5.146871 48 H 6.716045 8.127199 9.938991 8.087307 5.699835 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950663 2.521031 0.000000 44 H 4.460322 5.965958 4.524030 0.000000 45 H 4.538969 7.172957 6.080334 1.773376 0.000000 46 H 3.519524 6.445647 6.091350 4.761693 4.401837 47 H 4.914005 6.919810 6.017094 4.919071 4.847806 48 H 3.562731 5.182922 4.587428 4.429223 4.751768 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773573 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327626 0.0729501 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5813549448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5389041521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000009 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3661 3555. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3654 3563. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001868 0.000000533 0.000000679 2 9 0.000000315 0.000000878 0.000001025 3 9 0.000000821 0.000000766 -0.000000149 4 8 0.000000501 -0.000000442 0.000001413 5 7 -0.000002988 -0.000001472 -0.000000010 6 7 0.000001366 0.000000142 0.000000705 7 7 0.000001006 -0.000000782 0.000001459 8 7 0.000000827 0.000000188 0.000001515 9 7 0.000001421 -0.000003148 0.000000332 10 6 0.000002563 0.000000454 -0.000000270 11 6 0.000000687 0.000000093 0.000000986 12 6 0.000000291 -0.000000129 -0.000000992 13 6 0.000000068 0.000000726 0.000001344 14 6 -0.000000734 0.000000936 -0.000001861 15 6 0.000000117 0.000000478 -0.000000046 16 6 0.000001094 -0.000001040 0.000000797 17 6 0.000001183 0.000000131 -0.000001124 18 6 0.000000622 -0.000000954 -0.000001165 19 6 -0.000001127 -0.000000996 -0.000002381 20 6 -0.000000818 -0.000000194 -0.000000845 21 6 -0.000000696 -0.000000309 -0.000001941 22 6 0.000000141 -0.000001122 0.000000660 23 6 -0.000000287 -0.000001489 -0.000000855 24 6 0.000000249 -0.000001327 -0.000001775 25 6 -0.000000798 -0.000000297 -0.000000784 26 6 -0.000001320 0.000000985 -0.000000167 27 6 0.000000491 0.000000736 -0.000000224 28 6 -0.000000859 0.000000846 0.000000607 29 6 -0.000001195 0.000001693 0.000000825 30 6 0.000000184 0.000000995 0.000000308 31 6 0.000000135 0.000000938 0.000000214 32 1 0.000000607 -0.000000817 0.000000666 33 1 0.000000441 0.000000147 0.000001041 34 1 -0.000000452 0.000000081 -0.000000877 35 1 -0.000000013 0.000001059 0.000000249 36 1 -0.000000153 -0.000000075 0.000000218 37 1 0.000000344 -0.000001268 -0.000000436 38 1 0.000000062 -0.000001569 -0.000000658 39 1 -0.000000519 -0.000001212 -0.000000806 40 1 -0.000000609 -0.000000601 0.000000009 41 1 -0.000000071 -0.000000050 -0.000000282 42 1 -0.000000046 0.000001348 0.000000355 43 1 0.000000445 0.000001389 0.000001100 44 1 -0.000000135 0.000000840 0.000000864 45 1 0.000000549 0.000000089 0.000000229 46 1 -0.000000479 0.000000345 -0.000000451 47 1 -0.000000700 0.000001009 0.000000029 48 1 -0.000000665 0.000001469 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003148 RMS 0.000000948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002493 RMS 0.000000457 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 22 23 24 25 26 27 28 29 30 21 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= -3.94D-10 DEPred=-5.19D-10 R= 7.60D-01 Trust test= 7.60D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00052 0.00227 0.00359 0.00487 Eigenvalues --- 0.00705 0.00876 0.00949 0.01217 0.01423 Eigenvalues --- 0.01666 0.01805 0.01884 0.01978 0.02003 Eigenvalues --- 0.02050 0.02127 0.02156 0.02164 0.02178 Eigenvalues --- 0.02196 0.02203 0.02224 0.02244 0.02251 Eigenvalues --- 0.02282 0.02375 0.02391 0.02480 0.02664 Eigenvalues --- 0.02854 0.03350 0.03556 0.03744 0.04332 Eigenvalues --- 0.04651 0.04853 0.05390 0.05531 0.05594 Eigenvalues --- 0.05695 0.05967 0.06149 0.06915 0.07231 Eigenvalues --- 0.07687 0.08094 0.08488 0.09091 0.11537 Eigenvalues --- 0.12233 0.12651 0.13581 0.14655 0.15148 Eigenvalues --- 0.15483 0.15567 0.15778 0.15934 0.15970 Eigenvalues --- 0.15987 0.16000 0.16021 0.16412 0.17364 Eigenvalues --- 0.17724 0.18644 0.18821 0.19447 0.20975 Eigenvalues --- 0.21497 0.21882 0.22132 0.22650 0.23128 Eigenvalues --- 0.23301 0.23860 0.24085 0.24423 0.24736 Eigenvalues --- 0.24811 0.25284 0.25527 0.26555 0.27494 Eigenvalues --- 0.27618 0.28904 0.29622 0.30237 0.30894 Eigenvalues --- 0.32533 0.32851 0.33026 0.34282 0.34523 Eigenvalues --- 0.34592 0.34654 0.34798 0.35361 0.35421 Eigenvalues --- 0.35488 0.35490 0.35552 0.35616 0.35728 Eigenvalues --- 0.35927 0.36005 0.36150 0.36415 0.37616 Eigenvalues --- 0.38179 0.38637 0.40106 0.40947 0.42332 Eigenvalues --- 0.42769 0.43509 0.44179 0.45568 0.45816 Eigenvalues --- 0.46221 0.46851 0.47309 0.47648 0.48397 Eigenvalues --- 0.48801 0.49392 0.50352 0.51127 0.52207 Eigenvalues --- 0.52540 0.53977 0.54197 0.54867 0.58834 Eigenvalues --- 0.64206 0.65562 1.26857 Eigenvalue 1 is 1.83D-06 Eigenvector: D18 D19 D15 D63 D16 1 -0.33608 -0.33311 -0.24388 -0.24126 -0.24091 D65 D67 D17 D30 D2 1 -0.23603 -0.23439 -0.23136 -0.17693 0.16445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-9.87510794D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02654 0.00712 0.19492 0.64891 0.12252 Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00001 0.00000 0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60681 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10772 0.00000 0.00000 0.00000 0.00001 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14410 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00001 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 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0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.324205D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989272 7.925548 6.668346 2 9 0 -2.028231 10.802300 2.837142 3 9 0 2.391110 9.503502 -0.018385 4 8 0 1.075345 8.397854 4.446939 5 7 0 1.119884 11.156104 5.091826 6 7 0 2.129493 10.893413 5.951700 7 7 0 2.733810 12.507395 4.485926 8 7 0 -0.506219 7.357883 6.483813 9 7 0 3.781041 4.284453 11.992055 10 6 0 3.068726 11.728252 5.548420 11 6 0 1.501762 12.113258 4.226168 12 6 0 -0.106920 10.393138 5.136781 13 6 0 -0.065875 9.168155 4.181988 14 6 0 -1.361321 8.310561 4.364274 15 6 0 -1.360256 7.093001 3.428842 16 6 0 -1.492471 7.854036 5.793644 17 6 0 -2.205978 7.239942 8.036168 18 6 0 -0.887112 7.011711 7.763656 19 6 0 2.993959 4.749282 11.278829 20 6 0 0.112628 6.436725 8.682846 21 6 0 -0.104840 6.412650 10.065344 22 6 0 0.834279 5.857808 10.919754 23 6 0 2.016935 5.323378 10.396750 24 6 0 2.249896 5.351646 9.017930 25 6 0 1.301815 5.905293 8.171678 26 6 0 0.050678 9.656698 2.740778 27 6 0 1.176481 9.341459 1.982422 28 6 0 1.295310 9.822045 0.688312 29 6 0 0.326982 10.619197 0.100290 30 6 0 -0.801752 10.940561 0.845823 31 6 0 -0.918483 10.458264 2.137925 32 1 0 4.028412 11.781745 6.042085 33 1 0 0.857896 12.485125 3.442042 34 1 0 0.938952 7.978518 5.313700 35 1 0 -2.220445 8.942257 4.126648 36 1 0 -2.753893 7.027073 8.941801 37 1 0 -1.006057 6.846832 10.484559 38 1 0 0.661447 5.844408 11.989764 39 1 0 3.168337 4.939342 8.616000 40 1 0 1.476613 5.924600 7.102457 41 1 0 1.956734 8.728779 2.413419 42 1 0 0.456148 10.978336 -0.913413 43 1 0 -1.591106 11.560458 0.437690 44 1 0 -0.943935 11.045952 4.885517 45 1 0 -0.221653 10.056378 6.167669 46 1 0 -0.473682 6.482263 3.610622 47 1 0 -2.250303 6.481977 3.596796 48 1 0 -1.354230 7.413453 2.384616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886453 0.000000 3 F 8.726444 5.419547 0.000000 4 O 4.656053 4.243229 4.784644 0.000000 5 N 5.459585 3.888368 5.519182 2.832985 0.000000 6 N 5.960165 5.195714 6.135325 3.098927 1.351925 7 N 7.649180 5.320044 5.424909 4.431744 2.190402 8 N 2.553791 5.242017 7.434835 2.780600 4.359853 9 N 9.350754 12.650787 13.168943 9.009420 10.095271 10 C 7.239761 5.846998 6.033075 4.034647 2.081782 11 C 6.608368 4.013583 5.061423 3.746305 1.345860 12 C 4.091778 3.024432 5.797184 2.419668 1.445401 13 C 4.033894 2.886153 4.877742 1.402122 2.487121 14 C 2.847316 2.997610 5.891651 2.439630 3.844844 15 C 3.720378 3.815127 5.636190 2.944709 5.042362 16 C 1.735116 4.209538 7.182105 2.950090 4.268559 17 C 1.718878 6.304907 9.546347 4.999040 5.921725 18 C 2.540448 6.319909 8.804312 4.095514 5.323786 19 C 8.194162 11.537916 12.271637 7.979216 9.101568 20 C 3.987052 7.603537 9.503053 4.766105 6.015191 21 C 4.706209 8.672679 10.838114 6.074565 6.981130 22 C 6.080260 9.898009 11.634333 6.957534 7.881513 23 C 6.762721 10.174951 11.228913 6.763080 7.935213 24 C 6.292408 9.285157 9.945493 5.617198 7.098095 25 C 4.975426 7.970392 9.011703 4.487519 6.090123 26 C 5.259654 2.375616 3.621336 2.354913 2.986444 27 C 6.427767 3.624194 2.346233 2.640921 3.600630 28 C 7.597049 4.077290 1.342263 4.025417 4.604500 29 C 7.835346 3.615372 2.349358 4.938397 5.082558 30 C 6.912114 2.342801 3.606434 4.791335 4.665585 31 C 5.588160 1.356026 4.063822 3.681329 3.656152 32 H 8.031834 6.921987 6.678357 4.766111 3.123133 33 H 6.782292 3.395222 4.818234 4.214604 2.134648 34 H 4.155576 4.786571 5.732841 0.972482 3.190457 35 H 2.843417 2.271460 6.225973 3.355770 4.121952 36 H 2.455862 7.214277 10.624909 6.061838 6.846703 37 H 4.433989 8.670269 11.353875 6.571967 7.222950 38 H 6.780589 10.751072 12.671872 7.974059 8.718132 39 H 7.115261 9.735183 9.797358 5.807150 7.433982 40 H 4.912878 7.366736 8.021922 3.650997 5.615917 41 H 6.573626 4.512092 2.588928 2.240884 3.710268 42 H 8.869809 4.502199 2.592353 5.981277 6.044423 43 H 7.347687 2.554065 4.505233 5.760738 5.401292 44 H 4.135070 2.330430 6.127800 3.358908 2.077028 45 H 3.528573 3.861675 6.737913 2.719157 2.041215 46 H 4.214373 4.655922 5.523097 2.601615 5.155405 47 H 3.473383 4.392219 6.613763 3.931063 5.953212 48 H 4.613669 3.484730 4.916329 3.335425 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441857 6.403656 0.000000 9 N 9.104497 11.182820 7.626749 0.000000 10 C 1.319753 1.359458 5.723226 9.871068 0.000000 11 C 2.204434 1.319379 5.634052 11.260298 2.086134 12 C 2.432265 3.600478 3.344654 9.971312 3.469395 13 C 3.305758 4.368196 2.961315 9.982307 4.271645 14 C 4.623509 5.865008 2.476135 10.041737 5.719102 15 C 5.743370 6.869823 3.183142 10.375428 6.752336 16 C 4.730901 6.420696 1.301997 8.886628 5.989508 17 C 6.040626 8.046849 2.304972 7.760693 7.359097 18 C 5.239342 7.352355 1.379460 6.863597 6.542299 19 C 8.177772 10.315015 6.484460 1.159420 9.030460 20 C 5.602586 7.831843 2.463178 5.388914 6.823738 21 C 6.480088 8.736919 3.725846 4.831306 7.663533 22 C 7.191416 9.445601 4.870804 3.508373 8.264750 23 C 7.127161 9.330694 5.081003 2.595464 8.101542 24 C 6.334623 8.483984 4.247693 3.511229 7.305415 25 C 5.522200 7.695656 2.868429 4.834147 6.626485 26 C 4.020069 4.286166 4.427753 11.329729 4.613329 27 C 4.367145 4.326194 5.198901 11.513027 4.689745 28 C 5.435710 4.868496 6.550224 12.830370 5.513553 29 C 6.128885 5.347140 7.216631 13.909478 6.199135 30 C 5.887648 5.310886 6.686543 13.767508 6.141292 31 C 4.901468 4.801175 5.354350 12.542143 5.398349 32 H 2.098380 2.150395 6.350477 9.574588 1.080539 33 H 3.232474 2.146914 6.115700 12.202398 3.146022 34 H 3.212639 4.941403 1.960324 8.143956 4.318742 35 H 5.104879 6.114240 3.317386 10.935155 6.144797 36 H 6.909179 8.944475 3.347115 7.715657 8.216995 37 H 6.837639 9.056057 4.064108 5.635125 8.049695 38 H 8.006612 10.246837 5.828340 3.487883 9.050167 39 H 6.605199 8.632599 4.888550 3.493142 7.450454 40 H 5.141945 7.194441 2.523617 5.648773 6.215483 41 H 4.151496 4.379163 4.951121 10.715895 4.479017 42 H 7.066617 6.056289 8.291730 14.913555 7.010223 43 H 6.685216 5.999150 7.442730 14.673226 6.918218 44 H 3.256682 3.977600 4.043266 10.887890 4.123885 45 H 2.505027 4.191719 2.731812 9.124700 3.742356 46 H 5.631644 6.881597 3.003831 9.653055 6.619978 47 H 6.647477 7.870044 3.484811 10.568188 7.721677 48 H 6.080341 6.861183 4.186363 11.334220 6.941879 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336625 1.553672 0.000000 14 C 4.762019 2.550964 1.564250 0.000000 15 C 5.833511 3.921583 2.559085 1.535411 0.000000 16 C 5.437222 2.966187 2.521809 1.506226 2.487759 17 C 7.211979 4.770234 4.811730 3.916947 4.686607 18 C 6.651790 4.352381 4.260636 3.669834 4.361317 19 C 10.305088 8.899063 8.902482 8.914160 9.277635 20 C 7.349469 5.317517 5.267855 4.932935 5.495875 21 C 8.317095 6.335220 6.496783 6.138648 6.788380 22 C 9.185874 7.409309 7.560831 7.335597 7.902877 23 C 9.189339 7.607924 7.598926 7.531710 7.942842 24 C 8.321063 6.784876 6.581403 6.591857 6.877748 25 C 7.358386 5.597846 5.332398 5.232010 5.567025 26 C 3.216631 2.511576 1.526219 2.538023 3.006111 27 C 3.580932 3.564145 2.532108 3.629932 3.685475 28 C 4.220036 4.699071 3.806070 4.780687 4.691505 29 C 4.542597 5.060199 4.349726 5.134367 5.134207 30 C 4.255364 4.381185 3.848758 4.428263 4.667722 31 C 3.599631 3.107412 2.563106 3.124958 3.631339 32 H 3.129125 4.455197 5.201346 6.626718 7.605991 33 H 1.080602 2.859968 3.521812 4.816889 5.830555 34 H 4.312257 2.637336 1.925016 2.510562 3.102126 35 H 4.890805 2.755434 2.167087 1.092520 2.155599 36 H 8.137387 5.728441 5.870732 4.953822 5.686765 37 H 8.555224 6.479465 6.781953 6.302905 7.068890 38 H 10.013892 8.261036 8.516904 8.265689 8.884575 39 H 8.573982 7.250943 6.928452 7.068246 7.214777 40 H 6.824453 5.132182 4.629153 4.609157 4.786276 41 H 3.866233 3.800718 2.722469 3.871722 3.835268 42 H 5.366252 6.104454 5.432530 6.186615 6.103305 43 H 4.921786 5.064277 4.697788 5.102224 5.381306 44 H 2.748694 1.090822 2.189078 2.815718 4.233325 45 H 3.312151 1.090551 2.180857 2.756620 4.192755 46 H 5.999115 4.214098 2.776109 2.167618 1.091814 47 H 6.795986 4.718350 3.511371 2.173253 1.092585 48 H 5.799670 4.243669 2.823011 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736589 6.614952 5.704187 0.000000 20 C 3.596192 2.537574 1.474788 4.229500 0.000000 21 C 4.717046 3.035909 2.503715 3.720471 1.399704 22 C 5.972914 4.412315 3.775664 2.453974 2.420678 23 C 6.317337 5.203706 4.268155 1.436046 2.793456 24 C 5.537444 4.938049 3.764285 2.455227 2.420246 25 C 4.154597 3.755564 2.486372 3.722111 1.399242 26 C 3.866638 6.242944 5.753668 10.278325 6.758715 27 C 4.884787 7.246050 6.565729 10.526847 7.380037 28 C 6.140782 8.539160 7.919686 11.864965 8.761946 29 C 6.585652 8.989627 8.556585 12.904589 9.549832 30 C 5.872365 8.207770 7.956102 12.711687 9.085129 31 C 4.525014 6.841382 6.597617 11.465418 7.750610 32 H 6.780028 7.966929 7.062535 8.828880 7.132757 33 H 5.700986 7.616118 7.188856 11.217008 8.037698 34 H 2.481464 4.224678 3.204919 7.087580 3.796193 35 H 2.119682 4.264087 4.328119 9.794119 5.699111 36 H 3.490837 1.079674 2.207517 6.609678 2.938113 37 H 4.822421 2.754808 2.728488 4.585925 2.160049 38 H 6.860749 5.079426 4.649799 2.673078 3.404079 39 H 6.179342 5.874711 4.633344 2.675293 3.403526 40 H 3.775073 4.020375 2.684435 4.596281 2.149502 41 H 4.907965 7.152630 6.297684 9.772806 6.925313 42 H 7.651339 10.057709 9.634832 13.924525 10.622261 43 H 6.514103 8.762522 8.651963 13.599458 9.855858 44 H 3.363616 5.099515 4.956007 9.799465 6.064734 45 H 2.570055 3.919329 3.501428 8.039241 4.420378 46 H 2.772234 4.812524 4.207010 8.592390 5.106202 47 H 2.698703 4.503831 4.416064 9.461403 5.608332 48 H 3.440160 5.718008 5.414210 10.252395 6.540136 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408520 1.386191 0.000000 26 C 8.012321 9.052140 9.014307 7.922920 6.718113 27 C 8.692141 9.598376 9.362278 8.158995 7.080242 28 C 10.075371 10.982264 10.724389 9.501486 8.446404 29 C 10.825146 11.831694 11.701227 10.534182 9.397791 30 C 10.295009 11.401538 11.433195 10.360109 9.134936 31 C 8.937167 10.067616 10.158342 9.135132 7.878161 32 H 7.880200 8.311870 8.044852 7.305132 6.819251 33 H 9.037141 9.991900 10.049973 9.160497 8.115460 34 H 5.110730 5.994682 5.835170 4.726558 3.549361 35 H 6.792850 8.061729 8.388437 7.536649 6.163744 36 H 2.942336 4.260804 5.270697 5.277381 4.277878 37 H 1.084641 2.134103 3.386311 3.871409 3.400321 38 H 2.147904 1.083961 2.155577 3.405552 3.871894 39 H 3.871037 3.405686 2.155060 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143660 1.083586 41 H 8.256300 9.047659 8.679514 7.423647 6.446591 42 H 11.903499 12.899095 12.741052 11.554599 10.439818 43 H 11.018195 12.176879 12.292356 11.266018 10.008219 44 H 7.000154 8.154195 8.478696 7.726740 6.501431 45 H 5.336877 6.428475 6.730356 6.030509 4.854741 46 H 6.465627 7.451452 7.321047 6.159152 4.928338 47 H 6.815418 7.970567 8.111168 7.135694 5.820622 48 H 7.845773 8.947524 8.940216 7.825703 6.543639 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588992 5.528957 6.322432 7.096268 7.144174 33 H 3.023801 3.480607 3.855691 3.864047 3.446805 34 H 3.197694 3.607137 4.991973 5.875997 5.636105 35 H 2.754825 4.036852 4.995669 5.051046 4.095085 36 H 7.296110 8.320888 9.608746 10.028333 9.201691 37 H 8.305310 9.125402 10.493552 11.128377 10.474044 38 H 10.022491 10.613271 11.997758 12.816788 12.340954 39 H 8.154230 8.206733 9.497223 10.623152 10.590179 40 H 5.914904 6.162772 7.507610 8.508304 8.336443 41 H 2.145052 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742113 3.978621 4.912097 4.969481 4.043569 45 H 3.460851 4.470143 5.690294 6.118076 5.425896 46 H 3.332959 3.680906 4.777381 5.484315 5.256250 47 H 4.013244 4.746124 5.673333 5.998712 5.435543 48 H 2.670724 3.206785 3.962175 4.280353 3.887623 31 32 33 34 35 31 C 0.000000 32 H 6.439397 0.000000 33 H 2.994062 4.160185 0.000000 34 H 4.436750 4.953771 4.880490 0.000000 35 H 2.819291 7.125996 4.743077 3.509940 0.000000 36 H 7.838018 8.775815 8.548842 5.263598 5.209434 37 H 9.094856 8.332756 9.212041 5.639287 6.803572 38 H 10.992842 9.053359 10.825953 7.014361 8.929198 39 H 9.440659 7.360927 9.436462 5.011180 8.075679 40 H 7.137028 6.476281 7.538032 2.776204 5.624050 41 H 3.366583 5.174908 4.046683 3.163922 4.519906 42 H 3.386850 7.860375 4.626209 6.928849 6.059041 43 H 2.134960 7.939597 3.984815 6.557970 4.567215 44 H 2.809855 5.157837 2.720558 3.624604 2.575052 45 H 4.109248 4.588651 3.807004 2.528591 3.066301 46 H 4.263246 7.366504 6.151087 2.671102 3.060888 47 H 4.439922 8.572587 6.761851 3.919023 2.516866 48 H 3.085711 7.837851 5.633251 3.762648 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338273 0.000000 38 H 4.727930 2.459891 0.000000 39 H 6.287891 4.955361 4.299527 0.000000 40 H 4.742975 4.295669 4.955472 2.474566 0.000000 41 H 8.228340 8.801316 10.084828 7.368842 5.484617 42 H 11.092434 12.211517 13.888533 11.603238 9.530781 43 H 9.706882 11.113061 13.084252 11.548863 9.251644 44 H 5.990056 6.998981 8.950063 8.253361 6.082937 45 H 4.825426 5.436176 7.239982 6.608359 4.563937 46 H 5.823887 6.904155 8.479706 6.379555 4.038261 47 H 5.396278 7.008748 8.906554 7.545448 5.146866 48 H 6.716028 8.127199 9.939001 8.087335 5.699858 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460318 5.965937 4.524015 0.000000 45 H 4.538974 7.172946 6.080322 1.773376 0.000000 46 H 3.519524 6.445630 6.091321 4.761696 4.401853 47 H 4.914027 6.919835 6.017098 4.919071 4.847798 48 H 3.562780 5.182939 4.587405 4.429210 4.751766 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5815391164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5390883258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000041 -0.000002 -0.000006 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3662 3660. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3663 3568. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000013 0.000000509 0.000000022 2 9 0.000000278 0.000000989 0.000000650 3 9 -0.000000383 0.000000881 0.000000034 4 8 0.000000006 0.000000241 0.000000016 5 7 0.000000394 -0.000000117 0.000000694 6 7 0.000000435 -0.000000908 0.000000557 7 7 0.000000358 -0.000000105 0.000000839 8 7 -0.000000307 -0.000000224 -0.000000289 9 7 -0.000000134 -0.000001734 -0.000001321 10 6 0.000000299 -0.000000212 -0.000000053 11 6 0.000001455 0.000000444 0.000000613 12 6 0.000000395 0.000000004 0.000000518 13 6 0.000000169 0.000000189 0.000000357 14 6 -0.000000474 0.000000559 0.000000193 15 6 -0.000000412 0.000000770 -0.000000273 16 6 -0.000000096 0.000000187 0.000000042 17 6 0.000000024 0.000000102 -0.000000004 18 6 0.000000018 -0.000000484 -0.000000350 19 6 0.000000120 -0.000002411 -0.000000582 20 6 0.000000006 -0.000000612 -0.000000588 21 6 -0.000000055 -0.000000990 -0.000000223 22 6 -0.000000449 -0.000001028 -0.000000469 23 6 -0.000000241 -0.000001225 -0.000001004 24 6 -0.000000267 -0.000001094 -0.000001485 25 6 0.000000049 -0.000000811 -0.000000773 26 6 0.000000128 0.000000986 0.000000242 27 6 -0.000000438 0.000000596 0.000000507 28 6 0.000000179 0.000000580 0.000000150 29 6 -0.000000311 0.000001253 0.000000410 30 6 -0.000000047 0.000001292 0.000000894 31 6 0.000000279 0.000000721 0.000000517 32 1 0.000000533 -0.000000813 0.000000404 33 1 0.000000470 0.000000312 0.000000774 34 1 -0.000000031 0.000000014 -0.000000555 35 1 -0.000000190 0.000000645 0.000000306 36 1 -0.000000035 -0.000000216 0.000000066 37 1 0.000000126 -0.000000928 -0.000000200 38 1 0.000000042 -0.000001535 -0.000000469 39 1 -0.000000248 -0.000001217 -0.000001086 40 1 -0.000000270 -0.000000617 -0.000000505 41 1 -0.000000352 0.000000381 -0.000000097 42 1 -0.000000121 0.000001374 0.000000391 43 1 0.000000083 0.000001539 0.000000813 44 1 0.000000215 0.000000379 0.000000781 45 1 0.000000291 -0.000000121 0.000000171 46 1 -0.000000564 0.000000625 -0.000000326 47 1 -0.000000519 0.000000874 -0.000000230 48 1 -0.000000421 0.000000956 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002411 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000605 RMS 0.000000156 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 22 23 24 25 26 27 28 29 30 21 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= -2.02D-10 DEPred=-1.32D-10 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00226 0.00330 0.00585 0.00695 Eigenvalues --- 0.00804 0.00973 0.01116 0.01155 0.01538 Eigenvalues --- 0.01693 0.01793 0.01843 0.01956 0.02034 Eigenvalues --- 0.02087 0.02105 0.02154 0.02178 0.02185 Eigenvalues --- 0.02198 0.02205 0.02217 0.02246 0.02270 Eigenvalues --- 0.02291 0.02379 0.02541 0.02656 0.02686 Eigenvalues --- 0.02929 0.03346 0.03534 0.04120 0.04427 Eigenvalues --- 0.04955 0.05083 0.05337 0.05518 0.05611 Eigenvalues --- 0.05714 0.06050 0.06526 0.07185 0.07526 Eigenvalues --- 0.07928 0.08277 0.09141 0.09570 0.11484 Eigenvalues --- 0.12577 0.13093 0.13887 0.14489 0.15045 Eigenvalues --- 0.15347 0.15694 0.15783 0.15938 0.15979 Eigenvalues --- 0.15983 0.16003 0.16034 0.16279 0.17445 Eigenvalues --- 0.18330 0.18613 0.19154 0.19826 0.21125 Eigenvalues --- 0.21926 0.22171 0.22584 0.22712 0.23175 Eigenvalues --- 0.23661 0.23945 0.24301 0.24626 0.24764 Eigenvalues --- 0.25056 0.25659 0.26559 0.26571 0.27517 Eigenvalues --- 0.28239 0.29047 0.29512 0.30470 0.30924 Eigenvalues --- 0.32150 0.33213 0.33474 0.34393 0.34474 Eigenvalues --- 0.34591 0.34715 0.34876 0.35363 0.35440 Eigenvalues --- 0.35465 0.35511 0.35567 0.35625 0.35702 Eigenvalues --- 0.35975 0.36010 0.36133 0.37034 0.37695 Eigenvalues --- 0.38576 0.39963 0.41090 0.42022 0.42530 Eigenvalues --- 0.43005 0.44067 0.45398 0.45749 0.46091 Eigenvalues --- 0.46615 0.46998 0.47603 0.47870 0.48547 Eigenvalues --- 0.49261 0.49838 0.50299 0.51274 0.52384 Eigenvalues --- 0.53526 0.54074 0.54591 0.57944 0.61535 Eigenvalues --- 0.64835 0.66591 1.26908 Eigenvalue 1 is 1.41D-05 Eigenvector: D30 D31 D33 D36 D32 1 0.33886 0.29210 0.28494 0.27333 0.25342 D34 D37 D35 D38 D14 1 0.23818 0.22657 0.19950 0.18789 -0.16187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-1.36872294D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01386 0.02863 0.01079 0.18740 0.75932 Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.510519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989268 7.925557 6.668342 2 9 0 -2.028236 10.802305 2.837133 3 9 0 2.391106 9.503501 -0.018391 4 8 0 1.075346 8.397866 4.446927 5 7 0 1.119880 11.156093 5.091848 6 7 0 2.129477 10.893383 5.951732 7 7 0 2.733828 12.507371 4.485977 8 7 0 -0.506219 7.357877 6.483803 9 7 0 3.781053 4.284476 11.992051 10 6 0 3.068722 11.728217 5.548470 11 6 0 1.501780 12.113248 4.226201 12 6 0 -0.106930 10.393137 5.136778 13 6 0 -0.065880 9.168159 4.181981 14 6 0 -1.361324 8.310560 4.364266 15 6 0 -1.360260 7.093000 3.428833 16 6 0 -1.492472 7.854030 5.793635 17 6 0 -2.205971 7.239958 8.036166 18 6 0 -0.887108 7.011716 7.763650 19 6 0 2.993967 4.749299 11.278825 20 6 0 0.112633 6.436731 8.682841 21 6 0 -0.104835 6.412656 10.065338 22 6 0 0.834285 5.857817 10.919749 23 6 0 2.016941 5.323389 10.396745 24 6 0 2.249902 5.351655 9.017926 25 6 0 1.301821 5.905300 8.171673 26 6 0 0.050674 9.656704 2.740773 27 6 0 1.176478 9.341464 1.982418 28 6 0 1.295303 9.822043 0.688305 29 6 0 0.326971 10.619186 0.100278 30 6 0 -0.801762 10.940553 0.845811 31 6 0 -0.918488 10.458267 2.137917 32 1 0 4.028403 11.781696 6.042149 33 1 0 0.857928 12.485128 3.442070 34 1 0 0.938961 7.978523 5.313686 35 1 0 -2.220451 8.942254 4.126644 36 1 0 -2.753883 7.027104 8.941805 37 1 0 -1.006053 6.846836 10.484554 38 1 0 0.661453 5.844418 11.989759 39 1 0 3.168345 4.939353 8.615997 40 1 0 1.476620 5.924606 7.102452 41 1 0 1.956732 8.728786 2.413415 42 1 0 0.456133 10.978316 -0.913430 43 1 0 -1.591119 11.560445 0.437676 44 1 0 -0.943937 11.045960 4.885509 45 1 0 -0.221678 10.056370 6.167662 46 1 0 -0.473684 6.482265 3.610611 47 1 0 -2.250305 6.481975 3.596791 48 1 0 -1.354238 7.413453 2.384608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886453 0.000000 3 F 8.726438 5.419547 0.000000 4 O 4.656055 4.243229 4.784633 0.000000 5 N 5.459560 3.888386 5.519204 2.832971 0.000000 6 N 5.960124 5.195729 6.135355 3.098909 1.351925 7 N 7.649155 5.320075 5.424944 4.431718 2.190402 8 N 2.553791 5.242024 7.434831 2.780609 4.359836 9 N 9.350753 12.650788 13.168936 9.009423 10.095234 10 C 7.239723 5.847020 6.033114 4.034623 2.081782 11 C 6.608352 4.013614 5.061446 3.746282 1.345860 12 C 4.091762 3.024434 5.797189 2.419665 1.445400 13 C 4.033887 2.886155 4.877741 1.402122 2.487120 14 C 2.847314 2.997616 5.891648 2.439634 3.844842 15 C 3.720381 3.815133 5.636187 2.944718 5.042364 16 C 1.735116 4.209546 7.182101 2.950096 4.268549 17 C 1.718878 6.304907 9.546341 4.999043 5.921689 18 C 2.540449 6.319913 8.804308 4.095520 5.323757 19 C 8.194161 11.537919 12.271632 7.979221 9.101532 20 C 3.987054 7.603542 9.503049 4.766113 6.015160 21 C 4.706209 8.672684 10.838110 6.074572 6.981098 22 C 6.080261 9.898014 11.634329 6.957541 7.881479 23 C 6.762722 10.174956 11.228909 6.763087 7.935180 24 C 6.292410 9.285163 9.945491 5.617207 7.098066 25 C 4.975428 7.970399 9.011700 4.487528 6.090094 26 C 5.259650 2.375617 3.621336 2.354907 2.986457 27 C 6.427761 3.624195 2.346234 2.640911 3.600644 28 C 7.597043 4.077290 1.342263 4.025408 4.604526 29 C 7.835340 3.615372 2.349359 4.938390 5.082593 30 C 6.912110 2.342801 3.606434 4.791329 4.665619 31 C 5.588157 1.356026 4.063822 3.681325 3.656175 32 H 8.031789 6.922009 6.678402 4.766087 3.123132 33 H 6.782288 3.395259 4.818249 4.214584 2.134648 34 H 4.155584 4.786577 5.732829 0.972482 3.190438 35 H 2.843410 2.271469 6.225975 3.355774 4.121954 36 H 2.455862 7.214273 10.624903 6.061841 6.846660 37 H 4.433989 8.670274 11.353872 6.571975 7.222919 38 H 6.780589 10.751076 12.671868 7.974065 8.718097 39 H 7.115263 9.735190 9.797356 5.807159 7.433955 40 H 4.912882 7.366744 8.021918 3.651006 5.615892 41 H 6.573622 4.512094 2.588926 2.240876 3.710275 42 H 8.869802 4.502198 2.592353 5.981269 6.044463 43 H 7.347683 2.554064 4.505234 5.760733 5.401328 44 H 4.135068 2.330433 6.127799 3.358908 2.077028 45 H 3.528541 3.861670 6.737919 2.719161 2.041211 46 H 4.214377 4.655926 5.523091 2.601624 5.155403 47 H 3.473388 4.392226 6.613762 3.931072 5.953211 48 H 4.613670 3.484734 4.916330 3.335433 5.240016 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441823 6.403632 0.000000 9 N 9.104439 11.182747 7.626748 0.000000 10 C 1.319754 1.359458 5.723192 9.870989 0.000000 11 C 2.204434 1.319378 5.634037 11.260247 2.086133 12 C 2.432265 3.600477 3.344654 9.971304 3.469394 13 C 3.305754 4.368194 2.961317 9.982306 4.271642 14 C 4.623496 5.865007 2.476135 10.041737 5.719094 15 C 5.743361 6.869827 3.183141 10.375432 6.752331 16 C 4.730875 6.420683 1.301996 8.886627 5.989485 17 C 6.040571 8.046807 2.304972 7.760693 7.359042 18 C 5.239291 7.352316 1.379461 6.863595 6.542248 19 C 8.177716 10.314947 6.484460 1.159420 9.030385 20 C 5.602532 7.831795 2.463180 5.388912 6.823678 21 C 6.480033 8.736867 3.725849 4.831303 7.663469 22 C 7.191359 9.445542 4.870806 3.508372 8.264681 23 C 7.127106 9.330633 5.081004 2.595463 8.101471 24 C 6.334572 8.483928 4.247695 3.511226 7.305350 25 C 5.522149 7.695606 2.868431 4.834144 6.626425 26 C 4.020082 4.286182 4.427754 11.329726 4.613344 27 C 4.367163 4.326213 5.198899 11.513022 4.689766 28 C 5.435741 4.868538 6.550221 12.830365 5.513595 29 C 6.128925 5.347201 7.216629 13.909475 6.199189 30 C 5.887683 5.310944 6.686544 13.767506 6.141340 31 C 4.901489 4.801210 5.354353 12.542141 5.398378 32 H 2.098379 2.150395 6.350435 9.574488 1.080539 33 H 3.232474 2.146913 6.115695 12.202356 3.146020 34 H 3.212607 4.941368 1.960336 8.143956 4.318705 35 H 5.104872 6.114250 3.317384 10.935152 6.144797 36 H 6.909114 8.944423 3.347116 7.715659 8.216929 37 H 6.837585 9.056009 4.064112 5.635123 8.049634 38 H 8.006554 10.246776 5.828342 3.487883 9.050096 39 H 6.605151 8.632541 4.888551 3.493138 7.450391 40 H 5.141899 7.194394 2.523617 5.648770 6.215428 41 H 4.151507 4.379166 4.951119 10.715890 4.479027 42 H 7.066664 6.056360 8.291728 14.913551 7.010287 43 H 6.685254 5.999215 7.442731 14.673225 6.918272 44 H 3.256683 3.977600 4.043277 10.887889 4.123885 45 H 2.505025 4.191717 2.731808 9.124698 3.742353 46 H 5.631630 6.881592 3.003829 9.653061 6.619967 47 H 6.647463 7.870047 3.484807 10.568191 7.721668 48 H 6.080342 6.861198 4.186362 11.334226 6.941887 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336624 1.553671 0.000000 14 C 4.762023 2.550963 1.564250 0.000000 15 C 5.833519 3.921583 2.559088 1.535410 0.000000 16 C 5.437217 2.966185 2.521810 1.506225 2.487756 17 C 7.211949 4.770217 4.811724 3.916946 4.686613 18 C 6.651764 4.352372 4.260635 3.669835 4.361320 19 C 10.305041 8.899057 8.902481 8.914161 9.277640 20 C 7.349436 5.317511 5.267855 4.932937 5.495880 21 C 8.317060 6.335215 6.496784 6.138651 6.788384 22 C 9.185834 7.409303 7.560832 7.335599 7.902881 23 C 9.189297 7.607919 7.598927 7.531711 7.942847 24 C 8.321025 6.784874 6.581407 6.591860 6.877755 25 C 7.358352 5.597844 5.332400 5.232013 5.567031 26 C 3.216646 2.511576 1.526218 2.538025 3.006116 27 C 3.580945 3.564147 2.532107 3.629931 3.685477 28 C 4.220067 4.699077 3.806069 4.780684 4.691501 29 C 4.542646 5.060208 4.349726 5.134364 5.134201 30 C 4.255415 4.381193 3.848758 4.428262 4.667718 31 C 3.599665 3.107416 2.563106 3.124960 3.631342 32 H 3.129124 4.455196 5.201342 6.626706 7.605983 33 H 1.080602 2.859966 3.521813 4.816902 5.830572 34 H 4.312232 2.637337 1.925018 2.510569 3.102134 35 H 4.890819 2.755431 2.167087 1.092521 2.155599 36 H 8.137349 5.728418 5.870724 4.953822 5.686773 37 H 8.555192 6.479459 6.781953 6.302907 7.068894 38 H 10.013851 8.261029 8.516904 8.265690 8.884578 39 H 8.573944 7.250941 6.928456 7.068249 7.214785 40 H 6.824422 5.132180 4.629157 4.609161 4.786284 41 H 3.866233 3.800720 2.722469 3.871722 3.835271 42 H 5.366307 6.104465 5.432530 6.186610 6.103295 43 H 4.921843 5.064285 4.697788 5.102222 5.381299 44 H 2.748695 1.090823 2.189080 2.815728 4.233334 45 H 3.312148 1.090551 2.180853 2.756608 4.192745 46 H 5.999115 4.214098 2.776112 2.167617 1.091814 47 H 6.795994 4.718348 3.511374 2.173253 1.092585 48 H 5.799688 4.243671 2.823015 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736588 6.614951 5.704185 0.000000 20 C 3.596193 2.537575 1.474789 4.229497 0.000000 21 C 4.717049 3.035909 2.503716 3.720468 1.399704 22 C 5.972915 4.412315 3.775664 2.453971 2.420678 23 C 6.317337 5.203707 4.268155 1.436044 2.793455 24 C 5.537445 4.938051 3.764285 2.455225 2.420246 25 C 4.154598 3.755567 2.486373 3.722108 1.399243 26 C 3.866639 6.242940 5.753667 10.278323 6.758715 27 C 4.884785 7.246044 6.565726 10.526843 7.380034 28 C 6.140778 8.539154 7.919682 11.864961 8.761943 29 C 6.585649 8.989622 8.556582 12.904586 9.549830 30 C 5.872365 8.207766 7.956101 12.711686 9.085129 31 C 4.525017 6.841379 6.597618 11.465417 7.750612 32 H 6.779999 7.966864 7.062473 8.828785 7.132683 33 H 5.700991 7.616101 7.188841 11.216970 8.037676 34 H 2.481474 4.224686 3.204928 7.087582 3.796201 35 H 2.119680 4.264081 4.328116 9.794116 5.699110 36 H 3.490837 1.079674 2.207518 6.609678 2.938115 37 H 4.822424 2.754806 2.728489 4.585922 2.160050 38 H 6.860750 5.079424 4.649798 2.673076 3.404078 39 H 6.179343 5.874714 4.633345 2.675291 3.403525 40 H 3.775074 4.020379 2.684437 4.596278 2.149502 41 H 4.907962 7.152625 6.297680 9.772803 6.925310 42 H 7.651336 10.057703 9.634829 13.924522 10.622259 43 H 6.514104 8.762517 8.651963 13.599457 9.855859 44 H 3.363629 5.099511 4.956011 9.799465 6.064739 45 H 2.570042 3.919299 3.501413 8.039239 4.420371 46 H 2.772230 4.812531 4.207015 8.592397 5.106208 47 H 2.698698 4.503838 4.416067 9.461406 5.608335 48 H 3.440157 5.718012 5.414213 10.252400 6.540140 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407959 1.399222 0.000000 24 C 2.787038 2.424273 1.398646 0.000000 25 C 2.412895 2.787969 2.408519 1.386191 0.000000 26 C 8.012321 9.052140 9.014307 7.922923 6.718115 27 C 8.692139 9.598374 9.362276 8.158994 7.080241 28 C 10.075369 10.982262 10.724386 9.501485 8.446403 29 C 10.825146 11.831693 11.701227 10.534182 9.397791 30 C 10.295011 11.401539 11.433196 10.360111 9.134938 31 C 8.937170 10.067617 10.158344 9.135135 7.878165 32 H 7.880121 8.311782 8.044764 7.305050 6.819176 33 H 9.037118 9.991871 10.049941 9.160469 8.115437 34 H 5.110738 5.994689 5.835175 4.726563 3.549367 35 H 6.792848 8.061727 8.388435 7.536650 6.163745 36 H 2.942334 4.260803 5.270699 5.277385 4.277883 37 H 1.084641 2.134103 3.386310 3.871408 3.400322 38 H 2.147903 1.083961 2.155577 3.405551 3.871893 39 H 3.871036 3.405684 2.155059 1.084010 2.148113 40 H 3.393801 3.871538 3.392016 2.143660 1.083586 41 H 8.256298 9.047656 8.679512 7.423647 6.446590 42 H 11.903499 12.899094 12.741051 11.554599 10.439817 43 H 11.018197 12.176880 12.292357 11.266020 10.008221 44 H 7.000159 8.154198 8.478699 7.726745 6.501437 45 H 5.336871 6.428471 6.730355 6.030511 4.854739 46 H 6.465633 7.451458 7.321054 6.159161 4.928346 47 H 6.815420 7.970570 8.111171 7.135698 5.820627 48 H 7.845778 8.947529 8.940222 7.825711 6.543646 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381922 1.390372 0.000000 31 C 1.394708 2.379140 2.721585 2.393541 1.384112 32 H 5.589007 5.528980 6.322478 7.096327 7.144224 33 H 3.023815 3.480615 3.855716 3.864095 3.446860 34 H 3.197691 3.607128 4.991964 5.875990 5.636102 35 H 2.754829 4.036855 4.995671 5.051048 4.095088 36 H 7.296104 8.320882 9.608739 10.028326 9.201684 37 H 8.305310 9.125400 10.493550 11.128377 10.474046 38 H 10.022490 10.613268 11.997755 12.816788 12.340955 39 H 8.154233 8.206734 9.497223 10.623153 10.590181 40 H 5.914907 6.162772 7.507608 8.508303 8.336445 41 H 2.145053 1.081632 2.146789 3.402989 3.867633 42 H 3.906949 3.403545 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742112 3.978619 4.912097 4.969485 4.043574 45 H 3.460849 4.470145 5.690299 6.118082 5.425899 46 H 3.332961 3.680905 4.777374 5.484306 5.256243 47 H 4.013250 4.746127 5.673331 5.998706 5.435540 48 H 2.670731 3.206791 3.962173 4.280345 3.887617 31 32 33 34 35 31 C 0.000000 32 H 6.439426 0.000000 33 H 2.994100 4.160184 0.000000 34 H 4.436750 4.953730 4.880471 0.000000 35 H 2.819297 7.125992 4.743101 3.509947 0.000000 36 H 7.838013 8.775737 8.548818 5.263605 5.209427 37 H 9.094858 8.332680 9.212021 5.639297 6.803570 38 H 10.992843 9.053270 10.825923 7.014368 8.929196 39 H 9.440663 7.360846 9.436432 5.011183 8.075681 40 H 7.137032 6.476214 7.538011 2.776209 5.624052 41 H 3.366584 5.174919 4.046678 3.163911 4.519909 42 H 3.386850 7.860445 4.626262 6.928842 6.059042 43 H 2.134960 7.939653 3.984878 6.557968 4.567217 44 H 2.809856 5.157837 2.720558 3.624612 2.575061 45 H 4.109246 4.588648 3.807002 2.528598 3.066284 46 H 4.263246 7.366488 6.151094 2.671108 3.060888 47 H 4.439926 8.572572 6.761871 3.919031 2.516865 48 H 3.085713 7.837856 5.633275 3.762654 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338265 0.000000 38 H 4.727927 2.459890 0.000000 39 H 6.287896 4.955360 4.299525 0.000000 40 H 4.742982 4.295670 4.955471 2.474565 0.000000 41 H 8.228335 8.801314 10.084825 7.368842 5.484616 42 H 11.092427 12.211517 13.888533 11.603238 9.530779 43 H 9.706875 11.113064 13.084253 11.548865 9.251646 44 H 5.990046 6.998986 8.950066 8.253366 6.082943 45 H 4.825390 5.436167 7.239978 6.608363 4.563937 46 H 5.823898 6.904160 8.479712 6.379564 4.038270 47 H 5.396289 7.008750 8.906555 7.545454 5.146872 48 H 6.716034 8.127203 9.939005 8.087344 5.699867 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521032 0.000000 44 H 4.460317 5.965942 4.524021 0.000000 45 H 4.538978 7.172954 6.080325 1.773376 0.000000 46 H 3.519526 6.445617 6.091313 4.761703 4.401846 47 H 4.914031 6.919825 6.017092 4.919080 4.847784 48 H 3.562788 5.182928 4.587396 4.429217 4.751758 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773576 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729503 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5819462853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5394955409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000003 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3648 3470. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3648 3470. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000358 0.000000342 0.000000241 2 9 0.000000524 0.000000733 0.000000762 3 9 -0.000000694 0.000000823 0.000000079 4 8 -0.000000706 -0.000000817 0.000000986 5 7 0.000001359 -0.000000162 0.000000081 6 7 -0.000000147 0.000000227 0.000000271 7 7 0.000000718 -0.000000028 0.000001045 8 7 0.000000259 -0.000000598 0.000000538 9 7 -0.000000671 -0.000001778 -0.000001643 10 6 0.000000802 -0.000001047 0.000000252 11 6 0.000000598 0.000000368 0.000000611 12 6 0.000000128 0.000000229 0.000001685 13 6 0.000000903 0.000000252 -0.000000171 14 6 -0.000000366 0.000000004 0.000000320 15 6 -0.000000198 0.000001237 -0.000000555 16 6 0.000000217 0.000001299 0.000000425 17 6 0.000000256 -0.000000280 0.000000232 18 6 -0.000000050 -0.000000131 -0.000001018 19 6 0.000001464 -0.000002809 0.000000323 20 6 0.000000023 -0.000000559 -0.000000478 21 6 -0.000000423 -0.000000588 -0.000001076 22 6 -0.000001065 -0.000000837 -0.000000162 23 6 -0.000000231 -0.000001369 -0.000000683 24 6 -0.000000039 -0.000000938 -0.000002255 25 6 -0.000000730 -0.000000457 -0.000000968 26 6 -0.000000480 0.000001027 -0.000000132 27 6 -0.000000403 0.000000513 -0.000000156 28 6 0.000000482 0.000000834 0.000000239 29 6 -0.000000236 0.000001252 0.000000474 30 6 0.000000264 0.000001311 0.000000721 31 6 -0.000000126 0.000000558 0.000000614 32 1 0.000000527 -0.000000739 0.000000288 33 1 0.000000339 0.000000290 0.000000621 34 1 -0.000000295 0.000000274 -0.000000673 35 1 -0.000000068 0.000000780 0.000000046 36 1 -0.000000003 -0.000000467 -0.000000201 37 1 0.000000261 -0.000000982 -0.000000270 38 1 0.000000126 -0.000001554 -0.000000257 39 1 -0.000000123 -0.000001375 -0.000001169 40 1 -0.000000314 -0.000000656 -0.000000368 41 1 -0.000000475 0.000000561 -0.000000065 42 1 -0.000000080 0.000001487 0.000000524 43 1 0.000000041 0.000001584 0.000000783 44 1 0.000000315 0.000000077 0.000000629 45 1 0.000000031 -0.000000061 0.000000418 46 1 -0.000000480 0.000000493 -0.000000441 47 1 -0.000000497 0.000000856 -0.000000262 48 1 -0.000000379 0.000000822 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002809 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001690 RMS 0.000000296 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 22 23 24 25 26 27 28 29 30 21 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= 1.24D-10 DEPred=-2.51D-11 R=-4.95D+00 Trust test=-4.95D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00012 0.00273 0.00477 0.00596 0.00634 Eigenvalues --- 0.00712 0.00875 0.01114 0.01323 0.01639 Eigenvalues --- 0.01789 0.01829 0.01928 0.01968 0.02015 Eigenvalues --- 0.02053 0.02078 0.02152 0.02171 0.02196 Eigenvalues --- 0.02199 0.02207 0.02231 0.02248 0.02266 Eigenvalues --- 0.02298 0.02344 0.02403 0.02603 0.02705 Eigenvalues --- 0.02966 0.03231 0.03491 0.03998 0.04570 Eigenvalues --- 0.04991 0.05129 0.05229 0.05601 0.05662 Eigenvalues --- 0.05753 0.05930 0.06445 0.07242 0.07334 Eigenvalues --- 0.07704 0.08273 0.08742 0.09455 0.11644 Eigenvalues --- 0.12994 0.13638 0.14334 0.14688 0.15182 Eigenvalues --- 0.15450 0.15629 0.15778 0.15939 0.15976 Eigenvalues --- 0.15992 0.16002 0.16055 0.16657 0.17636 Eigenvalues --- 0.18404 0.18878 0.19526 0.20272 0.21062 Eigenvalues --- 0.21936 0.22211 0.22471 0.22598 0.23315 Eigenvalues --- 0.23531 0.23916 0.24043 0.24484 0.24742 Eigenvalues --- 0.24902 0.25744 0.26331 0.26693 0.27437 Eigenvalues --- 0.28363 0.29312 0.29888 0.30331 0.30773 Eigenvalues --- 0.32511 0.33514 0.33857 0.34294 0.34492 Eigenvalues --- 0.34621 0.34723 0.34781 0.35259 0.35437 Eigenvalues --- 0.35469 0.35536 0.35559 0.35659 0.35664 Eigenvalues --- 0.35852 0.36056 0.36200 0.36612 0.37987 Eigenvalues --- 0.38537 0.39049 0.39908 0.41500 0.42553 Eigenvalues --- 0.43044 0.43662 0.44265 0.45381 0.45827 Eigenvalues --- 0.46020 0.47269 0.47440 0.48035 0.48901 Eigenvalues --- 0.49115 0.50232 0.50800 0.51289 0.51749 Eigenvalues --- 0.52395 0.54241 0.54534 0.54662 0.59394 Eigenvalues --- 0.64309 0.66579 1.26525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-4.42265641D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08015 0.27111 0.11655 0.03882 0.49336 Iteration 1 RMS(Cart)= 0.00015917 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 3.27889 0.00000 0.00000 0.00001 0.00001 3.27891 R2 3.24821 0.00000 0.00000 0.00002 0.00002 3.24823 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 -0.00001 -0.00001 2.53650 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 -0.00002 -0.00002 1.83771 R7 2.55477 0.00000 0.00000 0.00001 0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00001 0.00001 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00001 0.00001 2.49398 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56900 R12 2.49326 0.00000 0.00000 -0.00001 -0.00001 2.49326 R13 2.46042 0.00000 0.00000 -0.00001 -0.00001 2.46041 R14 2.60680 0.00000 0.00000 -0.00003 -0.00003 2.60677 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04204 0.00000 0.00000 0.00001 0.00001 2.04205 R18 2.93601 0.00000 0.00000 -0.00002 -0.00001 2.93600 R19 2.06136 0.00000 0.00000 0.00001 0.00001 2.06136 R20 2.06084 0.00000 0.00000 -0.00001 -0.00001 2.06084 R21 2.95600 0.00000 0.00000 0.00002 0.00002 2.95602 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 -0.00001 -0.00001 2.90149 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00001 0.00001 2.06458 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06322 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00001 0.00001 2.58124 R30 2.04029 0.00000 0.00000 0.00001 0.00001 2.04030 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71373 0.00000 0.00000 0.00001 0.00002 2.71375 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 -0.00001 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00001 0.00001 2.64416 R38 2.04839 0.00000 0.00000 0.00001 0.00001 2.04840 R39 2.64306 0.00000 0.00000 0.00001 0.00001 2.64307 R40 2.61952 0.00000 0.00000 -0.00001 -0.00001 2.61951 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 -0.00001 -0.00001 2.04767 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00001 0.00001 2.61773 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 -0.00001 -0.00001 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 -0.00002 -0.00002 1.56239 A2 1.86624 0.00000 0.00000 0.00003 0.00003 1.86627 A3 1.91282 0.00000 0.00000 -0.00001 -0.00001 1.91281 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00001 0.00001 2.26042 A6 1.78667 0.00000 0.00000 0.00001 0.00001 1.78668 A7 1.78515 0.00000 0.00000 0.00001 0.00001 1.78516 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 -0.00001 -0.00001 2.01089 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00001 0.00001 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 -0.00003 -0.00003 2.14407 A14 2.20988 0.00000 0.00000 0.00002 0.00003 2.20991 A15 1.95482 0.00000 0.00000 -0.00005 -0.00005 1.95477 A16 1.90521 0.00000 0.00000 -0.00002 -0.00002 1.90519 A17 1.85636 0.00000 0.00000 0.00002 0.00003 1.85638 A18 1.92898 0.00000 0.00000 -0.00003 -0.00004 1.92894 A19 1.91795 0.00000 0.00000 0.00007 0.00007 1.91803 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91615 0.00000 0.00000 0.00004 0.00004 1.91619 A22 1.92927 0.00000 0.00000 -0.00001 -0.00002 1.92925 A23 1.86725 0.00000 0.00000 0.00000 0.00001 1.86726 A24 1.91640 0.00000 0.00000 -0.00001 -0.00001 1.91639 A25 1.90705 0.00000 0.00000 -0.00001 -0.00002 1.90703 A26 1.92707 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 -0.00001 1.94247 A28 1.92716 0.00000 0.00000 0.00001 0.00001 1.92716 A29 1.88483 0.00000 0.00000 0.00002 0.00002 1.88484 A30 1.91544 0.00000 0.00000 -0.00004 -0.00004 1.91540 A31 1.90344 0.00000 0.00000 0.00001 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00001 0.00002 1.88935 A33 1.92059 0.00000 0.00000 -0.00001 -0.00001 1.92059 A34 1.92757 0.00000 0.00000 -0.00001 -0.00001 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89977 A37 1.89525 0.00000 0.00000 0.00001 0.00000 1.89526 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00001 0.00001 1.98443 A40 2.14244 0.00000 0.00000 -0.00002 -0.00002 2.14242 A41 2.15626 0.00000 0.00000 0.00002 0.00001 2.15627 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11166 A44 2.24516 0.00000 0.00000 -0.00001 -0.00001 2.24515 A45 1.99300 0.00000 0.00000 0.00000 0.00001 1.99301 A46 2.08165 0.00000 0.00000 0.00001 0.00001 2.08166 A47 2.20847 0.00000 0.00000 -0.00002 -0.00002 2.20846 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00001 0.00001 2.09898 A53 2.07730 0.00000 0.00000 -0.00001 -0.00001 2.07730 A54 2.08902 0.00000 0.00000 -0.00001 -0.00001 2.08901 A55 2.10086 0.00000 0.00000 0.00001 0.00001 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09226 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00001 0.00001 2.09619 A60 2.08977 0.00000 0.00000 -0.00001 -0.00001 2.08976 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00001 0.00001 2.10023 A63 2.10591 0.00000 0.00000 0.00001 0.00001 2.10592 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 -0.00001 -0.00001 2.09344 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00001 0.00001 2.14014 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00001 0.00001 2.07083 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 -0.00001 -0.00001 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 -0.00001 -0.00001 2.11963 A80 2.08239 0.00000 0.00000 0.00001 0.00001 2.08240 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05101 0.00000 0.00000 -0.00001 0.00000 2.05101 A83 2.14739 0.00000 0.00000 0.00001 0.00001 2.14739 A84 3.14025 0.00000 0.00000 -0.00001 -0.00001 3.14023 A85 3.14358 0.00000 0.00000 -0.00004 -0.00004 3.14354 D1 -0.00050 0.00000 0.00000 0.00002 0.00002 -0.00048 D2 3.12894 0.00000 -0.00001 0.00009 0.00008 3.12902 D3 0.00835 0.00000 0.00000 -0.00004 -0.00004 0.00831 D4 -3.11073 0.00000 0.00000 0.00001 0.00001 -3.11071 D5 1.21920 0.00000 0.00000 -0.00018 -0.00018 1.21902 D6 -0.89758 0.00000 0.00000 -0.00018 -0.00018 -0.89776 D7 -2.99647 0.00000 0.00000 -0.00017 -0.00017 -2.99665 D8 0.00641 0.00000 0.00000 -0.00001 -0.00002 0.00640 D9 3.08282 0.00000 0.00000 -0.00002 -0.00001 3.08280 D10 -0.00809 0.00000 0.00000 0.00003 0.00003 -0.00806 D11 3.13788 0.00000 0.00000 -0.00005 -0.00005 3.13782 D12 -3.07706 0.00000 0.00000 0.00003 0.00002 -3.07703 D13 0.06890 0.00000 -0.00001 -0.00005 -0.00006 0.06885 D14 -1.60381 0.00000 -0.00001 0.00007 0.00006 -1.60376 D15 2.53732 0.00000 -0.00001 0.00015 0.00015 2.53747 D16 0.49182 0.00000 -0.00001 0.00014 0.00014 0.49196 D17 1.45815 0.00000 0.00000 0.00006 0.00006 1.45821 D18 -0.68390 0.00000 0.00000 0.00015 0.00015 -0.68375 D19 -2.72940 0.00000 0.00000 0.00014 0.00014 -2.72927 D20 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D21 3.13185 0.00000 0.00000 -0.00001 -0.00001 3.13184 D22 -0.00170 0.00000 0.00000 0.00002 0.00001 -0.00168 D23 -3.13635 0.00000 0.00000 0.00003 0.00003 -3.13632 D24 0.00578 0.00000 0.00000 -0.00002 -0.00002 0.00576 D25 -3.14038 0.00000 0.00000 0.00006 0.00006 -3.14032 D26 -0.00751 0.00000 0.00000 0.00001 0.00001 -0.00751 D27 -3.13685 0.00000 0.00001 -0.00006 -0.00005 -3.13690 D28 0.01436 0.00000 0.00000 -0.00004 -0.00004 0.01432 D29 -3.13852 0.00000 0.00000 -0.00005 -0.00005 -3.13856 D30 0.92965 0.00000 0.00002 0.00010 0.00013 0.92978 D31 3.05414 0.00000 0.00002 0.00011 0.00012 3.05427 D32 -1.11310 0.00000 0.00002 0.00009 0.00010 -1.11300 D33 3.05816 0.00000 0.00002 0.00003 0.00005 3.05820 D34 -1.10054 0.00000 0.00001 0.00003 0.00004 -1.10049 D35 1.01540 0.00000 0.00001 0.00001 0.00002 1.01543 D36 -1.12964 0.00000 0.00002 0.00006 0.00007 -1.12956 D37 0.99485 0.00000 0.00001 0.00006 0.00007 0.99492 D38 3.11079 0.00000 0.00001 0.00004 0.00005 3.11084 D39 -1.03089 0.00000 0.00000 0.00001 0.00002 -1.03087 D40 1.10091 0.00000 0.00000 -0.00003 -0.00003 1.10088 D41 -3.11962 0.00000 0.00001 0.00000 0.00000 -3.11962 D42 3.13567 0.00000 0.00000 -0.00002 -0.00001 3.13565 D43 -1.01572 0.00000 0.00000 -0.00006 -0.00006 -1.01578 D44 1.04693 0.00000 0.00001 -0.00003 -0.00003 1.04690 D45 1.03180 0.00000 0.00000 0.00001 0.00001 1.03182 D46 -3.11958 0.00000 0.00000 -0.00004 -0.00003 -3.11961 D47 -1.05693 0.00000 0.00001 -0.00001 0.00000 -1.05693 D48 -0.03448 0.00000 0.00000 0.00009 0.00009 -0.03439 D49 -3.14059 0.00000 0.00000 -0.00003 -0.00003 -3.14063 D50 2.03895 0.00000 0.00000 0.00013 0.00013 2.03908 D51 -1.06716 0.00000 0.00000 0.00000 0.00001 -1.06715 D52 -2.13478 0.00000 0.00000 0.00011 0.00010 -2.13468 D53 1.04230 0.00000 0.00000 -0.00002 -0.00002 1.04228 D54 1.00279 0.00000 0.00000 0.00013 0.00013 1.00292 D55 3.10062 0.00000 0.00000 0.00013 0.00013 3.10075 D56 -1.08979 0.00000 0.00000 0.00013 0.00013 -1.08966 D57 -1.13578 0.00000 0.00000 0.00015 0.00015 -1.13562 D58 0.96205 0.00000 0.00000 0.00014 0.00015 0.96220 D59 3.05483 0.00000 0.00000 0.00014 0.00015 3.05497 D60 3.08044 0.00000 0.00000 0.00015 0.00015 3.08059 D61 -1.10491 0.00000 0.00000 0.00015 0.00015 -1.10477 D62 0.98786 0.00000 0.00000 0.00015 0.00015 0.98801 D63 2.36428 0.00000 0.00001 0.00000 0.00001 2.36429 D64 -0.79066 0.00000 0.00000 0.00007 0.00007 -0.79059 D65 -1.77127 0.00000 0.00000 -0.00003 -0.00002 -1.77130 D66 1.35697 0.00000 -0.00001 0.00005 0.00004 1.35702 D67 0.30440 0.00000 0.00001 -0.00003 -0.00003 0.30437 D68 -2.85054 0.00000 -0.00001 0.00004 0.00004 -2.85050 D69 -0.01444 0.00000 0.00000 0.00005 0.00005 -0.01439 D70 3.13940 0.00000 0.00000 0.00006 0.00006 3.13946 D71 3.10244 0.00000 -0.00001 0.00000 -0.00001 3.10243 D72 -0.02690 0.00000 -0.00001 0.00001 0.00000 -0.02690 D73 2.83036 0.00000 -0.00001 -0.00002 -0.00002 2.83033 D74 -0.31029 0.00000 -0.00001 -0.00008 -0.00009 -0.31038 D75 -0.32405 0.00000 -0.00001 -0.00003 -0.00003 -0.32408 D76 2.81849 0.00000 -0.00001 -0.00009 -0.00010 2.81839 D77 3.12989 0.00000 0.00000 -0.00007 -0.00007 3.12982 D78 -0.03199 0.00000 0.00000 -0.00004 -0.00004 -0.03203 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10866 0.00000 0.00000 0.00003 0.00003 3.10869 D81 -3.13349 0.00000 0.00000 0.00009 0.00009 -3.13340 D82 0.00278 0.00000 0.00000 0.00006 0.00006 0.00284 D83 0.00903 0.00000 0.00000 0.00002 0.00002 0.00905 D84 -3.13788 0.00000 0.00000 -0.00001 -0.00001 -3.13789 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13877 0.00000 0.00000 0.00003 0.00003 3.13880 D87 -3.11428 0.00000 0.00000 -0.00004 -0.00004 -3.11432 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00000 0.00002 0.00002 3.13986 D90 0.00181 0.00000 0.00000 0.00001 0.00001 0.00182 D91 0.00830 0.00000 0.00000 -0.00003 -0.00002 0.00828 D92 -3.12974 0.00000 0.00000 -0.00003 -0.00003 -3.12976 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00015 D98 -3.13637 0.00000 0.00000 0.00001 0.00001 -3.13636 D99 3.13911 0.00000 0.00000 -0.00002 -0.00002 3.13909 D100 0.00286 0.00000 0.00000 0.00001 0.00001 0.00287 D101 -3.10716 0.00000 0.00001 -0.00015 -0.00014 -3.10731 D102 0.02515 0.00000 0.00000 -0.00008 -0.00008 0.02507 D103 0.00084 0.00000 0.00000 -0.00003 -0.00003 0.00082 D104 3.13316 0.00000 0.00000 0.00003 0.00003 3.13320 D105 -0.02554 0.00000 0.00000 0.00009 0.00008 -0.02545 D106 3.10530 0.00000 -0.00001 0.00015 0.00014 3.10544 D107 -3.13267 0.00000 0.00000 -0.00003 -0.00003 -3.13270 D108 -0.00184 0.00000 -0.00001 0.00003 0.00003 -0.00181 D109 3.14048 0.00000 0.00000 -0.00002 -0.00002 3.14046 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00001 -0.00009 -0.00008 0.00816 D112 -3.13151 0.00000 0.00001 -0.00007 -0.00006 -3.13157 D113 -3.14110 0.00000 -0.00001 0.00005 0.00005 -3.14105 D114 -0.00087 0.00000 -0.00001 0.00005 0.00005 -0.00082 D115 -0.00136 0.00000 0.00000 0.00003 0.00003 -0.00133 D116 3.13888 0.00000 0.00000 0.00003 0.00003 3.13891 D117 0.00039 0.00000 0.00000 -0.00003 -0.00003 0.00035 D118 3.14130 0.00000 0.00000 -0.00002 -0.00002 3.14128 D119 -3.13983 0.00000 0.00000 -0.00003 -0.00003 -3.13986 D120 0.00108 0.00000 0.00000 -0.00002 -0.00002 0.00106 D121 3.13226 0.00000 0.00000 0.00006 0.00006 3.13232 D122 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00005 0.00005 -0.00862 D124 -3.13970 0.00000 0.00000 -0.00001 -0.00001 -3.13971 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000700 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-1.213317D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989243 7.925484 6.668314 2 9 0 -2.028148 10.802417 2.837190 3 9 0 2.391061 9.503334 -0.018407 4 8 0 1.075401 8.397930 4.447010 5 7 0 1.119821 11.156237 5.091789 6 7 0 2.129536 10.893572 5.951553 7 7 0 2.733633 12.507608 4.485759 8 7 0 -0.506156 7.357898 6.483835 9 7 0 3.780872 4.284135 11.992096 10 6 0 3.068699 11.728462 5.548200 11 6 0 1.501571 12.113443 4.226125 12 6 0 -0.106935 10.393202 5.136840 13 6 0 -0.065817 9.168228 4.182052 14 6 0 -1.361259 8.310601 4.364298 15 6 0 -1.360142 7.093054 3.428861 16 6 0 -1.492413 7.854005 5.793645 17 6 0 -2.205923 7.239954 8.036169 18 6 0 -0.887053 7.011727 7.763659 19 6 0 2.993828 4.749007 11.278855 20 6 0 0.112668 6.436733 8.682862 21 6 0 -0.104815 6.412673 10.065359 22 6 0 0.834249 5.857751 10.919779 23 6 0 2.016859 5.323209 10.396771 24 6 0 2.249834 5.351460 9.017949 25 6 0 1.301814 5.905207 8.171703 26 6 0 0.050753 9.656795 2.740853 27 6 0 1.176521 9.341475 1.982474 28 6 0 1.295291 9.821928 0.688307 29 6 0 0.326930 10.619025 0.100251 30 6 0 -0.801747 10.940500 0.845819 31 6 0 -0.918415 10.458335 2.137973 32 1 0 4.028430 11.781989 6.041778 33 1 0 0.857608 12.485256 3.442050 34 1 0 0.939097 7.978695 5.313825 35 1 0 -2.220407 8.942277 4.126671 36 1 0 -2.753836 7.027077 8.941807 37 1 0 -1.006010 6.846902 10.484571 38 1 0 0.661402 5.844335 11.989790 39 1 0 3.168239 4.939067 8.616026 40 1 0 1.476620 5.924495 7.102488 41 1 0 1.956762 8.728788 2.413476 42 1 0 0.456031 10.978036 -0.913509 43 1 0 -1.591107 11.560374 0.437663 44 1 0 -0.943988 11.045957 4.885532 45 1 0 -0.221642 10.056510 6.167749 46 1 0 -0.473627 6.482269 3.610758 47 1 0 -2.250247 6.482081 3.596701 48 1 0 -1.353964 7.413509 2.384638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886507 0.000000 3 F 8.726369 5.419545 0.000000 4 O 4.656042 4.243241 4.784646 0.000000 5 N 5.459634 3.888202 5.519261 2.833014 0.000000 6 N 5.960300 5.195566 6.135273 3.098882 1.351928 7 N 7.649229 5.319776 5.424991 4.431781 2.190402 8 N 2.553802 5.242060 7.434777 2.780583 4.359928 9 N 9.350750 12.650890 13.169047 9.009506 10.095604 10 C 7.239886 5.846793 6.033034 4.034637 2.081797 11 C 6.608380 4.013334 5.061612 3.746391 1.345864 12 C 4.091790 3.024385 5.797277 2.419689 1.445401 13 C 4.033897 2.886169 4.877747 1.402120 2.487074 14 C 2.847303 2.997657 5.891572 2.439627 3.844820 15 C 3.720345 3.815190 5.636012 2.944690 5.042321 16 C 1.735124 4.209605 7.182034 2.950076 4.268619 17 C 1.718887 6.304929 9.546275 4.999006 5.921758 18 C 2.540460 6.319931 8.804243 4.095478 5.323852 19 C 8.194158 11.538012 12.271719 7.979292 9.101884 20 C 3.987059 7.603563 9.503011 4.766088 6.015304 21 C 4.706213 8.672687 10.838078 6.074537 6.981228 22 C 6.080261 9.898045 11.634340 6.957543 7.881687 23 C 6.762713 10.175022 11.228954 6.763128 7.935473 24 C 6.292401 9.285249 9.945539 5.617273 7.098387 25 C 4.975426 7.970467 9.011708 4.487568 6.090346 26 C 5.259654 2.375618 3.621341 2.354914 2.986325 27 C 6.427729 3.624195 2.346239 2.640917 3.600612 28 C 7.596987 4.077292 1.342259 4.025416 4.604543 29 C 7.835280 3.615364 2.349359 4.938399 5.082590 30 C 6.912083 2.342794 3.606433 4.791338 4.665536 31 C 5.588170 1.356026 4.063820 3.681334 3.656023 32 H 8.031992 6.921783 6.678255 4.766080 3.123147 33 H 6.782223 3.394907 4.818517 4.214690 2.134639 34 H 4.155638 4.786614 5.732837 0.972473 3.190413 35 H 2.843400 2.271529 6.225922 3.355783 4.121916 36 H 2.455876 7.214303 10.624842 6.061806 6.846739 37 H 4.434002 8.670254 11.353822 6.571918 7.222993 38 H 6.780597 10.751109 12.671890 7.974069 8.718307 39 H 7.115255 9.735310 9.797447 5.807271 7.434344 40 H 4.912880 7.366837 8.021935 3.651085 5.616168 41 H 6.573576 4.512093 2.588937 2.240876 3.710302 42 H 8.869724 4.502191 2.592353 5.981282 6.044499 43 H 7.347667 2.554062 4.505228 5.760745 5.401235 44 H 4.135061 2.330326 6.127876 3.358911 2.077020 45 H 3.528661 3.861666 6.738008 2.719218 2.041228 46 H 4.214242 4.656030 5.523053 2.601647 5.155434 47 H 3.473374 4.392207 6.613526 3.931086 5.953182 48 H 4.613690 3.484827 4.916015 3.335308 5.239874 6 7 8 9 10 6 N 0.000000 7 N 2.262432 0.000000 8 N 4.441980 6.403753 0.000000 9 N 9.104928 11.183350 7.626766 0.000000 10 C 1.319759 1.359455 5.723358 9.871625 0.000000 11 C 2.204433 1.319375 5.634130 11.260709 2.086140 12 C 2.432268 3.600478 3.344674 9.971473 3.469408 13 C 3.305679 4.368136 2.961316 9.982392 4.271574 14 C 4.623500 5.864960 2.476142 10.041774 5.719084 15 C 5.743323 6.869746 3.183127 10.375406 6.752276 16 C 4.731006 6.420751 1.301993 8.886636 5.989608 17 C 6.040757 8.046912 2.304964 7.760665 7.359234 18 C 5.239490 7.352462 1.379444 6.863596 6.542463 19 C 8.178192 10.315510 6.484475 1.159421 9.030991 20 C 5.602787 7.832028 2.463171 5.388917 6.823974 21 C 6.480292 8.737102 3.725835 4.831309 7.663781 22 C 7.191699 9.445892 4.870804 3.508377 8.265100 23 C 7.127524 9.331099 5.081007 2.595472 8.101992 24 C 6.335003 8.484413 4.247706 3.511240 7.305878 25 C 5.522497 7.695972 2.868443 4.834150 6.626836 26 C 4.019894 4.285986 4.427752 11.329817 4.613134 27 C 4.367015 4.326133 5.198868 11.513117 4.689610 28 C 5.435636 4.868505 6.550175 12.830468 5.513474 29 C 6.128825 5.347115 7.216586 13.909584 6.199056 30 C 5.887541 5.310734 6.686526 13.767609 6.141141 31 C 4.901308 4.800945 5.354361 12.542240 5.398143 32 H 2.098386 2.150399 6.350627 9.575248 1.080540 33 H 3.232470 2.146927 6.115726 12.202751 3.146033 34 H 3.212530 4.941366 1.960375 8.144001 4.318667 35 H 5.104874 6.114166 3.317398 10.935197 6.144771 36 H 6.909322 8.944546 3.347109 7.715594 8.217147 37 H 6.837795 9.056173 4.064095 5.635126 8.049885 38 H 8.006904 10.247137 5.828345 3.487882 9.050531 39 H 6.605638 8.633122 4.888575 3.493151 7.450997 40 H 5.142244 7.194771 2.523643 5.648772 6.215832 41 H 4.151401 4.379197 4.951073 10.715982 4.478944 42 H 7.066599 6.056331 8.291676 14.913668 7.010196 43 H 6.685116 5.998975 7.442722 14.673333 6.918065 44 H 3.256712 3.977579 4.043272 10.888057 4.123906 45 H 2.505084 4.191732 2.731916 9.124880 3.742407 46 H 5.631640 6.881631 3.003723 9.652947 6.619992 47 H 6.647486 7.869971 3.484888 10.568255 7.721661 48 H 6.080171 6.860976 4.186321 11.334141 6.941677 11 12 13 14 15 11 C 0.000000 12 C 2.525058 0.000000 13 C 3.336606 1.553664 0.000000 14 C 4.761984 2.550956 1.564259 0.000000 15 C 5.833467 3.921568 2.559086 1.535404 0.000000 16 C 5.437267 2.966221 2.521822 1.506225 2.487719 17 C 7.211993 4.770203 4.811706 3.916935 4.686600 18 C 6.651855 4.352372 4.260614 3.669823 4.361296 19 C 10.305471 8.899215 8.902559 8.914193 9.277609 20 C 7.349598 5.317533 5.267847 4.932934 5.495859 21 C 8.317205 6.335213 6.496761 6.138638 6.788363 22 C 9.186077 7.409355 7.560843 7.335603 7.902860 23 C 9.189649 7.608036 7.598976 7.531727 7.942812 24 C 8.321411 6.785023 6.581478 6.591887 6.877717 25 C 7.358646 5.597952 5.332451 5.232037 5.567005 26 C 3.216524 2.511556 1.526218 2.538028 3.006118 27 C 3.580982 3.564184 2.532106 3.629891 3.685388 28 C 4.220160 4.699153 3.806074 4.780615 4.691345 29 C 4.542676 5.060282 4.349731 5.134286 5.134036 30 C 4.255295 4.381227 3.848765 4.428218 4.667627 31 C 3.599458 3.107401 2.563115 3.124963 3.631340 32 H 3.129133 4.455209 5.201268 6.626705 7.605929 33 H 1.080605 2.859955 3.521788 4.816809 5.830474 34 H 4.312262 2.637300 1.925033 2.510657 3.102249 35 H 4.890736 2.755428 2.167112 1.092527 2.155602 36 H 8.137399 5.728409 5.870710 4.953816 5.686767 37 H 8.555265 6.479415 6.781907 6.302885 7.068879 38 H 10.014094 8.261081 8.516917 8.265697 8.884563 39 H 8.574420 7.251145 6.928567 7.068294 7.214747 40 H 6.824746 5.132326 4.629240 4.609202 4.786260 41 H 3.866366 3.800767 2.722462 3.871673 3.835164 42 H 5.366390 6.104562 5.432538 6.186517 6.103092 43 H 4.921685 5.064318 4.697799 5.102187 5.381222 44 H 2.748655 1.090826 2.189049 2.815665 4.233263 45 H 3.312150 1.090547 2.180898 2.756693 4.192822 46 H 5.999183 4.214118 2.776159 2.167605 1.091811 47 H 6.795921 4.718335 3.511375 2.173244 1.092587 48 H 5.799528 4.243614 2.822952 2.173449 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.432092 0.000000 18 C 2.226398 1.365931 0.000000 19 C 7.736595 6.614925 5.704186 0.000000 20 C 3.596182 2.537565 1.474786 4.229501 0.000000 21 C 4.717034 3.035895 2.503715 3.720476 1.399705 22 C 5.972909 4.412294 3.775664 2.453982 2.420681 23 C 6.317332 5.203675 4.268146 1.436053 2.793450 24 C 5.537443 4.938022 3.764278 2.455233 2.420243 25 C 4.154597 3.755547 2.486367 3.722110 1.399240 26 C 3.866646 6.242923 5.753646 10.278402 6.758706 27 C 4.884751 7.246002 6.565680 10.526921 7.380008 28 C 6.140724 8.539097 7.919625 11.865044 8.761910 29 C 6.585596 8.989564 8.556528 12.904675 9.549801 30 C 5.872346 8.207733 7.956069 12.711774 9.085115 31 C 4.525036 6.841372 6.597608 11.465504 7.750612 32 H 6.780143 7.967109 7.062737 8.829508 7.133042 33 H 5.700972 7.616058 7.188857 11.217330 8.037766 34 H 2.481535 4.224695 3.204924 7.087622 3.796189 35 H 2.119696 4.264070 4.328110 9.794156 5.699111 36 H 3.490834 1.079678 2.207521 6.609617 2.938095 37 H 4.822410 2.754805 2.728495 4.585930 2.160054 38 H 6.860751 5.079411 4.649807 2.673085 3.404088 39 H 6.179350 5.874685 4.633340 2.675295 3.403525 40 H 3.775080 4.020362 2.684430 4.596274 2.149496 41 H 4.907912 7.152570 6.297622 9.772876 6.925273 42 H 7.651268 10.057633 9.634766 13.924617 10.622225 43 H 6.514096 8.762495 8.651942 13.599551 9.855854 44 H 3.363629 5.099476 4.955993 9.799620 6.064750 45 H 2.570183 3.919356 3.501486 8.039417 4.420446 46 H 2.772107 4.812401 4.206879 8.592273 5.106081 47 H 2.698712 4.503911 4.416147 9.461467 5.608427 48 H 3.440135 5.718021 5.414176 10.252315 6.540086 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407959 1.399228 0.000000 24 C 2.787043 2.424287 1.398651 0.000000 25 C 2.412895 2.787973 2.408514 1.386186 0.000000 26 C 8.012298 9.052151 9.014356 7.922992 6.718162 27 C 8.692108 9.598381 9.362319 8.159052 7.080268 28 C 10.075338 10.982272 10.724430 9.501536 8.446417 29 C 10.825118 11.831707 11.701275 10.534237 9.397809 30 C 10.294991 11.401557 11.433248 10.360175 9.134972 31 C 8.937157 10.067638 10.158400 9.135209 7.878216 32 H 7.880512 8.312297 8.045385 7.305663 6.819647 33 H 9.037187 9.992037 10.050220 9.160785 8.115663 34 H 5.110700 5.994675 5.835196 4.726620 3.549420 35 H 6.792837 8.061733 8.388458 7.536685 6.163774 36 H 2.942308 4.260757 5.270637 5.277329 4.277844 37 H 1.084641 2.134100 3.386309 3.871414 3.400324 38 H 2.147913 1.083965 2.155585 3.405566 3.871902 39 H 3.871042 3.405696 2.155062 1.084011 2.148114 40 H 3.393797 3.871538 3.392005 2.143647 1.083581 41 H 8.256259 9.047657 8.679549 7.423699 6.446607 42 H 11.903471 12.899111 12.741102 11.554650 10.439828 43 H 11.018186 12.176905 12.292415 11.266088 10.008260 44 H 7.000153 8.154248 8.478810 7.726880 6.501527 45 H 5.336906 6.428552 6.730501 6.030698 4.854901 46 H 6.465504 7.451333 7.320923 6.159033 4.928226 47 H 6.815514 7.970657 8.111234 7.135752 5.820701 48 H 7.845733 8.947474 8.940138 7.825613 6.543565 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.406053 1.385572 0.000000 29 C 2.823993 2.428313 1.385243 0.000000 30 C 2.442500 2.786110 2.381928 1.390370 0.000000 31 C 1.394710 2.379140 2.721587 2.393536 1.384108 32 H 5.588781 5.528783 6.322305 7.096149 7.143997 33 H 3.023721 3.480722 3.855903 3.864202 3.446759 34 H 3.197711 3.607137 4.991973 5.876006 5.636124 35 H 2.754849 4.036837 4.995625 5.050986 4.095055 36 H 7.296093 8.320845 9.608688 10.028276 9.201660 37 H 8.305265 9.125349 10.493501 11.128331 10.474006 38 H 10.022504 10.613280 11.997774 12.816812 12.340980 39 H 8.154345 8.206836 9.497315 10.623247 10.590283 40 H 5.914983 6.162821 7.507635 8.508333 8.336496 41 H 2.145051 1.081631 2.146790 3.402993 3.867634 42 H 3.906953 3.403550 2.146336 1.083173 2.163018 43 H 3.409398 3.869071 3.378803 2.163064 1.083478 44 H 2.742067 3.978638 4.912160 4.969549 4.043591 45 H 3.460865 4.470196 5.690377 6.118160 5.425946 46 H 3.333065 3.680945 4.777354 5.484277 5.256269 47 H 4.013213 4.746009 5.673110 5.998442 5.435347 48 H 2.670664 3.206577 3.961890 4.280089 3.887489 31 32 33 34 35 31 C 0.000000 32 H 6.439179 0.000000 33 H 2.993875 4.160202 0.000000 34 H 4.436778 4.953679 4.880499 0.000000 35 H 2.819315 7.125977 4.742951 3.510027 0.000000 36 H 7.838014 8.776018 8.548776 5.263610 5.209422 37 H 9.094824 8.333012 9.212015 5.639239 6.803547 38 H 10.992867 9.053809 10.826088 7.014351 8.929205 39 H 9.440775 7.361540 9.436843 5.011282 8.075735 40 H 7.137108 6.476657 7.538274 2.776326 5.624100 41 H 3.366582 5.174787 4.046870 3.163907 4.519884 42 H 3.386846 7.860304 4.626432 6.928858 6.058964 43 H 2.134961 7.939421 3.984715 6.557996 4.567190 44 H 2.809811 5.157867 2.720472 3.624575 2.574992 45 H 4.109264 4.588709 3.806970 2.528599 3.066361 46 H 4.263335 7.366506 6.151138 2.671239 3.060889 47 H 4.439849 8.572585 6.761715 3.919219 2.516808 48 H 3.085694 7.837630 5.633097 3.762671 2.474376 36 37 38 39 40 36 H 0.000000 37 H 2.338264 0.000000 38 H 4.727888 2.459896 0.000000 39 H 6.287837 4.955366 4.299538 0.000000 40 H 4.742946 4.295669 4.955474 2.474559 0.000000 41 H 8.228285 8.801255 10.084831 7.368941 5.484654 42 H 11.092366 12.211472 13.888563 11.603329 9.530797 43 H 9.706863 11.113034 13.084286 11.548969 9.251701 44 H 5.990018 6.998939 8.950119 8.253551 6.083059 45 H 4.825440 5.436154 7.240051 6.608598 4.564140 46 H 5.823766 6.904035 8.479589 6.379449 4.038162 47 H 5.396367 7.008849 8.906647 7.545495 5.146939 48 H 6.716058 8.127178 9.938961 8.087235 5.699778 41 42 43 44 45 41 H 0.000000 42 H 4.287206 0.000000 43 H 4.950665 2.521022 0.000000 44 H 4.460346 5.966032 4.524038 0.000000 45 H 4.539036 7.173051 6.080372 1.773378 0.000000 46 H 3.519535 6.445554 6.091341 4.761674 4.401919 47 H 4.913923 6.919505 6.016897 4.918980 4.847893 48 H 3.562540 5.182635 4.587312 4.429134 4.751792 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327654 0.0729482 0.0654666 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5794367712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5369857466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000057 0.000023 -0.000052 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3665 3558. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2935 914. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714746 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 0.000008276 -0.000000449 0.000005552 2 9 0.000000169 0.000002006 0.000002319 3 9 0.000000533 -0.000001934 -0.000001030 4 8 0.000005258 0.000007921 -0.000007171 5 7 0.000010478 0.000007175 0.000008898 6 7 0.000001251 -0.000000140 0.000001291 7 7 0.000002736 0.000006872 -0.000000938 8 7 0.000004205 0.000000508 -0.000008961 9 7 -0.000002247 -0.000002428 -0.000003254 10 6 -0.000008959 -0.000005484 0.000000763 11 6 -0.000002532 -0.000008009 -0.000002116 12 6 0.000002819 0.000007782 -0.000008267 13 6 -0.000007918 -0.000004303 0.000007116 14 6 0.000000872 -0.000002210 -0.000002186 15 6 -0.000002716 0.000000042 -0.000003378 16 6 -0.000004997 0.000011940 -0.000000960 17 6 -0.000003845 -0.000003994 -0.000000230 18 6 -0.000007365 0.000002129 0.000011499 19 6 -0.000001066 0.000001720 -0.000001484 20 6 -0.000002273 -0.000002957 0.000002379 21 6 0.000000166 -0.000001605 0.000000642 22 6 0.000002664 -0.000004799 -0.000002930 23 6 0.000001827 -0.000003392 0.000002527 24 6 0.000001692 -0.000000765 0.000006161 25 6 -0.000001293 -0.000000615 -0.000002506 26 6 -0.000002113 -0.000006103 -0.000005641 27 6 -0.000001832 -0.000000134 -0.000002674 28 6 -0.000005191 0.000007640 0.000002177 29 6 0.000005727 -0.000000112 0.000000909 30 6 0.000001353 0.000001628 -0.000002235 31 6 -0.000002133 -0.000004293 0.000003910 32 1 -0.000000070 -0.000001078 -0.000000800 33 1 0.000003376 0.000003174 0.000003006 34 1 -0.000005593 -0.000003237 0.000002658 35 1 0.000003806 -0.000000903 0.000001512 36 1 0.000001112 0.000000017 -0.000002916 37 1 0.000000202 0.000000210 -0.000000984 38 1 0.000000714 -0.000000296 -0.000003016 39 1 -0.000000624 -0.000000979 -0.000001240 40 1 -0.000000466 -0.000000085 -0.000004426 41 1 0.000001045 0.000001126 0.000000697 42 1 0.000000460 0.000001844 0.000002277 43 1 -0.000000985 0.000001055 0.000001199 44 1 0.000002115 -0.000000822 0.000003791 45 1 0.000000830 -0.000004449 0.000001200 46 1 0.000000928 -0.000000382 -0.000001222 47 1 0.000000427 0.000000712 -0.000000486 48 1 -0.000000825 0.000000455 -0.000001433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011940 RMS 0.000003862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013400 RMS 0.000002435 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 22 23 24 25 26 27 28 29 30 21 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= 5.73D-09 DEPred=-1.21D-10 R=-4.72D+01 Trust test=-4.72D+01 RLast= 8.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00015 0.00220 0.00292 0.00457 0.00693 Eigenvalues --- 0.00740 0.00870 0.01006 0.01305 0.01565 Eigenvalues --- 0.01621 0.01805 0.01902 0.01992 0.02034 Eigenvalues --- 0.02071 0.02103 0.02148 0.02162 0.02193 Eigenvalues --- 0.02196 0.02222 0.02229 0.02236 0.02268 Eigenvalues --- 0.02315 0.02329 0.02367 0.02433 0.02673 Eigenvalues --- 0.02753 0.03150 0.03498 0.03850 0.04455 Eigenvalues --- 0.04896 0.04957 0.05292 0.05491 0.05600 Eigenvalues --- 0.05763 0.05972 0.06451 0.06844 0.07382 Eigenvalues --- 0.07487 0.08098 0.08361 0.09337 0.11765 Eigenvalues --- 0.13471 0.13521 0.14528 0.14617 0.15131 Eigenvalues --- 0.15512 0.15629 0.15839 0.15915 0.15985 Eigenvalues --- 0.15995 0.16008 0.16056 0.16539 0.17723 Eigenvalues --- 0.18583 0.18929 0.19599 0.19786 0.21020 Eigenvalues --- 0.21774 0.21997 0.22144 0.22613 0.23154 Eigenvalues --- 0.23388 0.23774 0.24140 0.24532 0.24762 Eigenvalues --- 0.25010 0.25361 0.25764 0.26658 0.27436 Eigenvalues --- 0.28703 0.29505 0.30484 0.30621 0.31213 Eigenvalues --- 0.32823 0.33631 0.34026 0.34350 0.34504 Eigenvalues --- 0.34551 0.34750 0.34772 0.35201 0.35373 Eigenvalues --- 0.35456 0.35541 0.35554 0.35651 0.35719 Eigenvalues --- 0.35867 0.36120 0.36167 0.36446 0.37764 Eigenvalues --- 0.38216 0.38728 0.39969 0.41301 0.42772 Eigenvalues --- 0.42948 0.43626 0.44105 0.45593 0.45857 Eigenvalues --- 0.46173 0.47167 0.47425 0.48046 0.48746 Eigenvalues --- 0.49567 0.50242 0.50775 0.51249 0.52199 Eigenvalues --- 0.52381 0.54000 0.54154 0.55452 0.59005 Eigenvalues --- 0.64236 0.67354 1.26485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-3.13899099D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00907 0.15283 0.44432 0.28539 0.10839 Iteration 1 RMS(Cart)= 0.00014480 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 3.27891 0.00000 -0.00002 0.00000 -0.00001 3.27889 R2 3.24823 0.00000 -0.00002 0.00000 -0.00002 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53650 0.00000 0.00001 0.00000 0.00001 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83771 0.00000 0.00002 0.00000 0.00001 1.83772 R7 2.55477 0.00000 -0.00001 0.00000 -0.00001 2.55477 R8 2.54331 0.00000 -0.00001 0.00000 -0.00001 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49398 -0.00001 -0.00001 0.00000 -0.00001 2.49397 R11 2.56900 0.00000 0.00001 0.00000 0.00001 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00001 2.49326 R13 2.46041 0.00000 0.00001 0.00000 0.00001 2.46042 R14 2.60677 0.00001 0.00003 0.00000 0.00003 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04205 0.00000 -0.00001 0.00000 -0.00001 2.04204 R18 2.93600 0.00001 0.00002 0.00000 0.00002 2.93601 R19 2.06136 0.00000 -0.00001 0.00000 -0.00001 2.06136 R20 2.06084 0.00000 0.00001 0.00000 0.00001 2.06084 R21 2.95602 0.00000 -0.00002 0.00000 -0.00002 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90149 0.00001 0.00001 0.00000 0.00001 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06458 0.00000 -0.00001 0.00000 -0.00001 2.06456 R26 2.06322 0.00000 0.00000 0.00000 0.00001 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58124 0.00000 -0.00001 0.00000 -0.00001 2.58123 R30 2.04030 0.00000 -0.00001 0.00000 -0.00001 2.04029 R31 2.78694 0.00000 0.00001 0.00000 0.00000 2.78695 R32 2.71375 0.00000 -0.00002 0.00000 -0.00001 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64416 0.00000 -0.00001 0.00000 -0.00001 2.64415 R38 2.04840 0.00000 -0.00001 0.00000 -0.00001 2.04839 R39 2.64307 0.00000 -0.00001 0.00000 0.00000 2.64306 R40 2.61951 0.00000 0.00001 0.00000 0.00001 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04767 0.00000 0.00001 0.00000 0.00001 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61773 -0.00001 -0.00001 0.00000 -0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61558 0.00000 0.00001 0.00000 0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56239 0.00001 0.00002 0.00000 0.00002 1.56240 A2 1.86627 -0.00001 -0.00003 0.00000 -0.00004 1.86624 A3 1.91281 0.00000 0.00001 0.00000 0.00001 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10772 A5 2.26042 0.00000 -0.00001 0.00000 0.00000 2.26041 A6 1.78668 0.00000 -0.00001 0.00000 -0.00001 1.78667 A7 1.78516 0.00000 -0.00001 0.00000 -0.00001 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01089 0.00001 0.00001 0.00000 0.00001 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15018 0.00000 -0.00001 0.00000 -0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14407 0.00000 0.00003 0.00000 0.00002 2.14409 A14 2.20991 0.00000 -0.00002 0.00000 -0.00002 2.20988 A15 1.95477 0.00001 0.00005 0.00000 0.00005 1.95482 A16 1.90519 0.00000 0.00001 0.00000 0.00002 1.90521 A17 1.85638 0.00000 -0.00002 0.00000 -0.00002 1.85636 A18 1.92894 0.00000 0.00003 0.00000 0.00004 1.92897 A19 1.91803 -0.00001 -0.00007 0.00000 -0.00008 1.91795 A20 1.89845 0.00000 0.00000 0.00000 -0.00001 1.89844 A21 1.91619 0.00000 -0.00004 0.00000 -0.00004 1.91615 A22 1.92925 0.00000 0.00001 0.00000 0.00001 1.92926 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91639 0.00000 0.00001 0.00000 0.00001 1.91641 A25 1.90703 0.00001 0.00001 0.00000 0.00002 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94247 0.00000 0.00000 0.00000 0.00000 1.94247 A28 1.92716 0.00000 -0.00001 0.00000 -0.00001 1.92715 A29 1.88484 0.00000 -0.00002 0.00000 -0.00001 1.88483 A30 1.91540 0.00001 0.00004 0.00000 0.00004 1.91545 A31 1.90344 0.00000 -0.00001 0.00000 -0.00001 1.90344 A32 1.88935 0.00000 -0.00001 0.00000 -0.00001 1.88934 A33 1.92059 0.00000 0.00001 0.00000 0.00001 1.92060 A34 1.92757 0.00000 0.00001 0.00000 0.00001 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89977 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89526 0.00000 -0.00001 0.00000 -0.00001 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98443 0.00000 -0.00001 0.00000 -0.00001 1.98442 A40 2.14242 0.00000 0.00003 0.00000 0.00002 2.14244 A41 2.15627 0.00000 -0.00002 0.00000 -0.00002 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11166 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24515 0.00000 0.00001 0.00000 0.00001 2.24516 A45 1.99301 0.00000 0.00000 0.00000 -0.00001 1.99300 A46 2.08166 0.00000 -0.00001 0.00000 -0.00001 2.08165 A47 2.20846 0.00000 0.00002 0.00000 0.00002 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09898 0.00000 -0.00001 0.00000 -0.00001 2.09897 A53 2.07730 0.00000 0.00001 0.00000 0.00001 2.07730 A54 2.08901 0.00000 0.00001 0.00000 0.00001 2.08902 A55 2.10087 0.00000 -0.00001 0.00000 -0.00001 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09226 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09619 0.00000 -0.00001 0.00000 -0.00001 2.09618 A60 2.08976 0.00000 0.00001 0.00000 0.00001 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10023 0.00000 -0.00001 0.00000 -0.00001 2.10022 A63 2.10592 0.00000 -0.00001 0.00000 -0.00001 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09344 0.00000 0.00001 0.00000 0.00001 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14014 0.00000 -0.00001 0.00000 -0.00001 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07083 0.00000 -0.00001 0.00000 -0.00001 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00001 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11963 0.00000 0.00001 0.00000 0.00001 2.11964 A80 2.08240 0.00000 -0.00001 0.00000 -0.00001 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05101 0.00000 0.00001 0.00000 0.00001 2.05102 A83 2.14739 0.00000 -0.00001 0.00000 -0.00001 2.14739 A84 3.14023 0.00000 0.00001 0.00000 0.00001 3.14024 A85 3.14354 0.00000 0.00004 0.00000 0.00004 3.14358 D1 -0.00048 0.00000 -0.00002 0.00000 -0.00001 -0.00050 D2 3.12902 0.00000 -0.00009 0.00000 -0.00008 3.12894 D3 0.00831 0.00000 0.00004 0.00000 0.00004 0.00835 D4 -3.11071 0.00000 -0.00001 0.00000 -0.00001 -3.11072 D5 1.21902 0.00000 0.00017 0.00001 0.00019 1.21920 D6 -0.89776 0.00000 0.00017 0.00002 0.00019 -0.89758 D7 -2.99665 0.00000 0.00017 0.00002 0.00018 -2.99646 D8 0.00640 0.00000 0.00001 0.00000 0.00001 0.00641 D9 3.08280 0.00000 0.00002 -0.00001 0.00001 3.08281 D10 -0.00806 0.00000 -0.00003 0.00000 -0.00003 -0.00808 D11 3.13782 0.00000 0.00005 0.00001 0.00005 3.13788 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-0.00008 -0.03448 D49 -3.14063 0.00000 0.00004 0.00001 0.00004 -3.14058 D50 2.03908 0.00000 -0.00013 0.00001 -0.00012 2.03896 D51 -1.06715 0.00000 0.00000 0.00001 0.00001 -1.06715 D52 -2.13468 0.00000 -0.00010 0.00001 -0.00009 -2.13477 D53 1.04228 0.00000 0.00002 0.00001 0.00003 1.04231 D54 1.00292 0.00000 -0.00013 0.00000 -0.00012 1.00280 D55 3.10075 0.00000 -0.00012 0.00000 -0.00012 3.10063 D56 -1.08966 0.00000 -0.00012 0.00000 -0.00012 -1.08978 D57 -1.13562 0.00000 -0.00014 0.00000 -0.00014 -1.13576 D58 0.96220 0.00000 -0.00014 0.00001 -0.00013 0.96207 D59 3.05497 0.00000 -0.00014 0.00000 -0.00014 3.05484 D60 3.08059 0.00000 -0.00015 0.00000 -0.00015 3.08044 D61 -1.10477 0.00000 -0.00014 0.00000 -0.00014 -1.10491 D62 0.98801 0.00000 -0.00014 0.00000 -0.00014 0.98786 D63 2.36429 0.00000 0.00000 -0.00002 -0.00002 2.36427 D64 -0.79059 0.00000 -0.00008 -0.00002 -0.00009 -0.79068 D65 -1.77130 0.00000 0.00002 -0.00002 0.00000 -1.77129 D66 1.35702 0.00000 -0.00005 -0.00002 -0.00007 1.35694 D67 0.30437 0.00000 0.00003 -0.00002 0.00001 0.30438 D68 -2.85050 0.00000 -0.00005 -0.00002 -0.00006 -2.85057 D69 -0.01439 0.00000 -0.00005 0.00000 -0.00005 -0.01444 D70 3.13946 0.00000 -0.00006 0.00000 -0.00007 3.13939 D71 3.10243 0.00000 0.00000 0.00000 0.00000 3.10243 D72 -0.02690 0.00000 -0.00001 0.00000 -0.00001 -0.02691 D73 2.83033 0.00000 0.00002 0.00002 0.00004 2.83037 D74 -0.31038 0.00000 0.00009 0.00002 0.00011 -0.31028 D75 -0.32408 0.00000 0.00003 0.00002 0.00005 -0.32403 D76 2.81839 0.00000 0.00010 0.00002 0.00012 2.81851 D77 3.12982 0.00000 0.00007 0.00000 0.00007 3.12989 D78 -0.03203 0.00000 0.00004 0.00000 0.00004 -0.03199 D79 -0.01264 0.00000 0.00000 0.00000 0.00001 -0.01264 D80 3.10869 0.00000 -0.00003 0.00000 -0.00003 3.10867 D81 -3.13340 0.00000 -0.00009 0.00000 -0.00009 -3.13349 D82 0.00284 0.00000 -0.00006 0.00000 -0.00006 0.00278 D83 0.00905 0.00000 -0.00002 0.00000 -0.00002 0.00903 D84 -3.13789 0.00000 0.00001 0.00000 0.00001 -3.13789 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13880 0.00000 -0.00003 0.00000 -0.00003 3.13877 D87 -3.11432 0.00000 0.00005 0.00000 0.00004 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13986 0.00000 -0.00002 0.00000 -0.00002 3.13984 D90 0.00182 0.00000 -0.00001 0.00000 -0.00001 0.00180 D91 0.00828 0.00000 0.00002 0.00000 0.00002 0.00830 D92 -3.12976 0.00000 0.00003 0.00000 0.00003 -3.12974 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00015 0.00000 0.00002 0.00000 0.00002 -0.00012 D98 -3.13636 0.00000 -0.00001 0.00000 -0.00001 -3.13637 D99 3.13909 0.00000 0.00002 0.00000 0.00002 3.13911 D100 0.00287 0.00000 -0.00001 0.00000 -0.00001 0.00286 D101 -3.10731 0.00000 0.00015 0.00000 0.00015 -3.10716 D102 0.02507 0.00000 0.00008 0.00000 0.00008 0.02516 D103 0.00082 0.00000 0.00003 0.00000 0.00003 0.00085 D104 3.13320 0.00000 -0.00004 0.00000 -0.00003 3.13316 D105 -0.02545 0.00000 -0.00009 0.00000 -0.00009 -0.02554 D106 3.10544 0.00000 -0.00015 0.00000 -0.00016 3.10528 D107 -3.13270 0.00000 0.00003 0.00000 0.00003 -3.13267 D108 -0.00181 0.00000 -0.00003 0.00000 -0.00004 -0.00185 D109 3.14046 0.00000 0.00002 0.00000 0.00002 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00816 0.00000 0.00009 0.00000 0.00009 0.00824 D112 -3.13157 0.00000 0.00007 0.00000 0.00007 -3.13151 D113 -3.14105 0.00000 -0.00005 0.00000 -0.00005 -3.14111 D114 -0.00082 0.00000 -0.00005 0.00000 -0.00005 -0.00087 D115 -0.00133 0.00000 -0.00003 0.00000 -0.00003 -0.00136 D116 3.13891 0.00000 -0.00003 0.00000 -0.00003 3.13887 D117 0.00035 0.00000 0.00003 0.00000 0.00003 0.00038 D118 3.14128 0.00000 0.00002 0.00000 0.00002 3.14130 D119 -3.13986 0.00000 0.00003 0.00000 0.00003 -3.13983 D120 0.00106 0.00000 0.00002 0.00000 0.00002 0.00109 D121 3.13232 0.00000 -0.00006 0.00000 -0.00006 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00862 0.00000 -0.00005 0.00000 -0.00005 -0.00867 D124 -3.13971 0.00000 0.00001 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000606 0.000006 NO RMS Displacement 0.000145 0.000004 NO Predicted change in Energy=-5.978172D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989261 7.925585 6.668355 2 9 0 -2.028218 10.802320 2.837153 3 9 0 2.391097 9.503475 -0.018395 4 8 0 1.075346 8.397855 4.446940 5 7 0 1.119875 11.156110 5.091827 6 7 0 2.129484 10.893430 5.951705 7 7 0 2.733797 12.507403 4.485919 8 7 0 -0.506222 7.357865 6.483805 9 7 0 3.781044 4.284456 11.992057 10 6 0 3.068714 11.728269 5.548420 11 6 0 1.501752 12.113259 4.226161 12 6 0 -0.106922 10.393134 5.136786 13 6 0 -0.065874 9.168155 4.181989 14 6 0 -1.361319 8.310556 4.364270 15 6 0 -1.360242 7.092996 3.428840 16 6 0 -1.492469 7.854036 5.793642 17 6 0 -2.205969 7.239976 8.036176 18 6 0 -0.887111 7.011712 7.763654 19 6 0 2.993959 4.749277 11.278830 20 6 0 0.112627 6.436719 8.682843 21 6 0 -0.104845 6.412636 10.065340 22 6 0 0.834272 5.857794 10.919752 23 6 0 2.016933 5.323370 10.396749 24 6 0 2.249896 5.351642 9.017929 25 6 0 1.301816 5.905290 8.171676 26 6 0 0.050679 9.656699 2.740779 27 6 0 1.176475 9.341447 1.982419 28 6 0 1.295304 9.822031 0.688308 29 6 0 0.326982 10.619194 0.100291 30 6 0 -0.801745 10.940572 0.845829 31 6 0 -0.918476 10.458274 2.137931 32 1 0 4.028399 11.781771 6.042088 33 1 0 0.857886 12.485117 3.442032 34 1 0 0.938949 7.978510 5.313695 35 1 0 -2.220446 8.942248 4.126638 36 1 0 -2.753881 7.027128 8.941817 37 1 0 -1.006064 6.846812 10.484556 38 1 0 0.661438 5.844389 11.989762 39 1 0 3.168340 4.939343 8.616000 40 1 0 1.476618 5.924601 7.102457 41 1 0 1.956722 8.728759 2.413413 42 1 0 0.456147 10.978332 -0.913414 43 1 0 -1.591094 11.560478 0.437700 44 1 0 -0.943947 11.045940 4.885535 45 1 0 -0.221643 10.056364 6.167672 46 1 0 -0.473669 6.482259 3.610630 47 1 0 -2.250290 6.481970 3.596785 48 1 0 -1.354205 7.413446 2.384613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886442 0.000000 3 F 8.726432 5.419547 0.000000 4 O 4.656045 4.243227 4.784643 0.000000 5 N 5.459554 3.888343 5.519201 2.832991 0.000000 6 N 5.960138 5.195692 6.135349 3.098939 1.351925 7 N 7.649149 5.320012 5.424931 4.431745 2.190402 8 N 2.553791 5.242024 7.434831 2.780604 4.359870 9 N 9.350757 12.650784 13.168943 9.009420 10.095277 10 C 7.239733 5.846971 6.033100 4.034654 2.081782 11 C 6.608337 4.013551 5.061439 3.746304 1.345861 12 C 4.091745 3.024421 5.797196 2.419666 1.445402 13 C 4.033880 2.886151 4.877742 1.402122 2.487122 14 C 2.847315 2.997621 5.891641 2.439630 3.844847 15 C 3.720399 3.815150 5.636167 2.944703 5.042362 16 C 1.735116 4.209541 7.182096 2.950088 4.268557 17 C 1.718878 6.304898 9.546337 4.999033 5.921701 18 C 2.540449 6.319909 8.804307 4.095512 5.323785 19 C 8.194165 11.537916 12.271639 7.979218 9.101577 20 C 3.987054 7.603538 9.503050 4.766106 6.015198 21 C 4.706206 8.672680 10.838114 6.074567 6.981140 22 C 6.080259 9.898010 11.634335 6.957537 7.881525 23 C 6.762724 10.174952 11.228914 6.763082 7.935224 24 C 6.292412 9.285157 9.945492 5.617199 7.098104 25 C 4.975431 7.970393 9.011700 4.487519 6.090130 26 C 5.259643 2.375615 3.621336 2.354913 2.986443 27 C 6.427754 3.624193 2.346234 2.640920 3.600643 28 C 7.597037 4.077290 1.342262 4.025416 4.604511 29 C 7.835334 3.615372 2.349358 4.938396 5.082558 30 C 6.912104 2.342801 3.606434 4.791334 4.665574 31 C 5.588149 1.356025 4.063822 3.681328 3.656139 32 H 8.031808 6.921961 6.678386 4.766121 3.123133 33 H 6.782259 3.395185 4.818244 4.214599 2.134648 34 H 4.155567 4.786569 5.732838 0.972481 3.190471 35 H 2.843414 2.271474 6.225961 3.355771 4.121956 36 H 2.455862 7.214263 10.624899 6.061830 6.846671 37 H 4.433984 8.670272 11.353878 6.571972 7.222963 38 H 6.780587 10.751074 12.671877 7.974062 8.718145 39 H 7.115267 9.735183 9.797356 5.807150 7.433990 40 H 4.912887 7.366739 8.021917 3.650997 5.615923 41 H 6.573612 4.512090 2.588930 2.240882 3.710290 42 H 8.869798 4.502199 2.592352 5.981276 6.044424 43 H 7.347678 2.554066 4.505233 5.760737 5.401274 44 H 4.135017 2.330421 6.127825 3.358908 2.077031 45 H 3.528542 3.861673 6.737917 2.719145 2.041214 46 H 4.214389 4.655944 5.523084 2.601609 5.155406 47 H 3.473420 4.392241 6.613735 3.931060 5.953213 48 H 4.613691 3.484760 4.916294 3.335411 5.240002 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441880 6.403672 0.000000 9 N 9.104507 11.182830 7.626751 0.000000 10 C 1.319753 1.359458 5.723247 9.871080 0.000000 11 C 2.204434 1.319378 5.634065 11.260305 2.086134 12 C 2.432262 3.600479 3.344661 9.971307 3.469394 13 C 3.305763 4.368194 2.961320 9.982307 4.271647 14 C 4.623516 5.865007 2.476134 10.041738 5.719106 15 C 5.743374 6.869817 3.183131 10.375423 6.752336 16 C 4.730903 6.420692 1.301997 8.886630 5.989508 17 C 6.040604 8.046826 2.304971 7.760696 7.359075 18 C 5.239346 7.352356 1.379460 6.863599 6.542303 19 C 8.177787 10.315030 6.484463 1.159420 9.030477 20 C 5.602599 7.831853 2.463179 5.388916 6.823751 21 C 6.480103 8.736934 3.725849 4.831307 7.663550 22 C 7.191433 9.445618 4.870807 3.508374 8.264770 23 C 7.127178 9.330710 5.081005 2.595464 8.101560 24 C 6.334638 8.483996 4.247693 3.511230 7.305431 25 C 5.522214 7.695666 2.868429 4.834147 6.626499 26 C 4.020072 4.286158 4.427756 11.329729 4.613327 27 C 4.367163 4.326205 5.198899 11.513027 4.689760 28 C 5.435724 4.868505 6.550221 12.830369 5.513567 29 C 6.128888 5.347133 7.216631 13.909477 6.199134 30 C 5.887639 5.310864 6.686546 13.767506 6.141277 31 C 4.901458 4.801154 5.354355 12.542141 5.398334 32 H 2.098380 2.150395 6.350500 9.574604 1.080539 33 H 3.232474 2.146914 6.115709 12.202403 3.146022 34 H 3.212661 4.941413 1.960326 8.143958 4.318760 35 H 5.104887 6.114241 3.317389 10.935159 6.144802 36 H 6.909147 8.944443 3.347115 7.715663 8.216963 37 H 6.837655 9.056075 4.064114 5.635125 8.049713 38 H 8.006629 10.246857 5.828344 3.487884 9.050188 39 H 6.605214 8.632609 4.888549 3.493142 7.450469 40 H 5.141958 7.194446 2.523614 5.648773 6.215494 41 H 4.151525 4.379187 4.951115 10.715894 4.479046 42 H 7.066620 6.056282 8.291730 14.913554 7.010222 43 H 6.685200 5.999119 7.442734 14.673225 6.918195 44 H 3.256679 3.977609 4.043262 10.887877 4.123887 45 H 2.505019 4.191720 2.731817 9.124685 3.742351 46 H 5.631649 6.881594 3.003811 9.653043 6.619980 47 H 6.647484 7.870040 3.484802 10.568190 7.721680 48 H 6.080339 6.861170 4.186351 11.334210 6.941872 11 12 13 14 15 11 C 0.000000 12 C 2.525055 0.000000 13 C 3.336621 1.553672 0.000000 14 C 4.762017 2.550965 1.564251 0.000000 15 C 5.833505 3.921582 2.559083 1.535410 0.000000 16 C 5.437218 2.966179 2.521806 1.506225 2.487761 17 C 7.211955 4.770206 4.811719 3.916946 4.686620 18 C 6.651790 4.352372 4.260634 3.669834 4.361316 19 C 10.305098 8.899061 8.902484 8.914162 9.277631 20 C 7.349476 5.317513 5.267856 4.932936 5.495871 21 C 8.317107 6.335220 6.496786 6.138650 6.788376 22 C 9.185888 7.409309 7.560834 7.335599 7.902872 23 C 9.189351 7.607922 7.598928 7.531711 7.942836 24 C 8.321071 6.784873 6.581405 6.591858 6.877742 25 C 7.358392 5.597843 5.332398 5.232011 5.567019 26 C 3.216623 2.511578 1.526219 2.538023 3.006110 27 C 3.580940 3.564153 2.532108 3.629925 3.685458 28 C 4.220042 4.699080 3.806069 4.780680 4.691489 29 C 4.542590 5.060204 4.349725 5.134364 5.134203 30 C 4.255343 4.381185 3.848757 4.428265 4.667730 31 C 3.599609 3.107410 2.563105 3.124962 3.631350 32 H 3.129124 4.455195 5.201349 6.626724 7.605993 33 H 1.080602 2.859973 3.521805 4.816883 5.830544 34 H 4.312265 2.637338 1.925015 2.510557 3.102111 35 H 4.890805 2.755441 2.167089 1.092521 2.155599 36 H 8.137355 5.728407 5.870719 4.953822 5.686782 37 H 8.555239 6.479467 6.781957 6.302908 7.068888 38 H 10.013908 8.261037 8.516908 8.265691 8.884571 39 H 8.573988 7.250939 6.928453 7.068246 7.214770 40 H 6.824456 5.132178 4.629154 4.609158 4.786270 41 H 3.866251 3.800727 2.722466 3.871710 3.835240 42 H 5.366245 6.104459 5.432529 6.186611 6.103300 43 H 4.921758 5.064274 4.697787 5.102229 5.381320 44 H 2.748707 1.090823 2.189079 2.815713 4.233324 45 H 3.312155 1.090551 2.180853 2.756622 4.192751 46 H 5.999111 4.214095 2.776109 2.167618 1.091814 47 H 6.795980 4.718350 3.511370 2.173253 1.092585 48 H 5.799658 4.243667 2.823005 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614955 5.704189 0.000000 20 C 3.596194 2.537575 1.474789 4.229501 0.000000 21 C 4.717048 3.035905 2.503715 3.720472 1.399704 22 C 5.972915 4.412313 3.775665 2.453975 2.420679 23 C 6.317339 5.203708 4.268157 1.436046 2.793457 24 C 5.537446 4.938054 3.764286 2.455228 2.420247 25 C 4.154599 3.755569 2.486373 3.722112 1.399242 26 C 3.866635 6.242935 5.753666 10.278327 6.758716 27 C 4.884780 7.246039 6.565724 10.526848 7.380035 28 C 6.140775 8.539150 7.919681 11.864966 8.761944 29 C 6.585647 8.989618 8.556581 12.904590 9.549830 30 C 5.872363 8.207761 7.956100 12.711688 9.085129 31 C 4.525013 6.841372 6.597616 11.465419 7.750610 32 H 6.780030 7.966909 7.062542 8.828902 7.132773 33 H 5.700978 7.616094 7.188853 11.217016 8.037702 34 H 2.481459 4.224671 3.204917 7.087584 3.796194 35 H 2.119683 4.264086 4.328121 9.794124 5.699115 36 H 3.490837 1.079674 2.207518 6.609682 2.938114 37 H 4.822423 2.754798 2.728489 4.585925 2.160050 38 H 6.860751 5.079422 4.649799 2.673078 3.404080 39 H 6.179344 5.874718 4.633346 2.675294 3.403526 40 H 3.775076 4.020384 2.684438 4.596281 2.149502 41 H 4.907953 7.152617 6.297675 9.772807 6.925308 42 H 7.651335 10.057700 9.634829 13.924526 10.622260 43 H 6.514104 8.762514 8.651963 13.599458 9.855859 44 H 3.363597 5.099471 4.955986 9.799454 6.064719 45 H 2.570048 3.919298 3.501416 8.039229 4.420368 46 H 2.772231 4.812531 4.207001 8.592378 5.106189 47 H 2.698710 4.503857 4.416070 9.461405 5.608334 48 H 3.440162 5.718020 5.414208 10.252385 6.540129 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408521 1.386191 0.000000 26 C 8.012323 9.052143 9.014309 7.922921 6.718114 27 C 8.692142 9.598379 9.362279 8.158994 7.080240 28 C 10.075372 10.982267 10.724390 9.501485 8.446402 29 C 10.825147 11.831696 11.701229 10.534182 9.397790 30 C 10.295011 11.401540 11.433197 10.360110 9.134937 31 C 8.937169 10.067618 10.158344 9.135133 7.878162 32 H 7.880221 8.311893 8.044875 7.305153 6.819269 33 H 9.037151 9.991911 10.049981 9.160502 8.115463 34 H 5.110734 5.994687 5.835174 4.726560 3.549362 35 H 6.792855 8.061734 8.388441 7.536653 6.163747 36 H 2.942328 4.260800 5.270700 5.277388 4.277886 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147905 1.083961 2.155578 3.405552 3.871895 39 H 3.871037 3.405686 2.155061 1.084010 2.148113 40 H 3.393800 3.871539 3.392017 2.143659 1.083586 41 H 8.256299 9.047659 8.679514 7.423645 6.446586 42 H 11.903501 12.899097 12.741053 11.554599 10.439817 43 H 11.018197 12.176881 12.292357 11.266019 10.008220 44 H 7.000141 8.154183 8.478685 7.726729 6.501420 45 H 5.336873 6.428469 6.730346 6.030496 4.854727 46 H 6.465614 7.451438 7.321034 6.159139 4.928325 47 H 6.815419 7.970569 8.111169 7.135693 5.820623 48 H 7.845769 8.947518 8.940207 7.825692 6.543629 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823990 2.428309 1.385237 0.000000 30 C 2.442497 2.786107 2.381924 1.390372 0.000000 31 C 1.394708 2.379140 2.721587 2.393541 1.384112 32 H 5.588992 5.528975 6.322448 7.096269 7.144160 33 H 3.023787 3.480608 3.855691 3.864034 3.446776 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754823 4.036844 4.995661 5.051040 4.095085 36 H 7.296099 8.320877 9.608735 10.028322 9.201679 37 H 8.305314 9.125405 10.493555 11.128380 10.474048 38 H 10.022495 10.613274 11.997762 12.816792 12.340957 39 H 8.154231 8.206732 9.497221 10.623151 10.590179 40 H 5.914904 6.162769 7.507606 8.508302 8.336444 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906948 3.403544 2.146329 1.083172 2.163020 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742124 3.978639 4.912119 4.969500 4.043581 45 H 3.460850 4.470144 5.690296 6.118078 5.425897 46 H 3.332964 3.680897 4.777375 5.484319 5.256264 47 H 4.013241 4.746104 5.673313 5.998702 5.435547 48 H 2.670718 3.206757 3.962150 4.280343 3.887632 31 32 33 34 35 31 C 0.000000 32 H 6.439383 0.000000 33 H 2.994033 4.160185 0.000000 34 H 4.436748 4.953792 4.880492 0.000000 35 H 2.819294 7.126002 4.743073 3.509938 0.000000 36 H 7.838006 8.775784 8.548810 5.263591 5.209432 37 H 9.094860 8.332776 9.212055 5.639292 6.803579 38 H 10.992845 9.053384 10.825967 7.014368 8.929205 39 H 9.440659 7.360947 9.436464 5.011182 8.075682 40 H 7.137029 6.476296 7.538032 2.776203 5.624053 41 H 3.366582 5.174940 4.046693 3.163917 4.519894 42 H 3.386850 7.860376 4.626198 6.928847 6.059035 43 H 2.134960 7.939574 3.984780 6.557968 4.567218 44 H 2.809862 5.157838 2.720577 3.624603 2.575052 45 H 4.109248 4.588645 3.807012 2.528582 3.066315 46 H 4.263261 7.366507 6.151079 2.671084 3.060888 47 H 4.439930 8.572591 6.761840 3.919012 2.516863 48 H 3.085724 7.837844 5.633235 3.762628 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338251 0.000000 38 H 4.727921 2.459890 0.000000 39 H 6.287901 4.955360 4.299528 0.000000 40 H 4.742987 4.295670 4.955472 2.474565 0.000000 41 H 8.228328 8.801317 10.084830 7.368838 5.484609 42 H 11.092424 12.211521 13.888537 11.603237 9.530779 43 H 9.706871 11.113065 13.084254 11.548863 9.251646 44 H 5.990003 6.998969 8.950052 8.253351 6.082926 45 H 4.825389 5.436178 7.239979 6.608344 4.563922 46 H 5.823899 6.904144 8.479693 6.379542 4.038249 47 H 5.396310 7.008751 8.906555 7.545447 5.146866 48 H 6.716044 8.127198 9.938996 8.087322 5.699848 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460336 5.965957 4.524023 0.000000 45 H 4.538972 7.172949 6.080323 1.773375 0.000000 46 H 3.519502 6.445634 6.091341 4.761693 4.401841 47 H 4.913998 6.919824 6.017109 4.919067 4.847799 48 H 3.562740 5.182930 4.587425 4.429213 4.751762 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729501 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5819792194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5395283905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000015 -0.000023 0.000061 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3664 3575. 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 3671 3581. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 5 cycles NFock= 5 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 0.000000132 0.000000426 0.000000313 2 9 -0.000000168 0.000001010 0.000000794 3 9 -0.000000095 0.000000809 -0.000000036 4 8 0.000000305 0.000000584 -0.000000651 5 7 0.000000609 -0.000000462 0.000000771 6 7 0.000000642 -0.000000739 0.000000363 7 7 0.000000946 0.000000019 0.000000782 8 7 -0.000000031 0.000000485 -0.000000091 9 7 -0.000000107 -0.000002154 -0.000001170 10 6 0.000000343 -0.000000258 0.000000291 11 6 0.000000175 0.000000049 0.000000722 12 6 -0.000000083 0.000000267 0.000000240 13 6 -0.000000075 0.000000569 0.000000102 14 6 0.000000353 0.000000876 -0.000000169 15 6 -0.000000641 0.000000526 -0.000000025 16 6 -0.000000564 -0.000000598 0.000000078 17 6 -0.000000243 -0.000000457 -0.000000099 18 6 0.000000043 -0.000000053 -0.000000428 19 6 -0.000000154 -0.000001771 -0.000001031 20 6 -0.000000064 -0.000000676 -0.000000411 21 6 0.000000117 -0.000000903 -0.000000261 22 6 -0.000000335 -0.000001090 -0.000000528 23 6 -0.000000110 -0.000001392 -0.000001046 24 6 -0.000000267 -0.000001155 -0.000001072 25 6 -0.000000287 -0.000000753 -0.000000695 26 6 0.000000186 0.000000462 0.000000571 27 6 -0.000000198 0.000000694 0.000000159 28 6 -0.000000770 0.000001144 0.000000259 29 6 0.000000140 0.000001126 0.000000501 30 6 0.000000014 0.000001182 0.000000436 31 6 0.000000297 0.000000941 0.000000428 32 1 0.000000562 -0.000000863 0.000000357 33 1 0.000000665 0.000000309 0.000000834 34 1 -0.000000022 -0.000000464 0.000000273 35 1 -0.000000103 0.000000781 0.000000432 36 1 -0.000000011 -0.000000199 -0.000000090 37 1 0.000000153 -0.000000876 -0.000000219 38 1 0.000000051 -0.000001498 -0.000000656 39 1 -0.000000317 -0.000001269 -0.000001082 40 1 -0.000000254 -0.000000574 -0.000000711 41 1 -0.000000107 0.000000289 -0.000000099 42 1 -0.000000211 0.000001318 0.000000599 43 1 0.000000098 0.000001436 0.000000812 44 1 0.000000606 0.000000345 0.000000658 45 1 0.000000374 0.000000127 0.000000456 46 1 -0.000000571 0.000000604 -0.000000384 47 1 -0.000000506 0.000000837 -0.000000225 48 1 -0.000000517 0.000000990 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002154 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000553 RMS 0.000000138 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 22 23 24 25 26 27 28 29 30 21 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= -5.76D-09 DEPred=-5.98D-09 R= 9.63D-01 Trust test= 9.63D-01 RLast= 8.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00210 0.00436 0.00573 0.00683 0.00752 Eigenvalues --- 0.00884 0.01052 0.01113 0.01457 0.01666 Eigenvalues --- 0.01846 0.01888 0.02006 0.02019 0.02083 Eigenvalues --- 0.02114 0.02135 0.02148 0.02177 0.02206 Eigenvalues --- 0.02211 0.02215 0.02235 0.02253 0.02298 Eigenvalues --- 0.02333 0.02366 0.02414 0.02672 0.02730 Eigenvalues --- 0.02985 0.03467 0.03941 0.03983 0.04809 Eigenvalues --- 0.04945 0.05250 0.05400 0.05573 0.05743 Eigenvalues --- 0.05851 0.06224 0.06479 0.07340 0.07628 Eigenvalues --- 0.07958 0.08394 0.08904 0.09519 0.12068 Eigenvalues --- 0.13308 0.13557 0.14703 0.14958 0.15320 Eigenvalues --- 0.15450 0.15665 0.15756 0.15937 0.15965 Eigenvalues --- 0.15997 0.16006 0.16044 0.17233 0.17892 Eigenvalues --- 0.18654 0.18810 0.19993 0.20658 0.21230 Eigenvalues --- 0.21725 0.22049 0.22378 0.22619 0.23231 Eigenvalues --- 0.23474 0.23924 0.24082 0.24601 0.24758 Eigenvalues --- 0.25068 0.25387 0.26070 0.27420 0.27583 Eigenvalues --- 0.28890 0.29622 0.30331 0.30944 0.31816 Eigenvalues --- 0.33005 0.33794 0.34196 0.34449 0.34542 Eigenvalues --- 0.34680 0.34699 0.34824 0.35251 0.35406 Eigenvalues --- 0.35473 0.35526 0.35567 0.35658 0.35751 Eigenvalues --- 0.35886 0.36107 0.36210 0.36544 0.37797 Eigenvalues --- 0.38386 0.39184 0.39972 0.41230 0.42806 Eigenvalues --- 0.43030 0.43596 0.44783 0.45530 0.45818 Eigenvalues --- 0.46248 0.47272 0.47550 0.47951 0.48535 Eigenvalues --- 0.49008 0.50003 0.50871 0.51203 0.52084 Eigenvalues --- 0.53055 0.54142 0.54704 0.55031 0.59586 Eigenvalues --- 0.64927 0.67089 1.26717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-1.43653757D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.37591 0.00923 0.15836 0.37731 0.07918 Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10772 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.921440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989266 7.925559 6.668344 2 9 0 -2.028222 10.802316 2.837154 3 9 0 2.391089 9.503481 -0.018403 4 8 0 1.075352 8.397858 4.446934 5 7 0 1.119886 11.156104 5.091832 6 7 0 2.129495 10.893412 5.951706 7 7 0 2.733810 12.507402 4.485938 8 7 0 -0.506217 7.357876 6.483808 9 7 0 3.781040 4.284463 11.992063 10 6 0 3.068726 11.728255 5.548429 11 6 0 1.501764 12.113262 4.226177 12 6 0 -0.106916 10.393136 5.136785 13 6 0 -0.065870 9.168157 4.181987 14 6 0 -1.361316 8.310560 4.364270 15 6 0 -1.360245 7.093000 3.428837 16 6 0 -1.492468 7.854034 5.793640 17 6 0 -2.205974 7.239952 8.036166 18 6 0 -0.887110 7.011711 7.763652 19 6 0 2.993956 4.749285 11.278836 20 6 0 0.112628 6.436724 8.682843 21 6 0 -0.104846 6.412645 10.065340 22 6 0 0.834271 5.857804 10.919754 23 6 0 2.016931 5.323378 10.396753 24 6 0 2.249896 5.351647 9.017933 25 6 0 1.301818 5.905295 8.171678 26 6 0 0.050679 9.656703 2.740778 27 6 0 1.176474 9.341454 1.982415 28 6 0 1.295296 9.822035 0.688302 29 6 0 0.326968 10.619191 0.100285 30 6 0 -0.801757 10.940566 0.845826 31 6 0 -0.918481 10.458273 2.137930 32 1 0 4.028411 11.781748 6.042097 33 1 0 0.857899 12.485129 3.442050 34 1 0 0.938958 7.978512 5.313690 35 1 0 -2.220442 8.942254 4.126641 36 1 0 -2.753889 7.027089 8.941802 37 1 0 -1.006066 6.846822 10.484554 38 1 0 0.661435 5.844402 11.989764 39 1 0 3.168341 4.939346 8.616005 40 1 0 1.476620 5.924602 7.102459 41 1 0 1.956725 8.728769 2.413407 42 1 0 0.456127 10.978324 -0.913422 43 1 0 -1.591111 11.560467 0.437698 44 1 0 -0.943935 11.045948 4.885528 45 1 0 -0.221646 10.056368 6.167671 46 1 0 -0.473673 6.482262 3.610624 47 1 0 -2.250294 6.481977 3.596786 48 1 0 -1.354212 7.413451 2.384612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886446 0.000000 3 F 8.726434 5.419547 0.000000 4 O 4.656055 4.243228 4.784643 0.000000 5 N 5.459574 3.888358 5.519204 2.832984 0.000000 6 N 5.960154 5.195704 6.135351 3.098926 1.351925 7 N 7.649168 5.320033 5.424951 4.431744 2.190402 8 N 2.553792 5.242018 7.434834 2.780607 4.359856 9 N 9.350755 12.650782 13.168956 9.009425 10.095265 10 C 7.239750 5.846987 6.033111 4.034647 2.081782 11 C 6.608357 4.013572 5.061453 3.746303 1.345861 12 C 4.091766 3.024425 5.797196 2.419666 1.445402 13 C 4.033889 2.886152 4.877742 1.402122 2.487120 14 C 2.847315 2.997615 5.891640 2.439632 3.844845 15 C 3.720385 3.815142 5.636168 2.944708 5.042362 16 C 1.735116 4.209538 7.182098 2.950095 4.268559 17 C 1.718878 6.304900 9.546341 4.999043 5.921714 18 C 2.540448 6.319905 8.804311 4.095519 5.323782 19 C 8.194163 11.537913 12.271652 7.979223 9.101565 20 C 3.987052 7.603533 9.503056 4.766111 6.015188 21 C 4.706206 8.672673 10.838120 6.074572 6.981128 22 C 6.080258 9.898004 11.634343 6.957542 7.881512 23 C 6.762721 10.174948 11.228924 6.763087 7.935211 24 C 6.292410 9.285156 9.945503 5.617204 7.098092 25 C 4.975428 7.970391 9.011709 4.487525 6.090119 26 C 5.259648 2.375615 3.621336 2.354912 2.986446 27 C 6.427759 3.624193 2.346234 2.640919 3.600643 28 C 7.597039 4.077290 1.342263 4.025416 4.604518 29 C 7.835334 3.615371 2.349359 4.938396 5.082572 30 C 6.912104 2.342801 3.606434 4.791334 4.665591 31 C 5.588152 1.356026 4.063822 3.681328 3.656151 32 H 8.031823 6.921976 6.678397 4.766111 3.123132 33 H 6.782280 3.395210 4.818260 4.214600 2.134648 34 H 4.155579 4.786570 5.732838 0.972481 3.190462 35 H 2.843416 2.271466 6.225960 3.355772 4.121956 36 H 2.455862 7.214267 10.624904 6.061841 6.846690 37 H 4.433984 8.670263 11.353880 6.571975 7.222952 38 H 6.780586 10.751067 12.671884 7.974067 8.718132 39 H 7.115264 9.735184 9.797370 5.807156 7.433979 40 H 4.912884 7.366739 8.021927 3.651003 5.615914 41 H 6.573619 4.512090 2.588929 2.240882 3.710285 42 H 8.869796 4.502199 2.592353 5.981276 6.044440 43 H 7.347676 2.554066 4.505233 5.760737 5.401294 44 H 4.135049 2.330423 6.127816 3.358908 2.077030 45 H 3.528561 3.861670 6.737921 2.719153 2.041215 46 H 4.214376 4.655937 5.523085 2.601615 5.155405 47 H 3.473396 4.392231 6.613737 3.931065 5.953213 48 H 4.613678 3.484751 4.916297 3.335418 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441861 6.403661 0.000000 9 N 9.104489 11.182814 7.626750 0.000000 10 C 1.319754 1.359458 5.723230 9.871061 0.000000 11 C 2.204434 1.319379 5.634056 11.260292 2.086134 12 C 2.432264 3.600479 3.344655 9.971305 3.469395 13 C 3.305758 4.368198 2.961318 9.982308 4.271646 14 C 4.623510 5.865010 2.476134 10.041738 5.719104 15 C 5.743368 6.869825 3.183138 10.375429 6.752336 16 C 4.730900 6.420696 1.301997 8.886629 5.989508 17 C 6.040616 8.046838 2.304972 7.760694 7.359087 18 C 5.239338 7.352353 1.379460 6.863598 6.542296 19 C 8.177769 10.315014 6.484462 1.159420 9.030458 20 C 5.602583 7.831841 2.463179 5.388915 6.823736 21 C 6.480088 8.736919 3.725847 4.831307 7.663534 22 C 7.191416 9.445601 4.870805 3.508376 8.264751 23 C 7.127159 9.330694 5.081004 2.595465 8.101541 24 C 6.334619 8.483983 4.247694 3.511229 7.305413 25 C 5.522195 7.695655 2.868430 4.834147 6.626482 26 C 4.020072 4.286171 4.427754 11.329732 4.613333 27 C 4.367160 4.326217 5.198901 11.513035 4.689765 28 C 5.435729 4.868528 6.550223 12.830379 5.513580 29 C 6.128901 5.347166 7.216629 13.909485 6.199156 30 C 5.887654 5.310897 6.686542 13.767510 6.141301 31 C 4.901468 4.801177 5.354351 12.542143 5.398349 32 H 2.098379 2.150394 6.350481 9.574580 1.080539 33 H 3.232474 2.146914 6.115703 12.202393 3.146021 34 H 3.212645 4.941408 1.960330 8.143961 4.318748 35 H 5.104883 6.114245 3.317387 10.935157 6.144801 36 H 6.909165 8.944461 3.347115 7.715659 8.216981 37 H 6.837642 9.056060 4.064110 5.635126 8.049698 38 H 8.006613 10.246839 5.828342 3.487887 9.050170 39 H 6.605195 8.632598 4.888551 3.493142 7.450452 40 H 5.141940 7.194439 2.523618 5.648773 6.215480 41 H 4.151516 4.379191 4.951120 10.715905 4.479043 42 H 7.066636 6.056320 8.291728 14.913563 7.010249 43 H 6.685219 5.999156 7.442729 14.673227 6.918223 44 H 3.256681 3.977603 4.043262 10.887879 4.123886 45 H 2.505024 4.191719 2.731810 9.124688 3.742354 46 H 5.631642 6.881601 3.003821 9.653052 6.619979 47 H 6.647477 7.870046 3.484809 10.568194 7.721678 48 H 6.080337 6.861183 4.186358 11.334218 6.941877 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336626 1.553672 0.000000 14 C 4.762021 2.550965 1.564251 0.000000 15 C 5.833513 3.921583 2.559085 1.535411 0.000000 16 C 5.437222 2.966184 2.521810 1.506225 2.487759 17 C 7.211968 4.770222 4.811727 3.916947 4.686612 18 C 6.651787 4.352375 4.260636 3.669833 4.361316 19 C 10.305086 8.899059 8.902484 8.914162 9.277637 20 C 7.349467 5.317511 5.267855 4.932935 5.495874 21 C 8.317094 6.335216 6.496784 6.138648 6.788378 22 C 9.185874 7.409305 7.560833 7.335597 7.902876 23 C 9.189338 7.607919 7.598928 7.531711 7.942842 24 C 8.321061 6.784871 6.581405 6.591859 6.877748 25 C 7.358384 5.597841 5.332399 5.232011 5.567025 26 C 3.216634 2.511577 1.526219 2.538022 3.006111 27 C 3.580949 3.564152 2.532108 3.629925 3.685462 28 C 4.220060 4.699081 3.806070 4.780678 4.691488 29 C 4.542618 5.060207 4.349726 5.134360 5.134196 30 C 4.255373 4.381189 3.848757 4.428260 4.667721 31 C 3.599631 3.107412 2.563106 3.124958 3.631343 32 H 3.129124 4.455196 5.201347 6.626720 7.605991 33 H 1.080602 2.859970 3.521811 4.816890 5.830556 34 H 4.312261 2.637339 1.925016 2.510560 3.102118 35 H 4.890809 2.755438 2.167089 1.092521 2.155599 36 H 8.137374 5.728428 5.870728 4.953822 5.686771 37 H 8.555225 6.479463 6.781955 6.302904 7.068888 38 H 10.013893 8.261033 8.516907 8.265689 8.884574 39 H 8.573981 7.250938 6.928455 7.068248 7.214778 40 H 6.824452 5.132178 4.629156 4.609160 4.786278 41 H 3.866253 3.800726 2.722467 3.871713 3.835248 42 H 5.366276 6.104463 5.432530 6.186606 6.103291 43 H 4.921791 5.064279 4.697788 5.102222 5.381308 44 H 2.748699 1.090823 2.189079 2.815717 4.233327 45 H 3.312152 1.090551 2.180854 2.756619 4.192751 46 H 5.999118 4.214097 2.776111 2.167617 1.091814 47 H 6.795987 4.718350 3.511372 2.173253 1.092585 48 H 5.799670 4.243669 2.823008 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614952 5.704188 0.000000 20 C 3.596192 2.537574 1.474788 4.229501 0.000000 21 C 4.717046 3.035905 2.503715 3.720472 1.399704 22 C 5.972914 4.412312 3.775664 2.453975 2.420679 23 C 6.317338 5.203706 4.268155 1.436047 2.793456 24 C 5.537445 4.938050 3.764285 2.455228 2.420246 25 C 4.154598 3.755566 2.486373 3.722112 1.399242 26 C 3.866637 6.242940 5.753667 10.278329 6.758716 27 C 4.884783 7.246045 6.565728 10.526856 7.380038 28 C 6.140776 8.539154 7.919684 11.864975 8.761948 29 C 6.585646 8.989620 8.556582 12.904596 9.549832 30 C 5.872361 8.207762 7.956098 12.711691 9.085127 31 C 4.525012 6.841375 6.597614 11.465420 7.750608 32 H 6.780028 7.966918 7.062532 8.828877 7.132755 33 H 5.700985 7.616107 7.188852 11.217006 8.037695 34 H 2.481467 4.224682 3.204925 7.087587 3.796199 35 H 2.119682 4.264086 4.328119 9.794121 5.699112 36 H 3.490837 1.079674 2.207518 6.609678 2.938113 37 H 4.822420 2.754801 2.728488 4.585926 2.160050 38 H 6.860749 5.079422 4.649799 2.673080 3.404079 39 H 6.179344 5.874713 4.633345 2.675294 3.403526 40 H 3.775077 4.020380 2.684437 4.596281 2.149502 41 H 4.907959 7.152626 6.297682 9.772818 6.925316 42 H 7.651333 10.057700 9.634828 13.924534 10.622261 43 H 6.514100 8.762513 8.651959 13.599460 9.855856 44 H 3.363609 5.099496 4.955995 9.799455 6.064724 45 H 2.570051 3.919315 3.501419 8.039231 4.420368 46 H 2.772230 4.812524 4.207004 8.592388 5.106195 47 H 2.698705 4.503841 4.416068 9.461409 5.608335 48 H 3.440160 5.718013 5.414208 10.252393 6.540133 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012322 9.052143 9.014311 7.922924 6.718116 27 C 8.692145 9.598383 9.362286 8.159001 7.080246 28 C 10.075375 10.982271 10.724397 9.501493 8.446408 29 C 10.825147 11.831698 11.701234 10.534188 9.397794 30 C 10.295008 11.401539 11.433198 10.360112 9.134938 31 C 8.937166 10.067615 10.158343 9.135134 7.878163 32 H 7.880201 8.311870 8.044851 7.305129 6.819247 33 H 9.037140 9.991899 10.049971 9.160496 8.115458 34 H 5.110738 5.994691 5.835178 4.726563 3.549366 35 H 6.792850 8.061730 8.388438 7.536651 6.163746 36 H 2.942331 4.260800 5.270697 5.277383 4.277882 37 H 1.084641 2.134102 3.386311 3.871410 3.400322 38 H 2.147904 1.083961 2.155579 3.405554 3.871896 39 H 3.871038 3.405688 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256306 9.047667 8.679523 7.423655 6.446596 42 H 11.903501 12.899100 12.741059 11.554606 10.439821 43 H 11.018192 12.176878 12.292357 11.266020 10.008220 44 H 7.000144 8.154185 8.478687 7.726732 6.501423 45 H 5.336870 6.428468 6.730346 6.030499 4.854729 46 H 6.465620 7.451446 7.321043 6.159148 4.928334 47 H 6.815420 7.970570 8.111172 7.135698 5.820627 48 H 7.845771 8.947522 8.940214 7.825700 6.543636 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588996 5.528978 6.322461 7.096291 7.144183 33 H 3.023802 3.480620 3.855712 3.864066 3.446812 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754822 4.036843 4.995658 5.051036 4.095078 36 H 7.296106 8.320883 9.608739 10.028324 9.201681 37 H 8.305311 9.125406 10.493555 11.128377 10.474042 38 H 10.022495 10.613278 11.997766 12.816793 12.340955 39 H 8.154236 8.206742 9.497232 10.623160 10.590184 40 H 5.914909 6.162777 7.507614 8.508308 8.336447 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378801 2.163071 1.083478 44 H 2.742118 3.978631 4.912111 4.969494 4.043577 45 H 3.460850 4.470146 5.690299 6.118081 5.425898 46 H 3.332964 3.680901 4.777373 5.484313 5.256255 47 H 4.013242 4.746108 5.673312 5.998695 5.435536 48 H 2.670721 3.206763 3.962150 4.280336 3.887622 31 32 33 34 35 31 C 0.000000 32 H 6.439398 0.000000 33 H 2.994060 4.160185 0.000000 34 H 4.436749 4.953777 4.880492 0.000000 35 H 2.819288 7.125999 4.743080 3.509941 0.000000 36 H 7.838010 8.775800 8.548828 5.263603 5.209433 37 H 9.094854 8.332759 9.212042 5.639297 6.803572 38 H 10.992841 9.053362 10.825953 7.014372 8.929199 39 H 9.440663 7.360924 9.436461 5.011184 8.075682 40 H 7.137032 6.476277 7.538031 2.776206 5.624054 41 H 3.366582 5.174936 4.046698 3.163918 4.519897 42 H 3.386850 7.860404 4.626232 6.928847 6.059030 43 H 2.134960 7.939602 3.984819 6.557968 4.567210 44 H 2.809859 5.157837 2.720565 3.624606 2.575055 45 H 4.109247 4.588648 3.807007 2.528591 3.066307 46 H 4.263255 7.366504 6.151090 2.671090 3.060888 47 H 4.439923 8.572588 6.761851 3.919018 2.516863 48 H 3.085717 7.837847 5.633251 3.762635 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338262 0.000000 38 H 4.727924 2.459891 0.000000 39 H 6.287895 4.955362 4.299529 0.000000 40 H 4.742981 4.295670 4.955472 2.474564 0.000000 41 H 8.228337 8.801321 10.084838 7.368851 5.484620 42 H 11.092425 12.211518 13.888539 11.603247 9.530785 43 H 9.706871 11.113057 13.084250 11.548867 9.251648 44 H 5.990034 6.998971 8.950053 8.253354 6.082931 45 H 4.825410 5.436173 7.239977 6.608348 4.563927 46 H 5.823888 6.904148 8.479701 6.379553 4.038260 47 H 5.396290 7.008748 8.906556 7.545453 5.146873 48 H 6.716034 8.127197 9.938999 8.087332 5.699857 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460328 5.965951 4.524021 0.000000 45 H 4.538977 7.172953 6.080324 1.773375 0.000000 46 H 3.519510 6.445626 6.091329 4.761697 4.401845 47 H 4.914007 6.919814 6.017095 4.919071 4.847797 48 H 3.562750 5.182921 4.587410 4.429215 4.751763 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729501 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5812817098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5388309342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000019 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1334 709. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3667 3480. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000037 0.000000387 0.000000191 2 9 0.000000052 0.000001016 0.000000715 3 9 -0.000000321 0.000000839 0.000000062 4 8 -0.000000209 0.000000053 -0.000000195 5 7 0.000000321 -0.000000118 0.000000422 6 7 0.000000504 -0.000000197 0.000000448 7 7 0.000000641 -0.000000413 0.000000507 8 7 -0.000000255 -0.000000141 -0.000000397 9 7 -0.000000183 -0.000002031 -0.000001235 10 6 0.000000579 -0.000000496 0.000000639 11 6 0.000000397 0.000000071 0.000000785 12 6 0.000000381 0.000000267 0.000000307 13 6 -0.000000180 0.000000467 0.000000205 14 6 -0.000000120 0.000000478 -0.000000029 15 6 -0.000000426 0.000000748 -0.000000107 16 6 0.000000074 0.000000299 0.000000017 17 6 -0.000000106 0.000000020 -0.000000050 18 6 -0.000000015 -0.000000359 -0.000000233 19 6 -0.000000446 -0.000001718 -0.000001296 20 6 -0.000000092 -0.000000778 -0.000000347 21 6 0.000000129 -0.000001034 -0.000000414 22 6 0.000000266 -0.000001467 -0.000000802 23 6 -0.000000039 -0.000001345 -0.000000783 24 6 -0.000000310 -0.000001102 -0.000000469 25 6 -0.000000248 -0.000000803 -0.000000614 26 6 -0.000000059 0.000000465 0.000000277 27 6 -0.000000149 0.000000586 -0.000000003 28 6 -0.000000299 0.000001003 0.000000200 29 6 0.000000039 0.000001159 0.000000477 30 6 0.000000067 0.000001220 0.000000559 31 6 0.000000109 0.000000975 0.000000597 32 1 0.000000624 -0.000000779 0.000000371 33 1 0.000000588 0.000000335 0.000000861 34 1 -0.000000049 -0.000000074 -0.000000047 35 1 -0.000000026 0.000000761 0.000000360 36 1 0.000000110 -0.000000153 -0.000000085 37 1 0.000000113 -0.000000819 -0.000000264 38 1 0.000000130 -0.000001497 -0.000000708 39 1 -0.000000396 -0.000001166 -0.000000994 40 1 -0.000000339 -0.000000512 -0.000000753 41 1 -0.000000170 0.000000370 -0.000000067 42 1 -0.000000098 0.000001402 0.000000605 43 1 0.000000096 0.000001446 0.000000862 44 1 0.000000486 0.000000332 0.000000668 45 1 0.000000372 -0.000000063 0.000000524 46 1 -0.000000517 0.000000539 -0.000000422 47 1 -0.000000522 0.000000845 -0.000000236 48 1 -0.000000468 0.000000980 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000369 RMS 0.000000087 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 22 23 24 25 26 27 28 29 30 21 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= -5.50D-11 DEPred=-3.92D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00220 0.00343 0.00427 0.00622 Eigenvalues --- 0.00839 0.00950 0.01059 0.01295 0.01455 Eigenvalues --- 0.01590 0.01702 0.01850 0.01914 0.01955 Eigenvalues --- 0.02059 0.02077 0.02137 0.02151 0.02175 Eigenvalues --- 0.02179 0.02205 0.02226 0.02242 0.02276 Eigenvalues --- 0.02322 0.02376 0.02408 0.02538 0.02719 Eigenvalues --- 0.02924 0.03360 0.03703 0.03879 0.04208 Eigenvalues --- 0.04450 0.04771 0.05027 0.05371 0.05542 Eigenvalues --- 0.05598 0.05670 0.06065 0.07093 0.07411 Eigenvalues --- 0.07641 0.07850 0.08702 0.08757 0.10879 Eigenvalues --- 0.12252 0.13706 0.14246 0.14769 0.14987 Eigenvalues --- 0.15358 0.15533 0.15674 0.15850 0.15946 Eigenvalues --- 0.15999 0.16021 0.16031 0.16194 0.16730 Eigenvalues --- 0.17181 0.18557 0.19848 0.20115 0.21259 Eigenvalues --- 0.21594 0.22026 0.22212 0.22480 0.23109 Eigenvalues --- 0.23300 0.23560 0.23967 0.24388 0.24618 Eigenvalues --- 0.24798 0.25155 0.26080 0.27051 0.27765 Eigenvalues --- 0.28369 0.28882 0.29678 0.30281 0.30883 Eigenvalues --- 0.31358 0.32372 0.33684 0.34285 0.34490 Eigenvalues --- 0.34518 0.34701 0.34893 0.34909 0.35374 Eigenvalues --- 0.35437 0.35509 0.35578 0.35586 0.35750 Eigenvalues --- 0.35882 0.35946 0.36043 0.36925 0.37954 Eigenvalues --- 0.38846 0.39499 0.41134 0.41498 0.41942 Eigenvalues --- 0.42824 0.43072 0.45307 0.45829 0.46117 Eigenvalues --- 0.46614 0.47109 0.47374 0.47554 0.48215 Eigenvalues --- 0.48630 0.49986 0.50589 0.51517 0.52158 Eigenvalues --- 0.53521 0.53830 0.54548 0.59906 0.59946 Eigenvalues --- 0.64482 0.65730 1.26080 Eigenvalue 1 is 1.84D-10 Eigenvector: D19 D18 D54 D60 D57 1 -0.27333 -0.24981 0.21979 0.21969 0.21780 D16 D17 D55 D61 D58 1 -0.21482 -0.21162 0.21038 0.21029 0.20839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-4.58331903D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.48303 0.30725 -0.00147 0.05083 0.16035 Iteration 1 RMS(Cart)= 0.00003581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.093884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989269 7.925572 6.668365 2 9 0 -2.028212 10.802315 2.837135 3 9 0 2.391127 9.503449 -0.018367 4 8 0 1.075346 8.397866 4.446957 5 7 0 1.119873 11.156135 5.091809 6 7 0 2.129506 10.893455 5.951660 7 7 0 2.733761 12.507461 4.485883 8 7 0 -0.506223 7.357878 6.483819 9 7 0 3.781052 4.284433 11.992043 10 6 0 3.068715 11.728312 5.548360 11 6 0 1.501714 12.113303 4.226151 12 6 0 -0.106919 10.393156 5.136784 13 6 0 -0.065873 9.168166 4.182003 14 6 0 -1.361320 8.310575 4.364288 15 6 0 -1.360254 7.093014 3.428858 16 6 0 -1.492471 7.854049 5.793658 17 6 0 -2.205976 7.239954 8.036181 18 6 0 -0.887115 7.011701 7.763661 19 6 0 2.993955 4.749243 11.278822 20 6 0 0.112621 6.436702 8.682846 21 6 0 -0.104849 6.412612 10.065342 22 6 0 0.834270 5.857765 10.919751 23 6 0 2.016927 5.323341 10.396747 24 6 0 2.249888 5.351621 9.017927 25 6 0 1.301810 5.905275 8.171677 26 6 0 0.050687 9.656694 2.740788 27 6 0 1.176489 9.341435 1.982438 28 6 0 1.295326 9.822010 0.688325 29 6 0 0.327010 10.619167 0.100292 30 6 0 -0.801723 10.940549 0.845820 31 6 0 -0.918463 10.458264 2.137926 32 1 0 4.028411 11.781817 6.042003 33 1 0 0.857827 12.485167 3.442042 34 1 0 0.938945 7.978523 5.313713 35 1 0 -2.220443 8.942273 4.126660 36 1 0 -2.753888 7.027094 8.941819 37 1 0 -1.006065 6.846792 10.484561 38 1 0 0.661438 5.844360 11.989761 39 1 0 3.168333 4.939323 8.615997 40 1 0 1.476610 5.924592 7.102457 41 1 0 1.956734 8.728752 2.413443 42 1 0 0.456184 10.978296 -0.913414 43 1 0 -1.591071 11.560452 0.437682 44 1 0 -0.943943 11.045959 4.885522 45 1 0 -0.221641 10.056406 6.167678 46 1 0 -0.473666 6.482291 3.610623 47 1 0 -2.250288 6.481974 3.596830 48 1 0 -1.354251 7.413463 2.384632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886472 0.000000 3 F 8.726439 5.419547 0.000000 4 O 4.656050 4.243227 4.784633 0.000000 5 N 5.459589 3.888339 5.519181 2.832996 0.000000 6 N 5.960189 5.195690 6.135290 3.098928 1.351926 7 N 7.649183 5.319988 5.424920 4.431775 2.190402 8 N 2.553791 5.242033 7.434819 2.780601 4.359890 9 N 9.350759 12.650797 13.168901 9.009411 10.095315 10 C 7.239779 5.846953 6.033041 4.034660 2.081780 11 C 6.608361 4.013531 5.061455 3.746335 1.345859 12 C 4.091778 3.024428 5.797188 2.419668 1.445399 13 C 4.033891 2.886154 4.877742 1.402122 2.487119 14 C 2.847318 2.997617 5.891643 2.439629 3.844843 15 C 3.720382 3.815131 5.636171 2.944709 5.042360 16 C 1.735117 4.209551 7.182094 2.950088 4.268572 17 C 1.718878 6.304927 9.546334 4.999035 5.921745 18 C 2.540449 6.319930 8.804296 4.095513 5.323827 19 C 8.194165 11.537934 12.271607 7.979216 9.101625 20 C 3.987053 7.603558 9.503033 4.766105 6.015244 21 C 4.706207 8.672704 10.838097 6.074565 6.981188 22 C 6.080260 9.898033 11.634313 6.957535 7.881574 23 C 6.762724 10.174971 11.228887 6.763081 7.935273 24 C 6.292411 9.285171 9.945462 5.617198 7.098149 25 C 4.975430 7.970407 9.011674 4.487519 6.090174 26 C 5.259655 2.375616 3.621336 2.354907 2.986433 27 C 6.427761 3.624194 2.346234 2.640910 3.600629 28 C 7.597046 4.077289 1.342264 4.025406 4.604492 29 C 7.835352 3.615372 2.349359 4.938389 5.082539 30 C 6.912125 2.342801 3.606434 4.791327 4.665558 31 C 5.588170 1.356026 4.063822 3.681323 3.656126 32 H 8.031860 6.921942 6.678304 4.766119 3.123130 33 H 6.782271 3.395161 4.818307 4.214641 2.134648 34 H 4.155568 4.786571 5.732827 0.972481 3.190486 35 H 2.843420 2.271472 6.225973 3.355770 4.121942 36 H 2.455862 7.214296 10.624897 6.061833 6.846720 37 H 4.433984 8.670299 11.353864 6.571968 7.223007 38 H 6.780587 10.751098 12.671854 7.974058 8.718192 39 H 7.115266 9.735194 9.797322 5.807151 7.434033 40 H 4.912884 7.366745 8.021888 3.650996 5.615960 41 H 6.573614 4.512092 2.588928 2.240873 3.710279 42 H 8.869816 4.502200 2.592352 5.981268 6.044403 43 H 7.347701 2.554062 4.505235 5.760730 5.401257 44 H 4.135057 2.330428 6.127819 3.358909 2.077024 45 H 3.528584 3.861683 6.737912 2.719156 2.041215 46 H 4.214392 4.655911 5.523043 2.601599 5.155395 47 H 3.473384 4.392243 6.613750 3.931055 5.953212 48 H 4.613665 3.484724 4.916330 3.335442 5.240009 6 7 8 9 10 6 N 0.000000 7 N 2.262442 0.000000 8 N 4.441910 6.403706 0.000000 9 N 9.104559 11.182908 7.626750 0.000000 10 C 1.319754 1.359458 5.723282 9.871160 0.000000 11 C 2.204435 1.319378 5.634088 11.260358 2.086131 12 C 2.432266 3.600475 3.344676 9.971328 3.469392 13 C 3.305753 4.368201 2.961319 9.982305 4.271641 14 C 4.623514 5.865008 2.476133 10.041736 5.719104 15 C 5.743371 6.869825 3.183129 10.375417 6.752336 16 C 4.730927 6.420713 1.301996 8.886629 5.989532 17 C 6.040670 8.046878 2.304971 7.760699 7.359142 18 C 5.239405 7.352411 1.379461 6.863599 6.542367 19 C 8.177852 10.315118 6.484464 1.159420 9.030569 20 C 5.602665 7.831922 2.463180 5.388917 6.823828 21 C 6.480175 8.737005 3.725847 4.831309 7.663635 22 C 7.191505 9.445697 4.870806 3.508377 8.264860 23 C 7.127246 9.330795 5.081007 2.595464 8.101652 24 C 6.334698 8.484079 4.247696 3.511227 7.305515 25 C 5.522272 7.695740 2.868432 4.834146 6.626575 26 C 4.020045 4.286153 4.427752 11.329718 4.613301 27 C 4.367119 4.326205 5.198889 11.513001 4.689722 28 C 5.435674 4.868490 6.550212 12.830340 5.513513 29 C 6.128844 5.347103 7.216627 13.909457 6.199079 30 C 5.887608 5.310830 6.686546 13.767498 6.141232 31 C 4.901436 4.801130 5.354356 12.542139 5.398302 32 H 2.098378 2.150393 6.350539 9.574702 1.080539 33 H 3.232476 2.146911 6.115728 12.202450 3.146018 34 H 3.212669 4.941452 1.960321 8.143952 4.318784 35 H 5.104880 6.114225 3.317387 10.935157 6.144789 36 H 6.909221 8.944499 3.347115 7.715666 8.217038 37 H 6.837725 9.056137 4.064109 5.635129 8.049792 38 H 8.006700 10.246933 5.828341 3.487889 9.050277 39 H 6.605266 8.632694 4.888553 3.493135 7.450549 40 H 5.142004 7.194515 2.523618 5.648772 6.215559 41 H 4.151478 4.379203 4.951103 10.715861 4.479013 42 H 7.066573 6.056245 8.291726 14.913529 7.010161 43 H 6.685172 5.999077 7.442734 14.673220 6.918150 44 H 3.256685 3.977588 4.043278 10.887904 4.123879 45 H 2.505036 4.191718 2.731847 9.124716 3.742360 46 H 5.631637 6.881594 3.003826 9.653052 6.619971 47 H 6.647480 7.870047 3.484778 10.568153 7.721678 48 H 6.080345 6.861189 4.186356 11.334219 6.941881 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.336632 1.553671 0.000000 14 C 4.762015 2.550964 1.564248 0.000000 15 C 5.833511 3.921581 2.559083 1.535410 0.000000 16 C 5.437230 2.966193 2.521808 1.506226 2.487757 17 C 7.211992 4.770243 4.811729 3.916947 4.686604 18 C 6.651829 4.352404 4.260641 3.669834 4.361306 19 C 10.305160 8.899090 8.902487 8.914162 9.277625 20 C 7.349525 5.317545 5.267861 4.932936 5.495862 21 C 8.317156 6.335252 6.496790 6.138648 6.788366 22 C 9.185942 7.409340 7.560838 7.335597 7.902863 23 C 9.189411 7.607953 7.598933 7.531712 7.942831 24 C 8.321131 6.784901 6.581408 6.591858 6.877737 25 C 7.358447 5.597871 5.332402 5.232011 5.567013 26 C 3.216630 2.511576 1.526219 2.538021 3.006103 27 C 3.580959 3.564148 2.532108 3.629925 3.685458 28 C 4.220051 4.699073 3.806068 4.780680 4.691487 29 C 4.542585 5.060200 4.349726 5.134366 5.134196 30 C 4.255328 4.381183 3.848757 4.428265 4.667716 31 C 3.599597 3.107409 2.563105 3.124960 3.631335 32 H 3.129121 4.455194 5.201340 6.626722 7.605992 33 H 1.080602 2.859964 3.521826 4.816883 5.830555 34 H 4.312298 2.637345 1.925015 2.510555 3.102116 35 H 4.890786 2.755430 2.167086 1.092521 2.155600 36 H 8.137395 5.728447 5.870729 4.953823 5.686765 37 H 8.555279 6.479497 6.781960 6.302905 7.068877 38 H 10.013958 8.261066 8.516910 8.265689 8.884561 39 H 8.574051 7.250964 6.928456 7.068247 7.214769 40 H 6.824508 5.132202 4.629156 4.609157 4.786265 41 H 3.866283 3.800723 2.722467 3.871711 3.835247 42 H 5.366237 6.104455 5.432530 6.186614 6.103294 43 H 4.921733 5.064271 4.697786 5.102226 5.381302 44 H 2.748679 1.090823 2.189076 2.815709 4.233316 45 H 3.312145 1.090552 2.180857 2.756630 4.192763 46 H 5.999108 4.214088 2.776094 2.167616 1.091814 47 H 6.795986 4.718351 3.511370 2.173255 1.092586 48 H 5.799675 4.243672 2.823020 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614956 5.704190 0.000000 20 C 3.596193 2.537574 1.474788 4.229502 0.000000 21 C 4.717046 3.035906 2.503714 3.720472 1.399703 22 C 5.972914 4.412314 3.775664 2.453975 2.420679 23 C 6.317340 5.203709 4.268157 1.436046 2.793458 24 C 5.537446 4.938051 3.764285 2.455227 2.420246 25 C 4.154599 3.755567 2.486373 3.722112 1.399242 26 C 3.866637 6.242943 5.753669 10.278323 6.758716 27 C 4.884778 7.246040 6.565719 10.526830 7.380024 28 C 6.140774 8.539152 7.919676 11.864945 8.761933 29 C 6.585651 8.989629 8.556584 12.904578 9.549828 30 C 5.872369 8.207778 7.956109 12.711686 9.085134 31 C 4.525019 6.841390 6.597626 11.465422 7.750618 32 H 6.780057 7.966984 7.062613 8.829012 7.132862 33 H 5.700986 7.616118 7.188883 11.217071 8.037742 34 H 2.481456 4.224670 3.204915 7.087583 3.796193 35 H 2.119683 4.264089 4.328123 9.794124 5.699115 36 H 3.490837 1.079675 2.207517 6.609681 2.938112 37 H 4.822419 2.754801 2.728487 4.585927 2.160048 38 H 6.860748 5.079423 4.649798 2.673079 3.404079 39 H 6.179346 5.874716 4.633345 2.675290 3.403525 40 H 3.775076 4.020380 2.684436 4.596282 2.149500 41 H 4.907950 7.152612 6.297664 9.772782 6.925292 42 H 7.651339 10.057710 9.634830 13.924510 10.622256 43 H 6.514109 8.762533 8.651974 13.599461 9.855867 44 H 3.363612 5.099515 4.956022 9.799487 6.064755 45 H 2.570073 3.919348 3.501463 8.039268 4.420414 46 H 2.772242 4.812537 4.207011 8.592388 5.106198 47 H 2.698691 4.503814 4.416031 9.461366 5.608294 48 H 3.440157 5.718002 5.414202 10.252394 6.540129 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399222 0.000000 24 C 2.787036 2.424272 1.398647 0.000000 25 C 2.412892 2.787968 2.408522 1.386191 0.000000 26 C 8.012325 9.052143 9.014308 7.922917 6.718110 27 C 8.692132 9.598366 9.362265 8.158977 7.080224 28 C 10.075363 10.982253 10.724373 9.501465 8.446384 29 C 10.825148 11.831693 11.701221 10.534169 9.397779 30 C 10.295020 11.401546 11.433198 10.360105 9.134934 31 C 8.937180 10.067627 10.158350 9.135133 7.878164 32 H 7.880320 8.312001 8.044984 7.305250 6.819355 33 H 9.037188 9.991954 10.050034 9.160557 8.115512 34 H 5.110730 5.994683 5.835175 4.726561 3.549363 35 H 6.792854 8.061733 8.388442 7.536653 6.163747 36 H 2.942329 4.260800 5.270699 5.277384 4.277883 37 H 1.084642 2.134103 3.386310 3.871406 3.400320 38 H 2.147904 1.083961 2.155576 3.405549 3.871893 39 H 3.871034 3.405682 2.155058 1.084010 2.148114 40 H 3.393798 3.871537 3.392019 2.143661 1.083586 41 H 8.256282 9.047639 8.679492 7.423622 6.446565 42 H 11.903500 12.899092 12.741043 11.554582 10.439803 43 H 11.018209 12.176891 12.292362 11.266017 10.008219 44 H 7.000180 8.154221 8.478721 7.726760 6.501450 45 H 5.336915 6.428510 6.730387 6.030537 4.854771 46 H 6.465623 7.451448 7.321045 6.159148 4.928334 47 H 6.815378 7.970528 8.111130 7.135656 5.820585 48 H 7.845765 8.947518 8.940215 7.825703 6.543636 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406046 1.385570 0.000000 29 C 2.823991 2.428310 1.385236 0.000000 30 C 2.442497 2.786107 2.381921 1.390372 0.000000 31 C 1.394707 2.379140 2.721585 2.393542 1.384112 32 H 5.588958 5.528923 6.322379 7.096200 7.144106 33 H 3.023820 3.480666 3.855745 3.864067 3.446784 34 H 3.197687 3.607125 4.991960 5.875987 5.636098 35 H 2.754827 4.036851 4.995670 5.051052 4.095093 36 H 7.296110 8.320878 9.608738 10.028335 9.201700 37 H 8.305317 9.125398 10.493549 11.128385 10.474060 38 H 10.022495 10.613261 11.997748 12.816789 12.340965 39 H 8.154224 8.206712 9.497197 10.623133 10.590170 40 H 5.914896 6.162749 7.507584 8.508286 8.336434 41 H 2.145052 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146328 1.083171 2.163020 43 H 3.409393 3.869069 3.378800 2.163073 1.083478 44 H 2.742122 3.978635 4.912112 4.969497 4.043580 45 H 3.460853 4.470143 5.690293 6.118078 5.425899 46 H 3.332926 3.680856 4.777330 5.484273 5.256218 47 H 4.013246 4.746112 5.673325 5.998717 5.435557 48 H 2.670727 3.206787 3.962173 4.280349 3.887617 31 32 33 34 35 31 C 0.000000 32 H 6.439346 0.000000 33 H 2.994037 4.160181 0.000000 34 H 4.436745 4.953812 4.880530 0.000000 35 H 2.819299 7.125990 4.743052 3.509935 0.000000 36 H 7.838027 8.775870 8.548835 5.263590 5.209436 37 H 9.094873 8.332871 9.212081 5.639286 6.803577 38 H 10.992854 9.053492 10.826005 7.014362 8.929202 39 H 9.440657 7.361039 9.436525 5.011185 8.075683 40 H 7.137025 6.476367 7.538081 2.776206 5.624052 41 H 3.366583 5.174891 4.046760 3.163907 4.519902 42 H 3.386851 7.860298 4.626226 6.928839 6.059048 43 H 2.134958 7.939521 3.984768 6.557963 4.567223 44 H 2.809862 5.157833 2.720538 3.624608 2.575038 45 H 4.109252 4.588658 3.806996 2.528599 3.066310 46 H 4.263219 7.366498 6.151082 2.671085 3.060887 47 H 4.439937 8.572588 6.761853 3.918999 2.516879 48 H 3.085707 7.837853 5.633257 3.762653 2.474310 36 37 38 39 40 36 H 0.000000 37 H 2.338257 0.000000 38 H 4.727923 2.459891 0.000000 39 H 6.287897 4.955358 4.299523 0.000000 40 H 4.742982 4.295667 4.955470 2.474567 0.000000 41 H 8.228323 8.801301 10.084809 7.368814 5.484586 42 H 11.092437 12.211524 13.888533 11.603215 9.530759 43 H 9.706895 11.113082 13.084266 11.548857 9.251638 44 H 5.990052 6.999007 8.950089 8.253379 6.082950 45 H 4.825439 5.436214 7.240015 6.608383 4.563962 46 H 5.823905 6.904153 8.479703 6.379551 4.038256 47 H 5.396265 7.008711 8.906514 7.545413 5.146831 48 H 6.716023 8.127189 9.938993 8.087339 5.699859 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521035 0.000000 44 H 4.460332 5.965953 4.524020 0.000000 45 H 4.538971 7.172948 6.080324 1.773375 0.000000 46 H 3.519471 6.445587 6.091294 4.761680 4.401856 47 H 4.914006 6.919841 6.017118 4.919068 4.847807 48 H 3.562785 5.182935 4.587397 4.429203 4.751777 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773574 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327619 0.0729499 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5806227989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5381720026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 1367 733. Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3665 3345. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 4 cycles NFock= 4 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 0.000000363 0.000000932 0.000000008 2 9 0.000000412 0.000000924 0.000000785 3 9 -0.000001260 0.000001109 0.000000619 4 8 -0.000000120 0.000000131 0.000001043 5 7 0.000001195 0.000000032 0.000001567 6 7 -0.000000201 -0.000000161 -0.000001619 7 7 0.000000837 -0.000000983 0.000000612 8 7 0.000000886 -0.000000663 0.000000700 9 7 -0.000000651 -0.000002716 -0.000001215 10 6 0.000001628 -0.000000013 0.000002091 11 6 0.000000973 0.000000896 -0.000000055 12 6 -0.000000820 0.000000009 0.000001399 13 6 0.000000927 -0.000000082 -0.000001372 14 6 -0.000001031 0.000000275 0.000000762 15 6 -0.000000305 0.000000613 -0.000000630 16 6 -0.000001191 0.000000131 -0.000000614 17 6 0.000000215 -0.000000894 0.000000318 18 6 -0.000000578 0.000001016 -0.000000602 19 6 0.000000638 -0.000000613 -0.000001008 20 6 0.000000057 -0.000000580 -0.000000821 21 6 -0.000000173 -0.000000560 0.000000913 22 6 -0.000001239 -0.000000624 0.000000041 23 6 -0.000000230 -0.000001889 -0.000001321 24 6 0.000000478 -0.000001443 -0.000001863 25 6 0.000000027 -0.000000948 -0.000000767 26 6 -0.000000097 0.000001085 0.000000558 27 6 -0.000000447 0.000000911 0.000000485 28 6 0.000001590 0.000000296 -0.000000720 29 6 -0.000000761 0.000001330 0.000000978 30 6 -0.000000220 0.000001384 0.000000713 31 6 -0.000000123 0.000000895 -0.000000109 32 1 0.000000801 -0.000000728 0.000000447 33 1 0.000000074 0.000000212 0.000000707 34 1 0.000000269 -0.000000376 0.000000019 35 1 -0.000000164 0.000000577 0.000000378 36 1 -0.000000086 -0.000000380 -0.000000308 37 1 0.000000362 -0.000001171 -0.000000251 38 1 -0.000000185 -0.000001613 -0.000000407 39 1 -0.000000302 -0.000001291 -0.000001387 40 1 -0.000000055 -0.000000678 -0.000000628 41 1 -0.000000350 0.000000463 -0.000000251 42 1 -0.000000225 0.000001475 0.000000315 43 1 0.000000222 0.000001471 0.000000563 44 1 0.000000212 0.000000121 0.000000729 45 1 0.000000293 -0.000000430 -0.000000149 46 1 -0.000000714 0.000000485 -0.000000218 47 1 -0.000000401 0.000001115 -0.000000262 48 1 -0.000000532 0.000000947 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002716 RMS 0.000000834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001734 RMS 0.000000366 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 22 23 24 25 26 27 28 29 30 21 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= 1.20D-10 DEPred=-1.09D-11 R=-1.10D+01 Trust test=-1.10D+01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00209 0.00453 0.00528 0.00637 Eigenvalues --- 0.00727 0.00917 0.01082 0.01465 0.01597 Eigenvalues --- 0.01679 0.01717 0.01797 0.01839 0.02058 Eigenvalues --- 0.02069 0.02079 0.02125 0.02157 0.02161 Eigenvalues --- 0.02180 0.02201 0.02218 0.02242 0.02274 Eigenvalues --- 0.02290 0.02330 0.02354 0.02497 0.02656 Eigenvalues --- 0.02910 0.03124 0.03365 0.03601 0.03868 Eigenvalues --- 0.04556 0.04990 0.05392 0.05500 0.05616 Eigenvalues --- 0.05692 0.05965 0.06079 0.07222 0.07372 Eigenvalues --- 0.07524 0.07743 0.08171 0.09158 0.11388 Eigenvalues --- 0.13278 0.13701 0.14354 0.14762 0.15179 Eigenvalues --- 0.15542 0.15652 0.15819 0.15918 0.15968 Eigenvalues --- 0.15998 0.16000 0.16025 0.17003 0.17635 Eigenvalues --- 0.18387 0.18872 0.20193 0.20294 0.20472 Eigenvalues --- 0.21693 0.21977 0.22130 0.22388 0.23138 Eigenvalues --- 0.23226 0.23525 0.24030 0.24563 0.24712 Eigenvalues --- 0.25057 0.25299 0.25674 0.26401 0.27454 Eigenvalues --- 0.28190 0.29164 0.29435 0.30373 0.30584 Eigenvalues --- 0.31546 0.33207 0.33432 0.34382 0.34455 Eigenvalues --- 0.34611 0.34642 0.34797 0.35032 0.35304 Eigenvalues --- 0.35471 0.35499 0.35599 0.35625 0.35683 Eigenvalues --- 0.35870 0.35928 0.36115 0.36489 0.37179 Eigenvalues --- 0.37975 0.38949 0.39776 0.41021 0.42609 Eigenvalues --- 0.42677 0.43237 0.44488 0.45420 0.45736 Eigenvalues --- 0.46068 0.46917 0.47351 0.47517 0.48011 Eigenvalues --- 0.48982 0.49610 0.50410 0.51021 0.51795 Eigenvalues --- 0.52515 0.53712 0.54263 0.55237 0.59094 Eigenvalues --- 0.64003 0.66410 1.26099 Eigenvalue 1 is 3.77D-08 Eigenvector: D16 D19 D15 D18 D14 1 -0.31516 -0.31330 -0.31132 -0.30946 -0.24055 D17 A85 D76 D1 D75 1 -0.23869 -0.23393 0.14065 0.13280 0.12981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-6.96981541D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02715 0.54086 0.24298 -0.00150 0.19051 Iteration 1 RMS(Cart)= 0.00003546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46041 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14410 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00001 0.00000 0.00001 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91796 0.00000 -0.00001 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 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0.00000 0.00000 2.03895 D51 -1.06715 0.00000 0.00000 0.00000 0.00000 -1.06715 D52 -2.13477 0.00000 0.00000 0.00000 0.00000 -2.13478 D53 1.04231 0.00000 -0.00001 0.00000 -0.00001 1.04230 D54 1.00276 0.00000 0.00003 0.00000 0.00003 1.00279 D55 3.10060 0.00000 0.00003 0.00000 0.00003 3.10062 D56 -1.08982 0.00000 0.00003 0.00000 0.00002 -1.08979 D57 -1.13580 0.00000 0.00003 0.00000 0.00003 -1.13578 D58 0.96203 0.00000 0.00003 0.00000 0.00003 0.96206 D59 3.05481 0.00000 0.00003 0.00000 0.00002 3.05483 D60 3.08041 0.00000 0.00003 0.00000 0.00003 3.08044 D61 -1.10494 0.00000 0.00003 0.00000 0.00003 -1.10491 D62 0.98783 0.00000 0.00003 0.00000 0.00002 0.98786 D63 2.36429 0.00000 -0.00001 0.00000 -0.00001 2.36428 D64 -0.79067 0.00000 0.00001 0.00000 0.00001 -0.79067 D65 -1.77127 0.00000 -0.00001 0.00000 -0.00001 -1.77128 D66 1.35695 0.00000 0.00001 0.00000 0.00001 1.35696 D67 0.30440 0.00000 -0.00001 0.00000 -0.00001 0.30439 D68 -2.85056 0.00000 0.00001 0.00000 0.00001 -2.85055 D69 -0.01444 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D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00831 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 -0.00001 0.00000 -0.00001 -3.12974 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10715 0.00000 -0.00001 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02555 0.00000 0.00001 0.00000 0.00000 -0.02554 D106 3.10528 0.00000 0.00001 -0.00001 0.00000 3.10528 D107 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.356684D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989264 7.925570 6.668350 2 9 0 -2.028231 10.802303 2.837144 3 9 0 2.391100 9.503495 -0.018394 4 8 0 1.075348 8.397858 4.446934 5 7 0 1.119881 11.156103 5.091831 6 7 0 2.129488 10.893413 5.951708 7 7 0 2.733810 12.507394 4.485935 8 7 0 -0.506218 7.357877 6.483809 9 7 0 3.781036 4.284447 11.992057 10 6 0 3.068721 11.728252 5.548430 11 6 0 1.501763 12.113257 4.226172 12 6 0 -0.106922 10.393137 5.136782 13 6 0 -0.065875 9.168156 4.181986 14 6 0 -1.361319 8.310557 4.364270 15 6 0 -1.360245 7.092996 3.428841 16 6 0 -1.492469 7.854035 5.793641 17 6 0 -2.205971 7.239963 8.036172 18 6 0 -0.887109 7.011716 7.763654 19 6 0 2.993957 4.749277 11.278830 20 6 0 0.112629 6.436727 8.682845 21 6 0 -0.104842 6.412647 10.065342 22 6 0 0.834275 5.857803 10.919753 23 6 0 2.016933 5.323375 10.396750 24 6 0 2.249896 5.351647 9.017930 25 6 0 1.301818 5.905297 8.171678 26 6 0 0.050676 9.656700 2.740777 27 6 0 1.176476 9.341456 1.982418 28 6 0 1.295303 9.822041 0.688307 29 6 0 0.326976 10.619196 0.100288 30 6 0 -0.801756 10.940564 0.845823 31 6 0 -0.918484 10.458266 2.137926 32 1 0 4.028406 11.781746 6.042099 33 1 0 0.857901 12.485121 3.442042 34 1 0 0.938957 7.978515 5.313692 35 1 0 -2.220446 8.942249 4.126641 36 1 0 -2.753884 7.027106 8.941809 37 1 0 -1.006061 6.846825 10.484557 38 1 0 0.661440 5.844399 11.989763 39 1 0 3.168339 4.939344 8.616001 40 1 0 1.476619 5.924606 7.102458 41 1 0 1.956728 8.728774 2.413412 42 1 0 0.456139 10.978334 -0.913417 43 1 0 -1.591110 11.560463 0.437693 44 1 0 -0.943939 11.045949 4.885520 45 1 0 -0.221655 10.056373 6.167669 46 1 0 -0.473669 6.482263 3.610624 47 1 0 -2.250289 6.481967 3.596794 48 1 0 -1.354219 7.413445 2.384614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886441 0.000000 3 F 8.726437 5.419547 0.000000 4 O 4.656051 4.243228 4.784641 0.000000 5 N 5.459564 3.888367 5.519194 2.832983 0.000000 6 N 5.960142 5.195713 6.135343 3.098927 1.351925 7 N 7.649158 5.320045 5.424927 4.431738 2.190402 8 N 2.553791 5.242018 7.434834 2.780606 4.359854 9 N 9.350754 12.650789 13.168953 9.009427 10.095273 10 C 7.239737 5.846997 6.033095 4.034644 2.081782 11 C 6.608349 4.013584 5.061434 3.746298 1.345861 12 C 4.091758 3.024430 5.797190 2.419667 1.445401 13 C 4.033885 2.886153 4.877742 1.402122 2.487120 14 C 2.847315 2.997613 5.891646 2.439631 3.844845 15 C 3.720390 3.815137 5.636180 2.944706 5.042361 16 C 1.735116 4.209537 7.182101 2.950092 4.268556 17 C 1.718878 6.304898 9.546343 4.999040 5.921705 18 C 2.540448 6.319906 8.804311 4.095517 5.323777 19 C 8.194162 11.537918 12.271646 7.979223 9.101568 20 C 3.987053 7.603535 9.503054 4.766109 6.015185 21 C 4.706207 8.672678 10.838117 6.074571 6.981127 22 C 6.080259 9.898009 11.634338 6.957541 7.881513 23 C 6.762721 10.174952 11.228919 6.763086 7.935212 24 C 6.292410 9.285157 9.945498 5.617203 7.098092 25 C 4.975428 7.970391 9.011705 4.487523 6.090117 26 C 5.259646 2.375616 3.621336 2.354911 2.986447 27 C 6.427759 3.624194 2.346234 2.640918 3.600638 28 C 7.597041 4.077290 1.342263 4.025414 4.604510 29 C 7.835337 3.615372 2.349358 4.938395 5.082565 30 C 6.912105 2.342801 3.606433 4.791333 4.665589 31 C 5.588150 1.356026 4.063822 3.681327 3.656154 32 H 8.031810 6.921987 6.678381 4.766109 3.123132 33 H 6.782274 3.395223 4.818236 4.214594 2.134648 34 H 4.155577 4.786572 5.732837 0.972481 3.190458 35 H 2.843414 2.271464 6.225967 3.355772 4.121957 36 H 2.455862 7.214265 10.624905 6.061838 6.846679 37 H 4.433985 8.670269 11.353879 6.571975 7.222950 38 H 6.780587 10.751073 12.671879 7.974066 8.718133 39 H 7.115264 9.735185 9.797364 5.807155 7.433980 40 H 4.912883 7.366736 8.021923 3.651000 5.615910 41 H 6.573619 4.512091 2.588929 2.240881 3.710278 42 H 8.869800 4.502199 2.592352 5.981274 6.044432 43 H 7.347678 2.554065 4.505233 5.760736 5.401294 44 H 4.135046 2.330428 6.127807 3.358908 2.077030 45 H 3.528550 3.861674 6.737917 2.719157 2.041214 46 H 4.214386 4.655929 5.523089 2.601609 5.155401 47 H 3.473403 4.392230 6.613751 3.931061 5.953212 48 H 4.613680 3.484743 4.916316 3.335420 5.240008 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441857 6.403656 0.000000 9 N 9.104497 11.182818 7.626750 0.000000 10 C 1.319753 1.359458 5.723225 9.871066 0.000000 11 C 2.204434 1.319378 5.634053 11.260298 2.086134 12 C 2.432265 3.600478 3.344656 9.971314 3.469395 13 C 3.305759 4.368195 2.961318 9.982312 4.271645 14 C 4.623509 5.865008 2.476134 10.041738 5.719102 15 C 5.743367 6.869821 3.183136 10.375423 6.752333 16 C 4.730896 6.420691 1.301996 8.886629 5.989503 17 C 6.040603 8.046828 2.304972 7.760693 7.359074 18 C 5.239330 7.352345 1.379460 6.863597 6.542287 19 C 8.177771 10.315013 6.484462 1.159420 9.030457 20 C 5.602578 7.831835 2.463179 5.388915 6.823728 21 C 6.480083 8.736914 3.725848 4.831306 7.663527 22 C 7.191413 9.445598 4.870806 3.508374 8.264746 23 C 7.127159 9.330691 5.081004 2.595464 8.101538 24 C 6.334618 8.483978 4.247693 3.511230 7.305409 25 C 5.522192 7.695648 2.868429 4.834147 6.626476 26 C 4.020074 4.286168 4.427754 11.329734 4.613333 27 C 4.367158 4.326205 5.198901 11.513034 4.689758 28 C 5.435724 4.868511 6.550223 12.830378 5.513570 29 C 6.128896 5.347153 7.216631 13.909485 6.199148 30 C 5.887654 5.310893 6.686544 13.767512 6.141299 31 C 4.901471 4.801179 5.354351 12.542146 5.398353 32 H 2.098379 2.150394 6.350476 9.574585 1.080539 33 H 3.232474 2.146914 6.115701 12.202398 3.146021 34 H 3.212641 4.941399 1.960331 8.143962 4.318741 35 H 5.104884 6.114246 3.317386 10.935158 6.144802 36 H 6.909150 8.944449 3.347115 7.715658 8.216966 37 H 6.837635 9.056056 4.064112 5.635125 8.049691 38 H 8.006610 10.246837 5.828342 3.487884 9.050165 39 H 6.605196 8.632593 4.888550 3.493142 7.450449 40 H 5.141936 7.194430 2.523615 5.648773 6.215472 41 H 4.151512 4.379175 4.951120 10.715903 4.479033 42 H 7.066630 6.056303 8.291730 14.913562 7.010238 43 H 6.685220 5.999156 7.442730 14.673230 6.918224 44 H 3.256682 3.977603 4.043267 10.887891 4.123886 45 H 2.505024 4.191719 2.731813 9.124701 3.742354 46 H 5.631638 6.881591 3.003822 9.653048 6.619971 47 H 6.647475 7.870043 3.484803 10.568179 7.721675 48 H 6.080341 6.861184 4.186357 11.334215 6.941879 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336624 1.553672 0.000000 14 C 4.762020 2.550965 1.564250 0.000000 15 C 5.833511 3.921583 2.559085 1.535410 0.000000 16 C 5.437219 2.966183 2.521808 1.506225 2.487759 17 C 7.211961 4.770217 4.811724 3.916946 4.686614 18 C 6.651782 4.352374 4.260635 3.669833 4.361315 19 C 10.305087 8.899065 8.902486 8.914162 9.277630 20 C 7.349463 5.317513 5.267855 4.932935 5.495872 21 C 8.317093 6.335219 6.496785 6.138649 6.788376 22 C 9.185873 7.409309 7.560834 7.335598 7.902872 23 C 9.189338 7.607924 7.598929 7.531710 7.942837 24 C 8.321059 6.784875 6.581405 6.591857 6.877743 25 C 7.358380 5.597843 5.332398 5.232010 5.567020 26 C 3.216632 2.511576 1.526219 2.538023 3.006112 27 C 3.580939 3.564149 2.532108 3.629928 3.685467 28 C 4.220045 4.699076 3.806069 4.780683 4.691497 29 C 4.542606 5.060202 4.349726 5.134365 5.134206 30 C 4.255369 4.381186 3.848757 4.428263 4.667726 31 C 3.599634 3.107412 2.563106 3.124959 3.631344 32 H 3.129123 4.455196 5.201346 6.626718 7.605988 33 H 1.080602 2.859969 3.521808 4.816889 5.830554 34 H 4.312254 2.637339 1.925017 2.510562 3.102118 35 H 4.890812 2.755439 2.167089 1.092521 2.155599 36 H 8.137364 5.728421 5.870725 4.953822 5.686774 37 H 8.555224 6.479466 6.781956 6.302907 7.068888 38 H 10.013893 8.261038 8.516908 8.265690 8.884571 39 H 8.573978 7.250942 6.928454 7.068246 7.214771 40 H 6.824445 5.132178 4.629153 4.609157 4.786272 41 H 3.866240 3.800723 2.722468 3.871716 3.835254 42 H 5.366261 6.104457 5.432529 6.186612 6.103303 43 H 4.921790 5.064277 4.697787 5.102225 5.381312 44 H 2.748699 1.090823 2.189078 2.815720 4.233328 45 H 3.312152 1.090551 2.180856 2.756620 4.192752 46 H 5.999110 4.214095 2.776107 2.167617 1.091814 47 H 6.795987 4.718351 3.511371 2.173253 1.092585 48 H 5.799672 4.243670 2.823010 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736590 6.614953 5.704188 0.000000 20 C 3.596192 2.537574 1.474788 4.229500 0.000000 21 C 4.717047 3.035906 2.503715 3.720471 1.399704 22 C 5.972914 4.412313 3.775664 2.453975 2.420679 23 C 6.317338 5.203706 4.268155 1.436046 2.793456 24 C 5.537444 4.938051 3.764285 2.455227 2.420246 25 C 4.154597 3.755566 2.486372 3.722111 1.399242 26 C 3.866636 6.242938 5.753666 10.278329 6.758715 27 C 4.884784 7.246044 6.565727 10.526853 7.380037 28 C 6.140778 8.539154 7.919684 11.864971 8.761946 29 C 6.585649 8.989621 8.556583 12.904594 9.549832 30 C 5.872363 8.207763 7.956099 12.711691 9.085128 31 C 4.525012 6.841374 6.597614 11.465421 7.750609 32 H 6.780022 7.966904 7.062522 8.828876 7.132746 33 H 5.700984 7.616103 7.188849 11.217007 8.037693 34 H 2.481467 4.224680 3.204923 7.087586 3.796198 35 H 2.119682 4.264085 4.328119 9.794122 5.699112 36 H 3.490837 1.079674 2.207518 6.609678 2.938113 37 H 4.822422 2.754802 2.728489 4.585925 2.160050 38 H 6.860750 5.079422 4.649799 2.673079 3.404079 39 H 6.179342 5.874714 4.633345 2.675293 3.403526 40 H 3.775074 4.020380 2.684437 4.596281 2.149502 41 H 4.907960 7.152625 6.297681 9.772813 6.925313 42 H 7.651336 10.057703 9.634829 13.924531 10.622261 43 H 6.514102 8.762514 8.651961 13.599461 9.855857 44 H 3.363612 5.099496 4.955999 9.799465 6.064730 45 H 2.570050 3.919308 3.501419 8.039241 4.420373 46 H 2.772233 4.812531 4.207008 8.592383 5.106197 47 H 2.698703 4.503842 4.416063 9.461395 5.608328 48 H 3.440160 5.718014 5.414208 10.252390 6.540132 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408520 1.386191 0.000000 26 C 8.012322 9.052143 9.014311 7.922923 6.718114 27 C 8.692143 9.598381 9.362283 8.158998 7.080243 28 C 10.075374 10.982269 10.724394 9.501490 8.446406 29 C 10.825148 11.831697 11.701232 10.534185 9.397792 30 C 10.295010 11.401540 11.433198 10.360111 9.134937 31 C 8.937168 10.067617 10.158344 9.135133 7.878162 32 H 7.880193 8.311864 8.044847 7.305124 6.819240 33 H 9.037141 9.991900 10.049971 9.160493 8.115454 34 H 5.110737 5.994690 5.835176 4.726561 3.549364 35 H 6.792852 8.061731 8.388439 7.536650 6.163744 36 H 2.942330 4.260800 5.270697 5.277384 4.277882 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405552 3.871895 39 H 3.871037 3.405686 2.155060 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256303 9.047663 8.679519 7.423651 6.446592 42 H 11.903501 12.899099 12.741057 11.554602 10.439819 43 H 11.018195 12.176880 12.292358 11.266020 10.008219 44 H 7.000152 8.154194 8.478696 7.726738 6.501428 45 H 5.336875 6.428475 6.730355 6.030506 4.854735 46 H 6.465621 7.451446 7.321040 6.159145 4.928332 47 H 6.815413 7.970561 8.111160 7.135686 5.820616 48 H 7.845770 8.947521 8.940212 7.825698 6.543634 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588997 5.528972 6.322451 7.096283 7.144182 33 H 3.023797 3.480606 3.855693 3.864049 3.446805 34 H 3.197692 3.607133 4.991969 5.875994 5.636103 35 H 2.754824 4.036848 4.995664 5.051042 4.095083 36 H 7.296103 8.320882 9.608740 10.028326 9.201682 37 H 8.305313 9.125406 10.493555 11.128379 10.474045 38 H 10.022495 10.613276 11.997763 12.816793 12.340957 39 H 8.154234 8.206737 9.497228 10.623156 10.590182 40 H 5.914905 6.162772 7.507610 8.508305 8.336444 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742115 3.978625 4.912102 4.969486 4.043571 45 H 3.460851 4.470146 5.690297 6.118078 5.425896 46 H 3.332959 3.680899 4.777375 5.484315 5.256254 47 H 4.013245 4.746116 5.673325 5.998710 5.435547 48 H 2.670725 3.206775 3.962166 4.280351 3.887629 31 32 33 34 35 31 C 0.000000 32 H 6.439401 0.000000 33 H 2.994061 4.160184 0.000000 34 H 4.436749 4.953770 4.880485 0.000000 35 H 2.819291 7.126000 4.743083 3.509943 0.000000 36 H 7.838009 8.775783 8.548822 5.263600 5.209432 37 H 9.094857 8.332750 9.212044 5.639296 6.803575 38 H 10.992844 9.053355 10.825956 7.014370 8.929201 39 H 9.440661 7.360920 9.436457 5.011183 8.075680 40 H 7.137028 6.476269 7.538024 2.776204 5.624051 41 H 3.366583 5.174926 4.046682 3.163917 4.519901 42 H 3.386850 7.860393 4.626213 6.928846 6.059037 43 H 2.134960 7.939603 3.984816 6.557968 4.567214 44 H 2.809856 5.157838 2.720565 3.624608 2.575058 45 H 4.109248 4.588648 3.807006 2.528594 3.066306 46 H 4.263250 7.366496 6.151081 2.671090 3.060888 47 H 4.439928 8.572583 6.761852 3.919015 2.516866 48 H 3.085718 7.837850 5.633251 3.762639 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338260 0.000000 38 H 4.727923 2.459890 0.000000 39 H 6.287896 4.955361 4.299528 0.000000 40 H 4.742982 4.295670 4.955472 2.474565 0.000000 41 H 8.228336 8.801320 10.084834 7.368846 5.484616 42 H 11.092427 12.211520 13.888538 11.603243 9.530782 43 H 9.706872 11.113062 13.084253 11.548865 9.251645 44 H 5.990032 6.998980 8.950064 8.253360 6.082933 45 H 4.825402 5.436177 7.239984 6.608357 4.563931 46 H 5.823897 6.904151 8.479700 6.379547 4.038256 47 H 5.396292 7.008745 8.906547 7.545439 5.146860 48 H 6.716035 8.127198 9.938998 8.087329 5.699854 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460323 5.965942 4.524016 0.000000 45 H 4.538977 7.172949 6.080322 1.773376 0.000000 46 H 3.519510 6.445629 6.091328 4.761696 4.401846 47 H 4.914013 6.919832 6.017106 4.919075 4.847797 48 H 3.562763 5.182937 4.587415 4.429215 4.751765 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729501 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5818031116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5393523144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000003 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3604 3438. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2931 902. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000137 0.000000125 0.000000064 2 9 0.000000259 0.000001075 0.000000693 3 9 -0.000000198 0.000000743 -0.000000004 4 8 0.000000026 0.000000171 -0.000000003 5 7 0.000000566 0.000000281 0.000000227 6 7 0.000000247 -0.000000831 0.000000284 7 7 0.000000399 -0.000000032 0.000000781 8 7 0.000000017 -0.000000298 -0.000000220 9 7 0.000000097 -0.000001765 -0.000001352 10 6 0.000000882 -0.000000293 0.000000228 11 6 0.000000473 0.000000008 0.000000694 12 6 0.000000318 0.000000127 0.000000566 13 6 -0.000000072 0.000000145 0.000000196 14 6 -0.000000287 0.000000842 0.000000150 15 6 -0.000000609 0.000000606 -0.000000422 16 6 -0.000000085 0.000000689 0.000000199 17 6 0.000000091 -0.000000095 0.000000002 18 6 -0.000000100 -0.000000328 -0.000000257 19 6 -0.000000402 -0.000002284 -0.000000714 20 6 -0.000000159 -0.000000689 -0.000000577 21 6 -0.000000102 -0.000000934 -0.000000324 22 6 -0.000000169 -0.000001248 -0.000000383 23 6 -0.000000086 -0.000001289 -0.000000910 24 6 -0.000000109 -0.000001172 -0.000001162 25 6 -0.000000268 -0.000000732 -0.000000774 26 6 -0.000000056 0.000000778 0.000000074 27 6 -0.000000417 0.000000723 0.000000298 28 6 -0.000000166 0.000000978 0.000000172 29 6 -0.000000210 0.000001079 0.000000502 30 6 -0.000000080 0.000001222 0.000000768 31 6 0.000000318 0.000000850 0.000000499 32 1 0.000000679 -0.000000860 0.000000446 33 1 0.000000583 0.000000347 0.000001075 34 1 -0.000000178 -0.000000073 -0.000000120 35 1 0.000000109 0.000000646 0.000000352 36 1 0.000000003 -0.000000223 -0.000000076 37 1 0.000000197 -0.000000871 -0.000000276 38 1 0.000000094 -0.000001510 -0.000000600 39 1 -0.000000295 -0.000001186 -0.000001062 40 1 -0.000000289 -0.000000560 -0.000000631 41 1 -0.000000216 0.000000415 -0.000000094 42 1 -0.000000097 0.000001404 0.000000489 43 1 0.000000109 0.000001464 0.000000833 44 1 0.000000488 0.000000269 0.000000784 45 1 0.000000232 -0.000000119 0.000000217 46 1 -0.000000456 0.000000526 -0.000000358 47 1 -0.000000462 0.000000920 -0.000000220 48 1 -0.000000481 0.000000959 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002284 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000672 RMS 0.000000132 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 22 23 24 25 26 27 28 29 30 21 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= 2.27D-12 DEPred=-1.36D-10 R=-1.68D-02 Trust test=-1.68D-02 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00067 0.00276 0.00319 0.00689 Eigenvalues --- 0.00733 0.00810 0.01005 0.01145 0.01364 Eigenvalues --- 0.01618 0.01788 0.01862 0.01959 0.01988 Eigenvalues --- 0.02055 0.02094 0.02134 0.02149 0.02162 Eigenvalues --- 0.02199 0.02206 0.02226 0.02229 0.02269 Eigenvalues --- 0.02297 0.02349 0.02447 0.02549 0.02784 Eigenvalues --- 0.02803 0.02943 0.03022 0.03863 0.03986 Eigenvalues --- 0.04618 0.04901 0.05083 0.05419 0.05605 Eigenvalues --- 0.05834 0.06218 0.06435 0.07053 0.07338 Eigenvalues --- 0.08112 0.08297 0.08750 0.09258 0.10953 Eigenvalues --- 0.12751 0.13025 0.14269 0.14384 0.14898 Eigenvalues --- 0.15211 0.15564 0.15612 0.15818 0.15879 Eigenvalues --- 0.15971 0.15992 0.16035 0.16479 0.16965 Eigenvalues --- 0.17505 0.17958 0.18673 0.20386 0.20936 Eigenvalues --- 0.21173 0.21998 0.22109 0.22651 0.22728 Eigenvalues --- 0.23432 0.23508 0.24169 0.24219 0.24512 Eigenvalues --- 0.25028 0.25656 0.25870 0.26489 0.26791 Eigenvalues --- 0.28621 0.29580 0.30205 0.30659 0.31781 Eigenvalues --- 0.32137 0.32743 0.33479 0.34417 0.34528 Eigenvalues --- 0.34641 0.34798 0.34936 0.35192 0.35278 Eigenvalues --- 0.35484 0.35536 0.35607 0.35627 0.35798 Eigenvalues --- 0.35872 0.36006 0.36304 0.37471 0.37784 Eigenvalues --- 0.38151 0.39515 0.40331 0.41764 0.42525 Eigenvalues --- 0.42910 0.43998 0.44463 0.45189 0.46048 Eigenvalues --- 0.46782 0.47125 0.47244 0.47612 0.48024 Eigenvalues --- 0.48723 0.49889 0.50468 0.51918 0.52615 Eigenvalues --- 0.53825 0.54475 0.56027 0.56966 0.59885 Eigenvalues --- 0.65819 0.67351 1.27244 Eigenvalue 1 is 7.06D-08 Eigenvector: D19 D18 D73 D74 D16 1 0.32679 0.31728 0.29284 0.27784 0.25833 D15 D17 D75 D76 D14 1 0.24882 0.24060 0.20542 0.19042 0.17214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-1.14125669D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.38193 0.13759 0.49421 -0.00665 -0.00707 Iteration 1 RMS(Cart)= 0.00004987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00001 0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83773 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54330 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 -0.00001 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 -0.00001 -0.00001 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 -0.00001 -0.00001 2.78694 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00001 0.00001 2.63339 R44 2.63562 0.00000 0.00000 0.00001 0.00001 2.63563 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61771 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 -0.00001 -0.00001 1.86623 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00001 0.00001 2.10773 A5 2.26041 0.00000 0.00000 -0.00001 -0.00001 2.26040 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00001 0.00001 2.14410 A14 2.20988 0.00000 0.00000 -0.00001 -0.00001 2.20988 A15 1.95482 0.00000 0.00000 0.00001 0.00001 1.95482 A16 1.90521 0.00000 0.00000 -0.00001 -0.00001 1.90519 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 -0.00001 -0.00001 1.92896 A19 1.91795 0.00000 0.00000 0.00001 0.00001 1.91796 A20 1.89844 0.00000 0.00000 0.00001 0.00000 1.89845 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91616 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91641 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90704 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 -0.00001 -0.00001 1.88482 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00001 0.00001 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 -0.00001 -0.00001 2.08164 A47 2.20847 0.00000 0.00000 0.00001 0.00001 2.20848 A48 2.11413 0.00000 0.00000 0.00001 0.00000 2.11413 A49 2.09037 0.00000 0.00000 -0.00001 -0.00001 2.09036 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09474 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 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0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.721974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989257 7.925637 6.668384 2 9 0 -2.028215 10.802308 2.837131 3 9 0 2.391121 9.503445 -0.018378 4 8 0 1.075350 8.397844 4.446952 5 7 0 1.119876 11.156120 5.091810 6 7 0 2.129512 10.893428 5.951654 7 7 0 2.733754 12.507471 4.485915 8 7 0 -0.506222 7.357891 6.483832 9 7 0 3.781015 4.284345 11.992012 10 6 0 3.068712 11.728306 5.548380 11 6 0 1.501707 12.113312 4.226176 12 6 0 -0.106917 10.393135 5.136773 13 6 0 -0.065870 9.168148 4.181994 14 6 0 -1.361314 8.310557 4.364286 15 6 0 -1.360248 7.092986 3.428869 16 6 0 -1.492470 7.854049 5.793662 17 6 0 -2.205971 7.240012 8.036200 18 6 0 -0.887114 7.011751 7.763681 19 6 0 2.993954 4.749215 11.278790 20 6 0 0.112622 6.436742 8.682857 21 6 0 -0.104860 6.412595 10.065349 22 6 0 0.834259 5.857726 10.919743 23 6 0 2.016932 5.323344 10.396727 24 6 0 2.249907 5.351687 9.017910 25 6 0 1.301822 5.905358 8.171675 26 6 0 0.050684 9.656677 2.740780 27 6 0 1.176492 9.341426 1.982428 28 6 0 1.295323 9.822005 0.688317 29 6 0 0.327005 10.619159 0.100287 30 6 0 -0.801729 10.940537 0.845813 31 6 0 -0.918471 10.458252 2.137919 32 1 0 4.028409 11.781812 6.042026 33 1 0 0.857818 12.485191 3.442074 34 1 0 0.938952 7.978524 5.313721 35 1 0 -2.220432 8.942258 4.126644 36 1 0 -2.753881 7.027166 8.941840 37 1 0 -1.006091 6.846734 10.484575 38 1 0 0.661414 5.844263 11.989750 39 1 0 3.168361 4.939421 8.615968 40 1 0 1.476630 5.924723 7.102457 41 1 0 1.956741 8.728747 2.413432 42 1 0 0.456173 10.978289 -0.913418 43 1 0 -1.591076 11.560438 0.437675 44 1 0 -0.943934 11.045943 4.885492 45 1 0 -0.221651 10.056392 6.167667 46 1 0 -0.473689 6.482234 3.610682 47 1 0 -2.250311 6.481981 3.596807 48 1 0 -1.354185 7.413423 2.384638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886444 0.000000 3 F 8.726439 5.419549 0.000000 4 O 4.656047 4.243240 4.784640 0.000000 5 N 5.459540 3.888347 5.519187 2.833004 0.000000 6 N 5.960141 5.195695 6.135289 3.098923 1.351925 7 N 7.649133 5.320002 5.424963 4.431801 2.190402 8 N 2.553793 5.242032 7.434832 2.780603 4.359869 9 N 9.350754 12.650804 13.168913 9.009408 10.095332 10 C 7.239730 5.846966 6.033070 4.034676 2.081782 11 C 6.608311 4.013543 5.061492 3.746362 1.345859 12 C 4.091732 3.024428 5.797183 2.419669 1.445402 13 C 4.033877 2.886162 4.877741 1.402125 2.487125 14 C 2.847320 2.997629 5.891646 2.439628 3.844844 15 C 3.720408 3.815154 5.636186 2.944704 5.042364 16 C 1.735118 4.209552 7.182103 2.950092 4.268562 17 C 1.718877 6.304907 9.546340 4.999034 5.921704 18 C 2.540447 6.319915 8.804306 4.095511 5.323786 19 C 8.194164 11.537925 12.271598 7.979195 9.101611 20 C 3.987049 7.603542 9.503037 4.766095 6.015206 21 C 4.706210 8.672716 10.838119 6.074578 6.981195 22 C 6.080262 9.898043 11.634327 6.957539 7.881583 23 C 6.762721 10.174956 11.228876 6.763057 7.935245 24 C 6.292402 9.285129 9.945428 5.617144 7.098074 25 C 4.975417 7.970359 9.011647 4.487465 6.090088 26 C 5.259641 2.375622 3.621336 2.354915 2.986443 27 C 6.427761 3.624202 2.346231 2.640919 3.600635 28 C 7.597042 4.077291 1.342264 4.025414 4.604497 29 C 7.835340 3.615373 2.349357 4.938396 5.082546 30 C 6.912108 2.342803 3.606432 4.791337 4.665569 31 C 5.588149 1.356026 4.063824 3.681336 3.656139 32 H 8.031815 6.921956 6.678335 4.766137 3.123133 33 H 6.782227 3.395179 4.818356 4.214678 2.134651 34 H 4.155567 4.786578 5.732841 0.972483 3.190468 35 H 2.843424 2.271469 6.225958 3.355766 4.121940 36 H 2.455861 7.214275 10.624901 6.061831 6.846677 37 H 4.433993 8.670334 11.353906 6.572004 7.223051 38 H 6.780593 10.751127 12.671884 7.974078 8.718233 39 H 7.115253 9.735132 9.797262 5.807071 7.433930 40 H 4.912864 7.366667 8.021835 3.650899 5.615825 41 H 6.573622 4.512101 2.588927 2.240881 3.710281 42 H 8.869802 4.502197 2.592351 5.981274 6.044410 43 H 7.347682 2.554064 4.505230 5.760741 5.401269 44 H 4.135017 2.330409 6.127792 3.358907 2.077021 45 H 3.528524 3.861675 6.737914 2.719164 2.041217 46 H 4.214384 4.655961 5.523127 2.601621 5.155424 47 H 3.473438 4.392227 6.613750 3.931068 5.953215 48 H 4.613709 3.484768 4.916298 3.335395 5.239994 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441883 6.403693 0.000000 9 N 9.104579 11.182935 7.626738 0.000000 10 C 1.319753 1.359458 5.723264 9.871186 0.000000 11 C 2.204434 1.319381 5.634077 11.260381 2.086135 12 C 2.432270 3.600478 3.344655 9.971340 3.469397 13 C 3.305751 4.368219 2.961317 9.982306 4.271653 14 C 4.623508 5.865020 2.476132 10.041720 5.719110 15 C 5.743363 6.869850 3.183133 10.375378 6.752348 16 C 4.730913 6.420710 1.301996 8.886618 5.989525 17 C 6.040628 8.046833 2.304970 7.760697 7.359097 18 C 5.239360 7.352372 1.379459 6.863596 6.542325 19 C 8.177836 10.315105 6.484447 1.159420 9.030554 20 C 5.602621 7.831884 2.463167 5.388917 6.823786 21 C 6.480183 8.737009 3.725847 4.831305 7.663638 22 C 7.191514 9.445704 4.870799 3.508370 8.264867 23 C 7.127214 9.330767 5.080987 2.595466 8.101620 24 C 6.334612 8.484004 4.247664 3.511238 7.305432 25 C 5.522174 7.695658 2.868395 4.834155 6.626485 26 C 4.020048 4.286186 4.427754 11.329723 4.613324 27 C 4.367117 4.326240 5.198901 11.513009 4.689745 28 C 5.435672 4.868528 6.550223 12.830350 5.513538 29 C 6.128845 5.347139 7.216632 13.909464 6.199103 30 C 5.887614 5.310863 6.686549 13.767504 6.141256 31 C 4.901443 4.801159 5.354358 12.542146 5.398324 32 H 2.098381 2.150393 6.350523 9.574735 1.080540 33 H 3.232477 2.146914 6.115726 12.202475 3.146022 34 H 3.212640 4.941451 1.960324 8.143946 4.318773 35 H 5.104874 6.114227 3.317390 10.935152 6.144789 36 H 6.909177 8.944448 3.347112 7.715664 8.216987 37 H 6.837771 9.056175 4.064123 5.635121 8.049832 38 H 8.006746 10.246974 5.828342 3.487874 9.050320 39 H 6.605148 8.632590 4.888513 3.493156 7.450435 40 H 5.141852 7.194389 2.523563 5.648785 6.215421 41 H 4.151470 4.379234 4.951120 10.715870 4.479032 42 H 7.066575 6.056284 8.291730 14.913537 7.010187 43 H 6.685180 5.999106 7.442737 14.673227 6.918172 44 H 3.256690 3.977576 4.043268 10.887928 4.123878 45 H 2.505047 4.191718 2.731821 9.124738 3.742366 46 H 5.631646 6.881657 3.003802 9.652974 6.620011 47 H 6.647482 7.870067 3.484822 10.568158 7.721695 48 H 6.080311 6.861191 4.186349 11.334154 6.941865 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.336651 1.553667 0.000000 14 C 4.762028 2.550957 1.564247 0.000000 15 C 5.833537 3.921576 2.559083 1.535410 0.000000 16 C 5.437227 2.966179 2.521809 1.506226 2.487759 17 C 7.211949 4.770208 4.811719 3.916945 4.686615 18 C 6.651792 4.352369 4.260631 3.669830 4.361313 19 C 10.305149 8.899079 8.902472 8.914140 9.277586 20 C 7.349490 5.317514 5.267846 4.932923 5.495852 21 C 8.317161 6.335263 6.496803 6.138653 6.788357 22 C 9.185950 7.409351 7.560845 7.335594 7.902842 23 C 9.189386 7.607932 7.598913 7.531688 7.942796 24 C 8.321063 6.784838 6.581358 6.591816 6.877697 25 C 7.358370 5.597796 5.332348 5.231968 5.566982 26 C 3.216664 2.511572 1.526219 2.538021 3.006111 27 C 3.580994 3.564144 2.532109 3.629930 3.685474 28 C 4.220086 4.699067 3.806068 4.780684 4.691506 29 C 4.542617 5.060194 4.349726 5.134369 5.134216 30 C 4.255357 4.381181 3.848760 4.428270 4.667737 31 C 3.599625 3.107408 2.563111 3.124966 3.631354 32 H 3.129125 4.455202 5.201353 6.626729 7.606004 33 H 1.080603 2.859968 3.521854 4.816907 5.830597 34 H 4.312298 2.637327 1.925013 2.510557 3.102122 35 H 4.890788 2.755422 2.167078 1.092522 2.155600 36 H 8.137346 5.728412 5.870719 4.953821 5.686774 37 H 8.555318 6.479542 6.781999 6.302928 7.068879 38 H 10.013998 8.261105 8.516936 8.265696 8.884543 39 H 8.573956 7.250878 6.928384 7.068190 7.214717 40 H 6.824387 5.132080 4.629063 4.609091 4.786227 41 H 3.866312 3.800718 2.722469 3.871718 3.835263 42 H 5.366269 6.104448 5.432528 6.186615 6.103312 43 H 4.921759 5.064272 4.697790 5.102234 5.381324 44 H 2.748660 1.090825 2.189069 2.815706 4.233313 45 H 3.312140 1.090551 2.180858 2.756621 4.192755 46 H 5.999172 4.214098 2.776121 2.167616 1.091815 47 H 6.796002 4.718344 3.511370 2.173253 1.092586 48 H 5.799684 4.243656 2.822996 2.173455 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432098 0.000000 18 C 2.226409 1.365926 0.000000 19 C 7.736577 6.614960 5.704187 0.000000 20 C 3.596182 2.537574 1.474785 4.229503 0.000000 21 C 4.717050 3.035907 2.503714 3.720474 1.399702 22 C 5.972912 4.412316 3.775662 2.453975 2.420677 23 C 6.317323 5.203712 4.268153 1.436048 2.793457 24 C 5.537416 4.938053 3.764279 2.455231 2.420246 25 C 4.154565 3.755565 2.486364 3.722115 1.399241 26 C 3.866637 6.242935 5.753663 10.278309 6.758705 27 C 4.884788 7.246043 6.565725 10.526820 7.380024 28 C 6.140781 8.539153 7.919681 11.864935 8.761933 29 C 6.585654 8.989622 8.556582 12.904565 9.549821 30 C 5.872371 8.207766 7.956101 12.711675 9.085123 31 C 4.525020 6.841377 6.597617 11.465413 7.750607 32 H 6.780053 7.966942 7.062574 8.828999 7.132822 33 H 5.700991 7.616081 7.188854 11.217064 8.037715 34 H 2.481461 4.224669 3.204914 7.087561 3.796181 35 H 2.119688 4.264092 4.328122 9.794112 5.699108 36 H 3.490834 1.079673 2.207513 6.609690 2.938113 37 H 4.822439 2.754800 2.728488 4.585927 2.160046 38 H 6.860755 5.079426 4.649798 2.673077 3.404077 39 H 6.179305 5.874716 4.633338 2.675298 3.403525 40 H 3.775024 4.020375 2.684425 4.596286 2.149499 41 H 4.907964 7.152623 6.297679 9.772772 6.925298 42 H 7.651340 10.057702 9.634827 13.924498 10.622249 43 H 6.514111 8.762520 8.651964 13.599450 9.855855 44 H 3.363608 5.099491 4.955998 9.799491 6.064736 45 H 2.570054 3.919302 3.501420 8.039267 4.420382 46 H 2.772218 4.812508 4.206983 8.592310 5.106152 47 H 2.698716 4.503864 4.416085 9.461378 5.608334 48 H 3.440163 5.718021 5.414204 10.252330 6.540106 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407962 1.399223 0.000000 24 C 2.787038 2.424273 1.398648 0.000000 25 C 2.412891 2.787967 2.408521 1.386192 0.000000 26 C 8.012339 9.052152 9.014290 7.922870 6.718063 27 C 8.692153 9.598379 9.362251 8.158936 7.080188 28 C 10.075382 10.982266 10.724360 9.501426 8.446350 29 C 10.825162 11.831702 11.701204 10.534126 9.397739 30 C 10.295033 11.401556 11.433182 10.360062 9.134889 31 C 8.937194 10.067637 10.158335 9.135091 7.878119 32 H 7.880325 8.312010 8.044953 7.305167 6.819266 33 H 9.037198 9.991966 10.050015 9.160499 8.115447 34 H 5.110738 5.994683 5.835149 4.726509 3.549309 35 H 6.792868 8.061741 8.388429 7.536618 6.163710 36 H 2.942325 4.260802 5.270708 5.277395 4.277889 37 H 1.084640 2.134104 3.386311 3.871407 3.400318 38 H 2.147905 1.083961 2.155576 3.405550 3.871892 39 H 3.871036 3.405685 2.155060 1.084010 2.148114 40 H 3.393797 3.871537 3.392019 2.143661 1.083586 41 H 8.256306 9.047654 8.679481 7.423584 6.446535 42 H 11.903514 12.899101 12.741026 11.554540 10.439764 43 H 11.018222 12.176901 12.292346 11.265974 10.008174 44 H 7.000206 8.154247 8.478713 7.726710 6.501388 45 H 5.336929 6.428527 6.730374 6.030483 4.854699 46 H 6.465571 7.451383 7.320971 6.159076 4.928274 47 H 6.815410 7.970549 8.111147 7.135676 5.820616 48 H 7.845750 8.947485 8.940158 7.825633 6.543580 26 27 28 29 30 26 C 0.000000 27 C 1.393528 0.000000 28 C 2.406047 1.385569 0.000000 29 C 2.823991 2.428309 1.385234 0.000000 30 C 2.442499 2.786109 2.381920 1.390371 0.000000 31 C 1.394713 2.379147 2.721587 2.393542 1.384112 32 H 5.588982 5.528946 6.322405 7.096225 7.144130 33 H 3.023867 3.480715 3.855794 3.864113 3.446827 34 H 3.197693 3.607138 4.991972 5.875996 5.636106 35 H 2.754811 4.036841 4.995656 5.051037 4.095080 36 H 7.296100 8.320880 9.608737 10.028327 9.201686 37 H 8.305355 9.125441 10.493590 11.128422 10.474097 38 H 10.022522 10.613291 11.997777 12.816816 12.340993 39 H 8.154155 8.206647 9.497134 10.623067 10.590104 40 H 5.914815 6.162682 7.507522 8.508217 8.336361 41 H 2.145055 1.081633 2.146791 3.402990 3.867635 42 H 3.906948 3.403543 2.146327 1.083170 2.163016 43 H 3.409395 3.869070 3.378797 2.163070 1.083478 44 H 2.742101 3.978613 4.912084 4.969468 4.043555 45 H 3.460852 4.470146 5.690292 6.118074 5.425895 46 H 3.332985 3.680936 4.777415 5.484354 5.256289 47 H 4.013235 4.746117 5.673323 5.998704 5.435538 48 H 2.670708 3.206757 3.962154 4.280351 3.887637 31 32 33 34 35 31 C 0.000000 32 H 6.439369 0.000000 33 H 2.994078 4.160185 0.000000 34 H 4.436754 4.953804 4.880542 0.000000 35 H 2.819284 7.125992 4.743061 3.509934 0.000000 36 H 7.838012 8.775821 8.548792 5.263587 5.209440 37 H 9.094911 8.332913 9.212121 5.639315 6.803612 38 H 10.992884 9.053539 10.826046 7.014375 8.929224 39 H 9.440593 7.360922 9.436442 5.011113 8.075632 40 H 7.136949 6.476232 7.537976 2.776108 5.623990 41 H 3.366591 5.174911 4.046802 3.163923 4.519895 42 H 3.386848 7.860326 4.626271 6.928847 6.059031 43 H 2.134957 7.939544 3.984804 6.557970 4.567214 44 H 2.809837 5.157835 2.720514 3.624596 2.575032 45 H 4.109248 4.588667 3.806991 2.528588 3.066300 46 H 4.263283 7.366536 6.151165 2.671101 3.060890 47 H 4.439919 8.572609 6.761874 3.919035 2.516860 48 H 3.085725 7.837833 5.633290 3.762625 2.474330 36 37 38 39 40 36 H 0.000000 37 H 2.338237 0.000000 38 H 4.727922 2.459893 0.000000 39 H 6.287910 4.955359 4.299526 0.000000 40 H 4.742988 4.295664 4.955469 2.474568 0.000000 41 H 8.228332 8.801346 10.084839 7.368750 5.484525 42 H 11.092427 12.211561 13.888560 11.603150 9.530694 43 H 9.706879 11.113119 13.084296 11.548792 9.251564 44 H 5.990029 6.999068 8.950145 8.253304 6.082842 45 H 4.825395 5.436262 7.240061 6.608309 4.563845 46 H 5.823871 6.904109 8.479637 6.379474 4.038200 47 H 5.396313 7.008743 8.906532 7.545427 5.146864 48 H 6.716044 8.127194 9.938967 8.087248 5.699786 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950666 2.521027 0.000000 44 H 4.460313 5.965923 4.523999 0.000000 45 H 4.538977 7.172943 6.080320 1.773381 0.000000 46 H 3.519549 6.445668 6.091362 4.761692 4.401852 47 H 4.914023 6.919824 6.017095 4.919053 4.847804 48 H 3.562743 5.182937 4.587431 4.429197 4.751761 46 47 48 46 H 0.000000 47 H 1.776676 0.000000 48 H 1.773575 1.771999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327624 0.0729500 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5818577699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5394069853 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000089 0.000000 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1367 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3673 3513. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000056 -0.000001782 -0.000001800 2 9 0.000000464 0.000000420 0.000000454 3 9 -0.000000529 0.000001352 0.000000129 4 8 -0.000001520 0.000001074 0.000001268 5 7 -0.000000054 -0.000001096 0.000000829 6 7 -0.000000762 -0.000000727 0.000000956 7 7 -0.000001531 -0.000000115 0.000001348 8 7 -0.000001653 -0.000000074 -0.000001628 9 7 0.000000691 -0.000001407 -0.000001363 10 6 0.000001780 -0.000000205 -0.000000872 11 6 0.000003799 0.000001404 -0.000000965 12 6 -0.000000373 0.000003787 0.000000974 13 6 0.000002896 -0.000001801 -0.000000692 14 6 -0.000002212 0.000001270 -0.000000304 15 6 0.000000274 0.000000059 -0.000000546 16 6 -0.000000182 0.000004121 -0.000000570 17 6 -0.000000607 0.000001665 0.000001569 18 6 0.000000981 -0.000002291 -0.000001368 19 6 -0.000002344 -0.000002482 -0.000001467 20 6 0.000000430 -0.000000885 -0.000000189 21 6 0.000000673 -0.000001739 0.000001469 22 6 -0.000000905 -0.000000993 -0.000000120 23 6 0.000000750 -0.000001062 -0.000000921 24 6 -0.000000407 -0.000001220 -0.000001637 25 6 0.000002137 -0.000001554 -0.000000669 26 6 0.000000238 0.000003136 -0.000001613 27 6 -0.000003524 0.000001303 0.000002966 28 6 0.000002618 -0.000000900 -0.000000712 29 6 -0.000001301 0.000001509 0.000000263 30 6 -0.000001215 0.000001711 0.000001785 31 6 0.000003784 -0.000001864 0.000001831 32 1 0.000000047 -0.000001172 0.000000281 33 1 0.000000568 -0.000000439 0.000001583 34 1 0.000000725 -0.000000173 -0.000001563 35 1 -0.000000384 -0.000000450 0.000000995 36 1 -0.000000610 -0.000000015 0.000000487 37 1 -0.000000178 -0.000000659 0.000000372 38 1 0.000000023 -0.000001204 -0.000000546 39 1 -0.000000358 -0.000001190 -0.000001158 40 1 -0.000000091 -0.000001002 -0.000000095 41 1 -0.000000787 0.000000568 -0.000000493 42 1 0.000000227 0.000001672 -0.000000454 43 1 -0.000000198 0.000001815 0.000000453 44 1 0.000000842 -0.000000797 0.000002145 45 1 0.000000002 -0.000000436 -0.000000173 46 1 -0.000001142 0.000000910 -0.000000593 47 1 -0.000000355 0.000001012 -0.000000154 48 1 -0.000000671 0.000000947 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004121 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 0.000004193 RMS 0.000000782 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 22 23 24 25 26 27 28 29 30 21 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= 3.99D-10 DEPred=-2.72D-11 R=-1.47D+01 Trust test=-1.47D+01 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00094 0.00210 0.00410 0.00581 Eigenvalues --- 0.00706 0.00787 0.00963 0.01143 0.01452 Eigenvalues --- 0.01622 0.01668 0.01769 0.01890 0.01997 Eigenvalues --- 0.02036 0.02074 0.02138 0.02147 0.02168 Eigenvalues --- 0.02180 0.02199 0.02218 0.02244 0.02257 Eigenvalues --- 0.02295 0.02320 0.02358 0.02442 0.02604 Eigenvalues --- 0.02729 0.03129 0.03312 0.03476 0.04240 Eigenvalues --- 0.04488 0.04776 0.05153 0.05505 0.05601 Eigenvalues --- 0.05752 0.05927 0.06158 0.06675 0.07051 Eigenvalues --- 0.07397 0.07919 0.08218 0.08822 0.11438 Eigenvalues --- 0.12908 0.13017 0.14257 0.14491 0.15117 Eigenvalues --- 0.15329 0.15378 0.15726 0.15871 0.15921 Eigenvalues --- 0.15976 0.16013 0.16051 0.16469 0.17409 Eigenvalues --- 0.17830 0.18576 0.18952 0.19886 0.20445 Eigenvalues --- 0.21144 0.21707 0.21954 0.22082 0.22500 Eigenvalues --- 0.23081 0.23523 0.23919 0.24090 0.24446 Eigenvalues --- 0.24773 0.25115 0.25351 0.25960 0.26947 Eigenvalues --- 0.27611 0.28571 0.29779 0.30096 0.30655 Eigenvalues --- 0.32094 0.33147 0.33447 0.34228 0.34471 Eigenvalues --- 0.34653 0.34702 0.34756 0.35201 0.35429 Eigenvalues --- 0.35469 0.35509 0.35611 0.35681 0.35714 Eigenvalues --- 0.35917 0.36066 0.36101 0.36650 0.37117 Eigenvalues --- 0.37433 0.38497 0.39848 0.41323 0.42074 Eigenvalues --- 0.42733 0.43200 0.43796 0.44609 0.45883 Eigenvalues --- 0.45907 0.46995 0.47399 0.47814 0.48054 Eigenvalues --- 0.49351 0.49807 0.50037 0.50866 0.51258 Eigenvalues --- 0.52378 0.53924 0.53998 0.55749 0.58934 Eigenvalues --- 0.64179 0.66627 1.26061 Eigenvalue 1 is 1.42D-07 Eigenvector: D19 D18 D17 D16 D15 1 0.39028 0.38127 0.33921 0.26999 0.26098 D14 D73 D75 D74 D50 1 0.21892 -0.14858 -0.14411 -0.14300 -0.14012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-3.07401936D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01312 0.21424 0.12797 0.50758 0.13709 Iteration 1 RMS(Cart)= 0.00004465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 -0.00001 0.00000 -0.00001 2.64963 R6 1.83773 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54330 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00001 0.00000 0.00001 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00001 0.00000 0.00001 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00001 0.00000 0.00001 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.692921D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989262 7.925576 6.668353 2 9 0 -2.028228 10.802302 2.837145 3 9 0 2.391104 9.503494 -0.018391 4 8 0 1.075351 8.397857 4.446937 5 7 0 1.119881 11.156109 5.091823 6 7 0 2.129497 10.893418 5.951690 7 7 0 2.733796 12.507413 4.485922 8 7 0 -0.506218 7.357873 6.483810 9 7 0 3.781036 4.284441 11.992057 10 6 0 3.068722 11.728264 5.548409 11 6 0 1.501749 12.113271 4.226169 12 6 0 -0.106919 10.393138 5.136782 13 6 0 -0.065872 9.168156 4.181988 14 6 0 -1.361316 8.310557 4.364272 15 6 0 -1.360244 7.092995 3.428843 16 6 0 -1.492467 7.854037 5.793644 17 6 0 -2.205970 7.239968 8.036175 18 6 0 -0.887109 7.011715 7.763656 19 6 0 2.993951 4.749267 11.278832 20 6 0 0.112627 6.436722 8.682847 21 6 0 -0.104846 6.412640 10.065344 22 6 0 0.834270 5.857794 10.919756 23 6 0 2.016928 5.323366 10.396753 24 6 0 2.249894 5.351640 9.017933 25 6 0 1.301816 5.905292 8.171680 26 6 0 0.050679 9.656698 2.740778 27 6 0 1.176480 9.341456 1.982420 28 6 0 1.295306 9.822041 0.688309 29 6 0 0.326979 10.619195 0.100289 30 6 0 -0.801752 10.940562 0.845824 31 6 0 -0.918481 10.458265 2.137927 32 1 0 4.028411 11.781759 6.042069 33 1 0 0.857878 12.485137 3.442048 34 1 0 0.938957 7.978513 5.313694 35 1 0 -2.220443 8.942249 4.126642 36 1 0 -2.753883 7.027116 8.941814 37 1 0 -1.006063 6.846819 10.484559 38 1 0 0.661434 5.844389 11.989765 39 1 0 3.168338 4.939339 8.616004 40 1 0 1.476619 5.924604 7.102461 41 1 0 1.956731 8.728774 2.413414 42 1 0 0.456143 10.978332 -0.913416 43 1 0 -1.591106 11.560461 0.437693 44 1 0 -0.943940 11.045946 4.885524 45 1 0 -0.221647 10.056375 6.167670 46 1 0 -0.473669 6.482260 3.610628 47 1 0 -2.250290 6.481969 3.596796 48 1 0 -1.354215 7.413444 2.384616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886440 0.000000 3 F 8.726437 5.419547 0.000000 4 O 4.656051 4.243228 4.784642 0.000000 5 N 5.459565 3.888360 5.519188 2.832986 0.000000 6 N 5.960150 5.195706 6.135324 3.098924 1.351925 7 N 7.649159 5.320032 5.424925 4.431750 2.190402 8 N 2.553792 5.242020 7.434836 2.780607 4.359865 9 N 9.350755 12.650789 13.168952 9.009426 10.095285 10 C 7.239744 5.846987 6.033078 4.034647 2.081782 11 C 6.608346 4.013572 5.061440 3.746312 1.345860 12 C 4.091756 3.024429 5.797189 2.419667 1.445402 13 C 4.033885 2.886153 4.877742 1.402122 2.487121 14 C 2.847316 2.997612 5.891646 2.439631 3.844845 15 C 3.720391 3.815137 5.636181 2.944708 5.042362 16 C 1.735117 4.209536 7.182102 2.950093 4.268559 17 C 1.718878 6.304897 9.546343 4.999040 5.921710 18 C 2.540449 6.319906 8.804312 4.095518 5.323787 19 C 8.194163 11.537920 12.271648 7.979225 9.101585 20 C 3.987053 7.603537 9.503057 4.766111 6.015199 21 C 4.706207 8.672680 10.838120 6.074573 6.981143 22 C 6.080259 9.898012 11.634342 6.957544 7.881530 23 C 6.762722 10.174954 11.228922 6.763088 7.935229 24 C 6.292410 9.285159 9.945500 5.617205 7.098107 25 C 4.975429 7.970393 9.011707 4.487525 6.090131 26 C 5.259646 2.375615 3.621336 2.354912 2.986442 27 C 6.427759 3.624193 2.346234 2.640919 3.600633 28 C 7.597041 4.077289 1.342263 4.025415 4.604503 29 C 7.835337 3.615372 2.349359 4.938396 5.082557 30 C 6.912104 2.342801 3.606434 4.791334 4.665581 31 C 5.588149 1.356026 4.063822 3.681328 3.656147 32 H 8.031819 6.921975 6.678356 4.766109 3.123132 33 H 6.782266 3.395209 4.818259 4.214612 2.134648 34 H 4.155576 4.786571 5.732838 0.972481 3.190466 35 H 2.843413 2.271464 6.225967 3.355772 4.121955 36 H 2.455862 7.214263 10.624905 6.061837 6.846682 37 H 4.433986 8.670271 11.353882 6.571977 7.222965 38 H 6.780587 10.751076 12.671883 7.974069 8.718150 39 H 7.115265 9.735186 9.797366 5.807156 7.433993 40 H 4.912884 7.366736 8.021924 3.651000 5.615921 41 H 6.573620 4.512091 2.588928 2.240882 3.710276 42 H 8.869800 4.502199 2.592353 5.981275 6.044423 43 H 7.347676 2.554065 4.505233 5.760737 5.401285 44 H 4.135038 2.330428 6.127810 3.358909 2.077030 45 H 3.528553 3.861675 6.737915 2.719154 2.041215 46 H 4.214386 4.655931 5.523093 2.601613 5.155405 47 H 3.473405 4.392227 6.613753 3.931063 5.953213 48 H 4.613681 3.484743 4.916317 3.335420 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441872 6.403672 0.000000 9 N 9.104515 11.182846 7.626750 0.000000 10 C 1.319753 1.359458 5.723242 9.871094 0.000000 11 C 2.204434 1.319379 5.634065 11.260317 2.086134 12 C 2.432265 3.600479 3.344661 9.971317 3.469395 13 C 3.305755 4.368199 2.961320 9.982312 4.271644 14 C 4.623510 5.865010 2.476135 10.041738 5.719103 15 C 5.743367 6.869826 3.183134 10.375421 6.752335 16 C 4.730903 6.420697 1.301997 8.886629 5.989510 17 C 6.040616 8.046836 2.304972 7.760695 7.359087 18 C 5.239347 7.352360 1.379460 6.863598 6.542306 19 C 8.177794 10.315044 6.484462 1.159420 9.030490 20 C 5.602599 7.831858 2.463179 5.388915 6.823754 21 C 6.480108 8.736938 3.725849 4.831307 7.663556 22 C 7.191440 9.445626 4.870807 3.508376 8.264779 23 C 7.127183 9.330721 5.081004 2.595465 8.101570 24 C 6.334638 8.484007 4.247693 3.511228 7.305437 25 C 5.522211 7.695673 2.868429 4.834146 6.626501 26 C 4.020064 4.286166 4.427756 11.329734 4.613324 27 C 4.367143 4.326205 5.198903 11.513034 4.689746 28 C 5.435706 4.868506 6.550225 12.830377 5.513553 29 C 6.128880 5.347141 7.216632 13.909485 6.199129 30 C 5.887641 5.310880 6.686545 13.767512 6.141283 31 C 4.901461 4.801169 5.354353 12.542146 5.398340 32 H 2.098379 2.150394 6.350493 9.574619 1.080539 33 H 3.232474 2.146914 6.115710 12.202415 3.146021 34 H 3.212646 4.941416 1.960331 8.143961 4.318752 35 H 5.104883 6.114243 3.317387 10.935158 6.144800 36 H 6.909163 8.944454 3.347115 7.715660 8.216978 37 H 6.837661 9.056077 4.064113 5.635126 8.049719 38 H 8.006638 10.246865 5.828344 3.487887 9.050199 39 H 6.605212 8.632622 4.888549 3.493140 7.450475 40 H 5.141949 7.194453 2.523614 5.648772 6.215492 41 H 4.151497 4.379182 4.951122 10.715903 4.479024 42 H 7.066612 6.056290 8.291732 14.913562 7.010217 43 H 6.685207 5.999138 7.442732 14.673231 6.918206 44 H 3.256683 3.977601 4.043267 10.887891 4.123886 45 H 2.505028 4.191719 2.731819 9.124701 3.742356 46 H 5.631639 6.881602 3.003820 9.653045 6.619977 47 H 6.647476 7.870047 3.484802 10.568180 7.721677 48 H 6.080336 6.861184 4.186356 11.334213 6.941875 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336629 1.553672 0.000000 14 C 4.762021 2.550965 1.564250 0.000000 15 C 5.833515 3.921584 2.559085 1.535411 0.000000 16 C 5.437222 2.966183 2.521808 1.506225 2.487760 17 C 7.211963 4.770217 4.811724 3.916947 4.686615 18 C 6.651792 4.352377 4.260636 3.669834 4.361315 19 C 10.305109 8.899070 8.902488 8.914162 9.277630 20 C 7.349479 5.317518 5.267858 4.932936 5.495871 21 C 8.317109 6.335226 6.496789 6.138650 6.788376 22 C 9.185893 7.409316 7.560838 7.335599 7.902872 23 C 9.189359 7.607930 7.598932 7.531711 7.942836 24 C 8.321080 6.784880 6.581407 6.591858 6.877742 25 C 7.358399 5.597848 5.332400 5.232010 5.567019 26 C 3.216634 2.511576 1.526219 2.538023 3.006112 27 C 3.580945 3.564148 2.532108 3.629929 3.685469 28 C 4.220048 4.699075 3.806069 4.780683 4.691499 29 C 4.542602 5.060201 4.349726 5.134365 5.134207 30 C 4.255361 4.381186 3.848757 4.428263 4.667726 31 C 3.599627 3.107412 2.563106 3.124958 3.631344 32 H 3.129124 4.455196 5.201344 6.626719 7.605988 33 H 1.080602 2.859969 3.521816 4.816891 5.830560 34 H 4.312269 2.637341 1.925017 2.510561 3.102118 35 H 4.890808 2.755439 2.167089 1.092521 2.155599 36 H 8.137364 5.728419 5.870724 4.953822 5.686775 37 H 8.555238 6.479472 6.781959 6.302908 7.068888 38 H 10.013912 8.261045 8.516912 8.265691 8.884570 39 H 8.574000 7.250946 6.928456 7.068246 7.214771 40 H 6.824462 5.132181 4.629154 4.609157 4.786272 41 H 3.866252 3.800723 2.722468 3.871717 3.835256 42 H 5.366256 6.104456 5.432530 6.186612 6.103304 43 H 4.921778 5.064276 4.697787 5.102225 5.381312 44 H 2.748695 1.090822 2.189079 2.815717 4.233326 45 H 3.312151 1.090551 2.180856 2.756623 4.192755 46 H 5.999121 4.214097 2.776110 2.167618 1.091814 47 H 6.795989 4.718351 3.511372 2.173253 1.092585 48 H 5.799674 4.243670 2.823010 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614953 5.704188 0.000000 20 C 3.596193 2.537574 1.474789 4.229500 0.000000 21 C 4.717048 3.035905 2.503716 3.720472 1.399704 22 C 5.972915 4.412313 3.775665 2.453975 2.420679 23 C 6.317338 5.203706 4.268155 1.436046 2.793456 24 C 5.537444 4.938052 3.764285 2.455228 2.420246 25 C 4.154597 3.755567 2.486373 3.722111 1.399242 26 C 3.866637 6.242938 5.753668 10.278332 6.758718 27 C 4.884785 7.246045 6.565729 10.526856 7.380040 28 C 6.140779 8.539155 7.919685 11.864974 8.761949 29 C 6.585649 8.989621 8.556584 12.904597 9.549834 30 C 5.872363 8.207762 7.956100 12.711694 9.085130 31 C 4.525012 6.841373 6.597615 11.465424 7.750611 32 H 6.780030 7.966921 7.062544 8.828915 7.132776 33 H 5.700984 7.616099 7.188855 11.217027 8.037705 34 H 2.481465 4.224679 3.204923 7.087588 3.796200 35 H 2.119681 4.264084 4.328119 9.794122 5.699113 36 H 3.490837 1.079674 2.207518 6.609679 2.938113 37 H 4.822423 2.754801 2.728489 4.585926 2.160050 38 H 6.860751 5.079422 4.649799 2.673079 3.404079 39 H 6.179343 5.874715 4.633345 2.675293 3.403526 40 H 3.775074 4.020381 2.684437 4.596280 2.149502 41 H 4.907961 7.152626 6.297683 9.772816 6.925316 42 H 7.651337 10.057703 9.634831 13.924534 10.622264 43 H 6.514101 8.762513 8.651961 13.599464 9.855860 44 H 3.363607 5.099489 4.955997 9.799467 6.064730 45 H 2.570053 3.919310 3.501424 8.039244 4.420378 46 H 2.772233 4.812531 4.207006 8.592381 5.106195 47 H 2.698704 4.503844 4.416064 9.461396 5.608328 48 H 3.440160 5.718015 5.414208 10.252388 6.540132 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012326 9.052147 9.014313 7.922925 6.718116 27 C 8.692147 9.598385 9.362286 8.159001 7.080245 28 C 10.075377 10.982273 10.724397 9.501492 8.446408 29 C 10.825151 11.831701 11.701235 10.534187 9.397795 30 C 10.295013 11.401544 11.433201 10.360113 9.134939 31 C 8.937171 10.067621 10.158347 9.135135 7.878163 32 H 7.880227 8.311903 8.044884 7.305156 6.819268 33 H 9.037151 9.991914 10.049989 9.160512 8.115471 34 H 5.110739 5.994692 5.835178 4.726563 3.549365 35 H 6.792853 8.061732 8.388439 7.536651 6.163745 36 H 2.942329 4.260799 5.270697 5.277385 4.277883 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256307 9.047668 8.679523 7.423654 6.446595 42 H 11.903504 12.899103 12.741060 11.554605 10.439821 43 H 11.018198 12.176884 12.292360 11.266022 10.008221 44 H 7.000153 8.154196 8.478697 7.726739 6.501428 45 H 5.336881 6.428480 6.730359 6.030509 4.854738 46 H 6.465619 7.451444 7.321038 6.159143 4.928330 47 H 6.815413 7.970561 8.111160 7.135687 5.820617 48 H 7.845770 8.947520 8.940210 7.825696 6.543633 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588985 5.528955 6.322429 7.096260 7.144162 33 H 3.023808 3.480626 3.855711 3.864059 3.446805 34 H 3.197693 3.607135 4.991970 5.875995 5.636104 35 H 2.754824 4.036848 4.995665 5.051042 4.095083 36 H 7.296103 8.320882 9.608740 10.028325 9.201680 37 H 8.305316 9.125409 10.493558 11.128382 10.474048 38 H 10.022499 10.613280 11.997768 12.816797 12.340961 39 H 8.154235 8.206739 9.497230 10.623158 10.590183 40 H 5.914906 6.162774 7.507612 8.508306 8.336445 41 H 2.145052 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742118 3.978628 4.912106 4.969489 4.043575 45 H 3.460851 4.470144 5.690295 6.118077 5.425897 46 H 3.332962 3.680904 4.777380 5.484318 5.256256 47 H 4.013245 4.746117 5.673326 5.998709 5.435546 48 H 2.670724 3.206775 3.962166 4.280351 3.887628 31 32 33 34 35 31 C 0.000000 32 H 6.439387 0.000000 33 H 2.994060 4.160184 0.000000 34 H 4.436749 4.953779 4.880501 0.000000 35 H 2.819290 7.125998 4.743077 3.509942 0.000000 36 H 7.838007 8.775800 8.548815 5.263599 5.209431 37 H 9.094860 8.332784 9.212050 5.639298 6.803576 38 H 10.992848 9.053396 10.825969 7.014373 8.929203 39 H 9.440663 7.360950 9.436478 5.011184 8.075680 40 H 7.137029 6.476290 7.538041 2.776204 5.624051 41 H 3.366583 5.174912 4.046707 3.163918 4.519901 42 H 3.386850 7.860367 4.626221 6.928847 6.059037 43 H 2.134960 7.939583 3.984808 6.557969 4.567214 44 H 2.809859 5.157838 2.720559 3.624607 2.575054 45 H 4.109249 4.588651 3.807004 2.528593 3.066310 46 H 4.263252 7.366500 6.151095 2.671090 3.060888 47 H 4.439926 8.572585 6.761855 3.919016 2.516865 48 H 3.085718 7.837844 5.633257 3.762638 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338257 0.000000 38 H 4.727922 2.459890 0.000000 39 H 6.287898 4.955361 4.299529 0.000000 40 H 4.742984 4.295670 4.955472 2.474565 0.000000 41 H 8.228337 8.801323 10.084839 7.368848 5.484618 42 H 11.092427 12.211523 13.888542 11.603245 9.530783 43 H 9.706870 11.113065 13.084257 11.548867 9.251646 44 H 5.990024 6.998981 8.950066 8.253361 6.082932 45 H 4.825402 5.436183 7.239990 6.608357 4.563931 46 H 5.823898 6.904150 8.479698 6.379546 4.038255 47 H 5.396296 7.008745 8.906547 7.545441 5.146862 48 H 6.716037 8.127198 9.938997 8.087328 5.699853 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460326 5.965945 4.524019 0.000000 45 H 4.538975 7.172948 6.080323 1.773375 0.000000 46 H 3.519516 6.445633 6.091330 4.761696 4.401849 47 H 4.914016 6.919832 6.017103 4.919071 4.847800 48 H 3.562764 5.182937 4.587415 4.429214 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729500 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5813087298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5388579399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000088 0.000000 -0.000008 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3093 1622. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2359 1321. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000166 0.000000353 0.000000132 2 9 0.000000227 0.000000992 0.000000683 3 9 -0.000000404 0.000000912 0.000000096 4 8 -0.000000225 0.000000101 0.000000132 5 7 0.000000304 0.000000107 0.000000633 6 7 0.000000335 -0.000000591 0.000000180 7 7 0.000000414 -0.000000235 0.000000625 8 7 -0.000000041 0.000000051 -0.000000393 9 7 -0.000000273 -0.000002139 -0.000001218 10 6 0.000000631 -0.000000444 0.000000508 11 6 0.000000733 0.000000022 0.000000715 12 6 0.000000637 -0.000000151 0.000000470 13 6 -0.000000192 0.000000297 0.000000265 14 6 -0.000000084 0.000000536 0.000000348 15 6 -0.000000521 0.000000807 -0.000000275 16 6 -0.000000223 0.000000149 -0.000000004 17 6 -0.000000003 -0.000000136 -0.000000048 18 6 -0.000000177 -0.000000247 0.000000011 19 6 -0.000000194 -0.000001595 -0.000001209 20 6 -0.000000003 -0.000000599 -0.000000591 21 6 0.000000010 -0.000000964 -0.000000326 22 6 0.000000151 -0.000001298 -0.000000778 23 6 -0.000000046 -0.000001467 -0.000000718 24 6 -0.000000314 -0.000001140 -0.000000655 25 6 -0.000000218 -0.000000748 -0.000000684 26 6 0.000000089 0.000000622 0.000000318 27 6 -0.000000106 0.000000598 0.000000223 28 6 -0.000000004 0.000000798 0.000000077 29 6 -0.000000112 0.000001151 0.000000408 30 6 -0.000000047 0.000001190 0.000000822 31 6 -0.000000034 0.000001099 0.000000436 32 1 0.000000724 -0.000000742 0.000000479 33 1 0.000000518 0.000000412 0.000000812 34 1 -0.000000082 0.000000066 -0.000000430 35 1 -0.000000019 0.000000763 0.000000272 36 1 -0.000000013 -0.000000294 -0.000000086 37 1 0.000000109 -0.000000924 -0.000000290 38 1 0.000000062 -0.000001552 -0.000000643 39 1 -0.000000384 -0.000001171 -0.000001060 40 1 -0.000000330 -0.000000553 -0.000000703 41 1 -0.000000281 0.000000451 -0.000000080 42 1 -0.000000113 0.000001379 0.000000507 43 1 0.000000096 0.000001459 0.000000836 44 1 0.000000352 0.000000451 0.000000617 45 1 0.000000336 -0.000000142 0.000000262 46 1 -0.000000479 0.000000556 -0.000000353 47 1 -0.000000533 0.000000859 -0.000000207 48 1 -0.000000441 0.000000950 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002139 RMS 0.000000618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000293 RMS 0.000000067 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= -5.57D-10 DEPred=-4.69D-10 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00006 0.00166 0.00211 0.00244 Eigenvalues --- 0.00354 0.00551 0.00974 0.01369 0.01454 Eigenvalues --- 0.01501 0.01726 0.01762 0.01862 0.01986 Eigenvalues --- 0.02016 0.02025 0.02112 0.02125 0.02155 Eigenvalues --- 0.02181 0.02184 0.02212 0.02230 0.02245 Eigenvalues --- 0.02278 0.02327 0.02430 0.02475 0.02593 Eigenvalues --- 0.02629 0.02884 0.03104 0.03486 0.04012 Eigenvalues --- 0.04463 0.04741 0.05084 0.05337 0.05398 Eigenvalues --- 0.05494 0.05778 0.06154 0.06686 0.07003 Eigenvalues --- 0.07263 0.08219 0.08711 0.08922 0.10490 Eigenvalues --- 0.12226 0.13181 0.13935 0.14314 0.14662 Eigenvalues --- 0.15231 0.15546 0.15720 0.15780 0.15907 Eigenvalues --- 0.15941 0.15997 0.16024 0.16181 0.16891 Eigenvalues --- 0.17634 0.17995 0.18969 0.19846 0.20636 Eigenvalues --- 0.21126 0.21894 0.22032 0.22408 0.22512 Eigenvalues --- 0.22929 0.23100 0.23687 0.24015 0.24201 Eigenvalues --- 0.24852 0.25030 0.25147 0.25838 0.27239 Eigenvalues --- 0.27894 0.28585 0.29250 0.30261 0.31640 Eigenvalues --- 0.31866 0.32654 0.33168 0.33751 0.34386 Eigenvalues --- 0.34463 0.34720 0.34823 0.35139 0.35323 Eigenvalues --- 0.35483 0.35543 0.35555 0.35619 0.35752 Eigenvalues --- 0.35804 0.36045 0.36236 0.37303 0.37704 Eigenvalues --- 0.38499 0.38989 0.40128 0.41522 0.43014 Eigenvalues --- 0.43064 0.43473 0.44893 0.45150 0.45607 Eigenvalues --- 0.46433 0.46597 0.47237 0.47492 0.48096 Eigenvalues --- 0.49038 0.50051 0.50968 0.51840 0.52533 Eigenvalues --- 0.53729 0.54262 0.57839 0.58244 0.60604 Eigenvalues --- 0.65805 0.66791 1.25213 Eigenvalue 1 is 4.52D-11 Eigenvector: D64 D66 D68 D63 D65 1 0.34857 0.32951 0.31385 0.23467 0.21561 D67 D15 D14 D16 D13 1 0.19996 -0.19473 -0.18746 -0.18129 -0.18069 Eigenvalue 2 is 6.19D-05 Eigenvector: D2 D27 D45 D47 D39 1 0.21947 -0.21792 -0.20303 -0.19849 -0.18634 D46 D41 D68 D66 D14 1 -0.18393 -0.18180 0.18045 0.17254 0.17035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-2.57019429D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.27451 0.02097 0.04968 -0.15089 0.80573 Iteration 1 RMS(Cart)= 0.00005894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 -0.00001 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 -0.00001 -0.00001 2.53650 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 -0.00001 2.55476 R8 2.54331 0.00000 0.00000 0.00001 0.00001 2.54332 R9 2.73141 0.00000 0.00000 -0.00001 -0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 -0.00002 -0.00001 2.49325 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 -0.00001 -0.00001 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04205 R18 2.93602 0.00000 0.00000 0.00001 0.00001 2.93602 R19 2.06136 0.00000 0.00000 0.00001 0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00001 0.00000 2.06085 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06456 0.00000 0.00000 0.00001 0.00001 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00001 0.00001 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00001 2.64506 R34 2.64418 0.00000 0.00000 -0.00001 -0.00001 2.64418 R35 2.61835 0.00000 0.00000 -0.00001 -0.00001 2.61834 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 -0.00001 -0.00001 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 -0.00001 -0.00001 2.61771 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 -0.00001 -0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00001 0.00001 1.56241 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00001 0.00001 2.10774 A5 2.26041 0.00000 0.00000 -0.00002 -0.00002 2.26039 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00001 0.00001 1.78516 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 -0.00001 2.01090 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92920 0.00000 0.00000 0.00000 -0.00001 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95481 0.00000 0.00000 0.00002 0.00002 1.95483 A16 1.90521 0.00000 0.00000 -0.00002 -0.00001 1.90519 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00001 0.00001 1.92898 A19 1.91795 0.00000 0.00000 -0.00003 -0.00003 1.91793 A20 1.89844 0.00000 0.00000 0.00002 0.00002 1.89846 A21 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91615 A22 1.92926 0.00000 0.00000 0.00001 0.00001 1.92927 A23 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86725 A24 1.91641 0.00000 0.00000 0.00000 -0.00001 1.91640 A25 1.90704 0.00000 0.00000 0.00001 0.00001 1.90706 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00001 0.00001 1.91545 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88933 A33 1.92060 0.00000 0.00000 -0.00001 -0.00001 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 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0.00000 0.00001 0.00002 3.13879 D87 -3.11428 0.00000 0.00000 -0.00001 -0.00002 -3.11429 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00000 0.00003 0.00003 3.13988 D90 0.00181 0.00000 0.00000 0.00001 0.00001 0.00181 D91 0.00830 0.00000 0.00000 0.00002 0.00001 0.00832 D92 -3.12973 0.00000 0.00000 -0.00001 -0.00001 -3.12974 D93 3.13979 0.00000 0.00000 -0.00003 -0.00003 3.13976 D94 0.00055 0.00000 0.00000 -0.00002 -0.00002 0.00053 D95 -0.00536 0.00000 0.00000 -0.00001 -0.00001 -0.00537 D96 3.13858 0.00000 0.00000 0.00001 0.00001 3.13859 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00001 0.00001 -3.13636 D99 3.13911 0.00000 0.00000 -0.00002 -0.00002 3.13909 D100 0.00286 0.00000 0.00000 -0.00001 -0.00001 0.00286 D101 -3.10716 0.00000 -0.00001 0.00001 0.00000 -3.10715 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02515 D103 0.00085 0.00000 0.00000 0.00002 0.00002 0.00087 D104 3.13317 0.00000 0.00000 0.00001 0.00001 3.13318 D105 -0.02554 0.00000 0.00001 -0.00001 -0.00001 -0.02555 D106 3.10528 0.00000 0.00001 -0.00001 -0.00001 3.10528 D107 -3.13267 0.00000 0.00000 -0.00003 -0.00002 -3.13270 D108 -0.00185 0.00000 0.00000 -0.00003 -0.00002 -0.00187 D109 3.14048 0.00000 0.00000 -0.00001 -0.00001 3.14047 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00001 0.00001 -3.13150 D113 -3.14111 0.00000 0.00000 -0.00002 -0.00001 -3.14112 D114 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00086 D115 -0.00136 0.00000 0.00000 -0.00003 -0.00002 -0.00139 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00002 0.00002 0.00041 D118 3.14130 0.00000 0.00000 0.00002 0.00002 3.14133 D119 -3.13983 0.00000 0.00000 0.00000 -0.00001 -3.13984 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.383765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989245 7.925599 6.668376 2 9 0 -2.028246 10.802186 2.837113 3 9 0 2.391182 9.503499 -0.018324 4 8 0 1.075341 8.397855 4.446978 5 7 0 1.119851 11.156144 5.091841 6 7 0 2.129511 10.893446 5.951648 7 7 0 2.733716 12.507471 4.485882 8 7 0 -0.506219 7.357857 6.483799 9 7 0 3.780978 4.284307 11.992047 10 6 0 3.068706 11.728315 5.548340 11 6 0 1.501666 12.113330 4.226183 12 6 0 -0.106925 10.393141 5.136802 13 6 0 -0.065874 9.168156 4.182005 14 6 0 -1.361329 8.310575 4.364275 15 6 0 -1.360289 7.093044 3.428810 16 6 0 -1.492475 7.854020 5.793639 17 6 0 -2.205940 7.240022 8.036208 18 6 0 -0.887089 7.011739 7.763658 19 6 0 2.993933 4.749192 11.278819 20 6 0 0.112651 6.436739 8.682840 21 6 0 -0.104819 6.412655 10.065340 22 6 0 0.834287 5.857793 10.919745 23 6 0 2.016937 5.323345 10.396735 24 6 0 2.249901 5.351627 9.017916 25 6 0 1.301830 5.905301 8.171669 26 6 0 0.050706 9.656676 2.740797 27 6 0 1.176526 9.341447 1.982465 28 6 0 1.295368 9.822023 0.688350 29 6 0 0.327038 10.619154 0.100311 30 6 0 -0.801726 10.940486 0.845815 31 6 0 -0.918469 10.458196 2.137915 32 1 0 4.028417 11.781815 6.041955 33 1 0 0.857746 12.485203 3.442102 34 1 0 0.938916 7.978490 5.313720 35 1 0 -2.220450 8.942295 4.126675 36 1 0 -2.753855 7.027195 8.941851 37 1 0 -1.006033 6.846834 10.484566 38 1 0 0.661450 5.844372 11.989755 39 1 0 3.168333 4.939304 8.615979 40 1 0 1.476637 5.924607 7.102450 41 1 0 1.956782 8.728789 2.413484 42 1 0 0.456208 10.978286 -0.913395 43 1 0 -1.591091 11.560350 0.437651 44 1 0 -0.943958 11.045945 4.885562 45 1 0 -0.221624 10.056347 6.167686 46 1 0 -0.473714 6.482301 3.610561 47 1 0 -2.250332 6.482014 3.596768 48 1 0 -1.354282 7.413522 2.384591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886394 0.000000 3 F 8.726439 5.419544 0.000000 4 O 4.656017 4.243197 4.784644 0.000000 5 N 5.459538 3.888393 5.519176 2.833017 0.000000 6 N 5.960158 5.195729 6.135226 3.098916 1.351922 7 N 7.649125 5.320030 5.424854 4.431779 2.190395 8 N 2.553785 5.241973 7.434804 2.780569 4.359890 9 N 9.350743 12.650796 13.168922 9.009429 10.095375 10 C 7.239745 5.846999 6.032959 4.034658 2.081780 11 C 6.608304 4.013588 5.061452 3.746366 1.345864 12 C 4.091730 3.024461 5.797183 2.419664 1.445398 13 C 4.033868 2.886121 4.877740 1.402121 2.487135 14 C 2.847314 2.997520 5.891654 2.439635 3.844850 15 C 3.720409 3.814972 5.636183 2.944740 5.042376 16 C 1.735111 4.209486 7.182095 2.950072 4.268582 17 C 1.718879 6.304853 9.546326 4.998995 5.921672 18 C 2.540441 6.319856 8.804271 4.095463 5.323769 19 C 8.194155 11.537913 12.271601 7.979210 9.101644 20 C 3.987045 7.603492 9.502999 4.766054 6.015191 21 C 4.706195 8.672648 10.838064 6.074520 6.981132 22 C 6.080243 9.897982 11.634279 6.957494 7.881531 23 C 6.762710 10.174925 11.228856 6.763049 7.935252 24 C 6.292402 9.285120 9.945433 5.617167 7.098133 25 C 4.975422 7.970344 9.011643 4.487477 6.090141 26 C 5.259639 2.375608 3.621332 2.354901 2.986450 27 C 6.427756 3.624190 2.346233 2.640914 3.600633 28 C 7.597042 4.077293 1.342257 4.025413 4.604500 29 C 7.835334 3.615378 2.349351 4.938385 5.082547 30 C 6.912091 2.342808 3.606429 4.791318 4.665587 31 C 5.588134 1.356028 4.063817 3.681311 3.656167 32 H 8.031836 6.921983 6.678191 4.766109 3.123129 33 H 6.782195 3.395218 4.818354 4.214681 2.134651 34 H 4.155519 4.786532 5.732837 0.972481 3.190526 35 H 2.843408 2.271366 6.226003 3.355777 4.121927 36 H 2.455856 7.214215 10.624888 6.061793 6.846634 37 H 4.433978 8.670251 11.353838 6.571929 7.222951 38 H 6.780572 10.751058 12.671825 7.974024 8.718158 39 H 7.115257 9.735148 9.797297 5.807130 7.434039 40 H 4.912890 7.366687 8.021863 3.650962 5.615944 41 H 6.573615 4.512083 2.588932 2.240883 3.710270 42 H 8.869797 4.502204 2.592349 5.981267 6.044411 43 H 7.347666 2.554082 4.505225 5.760724 5.401303 44 H 4.134995 2.330502 6.127838 3.358914 2.077018 45 H 3.528527 3.861719 6.737887 2.719108 2.041213 46 H 4.214409 4.655771 5.523049 2.601637 5.155430 47 H 3.473429 4.392070 6.613768 3.931082 5.953224 48 H 4.613691 3.484544 4.916351 3.335479 5.240015 6 7 8 9 10 6 N 0.000000 7 N 2.262435 0.000000 8 N 4.441920 6.403700 0.000000 9 N 9.104640 11.183009 7.626766 0.000000 10 C 1.319754 1.359456 5.723292 9.871268 0.000000 11 C 2.204436 1.319371 5.634089 11.260440 2.086134 12 C 2.432267 3.600463 3.344665 9.971359 3.469393 13 C 3.305749 4.368188 2.961307 9.982334 4.271636 14 C 4.623521 5.864991 2.476139 10.041766 5.719106 15 C 5.743386 6.869811 3.183162 10.375483 6.752344 16 C 4.730947 6.420710 1.301998 8.886643 5.989549 17 C 6.040615 8.046803 2.304975 7.760676 7.359086 18 C 5.239362 7.352355 1.379457 6.863600 6.542327 19 C 8.177887 10.315164 6.484476 1.159418 9.030622 20 C 5.602622 7.831873 2.463177 5.388918 6.823791 21 C 6.480138 8.736957 3.725851 4.831302 7.663602 22 C 7.191480 9.445668 4.870807 3.508373 8.264843 23 C 7.127236 9.330789 5.081007 2.595469 8.101653 24 C 6.334686 8.484074 4.247694 3.511242 7.305514 25 C 5.522241 7.695712 2.868426 4.834157 6.626553 26 C 4.020024 4.286128 4.427730 11.329735 4.613275 27 C 4.367070 4.326158 5.198871 11.513017 4.689664 28 C 5.435628 4.868442 6.550195 12.830359 5.513455 29 C 6.128809 5.347062 7.216599 13.909471 6.199033 30 C 5.887606 5.310827 6.686510 13.767512 6.141227 31 C 4.901447 4.801139 5.354321 12.542153 5.398312 32 H 2.098380 2.150393 6.350555 9.574834 1.080538 33 H 3.232476 2.146914 6.115717 12.202522 3.146024 34 H 3.212700 4.941487 1.960277 8.143977 4.318824 35 H 5.104868 6.114186 3.317388 10.935176 6.144771 36 H 6.909159 8.944413 3.347122 7.715644 8.216974 37 H 6.837694 9.056089 4.064123 5.635115 8.049763 38 H 8.006690 10.246916 5.828348 3.487874 9.050275 39 H 6.605272 8.632714 4.888551 3.493163 7.450570 40 H 5.141979 7.194496 2.523619 5.648781 6.215542 41 H 4.151407 4.379143 4.951090 10.715875 4.478934 42 H 7.066538 6.056206 8.291697 14.913547 7.010115 43 H 6.685193 5.999097 7.442701 14.673240 6.918170 44 H 3.256687 3.977574 4.043262 10.887924 4.123879 45 H 2.505044 4.191719 2.731807 9.124717 3.742371 46 H 5.631667 6.881604 3.003856 9.653128 6.620000 47 H 6.647498 7.870031 3.484821 10.568223 7.721689 48 H 6.080344 6.861156 4.186384 11.334288 6.941871 11 12 13 14 15 11 C 0.000000 12 C 2.525043 0.000000 13 C 3.336642 1.553676 0.000000 14 C 4.762012 2.550962 1.564248 0.000000 15 C 5.833512 3.921581 2.559083 1.535409 0.000000 16 C 5.437234 2.966196 2.521806 1.506227 2.487765 17 C 7.211918 4.770176 4.811700 3.916955 4.686667 18 C 6.651776 4.352345 4.260606 3.669835 4.361358 19 C 10.305197 8.899093 8.902496 8.914184 9.277691 20 C 7.349479 5.317491 5.267829 4.932939 5.495919 21 C 8.317106 6.335200 6.496763 6.138653 6.788422 22 C 9.185908 7.409297 7.560815 7.335601 7.902918 23 C 9.189403 7.607924 7.598917 7.531720 7.942889 24 C 8.321129 6.784875 6.581393 6.591869 6.877799 25 C 7.358426 5.597831 5.332378 5.232018 5.567076 26 C 3.216645 2.511587 1.526212 2.538013 3.006073 27 C 3.580966 3.564148 2.532107 3.629935 3.685466 28 C 4.220060 4.699077 3.806067 4.780684 4.691477 29 C 4.542591 5.060203 4.349714 5.134347 5.134144 30 C 4.255357 4.381200 3.848740 4.428222 4.667619 31 C 3.599636 3.107436 2.563089 3.124913 3.631234 32 H 3.129122 4.455195 5.201331 6.626725 7.606001 33 H 1.080604 2.859951 3.521836 4.816868 5.830543 34 H 4.312346 2.637351 1.925015 2.510548 3.102135 35 H 4.890757 2.755413 2.167088 1.092525 2.155603 36 H 8.137307 5.728371 5.870698 4.953826 5.686826 37 H 8.555226 6.479449 6.781939 6.302914 7.068933 38 H 10.013933 8.261032 8.516895 8.265696 8.884616 39 H 8.574074 7.250953 6.928449 7.068260 7.214828 40 H 6.824502 5.132176 4.629141 4.609175 4.786337 41 H 3.866280 3.800712 2.722471 3.871738 3.835298 42 H 5.366243 6.104457 5.432518 6.186593 6.103238 43 H 4.921778 5.064302 4.697773 5.102177 5.381183 44 H 2.748667 1.090825 2.189090 2.815703 4.233306 45 H 3.312150 1.090553 2.180842 2.756617 4.192752 46 H 5.999134 4.214097 2.776094 2.167610 1.091813 47 H 6.795982 4.718349 3.511370 2.173253 1.092586 48 H 5.799663 4.243665 2.823019 2.173455 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432107 0.000000 18 C 2.226411 1.365929 0.000000 19 C 7.736603 6.614941 5.704193 0.000000 20 C 3.596193 2.537570 1.474788 4.229505 0.000000 21 C 4.717049 3.035889 2.503715 3.720471 1.399707 22 C 5.972914 4.412292 3.775660 2.453977 2.420677 23 C 6.317340 5.203694 4.268154 1.436052 2.793455 24 C 5.537446 4.938047 3.764285 2.455239 2.420244 25 C 4.154597 3.755567 2.486372 3.722120 1.399239 26 C 3.866628 6.242919 5.753632 10.278317 6.758676 27 C 4.884777 7.246024 6.565687 10.526822 7.379985 28 C 6.140771 8.539139 7.919647 11.864939 8.761897 29 C 6.585634 8.989604 8.556544 12.904567 9.549784 30 C 5.872339 8.207740 7.956061 12.711677 9.085086 31 C 4.524989 6.841351 6.597578 11.465415 7.750572 32 H 6.780080 7.966940 7.062584 8.829082 7.132835 33 H 5.700975 7.616029 7.188818 11.217099 8.037687 34 H 2.481426 4.224618 3.204856 7.087586 3.796141 35 H 2.119684 4.264082 4.328112 9.794135 5.699107 36 H 3.490840 1.079674 2.207530 6.609673 2.938125 37 H 4.822432 2.754783 2.728494 4.585921 2.160057 38 H 6.860753 5.079400 4.649797 2.673075 3.404081 39 H 6.179345 5.874713 4.633345 2.675309 3.403524 40 H 3.775082 4.020397 2.684447 4.596287 2.149505 41 H 4.907957 7.152601 6.297637 9.772771 6.925254 42 H 7.651320 10.057686 9.634791 13.924502 10.622213 43 H 6.514078 8.762496 8.651929 13.599458 9.855824 44 H 3.363608 5.099433 4.955955 9.799481 6.064695 45 H 2.570062 3.919257 3.501373 8.039241 4.420329 46 H 2.772240 4.812598 4.207066 8.592464 5.106263 47 H 2.698702 4.503907 4.416109 9.461444 5.608375 48 H 3.440166 5.718059 5.414247 10.252460 6.540179 21 22 23 24 25 21 C 0.000000 22 C 1.385568 0.000000 23 C 2.407960 1.399227 0.000000 24 C 2.787039 2.424277 1.398648 0.000000 25 C 2.412894 2.787969 2.408520 1.386191 0.000000 26 C 8.012290 9.052110 9.014278 7.922886 6.718073 27 C 8.692096 9.598330 9.362231 8.158944 7.080187 28 C 10.075329 10.982220 10.724342 9.501433 8.446350 29 C 10.825107 11.831653 11.701184 10.534131 9.397737 30 C 10.294979 11.401507 11.433163 10.360068 9.134889 31 C 8.937141 10.067591 10.158317 9.135098 7.878120 32 H 7.880302 8.312000 8.044998 7.305257 6.819339 33 H 9.037127 9.991909 10.050018 9.160551 8.115487 34 H 5.110687 5.994649 5.835150 4.726538 3.549324 35 H 6.792843 8.061722 8.388439 7.536655 6.163747 36 H 2.942325 4.260789 5.270697 5.277394 4.277898 37 H 1.084642 2.134095 3.386308 3.871410 3.400325 38 H 2.147903 1.083963 2.155580 3.405555 3.871896 39 H 3.871038 3.405691 2.155063 1.084012 2.148114 40 H 3.393805 3.871539 3.392014 2.143654 1.083587 41 H 8.256245 9.047601 8.679457 7.423588 6.446530 42 H 11.903460 12.899054 12.741008 11.554547 10.439763 43 H 11.018175 12.176859 12.292333 11.265985 10.008178 44 H 7.000117 8.154167 8.478684 7.726729 6.501407 45 H 5.336839 6.428442 6.730329 6.030476 4.854694 46 H 6.465687 7.451513 7.321113 6.159220 4.928407 47 H 6.815458 7.970603 8.111206 7.135736 5.820669 48 H 7.845814 8.947568 8.940269 7.825762 6.543695 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406047 1.385572 0.000000 29 C 2.823985 2.428306 1.385234 0.000000 30 C 2.442492 2.786105 2.381923 1.390374 0.000000 31 C 1.394705 2.379139 2.721586 2.393539 1.384109 32 H 5.588921 5.528845 6.322296 7.096134 7.144087 33 H 3.023856 3.480713 3.855800 3.864111 3.446840 34 H 3.197679 3.607127 4.991965 5.875979 5.636083 35 H 2.754840 4.036880 4.995695 5.051055 4.095068 36 H 7.296081 8.320860 9.608723 10.028306 9.201656 37 H 8.305291 9.125370 10.493524 11.128353 10.474027 38 H 10.022469 10.613232 11.997721 12.816757 12.340935 39 H 8.154199 8.206684 9.497170 10.623101 10.590137 40 H 5.914865 6.162719 7.507555 8.508249 8.336394 41 H 2.145049 1.081631 2.146792 3.402987 3.867629 42 H 3.906944 3.403543 2.146327 1.083171 2.163018 43 H 3.409392 3.869068 3.378799 2.163069 1.083479 44 H 2.742159 3.978660 4.912143 4.969528 4.043625 45 H 3.460848 4.470121 5.690281 6.118074 5.425913 46 H 3.332891 3.680856 4.777312 5.484215 5.256123 47 H 4.013221 4.746124 5.673319 5.998665 5.435455 48 H 2.670695 3.206804 3.962165 4.280286 3.887496 31 32 33 34 35 31 C 0.000000 32 H 6.439346 0.000000 33 H 2.994094 4.160186 0.000000 34 H 4.436728 4.953850 4.880574 0.000000 35 H 2.819268 7.125974 4.743007 3.509927 0.000000 36 H 7.837982 8.775820 8.548728 5.263540 5.209420 37 H 9.094843 8.332858 9.212012 5.639248 6.803569 38 H 10.992828 9.053509 10.825966 7.014335 8.929194 39 H 9.440627 7.361067 9.436547 5.011175 8.075690 40 H 7.136986 6.476350 7.538076 2.776173 5.624067 41 H 3.366580 5.174788 4.046798 3.163916 4.519942 42 H 3.386846 7.860230 4.626271 6.928834 6.059048 43 H 2.134962 7.939530 3.984831 6.557949 4.567187 44 H 2.809921 5.157835 2.720510 3.624612 2.575011 45 H 4.109273 4.588670 3.806992 2.528557 3.066291 46 H 4.263125 7.366526 6.151097 2.671115 3.060887 47 H 4.439835 8.572603 6.761830 3.919014 2.516879 48 H 3.085583 7.837840 5.633235 3.762677 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338242 0.000000 38 H 4.727906 2.459883 0.000000 39 H 6.287908 4.955363 4.299532 0.000000 40 H 4.743011 4.295679 4.955474 2.474556 0.000000 41 H 8.228311 8.801272 10.084776 7.368785 5.484558 42 H 11.092408 12.211493 13.888502 11.603185 9.530725 43 H 9.706850 11.113056 13.084245 11.548828 9.251600 44 H 5.989955 6.998945 8.950042 8.253364 6.082925 45 H 4.825345 5.436150 7.239962 6.608335 4.563897 46 H 5.823969 6.904216 8.479767 6.379621 4.038339 47 H 5.396358 7.008790 8.906588 7.545487 5.146923 48 H 6.716079 8.127239 9.939044 8.087398 5.699927 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950663 2.521023 0.000000 44 H 4.460344 5.965982 4.524080 0.000000 45 H 4.538931 7.172945 6.080359 1.773390 0.000000 46 H 3.519519 6.445527 6.091180 4.761680 4.401846 47 H 4.914059 6.919783 6.016986 4.919051 4.847797 48 H 3.562851 5.182869 4.587247 4.429189 4.751763 46 47 48 46 H 0.000000 47 H 1.776672 0.000000 48 H 1.773577 1.772001 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327632 0.0729501 0.0654672 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5856131332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5431621996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000054 -0.000008 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3663 3568. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3663 3476. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000002558 0.000001380 0.000000769 2 9 0.000001272 0.000003157 -0.000001513 3 9 0.000003316 -0.000000447 -0.000001970 4 8 -0.000000076 -0.000000750 -0.000001031 5 7 0.000000954 0.000000561 -0.000004588 6 7 0.000000650 -0.000000473 0.000002110 7 7 0.000006975 0.000006540 0.000000355 8 7 -0.000000545 0.000000633 -0.000001010 9 7 0.000002922 -0.000003135 0.000001308 10 6 -0.000000601 -0.000002747 0.000000009 11 6 -0.000005009 -0.000005062 0.000000950 12 6 -0.000002319 -0.000001589 0.000002262 13 6 0.000002860 0.000001295 0.000001669 14 6 -0.000004039 0.000000421 0.000001393 15 6 -0.000001430 -0.000000075 -0.000000283 16 6 0.000001678 0.000002784 0.000000416 17 6 -0.000000342 -0.000000017 -0.000004882 18 6 -0.000000622 -0.000002614 0.000003588 19 6 -0.000005529 0.000001082 -0.000006803 20 6 -0.000001999 0.000000916 0.000001449 21 6 -0.000001931 0.000000232 -0.000002440 22 6 0.000003611 -0.000004136 0.000001428 23 6 0.000000607 -0.000002412 0.000002078 24 6 0.000001132 -0.000002456 0.000000599 25 6 0.000001674 -0.000001869 -0.000002076 26 6 -0.000000560 0.000000831 -0.000000961 27 6 0.000000275 0.000002036 -0.000000504 28 6 -0.000001708 0.000001433 0.000004666 29 6 -0.000003507 0.000000978 -0.000000677 30 6 -0.000000378 0.000002647 -0.000001801 31 6 -0.000001456 0.000002340 0.000002216 32 1 0.000001520 -0.000000787 0.000000792 33 1 0.000001770 0.000000095 0.000001548 34 1 0.000000342 -0.000000506 0.000000911 35 1 0.000002781 -0.000002226 0.000001173 36 1 0.000001382 -0.000000542 0.000000446 37 1 0.000000614 -0.000000723 -0.000001386 38 1 0.000000295 -0.000001096 -0.000001727 39 1 -0.000001028 -0.000000513 -0.000000501 40 1 -0.000001237 -0.000000029 -0.000000314 41 1 0.000000403 -0.000000015 0.000000035 42 1 0.000000224 0.000001577 0.000000458 43 1 0.000000294 0.000001458 0.000001502 44 1 0.000000536 -0.000001826 0.000001425 45 1 -0.000001130 0.000002009 -0.000000579 46 1 0.000000537 -0.000000302 -0.000000754 47 1 -0.000000094 0.000001462 -0.000000566 48 1 -0.000000527 0.000000479 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006975 RMS 0.000002086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006532 RMS 0.000001311 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= 1.29D-09 DEPred=-2.38D-11 R=-5.41D+01 Trust test=-5.41D+01 RLast= 3.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00008 0.00183 0.00291 0.00422 Eigenvalues --- 0.00488 0.00594 0.00757 0.01134 0.01335 Eigenvalues --- 0.01439 0.01460 0.01568 0.01655 0.01866 Eigenvalues --- 0.01937 0.02017 0.02095 0.02140 0.02142 Eigenvalues --- 0.02172 0.02184 0.02203 0.02215 0.02258 Eigenvalues --- 0.02261 0.02287 0.02324 0.02385 0.02409 Eigenvalues --- 0.02514 0.02597 0.03021 0.03980 0.04148 Eigenvalues --- 0.04618 0.04917 0.05187 0.05258 0.05383 Eigenvalues --- 0.05600 0.05772 0.06028 0.06345 0.06764 Eigenvalues --- 0.07328 0.07732 0.08131 0.08653 0.10393 Eigenvalues --- 0.12025 0.12794 0.13213 0.14428 0.14984 Eigenvalues --- 0.15137 0.15585 0.15649 0.15807 0.15870 Eigenvalues --- 0.15937 0.15968 0.16005 0.16099 0.16778 Eigenvalues --- 0.17752 0.18354 0.18734 0.18767 0.20347 Eigenvalues --- 0.20457 0.21396 0.21941 0.22182 0.22513 Eigenvalues --- 0.22961 0.23264 0.23777 0.24051 0.24375 Eigenvalues --- 0.24772 0.24871 0.25194 0.26164 0.26932 Eigenvalues --- 0.27373 0.27806 0.29504 0.29731 0.30684 Eigenvalues --- 0.31852 0.32606 0.33483 0.33618 0.34302 Eigenvalues --- 0.34512 0.34590 0.34674 0.35150 0.35426 Eigenvalues --- 0.35452 0.35493 0.35561 0.35639 0.35734 Eigenvalues --- 0.35859 0.35925 0.36038 0.36722 0.37316 Eigenvalues --- 0.37702 0.37823 0.39445 0.40666 0.42244 Eigenvalues --- 0.42526 0.43101 0.43957 0.45071 0.45702 Eigenvalues --- 0.45861 0.46487 0.46846 0.47358 0.47974 Eigenvalues --- 0.49049 0.49467 0.50187 0.51305 0.51779 Eigenvalues --- 0.52307 0.53799 0.54340 0.56833 0.59538 Eigenvalues --- 0.63110 0.66831 1.25902 Eigenvalue 1 is 9.09D-09 Eigenvector: D13 D15 D14 D16 D76 1 0.35467 0.28159 0.27338 0.27021 -0.24842 D75 D27 D64 D2 D12 1 -0.21766 0.20418 -0.20133 -0.18771 0.17154 Eigenvalue 2 is 7.74D-05 Eigenvector: D66 D64 D68 D75 D65 1 0.28967 0.27781 0.26600 -0.24913 0.24900 D76 D63 D18 D73 D67 1 -0.23991 0.23714 0.23558 -0.23286 0.22533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-8.32038962D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01216 1.01841 0.06246 -0.03857 -0.05445 Iteration 1 RMS(Cart)= 0.00009897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00001 0.00000 0.00001 3.27890 R2 3.24821 0.00000 0.00000 0.00000 -0.00001 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53650 0.00000 0.00001 0.00000 0.00001 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00001 0.00001 0.00002 2.55478 R8 2.54332 0.00000 -0.00001 0.00000 -0.00001 2.54331 R9 2.73141 0.00000 0.00001 -0.00001 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49325 0.00001 0.00002 -0.00001 0.00001 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00001 0.00000 0.00001 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 -0.00001 0.00000 -0.00001 2.93601 R19 2.06136 0.00000 -0.00001 0.00000 -0.00001 2.06135 R20 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84636 0.00000 0.00000 0.00000 -0.00001 2.84635 R25 2.06457 0.00000 -0.00001 0.00000 -0.00001 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71374 0.00000 -0.00001 0.00000 -0.00001 2.71373 R33 2.64506 0.00000 -0.00001 0.00000 -0.00001 2.64505 R34 2.64418 0.00000 0.00001 0.00000 0.00000 2.64418 R35 2.61834 0.00000 0.00001 0.00000 0.00001 2.61836 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 -0.00001 0.00000 -0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04849 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00001 0.00001 2.63339 R44 2.63561 0.00000 0.00001 0.00000 0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00000 0.00001 0.00000 0.00000 2.61772 R48 2.62743 0.00000 0.00000 0.00000 -0.00001 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00001 0.00000 0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 -0.00001 0.00000 -0.00001 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00001 1.86624 A3 1.91282 0.00000 0.00000 -0.00001 -0.00001 1.91281 A4 2.10774 0.00000 -0.00001 0.00000 -0.00001 2.10773 A5 2.26039 0.00000 0.00002 0.00000 0.00002 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78668 A7 1.78516 0.00000 -0.00001 0.00001 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01090 0.00000 0.00001 -0.00001 0.00000 2.01090 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15018 0.00000 0.00000 0.00001 0.00000 2.15018 A12 1.92920 0.00000 0.00001 0.00000 0.00001 1.92920 A13 2.14409 0.00000 0.00000 -0.00001 0.00000 2.14408 A14 2.20989 0.00000 -0.00001 0.00001 0.00000 2.20989 A15 1.95483 0.00000 -0.00002 0.00001 -0.00001 1.95483 A16 1.90519 0.00000 0.00001 -0.00001 0.00000 1.90519 A17 1.85636 0.00000 0.00000 0.00001 0.00001 1.85636 A18 1.92898 0.00000 -0.00001 0.00000 -0.00001 1.92898 A19 1.91793 0.00000 0.00003 -0.00001 0.00002 1.91794 A20 1.89846 0.00000 -0.00002 0.00000 -0.00001 1.89845 A21 1.91615 0.00000 0.00001 0.00000 0.00001 1.91616 A22 1.92927 0.00000 -0.00001 -0.00001 -0.00001 1.92926 A23 1.86725 0.00000 0.00001 0.00001 0.00001 1.86726 A24 1.91640 0.00000 0.00000 -0.00001 -0.00001 1.91639 A25 1.90706 0.00000 -0.00001 0.00001 0.00000 1.90706 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00001 0.00001 1.94249 A28 1.92715 0.00000 0.00000 -0.00001 -0.00001 1.92714 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 -0.00001 0.00000 0.00000 1.91545 A31 1.90344 0.00000 0.00000 0.00001 0.00000 1.90344 A32 1.88933 0.00000 0.00000 -0.00001 0.00000 1.88933 A33 1.92059 0.00000 0.00001 0.00001 0.00002 1.92061 A34 1.92757 0.00000 0.00000 -0.00001 -0.00001 1.92756 A35 1.92814 0.00000 0.00000 -0.00001 -0.00001 1.92813 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00001 0.00000 1.89526 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00001 1.98443 A40 2.14244 0.00000 0.00000 -0.00001 -0.00001 2.14243 A41 2.15626 0.00000 0.00000 0.00001 0.00000 2.15626 A42 1.92610 0.00000 0.00001 0.00000 0.00002 1.92612 A43 2.11164 0.00000 0.00001 -0.00001 0.00000 2.11164 A44 2.24518 0.00000 -0.00002 0.00001 -0.00002 2.24517 A45 1.99301 0.00000 -0.00001 0.00000 -0.00001 1.99300 A46 2.08165 0.00000 0.00000 0.00001 0.00001 2.08166 A47 2.20846 0.00000 0.00001 -0.00001 0.00000 2.20846 A48 2.11412 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09898 0.00000 -0.00001 0.00000 -0.00001 2.09897 A53 2.07729 0.00000 0.00001 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09226 0.00000 0.00001 0.00000 0.00001 2.09227 A58 2.09474 0.00000 -0.00001 0.00000 -0.00001 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A64 2.08382 0.00000 -0.00001 0.00000 -0.00001 2.08381 A65 2.09344 0.00000 0.00001 0.00000 0.00001 2.09345 A66 2.09807 0.00000 -0.00001 0.00001 0.00000 2.09807 A67 2.14012 0.00000 0.00001 -0.00001 0.00001 2.14012 A68 2.04449 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 -0.00001 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11963 0.00000 0.00001 0.00000 0.00001 2.11964 A80 2.08240 0.00000 -0.00001 0.00000 -0.00001 2.08239 A81 2.08473 0.00000 0.00001 0.00000 0.00001 2.08474 A82 2.05103 0.00000 -0.00001 0.00000 -0.00001 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 A85 3.14360 0.00000 -0.00002 0.00000 -0.00002 3.14358 D1 -0.00049 0.00000 -0.00001 -0.00001 -0.00002 -0.00051 D2 3.12900 0.00000 -0.00006 -0.00006 -0.00012 3.12888 D3 0.00834 0.00000 0.00001 0.00000 0.00001 0.00835 D4 -3.11071 0.00000 -0.00001 0.00002 0.00001 -3.11070 D5 1.21924 0.00000 -0.00004 0.00000 -0.00003 1.21920 D6 -0.89754 0.00000 -0.00004 0.00002 -0.00002 -0.89756 D7 -2.99642 0.00000 -0.00004 0.00002 -0.00002 -2.99645 D8 0.00641 0.00000 -0.00001 0.00002 0.00002 0.00643 D9 3.08279 0.00000 0.00003 -0.00004 -0.00001 3.08278 D10 -0.00808 0.00000 0.00000 -0.00003 -0.00003 -0.00811 D11 3.13787 0.00000 0.00000 0.00003 0.00003 3.13790 D12 -3.07702 0.00000 -0.00004 0.00005 0.00000 -3.07702 D13 0.06893 0.00000 -0.00004 0.00010 0.00006 0.06899 D14 -1.60376 0.00000 -0.00005 0.00004 -0.00001 -1.60377 D15 2.53737 0.00000 -0.00004 0.00004 -0.00001 2.53736 D16 0.49185 0.00000 -0.00003 0.00004 0.00001 0.49186 D17 1.45817 0.00000 -0.00001 -0.00004 -0.00005 1.45812 D18 -0.68389 0.00000 0.00000 -0.00004 -0.00004 -0.68393 D19 -2.72941 0.00000 0.00002 -0.00004 -0.00003 -2.72943 D20 -0.00293 0.00000 0.00001 -0.00002 0.00000 -0.00293 D21 3.13185 0.00000 0.00001 -0.00002 -0.00001 3.13184 D22 -0.00169 0.00000 -0.00001 0.00000 -0.00001 -0.00170 D23 -3.13634 0.00000 -0.00001 0.00000 -0.00001 -3.13635 D24 0.00577 0.00000 0.00001 0.00001 0.00002 0.00580 D25 -3.14038 0.00000 0.00000 -0.00004 -0.00003 -3.14042 D26 -0.00752 0.00000 0.00000 0.00001 0.00002 -0.00750 D27 -3.13691 0.00000 0.00006 0.00006 0.00012 -3.13678 D28 0.01436 0.00000 0.00000 -0.00002 -0.00001 0.01435 D29 -3.13852 0.00000 0.00001 -0.00004 -0.00003 -3.13855 D30 0.92972 0.00000 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-0.00001 0.00001 0.30437 D68 -2.85052 0.00000 -0.00004 -0.00007 -0.00011 -2.85063 D69 -0.01444 0.00000 -0.00001 0.00001 0.00000 -0.01443 D70 3.13942 0.00000 -0.00002 0.00003 0.00002 3.13943 D71 3.10242 0.00000 0.00002 -0.00002 0.00000 3.10242 D72 -0.02692 0.00000 0.00001 0.00000 0.00001 -0.02690 D73 2.83040 0.00000 -0.00003 0.00002 -0.00002 2.83039 D74 -0.31025 0.00000 -0.00003 0.00000 -0.00002 -0.31027 D75 -0.32401 0.00000 -0.00003 -0.00001 -0.00003 -0.32404 D76 2.81852 0.00000 -0.00002 -0.00002 -0.00004 2.81848 D77 3.12988 0.00000 0.00001 -0.00001 0.00000 3.12987 D78 -0.03199 0.00000 0.00000 -0.00001 -0.00001 -0.03200 D79 -0.01265 0.00000 0.00000 0.00000 0.00000 -0.01265 D80 3.10867 0.00000 -0.00001 0.00000 0.00000 3.10867 D81 -3.13348 0.00000 -0.00001 0.00001 0.00000 -3.13347 D82 0.00278 0.00000 0.00000 0.00001 0.00000 0.00279 D83 0.00904 0.00000 -0.00001 0.00000 -0.00001 0.00903 D84 -3.13789 0.00000 0.00000 -0.00001 0.00000 -3.13789 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13879 0.00000 -0.00001 0.00000 -0.00002 3.13877 D87 -3.11429 0.00000 0.00001 0.00000 0.00001 -3.11428 D88 0.01722 0.00000 0.00000 -0.00001 -0.00001 0.01721 D89 3.13988 0.00000 -0.00003 0.00000 -0.00004 3.13984 D90 0.00181 0.00000 -0.00001 0.00000 -0.00001 0.00181 D91 0.00832 0.00000 -0.00001 0.00000 -0.00001 0.00831 D92 -3.12974 0.00000 0.00001 0.00001 0.00002 -3.12973 D93 3.13976 0.00000 0.00003 0.00000 0.00003 3.13979 D94 0.00053 0.00000 0.00002 0.00001 0.00002 0.00056 D95 -0.00537 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13859 0.00000 -0.00001 0.00000 0.00000 3.13859 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13636 0.00000 -0.00001 0.00001 0.00000 -3.13636 D99 3.13909 0.00000 0.00002 -0.00001 0.00001 3.13910 D100 0.00286 0.00000 0.00001 0.00000 0.00001 0.00287 D101 -3.10715 0.00000 0.00000 -0.00004 -0.00004 -3.10720 D102 0.02515 0.00000 0.00000 -0.00002 -0.00002 0.02514 D103 0.00087 0.00000 -0.00002 -0.00001 -0.00003 0.00084 D104 3.13318 0.00000 -0.00001 0.00000 -0.00001 3.13317 D105 -0.02555 0.00000 0.00001 0.00002 0.00003 -0.02552 D106 3.10528 0.00000 0.00001 0.00005 0.00005 3.10533 D107 -3.13270 0.00000 0.00003 0.00000 0.00002 -3.13268 D108 -0.00187 0.00000 0.00002 0.00002 0.00005 -0.00183 D109 3.14047 0.00000 0.00001 0.00001 0.00002 3.14049 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 -0.00001 -0.00001 0.00824 D112 -3.13150 0.00000 -0.00001 -0.00002 -0.00003 -3.13152 D113 -3.14112 0.00000 0.00001 0.00000 0.00001 -3.14111 D114 -0.00086 0.00000 -0.00001 -0.00001 -0.00002 -0.00088 D115 -0.00139 0.00000 0.00002 0.00001 0.00003 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00041 0.00000 -0.00002 0.00000 -0.00002 0.00039 D118 3.14133 0.00000 -0.00002 0.00000 -0.00002 3.14131 D119 -3.13984 0.00000 0.00001 0.00000 0.00001 -3.13983 D120 0.00108 0.00000 0.00000 0.00001 0.00001 0.00109 D121 3.13226 0.00000 -0.00001 0.00001 0.00001 3.13227 D122 0.00124 0.00000 0.00000 -0.00001 -0.00002 0.00123 D123 -0.00867 0.00000 0.00000 0.00001 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 -0.00002 -0.00002 -3.13971 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000099 0.000004 NO Predicted change in Energy=-1.318988D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989182 7.925695 6.668387 2 9 0 -2.028227 10.802282 2.837124 3 9 0 2.391074 9.503442 -0.018451 4 8 0 1.075405 8.397946 4.446961 5 7 0 1.119837 11.156231 5.091811 6 7 0 2.129484 10.893563 5.951657 7 7 0 2.733722 12.507550 4.485862 8 7 0 -0.506145 7.357940 6.483846 9 7 0 3.780899 4.284142 11.992075 10 6 0 3.068685 11.728426 5.548354 11 6 0 1.501683 12.113378 4.226129 12 6 0 -0.106926 10.393204 5.136766 13 6 0 -0.065832 9.168213 4.181987 14 6 0 -1.361253 8.310584 4.364288 15 6 0 -1.360152 7.092983 3.428912 16 6 0 -1.492387 7.854122 5.793679 17 6 0 -2.205905 7.240064 8.036203 18 6 0 -0.887051 7.011777 7.763687 19 6 0 2.993851 4.749030 11.278849 20 6 0 0.112651 6.436719 8.682872 21 6 0 -0.104843 6.412603 10.065362 22 6 0 0.834230 5.857680 10.919774 23 6 0 2.016870 5.323207 10.396775 24 6 0 2.249856 5.351517 9.017959 25 6 0 1.301819 5.905246 8.171710 26 6 0 0.050707 9.656725 2.740767 27 6 0 1.176504 9.341478 1.982399 28 6 0 1.295288 9.822002 0.688261 29 6 0 0.326925 10.619097 0.100223 30 6 0 -0.801797 10.940476 0.845767 31 6 0 -0.918482 10.458247 2.137900 32 1 0 4.028378 11.781949 6.042002 33 1 0 0.857777 12.485240 3.442035 34 1 0 0.939014 7.978605 5.313720 35 1 0 -2.220397 8.942246 4.126641 36 1 0 -2.753836 7.027203 8.941828 37 1 0 -1.006046 6.846810 10.484581 38 1 0 0.661377 5.844253 11.989780 39 1 0 3.168283 4.939177 8.616031 40 1 0 1.476638 5.924578 7.102494 41 1 0 1.956777 8.728827 2.413400 42 1 0 0.456055 10.978184 -0.913503 43 1 0 -1.591178 11.560327 0.437619 44 1 0 -0.943966 11.045983 4.885498 45 1 0 -0.221649 10.056438 6.167656 46 1 0 -0.473571 6.482265 3.610720 47 1 0 -2.250192 6.481954 3.596890 48 1 0 -1.354131 7.413397 2.384675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886386 0.000000 3 F 8.726410 5.419549 0.000000 4 O 4.656031 4.243223 4.784664 0.000000 5 N 5.459486 3.888341 5.519287 2.833009 0.000000 6 N 5.960091 5.195691 6.135394 3.098918 1.351931 7 N 7.649081 5.320003 5.425026 4.431746 2.190403 8 N 2.553797 5.242024 7.434845 2.780614 4.359884 9 N 9.350753 12.650899 13.169109 9.009541 10.095569 10 C 7.239682 5.846967 6.033161 4.034641 2.081790 11 C 6.608266 4.013548 5.061545 3.746319 1.345861 12 C 4.091682 3.024417 5.797236 2.419668 1.445399 13 C 4.033858 2.886145 4.877750 1.402122 2.487128 14 C 2.847308 2.997607 5.891627 2.439625 3.844841 15 C 3.720396 3.815159 5.636161 2.944705 5.042376 16 C 1.735118 4.209512 7.182087 2.950076 4.268519 17 C 1.718876 6.304871 9.546336 4.999034 5.921686 18 C 2.540450 6.319908 8.804326 4.095530 5.323816 19 C 8.194160 11.538018 12.271787 7.979331 9.101846 20 C 3.987050 7.603570 9.503105 4.766156 6.015308 21 C 4.706199 8.672723 10.838181 6.074620 6.981264 22 C 6.080252 9.898080 11.634436 6.957616 7.881711 23 C 6.762720 10.175038 11.229038 6.763184 7.935457 24 C 6.292409 9.285234 9.945608 5.617303 7.098330 25 C 4.975429 7.970444 9.011782 4.487602 6.090299 26 C 5.259619 2.375616 3.621339 2.354916 2.986463 27 C 6.427741 3.624197 2.346234 2.640935 3.600691 28 C 7.597010 4.077292 1.342262 4.025433 4.604585 29 C 7.835289 3.615372 2.349358 4.938407 5.082634 30 C 6.912052 2.342804 3.606434 4.791340 4.665631 31 C 5.588105 1.356026 4.063824 3.681329 3.656161 32 H 8.031762 6.921955 6.678432 4.766097 3.123140 33 H 6.782174 3.395185 4.818411 4.214642 2.134643 34 H 4.155556 4.786564 5.732857 0.972482 3.190493 35 H 2.843392 2.271458 6.225945 3.355769 4.121947 36 H 2.455853 7.214233 10.624898 6.061836 6.846667 37 H 4.433978 8.670306 11.353932 6.572010 7.223050 38 H 6.780576 10.751146 12.671981 7.974138 8.718329 39 H 7.115264 9.735270 9.797491 5.807268 7.434246 40 H 4.912888 7.366781 8.021989 3.651081 5.616079 41 H 6.573617 4.512097 2.588926 2.240908 3.710343 42 H 8.869746 4.502199 2.592351 5.981288 6.044510 43 H 7.347614 2.554069 4.505231 5.760742 5.401333 44 H 4.134949 2.330418 6.127857 3.358910 2.077017 45 H 3.528461 3.861665 6.737955 2.719142 2.041218 46 H 4.214394 4.655959 5.523095 2.601627 5.155437 47 H 3.473411 4.392237 6.613730 3.931061 5.953213 48 H 4.613679 3.484776 4.916285 3.335418 5.240029 6 7 8 9 10 6 N 0.000000 7 N 2.262436 0.000000 8 N 4.441891 6.403683 0.000000 9 N 9.104849 11.183214 7.626767 0.000000 10 C 1.319753 1.359458 5.723260 9.871482 0.000000 11 C 2.204434 1.319376 5.634079 11.260625 2.086136 12 C 2.432270 3.600475 3.344672 9.971514 3.469399 13 C 3.305749 4.368182 2.961337 9.982433 4.271633 14 C 4.623501 5.864992 2.476139 10.041768 5.719092 15 C 5.743362 6.869824 3.183104 10.375344 6.752330 16 C 4.730867 6.420652 1.301999 8.886643 5.989473 17 C 6.040611 8.046816 2.304971 7.760685 7.359082 18 C 5.239388 7.352391 1.379460 6.863601 6.542348 19 C 8.178104 10.315376 6.484477 1.159421 9.030844 20 C 5.602732 7.831979 2.463183 5.388920 6.823892 21 C 6.480261 8.737085 3.725851 4.831310 7.663720 22 C 7.191661 9.445849 4.870815 3.508377 8.265023 23 C 7.127455 9.330999 5.081019 2.595466 8.101872 24 C 6.334901 8.484271 4.247706 3.511232 7.305725 25 C 5.522406 7.695859 2.868438 4.834150 6.626706 26 C 4.020062 4.286155 4.427769 11.329859 4.613316 27 C 4.367167 4.326230 5.198918 11.513173 4.689766 28 C 5.435758 4.868576 6.550234 12.830525 5.513610 29 C 6.128934 5.347219 7.216633 13.909628 6.199193 30 C 5.887675 5.310923 6.686547 13.767646 6.141321 31 C 4.901463 4.801162 5.354360 12.542269 5.398338 32 H 2.098379 2.150397 6.350510 9.575058 1.080539 33 H 3.232472 2.146914 6.115725 12.202698 3.146023 34 H 3.212656 4.941424 1.960332 8.144065 4.318762 35 H 5.104879 6.114224 3.317394 10.935198 6.144791 36 H 6.909173 8.944447 3.347115 7.715643 8.216989 37 H 6.837774 9.056184 4.064115 5.635127 8.049841 38 H 8.006859 10.247093 5.828350 3.487889 9.050447 39 H 6.605505 8.632926 4.888563 3.493143 7.450803 40 H 5.142124 7.194619 2.523624 5.648775 6.215675 41 H 4.151527 4.379212 4.951146 10.716047 4.479049 42 H 7.066679 6.056391 8.291729 14.913710 7.010300 43 H 6.685246 5.999188 7.442729 14.673362 6.918251 44 H 3.256688 3.977596 4.043274 10.888080 4.123890 45 H 2.505047 4.191730 2.731813 9.124892 3.742376 46 H 5.631645 6.881617 3.003785 9.652947 6.619986 47 H 6.647464 7.870036 3.484762 10.568045 7.721666 48 H 6.080337 6.861190 4.186330 11.334148 6.941877 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336622 1.553672 0.000000 14 C 4.762009 2.550954 1.564249 0.000000 15 C 5.833525 3.921581 2.559094 1.535409 0.000000 16 C 5.437179 2.966138 2.521793 1.506224 2.487758 17 C 7.211938 4.770193 4.811720 3.916938 4.686583 18 C 6.651818 4.352396 4.260656 3.669833 4.361272 19 C 10.305389 8.899253 8.902601 8.914188 9.277552 20 C 7.349586 5.317598 5.267910 4.932943 5.495810 21 C 8.317234 6.335317 6.496846 6.138660 6.788313 22 C 9.186083 7.409449 7.560920 7.335617 7.902803 23 C 9.189597 7.608092 7.599033 7.531734 7.942763 24 C 8.321307 6.785035 6.581505 6.591877 6.877668 25 C 7.358563 5.597965 5.332477 5.232023 5.566951 26 C 3.216640 2.511586 1.526218 2.538021 3.006134 27 C 3.580991 3.564176 2.532115 3.629924 3.685478 28 C 4.220132 4.699115 3.806075 4.780666 4.691489 29 C 4.542690 5.060239 4.349726 5.134338 5.134187 30 C 4.255416 4.381213 3.848756 4.428241 4.667718 31 C 3.599633 3.107419 2.563101 3.124949 3.631361 32 H 3.129126 4.455200 5.201330 6.626706 7.605978 33 H 1.080602 2.859961 3.521825 4.816887 5.830592 34 H 4.312284 2.637345 1.925020 2.510549 3.102094 35 H 4.890793 2.755430 2.167089 1.092521 2.155602 36 H 8.137348 5.728402 5.870722 4.953809 5.686733 37 H 8.555329 6.479541 6.782006 6.302919 7.068837 38 H 10.014105 8.261177 8.516993 8.265709 8.884501 39 H 8.574260 7.251116 6.928563 7.068266 7.214693 40 H 6.824613 5.132288 4.629227 4.609167 4.786204 41 H 3.866301 3.800756 2.722482 3.871720 3.835266 42 H 5.366361 6.104499 5.432530 6.186581 6.103275 43 H 4.921836 5.064303 4.697785 5.102199 5.381298 44 H 2.748689 1.090821 2.189079 2.815706 4.233328 45 H 3.312159 1.090553 2.180849 2.756599 4.192728 46 H 5.999148 4.214106 2.776132 2.167624 1.091813 47 H 6.795987 4.718335 3.511374 2.173246 1.092586 48 H 5.799694 4.243676 2.823017 2.173446 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432096 0.000000 18 C 2.226412 1.365927 0.000000 19 C 7.736603 6.614943 5.704191 0.000000 20 C 3.596194 2.537566 1.474787 4.229505 0.000000 21 C 4.717048 3.035892 2.503711 3.720475 1.399702 22 C 5.972920 4.412299 3.775663 2.453977 2.420680 23 C 6.317350 5.203697 4.268158 1.436046 2.793460 24 C 5.537455 4.938042 3.764286 2.455228 2.420247 25 C 4.154605 3.755560 2.486372 3.722113 1.399240 26 C 3.866625 6.242931 5.753683 10.278445 6.758764 27 C 4.884778 7.246045 6.565748 10.526981 7.380091 28 C 6.140763 8.539145 7.919698 11.865105 8.761996 29 C 6.585622 8.989598 8.556586 12.904723 9.549872 30 C 5.872335 8.207736 7.956102 12.711812 9.085166 31 C 4.524991 6.841355 6.597622 11.465533 7.750650 32 H 6.779995 7.966922 7.062590 8.829313 7.132924 33 H 5.700942 7.616061 7.188872 11.217282 8.037797 34 H 2.481444 4.224674 3.204934 7.087685 3.796245 35 H 2.119676 4.264072 4.328120 9.794158 5.699124 36 H 3.490830 1.079674 2.207520 6.609663 2.938107 37 H 4.822423 2.754789 2.728486 4.585927 2.160049 38 H 6.860754 5.079406 4.649796 2.673083 3.404079 39 H 6.179354 5.874706 4.633345 2.675291 3.403526 40 H 3.775082 4.020378 2.684437 4.596280 2.149498 41 H 4.907965 7.152639 6.297712 9.772947 6.925376 42 H 7.651306 10.057674 9.634830 13.924663 10.622299 43 H 6.514069 8.762480 8.651958 13.599579 9.855891 44 H 3.363560 5.099457 4.956010 9.799641 6.064801 45 H 2.569986 3.919273 3.501433 8.039423 4.420456 46 H 2.772235 4.812498 4.206956 8.592284 5.106120 47 H 2.698702 4.503797 4.416000 9.461264 5.608233 48 H 3.440154 5.717983 5.414170 10.252324 6.540079 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407962 1.399223 0.000000 24 C 2.787035 2.424273 1.398648 0.000000 25 C 2.412888 2.787966 2.408522 1.386192 0.000000 26 C 8.012379 9.052227 9.014412 7.923019 6.718186 27 C 8.692206 9.598472 9.362394 8.159104 7.080322 28 C 10.075435 10.982362 10.724508 9.501595 8.446480 29 C 10.825203 11.831785 11.701339 10.534281 9.397857 30 C 10.295062 11.401623 11.433299 10.360201 9.134998 31 C 8.937219 10.067697 10.158441 9.135221 7.878224 32 H 7.880407 8.312172 8.045219 7.305472 6.819488 33 H 9.037257 9.992081 10.050204 9.160721 8.115621 34 H 5.110783 5.994760 5.835268 4.726657 3.549444 35 H 6.792869 8.061758 8.388471 7.536677 6.163762 36 H 2.942317 4.260782 5.270683 5.277372 4.277874 37 H 1.084642 2.134101 3.386310 3.871405 3.400317 38 H 2.147905 1.083961 2.155577 3.405550 3.871891 39 H 3.871033 3.405683 2.155059 1.084010 2.148114 40 H 3.393794 3.871535 3.392017 2.143658 1.083586 41 H 8.256373 9.047762 8.679639 7.423767 6.446682 42 H 11.903555 12.899187 12.741165 11.554698 10.439881 43 H 11.018244 12.176961 12.292455 11.266105 10.008274 44 H 7.000238 8.154322 8.478849 7.726881 6.501532 45 H 5.336973 6.428613 6.730519 6.030659 4.854851 46 H 6.465541 7.451357 7.320946 6.159049 4.928245 47 H 6.815311 7.970445 8.111038 7.135566 5.820512 48 H 7.845717 8.947463 8.940150 7.825633 6.543575 26 27 28 29 30 26 C 0.000000 27 C 1.393528 0.000000 28 C 2.406050 1.385571 0.000000 29 C 2.823991 2.428308 1.385236 0.000000 30 C 2.442499 2.786108 2.381923 1.390371 0.000000 31 C 1.394708 2.379142 2.721588 2.393541 1.384113 32 H 5.588972 5.528966 6.322477 7.096317 7.144195 33 H 3.023844 3.480713 3.855843 3.864195 3.446896 34 H 3.197697 3.607149 4.991985 5.876002 5.636107 35 H 2.754822 4.036842 4.995645 5.051012 4.095056 36 H 7.296096 8.320883 9.608729 10.028299 9.201650 37 H 8.305360 9.125458 10.493607 11.128425 10.474089 38 H 10.022580 10.613369 11.997860 12.816885 12.341045 39 H 8.154340 8.206857 9.497348 10.623266 10.590284 40 H 5.914970 6.162845 7.507675 8.508358 8.336494 41 H 2.145057 1.081633 2.146789 3.402988 3.867634 42 H 3.906949 3.403543 2.146327 1.083171 2.163018 43 H 3.409395 3.869070 3.378799 2.163069 1.083478 44 H 2.742131 3.978657 4.912147 4.969532 4.043608 45 H 3.460855 4.470165 5.690328 6.118109 5.425919 46 H 3.332999 3.680933 4.777391 5.484319 5.256266 47 H 4.013260 4.746125 5.673312 5.998680 5.435526 48 H 2.670748 3.206779 3.962148 4.280325 3.887621 31 32 33 34 35 31 C 0.000000 32 H 6.439381 0.000000 33 H 2.994088 4.160187 0.000000 34 H 4.436749 4.953786 4.880528 0.000000 35 H 2.819278 7.125989 4.743063 3.509934 0.000000 36 H 7.837986 8.775821 8.548780 5.263599 5.209412 37 H 9.094900 8.332918 9.212121 5.639328 6.803594 38 H 10.992926 9.053672 10.826135 7.014436 8.929229 39 H 9.440760 7.361312 9.436722 5.011289 8.075708 40 H 7.137082 6.476482 7.538185 2.776289 5.624064 41 H 3.366587 5.174925 4.046793 3.163942 4.519904 42 H 3.386850 7.860445 4.626372 6.928855 6.059001 43 H 2.134961 7.939625 3.984892 6.557970 4.567182 44 H 2.809871 5.157844 2.720536 3.624609 2.575044 45 H 4.109253 4.588672 3.807000 2.528583 3.066294 46 H 4.263281 7.366501 6.151150 2.671075 3.060896 47 H 4.439933 8.572570 6.761870 3.918992 2.516855 48 H 3.085741 7.837838 5.633306 3.762616 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338246 0.000000 38 H 4.727902 2.459887 0.000000 39 H 6.287884 4.955357 4.299525 0.000000 40 H 4.742978 4.295665 4.955468 2.474565 0.000000 41 H 8.228352 8.801379 10.084933 7.368977 5.484701 42 H 11.092394 12.211564 13.888633 11.603353 9.530831 43 H 9.706831 11.113104 13.084339 11.548962 9.251688 44 H 5.989996 6.999046 8.950193 8.253517 6.083024 45 H 4.825377 5.436251 7.240121 6.608519 4.564029 46 H 5.823855 6.904085 8.479612 6.379448 4.038170 47 H 5.396232 7.008659 8.906430 7.545317 5.146765 48 H 6.715995 8.127156 9.938940 8.087261 5.699794 41 42 43 44 45 41 H 0.000000 42 H 4.287197 0.000000 43 H 4.950666 2.521028 0.000000 44 H 4.460358 5.965993 4.524054 0.000000 45 H 4.539001 7.172985 6.080347 1.773379 0.000000 46 H 3.519546 6.445625 6.091332 4.761707 4.401829 47 H 4.914028 6.919791 6.017073 4.919055 4.847758 48 H 3.562765 5.182901 4.587402 4.429225 4.751750 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773578 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327657 0.0729479 0.0654664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5752108664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5327602828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000220 0.000045 -0.000029 Rot= 1.000000 -0.000001 -0.000003 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1112 588. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1367 733. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000001675 0.000000095 -0.000000619 2 9 0.000000689 0.000001423 0.000000192 3 9 -0.000000038 0.000001146 0.000000014 4 8 0.000000780 0.000000840 -0.000000795 5 7 0.000009612 -0.000003483 0.000001236 6 7 -0.000003415 -0.000000085 0.000000856 7 7 0.000003251 0.000001994 -0.000000603 8 7 -0.000002536 -0.000000222 -0.000002194 9 7 -0.000001623 -0.000001271 -0.000002766 10 6 -0.000002953 -0.000002456 -0.000000836 11 6 -0.000003380 0.000001952 0.000002877 12 6 0.000000269 0.000000410 0.000002119 13 6 0.000000621 0.000000111 -0.000000115 14 6 0.000001156 0.000003419 0.000003049 15 6 -0.000002628 0.000001896 -0.000000434 16 6 -0.000001726 -0.000003973 0.000000805 17 6 -0.000002121 -0.000000641 0.000000601 18 6 -0.000000709 0.000000522 -0.000000216 19 6 0.000000895 -0.000002473 0.000000705 20 6 0.000000253 -0.000000115 -0.000000202 21 6 -0.000000303 -0.000001488 0.000003388 22 6 -0.000000445 -0.000000327 -0.000001148 23 6 -0.000000176 -0.000000991 -0.000001792 24 6 -0.000000677 -0.000001111 -0.000000832 25 6 0.000001882 -0.000002035 -0.000002220 26 6 0.000001505 0.000000588 -0.000000824 27 6 -0.000001802 0.000000193 0.000001258 28 6 -0.000000366 0.000000148 0.000001591 29 6 0.000000533 0.000001723 -0.000000277 30 6 -0.000000329 0.000001164 0.000002531 31 6 -0.000000440 -0.000000271 -0.000000930 32 1 0.000000986 -0.000000762 0.000000145 33 1 0.000001501 0.000000080 -0.000000580 34 1 0.000000190 0.000000202 -0.000000688 35 1 0.000000447 0.000000162 -0.000000436 36 1 0.000000723 -0.000000038 0.000000853 37 1 0.000000429 -0.000000758 -0.000000525 38 1 -0.000000196 -0.000001678 -0.000000436 39 1 -0.000000042 -0.000001161 -0.000001469 40 1 -0.000000146 -0.000000364 -0.000000916 41 1 -0.000000791 0.000000798 0.000000214 42 1 -0.000000244 0.000001404 0.000000184 43 1 -0.000000140 0.000001936 0.000000876 44 1 -0.000001070 -0.000000028 0.000000752 45 1 0.000000711 0.000001464 -0.000001019 46 1 0.000000184 0.000000874 -0.000000037 47 1 0.000000111 0.000000772 -0.000000681 48 1 -0.000000106 0.000000414 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009612 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004707 RMS 0.000000937 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 22 23 24 25 26 27 28 29 30 21 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= -3.22D-10 DEPred=-1.32D-09 R= 2.44D-01 Trust test= 2.44D-01 RLast= 4.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00094 0.00177 0.00332 0.00435 Eigenvalues --- 0.00554 0.00634 0.00845 0.01168 0.01395 Eigenvalues --- 0.01484 0.01629 0.01639 0.01824 0.01922 Eigenvalues --- 0.02040 0.02061 0.02071 0.02129 0.02170 Eigenvalues --- 0.02176 0.02198 0.02211 0.02231 0.02246 Eigenvalues --- 0.02272 0.02285 0.02345 0.02420 0.02516 Eigenvalues --- 0.02574 0.02754 0.03152 0.04010 0.04263 Eigenvalues --- 0.04862 0.04923 0.05093 0.05336 0.05506 Eigenvalues --- 0.05617 0.05804 0.06260 0.06376 0.06748 Eigenvalues --- 0.07352 0.07929 0.08135 0.08677 0.10057 Eigenvalues --- 0.11502 0.12317 0.13357 0.14216 0.15062 Eigenvalues --- 0.15176 0.15594 0.15634 0.15799 0.15875 Eigenvalues --- 0.15901 0.15943 0.16007 0.16067 0.16586 Eigenvalues --- 0.17491 0.18316 0.18999 0.19304 0.20454 Eigenvalues --- 0.20560 0.21209 0.22022 0.22124 0.22514 Eigenvalues --- 0.23089 0.23359 0.23750 0.24011 0.24441 Eigenvalues --- 0.24791 0.24886 0.25104 0.26139 0.26920 Eigenvalues --- 0.27401 0.27899 0.29136 0.30130 0.30610 Eigenvalues --- 0.32097 0.32972 0.33388 0.33710 0.34339 Eigenvalues --- 0.34551 0.34587 0.34646 0.35125 0.35420 Eigenvalues --- 0.35463 0.35502 0.35554 0.35633 0.35703 Eigenvalues --- 0.35805 0.35919 0.36072 0.36585 0.37295 Eigenvalues --- 0.37468 0.38021 0.39475 0.40746 0.41847 Eigenvalues --- 0.42839 0.43242 0.43849 0.45471 0.45523 Eigenvalues --- 0.45763 0.46543 0.46908 0.47205 0.47784 Eigenvalues --- 0.48725 0.49564 0.50320 0.50992 0.51855 Eigenvalues --- 0.52236 0.53201 0.53992 0.55454 0.59331 Eigenvalues --- 0.62848 0.67574 1.26139 Eigenvalue 1 is 7.37D-09 Eigenvector: D76 D75 D74 D73 D15 1 0.37287 0.37063 0.31870 0.31646 -0.26590 D16 D18 D19 D14 D17 1 -0.25643 -0.25490 -0.24543 -0.24089 -0.22990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-4.71498508D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00948 -0.00285 0.86727 0.03483 0.11023 Iteration 1 RMS(Cart)= 0.00010287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55478 0.00000 -0.00001 0.00000 -0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00001 0.00000 0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00001 0.00000 0.00001 2.49327 R13 2.46042 0.00000 0.00000 0.00000 -0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06085 0.00000 0.00000 0.00000 -0.00001 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00001 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64505 0.00000 0.00000 0.00000 0.00001 2.64506 R34 2.64418 0.00000 0.00001 0.00000 0.00001 2.64419 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63339 0.00000 -0.00001 0.00000 -0.00001 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 -0.00001 1.86623 A3 1.91281 0.00000 0.00001 0.00000 0.00001 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78668 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 -0.00001 0.00000 -0.00001 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01090 0.00000 0.00001 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15018 0.00000 -0.00001 0.00000 -0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14408 0.00000 0.00001 0.00000 0.00001 2.14409 A14 2.20989 0.00000 -0.00001 0.00000 -0.00001 2.20988 A15 1.95483 0.00000 -0.00001 0.00000 -0.00001 1.95481 A16 1.90519 0.00000 0.00001 0.00000 0.00002 1.90521 A17 1.85636 0.00000 -0.00001 0.00000 -0.00001 1.85636 A18 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A19 1.91794 0.00000 0.00001 0.00000 0.00001 1.91795 A20 1.89845 0.00000 0.00000 0.00000 -0.00001 1.89844 A21 1.91616 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00867 D124 -3.13971 0.00000 0.00002 0.00000 0.00002 -3.13969 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000573 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-9.410065D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989260 7.925586 6.668356 2 9 0 -2.028216 10.802320 2.837156 3 9 0 2.391079 9.503456 -0.018413 4 8 0 1.075352 8.397857 4.446938 5 7 0 1.119895 11.156110 5.091820 6 7 0 2.129510 10.893432 5.951690 7 7 0 2.733801 12.507424 4.485916 8 7 0 -0.506218 7.357877 6.483809 9 7 0 3.781028 4.284445 11.992068 10 6 0 3.068732 11.728282 5.548405 11 6 0 1.501756 12.113271 4.226163 12 6 0 -0.106905 10.393138 5.136789 13 6 0 -0.065866 9.168161 4.181991 14 6 0 -1.361313 8.310570 4.364276 15 6 0 -1.360246 7.093007 3.428848 16 6 0 -1.492466 7.854046 5.793646 17 6 0 -2.205970 7.239968 8.036174 18 6 0 -0.887110 7.011712 7.763654 19 6 0 2.993946 4.749268 11.278839 20 6 0 0.112626 6.436717 8.682845 21 6 0 -0.104869 6.412596 10.065338 22 6 0 0.834245 5.857750 10.919752 23 6 0 2.016924 5.323362 10.396756 24 6 0 2.249911 5.351674 9.017941 25 6 0 1.301835 5.905325 8.171685 26 6 0 0.050683 9.656703 2.740780 27 6 0 1.176473 9.341445 1.982412 28 6 0 1.295291 9.822018 0.688296 29 6 0 0.326964 10.619175 0.100278 30 6 0 -0.801756 10.940559 0.845824 31 6 0 -0.918476 10.458273 2.137931 32 1 0 4.028420 11.781786 6.042067 33 1 0 0.857884 12.485129 3.442037 34 1 0 0.938950 7.978506 5.313689 35 1 0 -2.220436 8.942267 4.126645 36 1 0 -2.753883 7.027116 8.941813 37 1 0 -1.006103 6.846745 10.484549 38 1 0 0.661392 5.844316 11.989758 39 1 0 3.168371 4.939404 8.616018 40 1 0 1.476655 5.924665 7.102469 41 1 0 1.956724 8.728759 2.413403 42 1 0 0.456120 10.978302 -0.913431 43 1 0 -1.591110 11.560461 0.437697 44 1 0 -0.943930 11.045947 4.885546 45 1 0 -0.221618 10.056370 6.167676 46 1 0 -0.473673 6.482269 3.610637 47 1 0 -2.250294 6.481984 3.596799 48 1 0 -1.354211 7.413452 2.384620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886440 0.000000 3 F 8.726431 5.419547 0.000000 4 O 4.656051 4.243227 4.784647 0.000000 5 N 5.459569 3.888352 5.519208 2.832987 0.000000 6 N 5.960162 5.195702 6.135356 3.098939 1.351925 7 N 7.649163 5.320018 5.424966 4.431762 2.190402 8 N 2.553791 5.242017 7.434833 2.780606 4.359868 9 N 9.350755 12.650788 13.168967 9.009430 10.095288 10 C 7.239754 5.846978 6.033120 4.034665 2.081782 11 C 6.608346 4.013556 5.061468 3.746314 1.345860 12 C 4.091757 3.024430 5.797204 2.419664 1.445402 13 C 4.033886 2.886152 4.877745 1.402121 2.487118 14 C 2.847316 2.997611 5.891637 2.439630 3.844842 15 C 3.720388 3.815139 5.636161 2.944704 5.042359 16 C 1.735116 4.209535 7.182096 2.950092 4.268561 17 C 1.718878 6.304898 9.546341 4.999040 5.921720 18 C 2.540449 6.319907 8.804311 4.095518 5.323796 19 C 8.194163 11.537919 12.271661 7.979228 9.101588 20 C 3.987054 7.603537 9.503059 4.766112 6.015207 21 C 4.706202 8.672690 10.838137 6.074587 6.981178 22 C 6.080255 9.898021 11.634361 6.957557 7.881561 23 C 6.762722 10.174954 11.228933 6.763092 7.935235 24 C 6.292415 9.285151 9.945498 5.617196 7.098087 25 C 4.975435 7.970383 9.011699 4.487511 6.090108 26 C 5.259646 2.375615 3.621337 2.354913 2.986440 27 C 6.427757 3.624193 2.346235 2.640922 3.600643 28 C 7.597035 4.077289 1.342264 4.025419 4.604519 29 C 7.835331 3.615372 2.349359 4.938399 5.082571 30 C 6.912099 2.342801 3.606434 4.791335 4.665586 31 C 5.588147 1.356026 4.063822 3.681328 3.656145 32 H 8.031833 6.921968 6.678404 4.766132 3.123133 33 H 6.782262 3.395188 4.818275 4.214607 2.134649 34 H 4.155569 4.786566 5.732841 0.972481 3.190475 35 H 2.843418 2.271460 6.225955 3.355770 4.121950 36 H 2.455863 7.214264 10.624903 6.061838 6.846692 37 H 4.433976 8.670289 11.353906 6.571998 7.223020 38 H 6.780580 10.751090 12.671910 7.974088 8.718196 39 H 7.115272 9.735171 9.797355 5.807138 7.433953 40 H 4.912895 7.366718 8.021900 3.650968 5.615871 41 H 6.573619 4.512091 2.588929 2.240887 3.710287 42 H 8.869792 4.502199 2.592353 5.981279 6.044440 43 H 7.347670 2.554064 4.505234 5.760738 5.401288 44 H 4.135025 2.330436 6.127836 3.358907 2.077031 45 H 3.528563 3.861684 6.737923 2.719143 2.041213 46 H 4.214378 4.655933 5.523077 2.601606 5.155400 47 H 3.473402 4.392230 6.613728 3.931060 5.953210 48 H 4.613682 3.484752 4.916288 3.335414 5.240002 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441887 6.403681 0.000000 9 N 9.104526 11.182862 7.626754 0.000000 10 C 1.319754 1.359458 5.723258 9.871113 0.000000 11 C 2.204434 1.319380 5.634066 11.260324 2.086134 12 C 2.432265 3.600479 3.344656 9.971309 3.469396 13 C 3.305764 4.368201 2.961318 9.982314 4.271652 14 C 4.623517 5.865010 2.476133 10.041742 5.719110 15 C 5.743376 6.869827 3.183129 10.375426 6.752343 16 C 4.730916 6.420702 1.301996 8.886632 5.989522 17 C 6.040635 8.046848 2.304972 7.760694 7.359106 18 C 5.239367 7.352375 1.379461 6.863598 6.542327 19 C 8.177807 10.315061 6.484466 1.159420 9.030510 20 C 5.602619 7.831874 2.463182 5.388915 6.823777 21 C 6.480157 8.736986 3.725854 4.831305 7.663611 22 C 7.191484 9.445672 4.870812 3.508373 8.264832 23 C 7.127199 9.330739 5.081009 2.595464 8.101593 24 C 6.334625 8.483995 4.247696 3.511229 7.305428 25 C 5.522195 7.695657 2.868430 4.834147 6.626489 26 C 4.020071 4.286167 4.427754 11.329738 4.613330 27 C 4.367163 4.326225 5.198901 11.513043 4.689770 28 C 5.435731 4.868535 6.550221 12.830389 5.513583 29 C 6.128900 5.347164 7.216628 13.909494 6.199153 30 C 5.887650 5.310885 6.686541 13.767517 6.141291 31 C 4.901463 4.801164 5.354350 12.542149 5.398341 32 H 2.098380 2.150394 6.350515 9.574646 1.080539 33 H 3.232474 2.146914 6.115706 12.202419 3.146021 34 H 3.212674 4.941437 1.960324 8.143970 4.318782 35 H 5.104887 6.114236 3.317387 10.935162 6.144801 36 H 6.909180 8.944466 3.347116 7.715657 8.216996 37 H 6.837731 9.056145 4.064119 5.635124 8.049795 38 H 8.006698 10.246929 5.828349 3.487884 9.050269 39 H 6.605174 8.632585 4.888551 3.493141 7.450439 40 H 5.141902 7.194406 2.523614 5.648773 6.215448 41 H 4.151523 4.379208 4.951122 10.715915 4.479056 42 H 7.066635 6.056318 8.291727 14.913573 7.010246 43 H 6.685213 5.999139 7.442727 14.673233 6.918210 44 H 3.256679 3.977603 4.043253 10.887874 4.123884 45 H 2.505021 4.191716 2.731813 9.124683 3.742351 46 H 5.631648 6.881605 3.003809 9.653047 6.619987 47 H 6.647486 7.870048 3.484799 10.568187 7.721687 48 H 6.080343 6.861183 4.186351 11.334215 6.941882 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336624 1.553671 0.000000 14 C 4.762014 2.550962 1.564249 0.000000 15 C 5.833508 3.921580 2.559084 1.535411 0.000000 16 C 5.437221 2.966181 2.521809 1.506225 2.487757 17 C 7.211970 4.770219 4.811726 3.916946 4.686609 18 C 6.651800 4.352377 4.260637 3.669833 4.361309 19 C 10.305117 8.899063 8.902490 8.914165 9.277633 20 C 7.349487 5.317516 5.267859 4.932937 5.495868 21 C 8.317145 6.335244 6.496802 6.138653 6.788368 22 C 9.185927 7.409330 7.560849 7.335603 7.902866 23 C 9.189369 7.607926 7.598934 7.531714 7.942837 24 C 8.321062 6.784857 6.581399 6.591859 6.877749 25 C 7.358377 5.597822 5.332388 5.232010 5.567025 26 C 3.216629 2.511579 1.526220 2.538021 3.006110 27 C 3.580956 3.564157 2.532110 3.629923 3.685457 28 C 4.220068 4.699087 3.806072 4.780675 4.691481 29 C 4.542618 5.060215 4.349728 5.134356 5.134191 30 C 4.255363 4.381195 3.848758 4.428256 4.667717 31 C 3.599619 3.107417 2.563106 3.124955 3.631341 32 H 3.129125 4.455197 5.201355 6.626730 7.606003 33 H 1.080602 2.859970 3.521807 4.816877 5.830545 34 H 4.312279 2.637338 1.925013 2.510550 3.102102 35 H 4.890796 2.755437 2.167086 1.092520 2.155600 36 H 8.137371 5.728421 5.870726 4.953822 5.686770 37 H 8.555294 6.479506 6.781980 6.302912 7.068874 38 H 10.013962 8.261068 8.516929 8.265696 8.884562 39 H 8.573961 7.250909 6.928439 7.068247 7.214784 40 H 6.824413 5.132135 4.629129 4.609155 4.786285 41 H 3.866266 3.800730 2.722470 3.871712 3.835244 42 H 5.366277 6.104472 5.432532 6.186603 6.103285 43 H 4.921777 5.064284 4.697788 5.102218 5.381304 44 H 2.748699 1.090822 2.189078 2.815709 4.233323 45 H 3.312150 1.090550 2.180853 2.756624 4.192753 46 H 5.999115 4.214090 2.776107 2.167616 1.091814 47 H 6.795982 4.718349 3.511371 2.173254 1.092585 48 H 5.799666 4.243670 2.823009 2.173456 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736594 6.614952 5.704189 0.000000 20 C 3.596195 2.537575 1.474789 4.229500 0.000000 21 C 4.717050 3.035898 2.503715 3.720470 1.399704 22 C 5.972918 4.412307 3.775664 2.453974 2.420679 23 C 6.317341 5.203706 4.268157 1.436046 2.793456 24 C 5.537448 4.938056 3.764288 2.455228 2.420247 25 C 4.154601 3.755574 2.486376 3.722111 1.399243 26 C 3.866636 6.242939 5.753669 10.278335 6.758719 27 C 4.884782 7.246045 6.565729 10.526864 7.380042 28 C 6.140774 8.539152 7.919684 11.864984 8.761950 29 C 6.585644 8.989619 8.556582 12.904605 9.549835 30 C 5.872358 8.207760 7.956099 12.711698 9.085130 31 C 4.525010 6.841374 6.597615 11.465426 7.750611 32 H 6.780047 7.966944 7.062571 8.828943 7.132805 33 H 5.700977 7.616102 7.188858 11.217031 8.037709 34 H 2.481458 4.224675 3.204920 7.087595 3.796200 35 H 2.119683 4.264088 4.328122 9.794126 5.699116 36 H 3.490837 1.079675 2.207518 6.609676 2.938113 37 H 4.822424 2.754786 2.728487 4.585924 2.160050 38 H 6.860753 5.079413 4.649798 2.673078 3.404079 39 H 6.179347 5.874722 4.633348 2.675294 3.403526 40 H 3.775078 4.020393 2.684441 4.596281 2.149502 41 H 4.907960 7.152627 6.297684 9.772827 6.925320 42 H 7.651330 10.057699 9.634828 13.924543 10.622264 43 H 6.514095 8.762510 8.651959 13.599466 9.855858 44 H 3.363595 5.099478 4.955985 9.799451 6.064717 45 H 2.570056 3.919319 3.501424 8.039228 4.420371 46 H 2.772226 4.812519 4.206994 8.592381 5.106185 47 H 2.698702 4.503838 4.416058 9.461401 5.608325 48 H 3.440159 5.718011 5.414203 10.252390 6.540127 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012339 9.052160 9.014318 7.922918 6.718106 27 C 8.692162 9.598401 9.362293 8.158996 7.080236 28 C 10.075392 10.982289 10.724405 9.501487 8.446398 29 C 10.825165 11.831716 11.701242 10.534183 9.397785 30 C 10.295025 11.401556 11.433205 10.360107 9.134929 31 C 8.937183 10.067632 10.158350 9.135128 7.878153 32 H 7.880291 8.311966 8.044916 7.305153 6.819262 33 H 9.037182 9.991943 10.049995 9.160493 8.115447 34 H 5.110753 5.994707 5.835185 4.726558 3.549353 35 H 6.792859 8.061738 8.388444 7.536653 6.163746 36 H 2.942315 4.260788 5.270695 5.277391 4.277892 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405552 3.871895 39 H 3.871037 3.405686 2.155060 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256324 9.047686 8.679532 7.423650 6.446586 42 H 11.903519 12.899118 12.741067 11.554600 10.439812 43 H 11.018208 12.176894 12.292363 11.266014 10.008210 44 H 7.000158 8.154197 8.478683 7.726710 6.501397 45 H 5.336899 6.428490 6.730346 6.030475 4.854703 46 H 6.465604 7.451432 7.321035 6.159147 4.928332 47 H 6.815399 7.970552 8.111164 7.135701 5.820631 48 H 7.845763 8.947515 8.940210 7.825700 6.543635 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823992 2.428310 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393542 1.384112 32 H 5.588994 5.528983 6.322463 7.096287 7.144173 33 H 3.023794 3.480626 3.855720 3.864067 3.446800 34 H 3.197690 3.607136 4.991971 5.875995 5.636101 35 H 2.754818 4.036839 4.995652 5.051029 4.095072 36 H 7.296104 8.320883 9.608737 10.028323 9.201678 37 H 8.305337 9.125432 10.493581 11.128404 10.474068 38 H 10.022518 10.613303 11.997791 12.816819 12.340980 39 H 8.154220 8.206726 9.497217 10.623145 10.590170 40 H 5.914883 6.162749 7.507588 8.508284 8.336424 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906950 3.403545 2.146330 1.083171 2.163020 43 H 3.409395 3.869069 3.378801 2.163072 1.083478 44 H 2.742130 3.978646 4.912130 4.969516 4.043597 45 H 3.460852 4.470147 5.690302 6.118089 5.425907 46 H 3.332961 3.680895 4.777366 5.484307 5.256251 47 H 4.013241 4.746103 5.673304 5.998689 5.435533 48 H 2.670721 3.206757 3.962141 4.280330 3.887619 31 32 33 34 35 31 C 0.000000 32 H 6.439390 0.000000 33 H 2.994043 4.160185 0.000000 34 H 4.436745 4.953816 4.880502 0.000000 35 H 2.819283 7.126002 4.743060 3.509932 0.000000 36 H 7.838008 8.775822 8.548819 5.263596 5.209436 37 H 9.094880 8.332869 9.212100 5.639318 6.803585 38 H 10.992865 9.053478 10.826012 7.014393 8.929210 39 H 9.440648 7.360917 9.436440 5.011171 8.075681 40 H 7.137009 6.476250 7.537992 2.776171 5.624050 41 H 3.366582 5.174949 4.046709 3.163922 4.519894 42 H 3.386851 7.860398 4.626235 6.928848 6.059023 43 H 2.134960 7.939588 3.984802 6.557965 4.567202 44 H 2.809874 5.157835 2.720569 3.624601 2.575047 45 H 4.109255 4.588645 3.807007 2.528582 3.066318 46 H 4.263252 7.366517 6.151081 2.671070 3.060887 47 H 4.439922 8.572601 6.761839 3.919001 2.516867 48 H 3.085717 7.837855 5.633241 3.762622 2.474322 36 37 38 39 40 36 H 0.000000 37 H 2.338226 0.000000 38 H 4.727905 2.459890 0.000000 39 H 6.287907 4.955360 4.299528 0.000000 40 H 4.742999 4.295671 4.955472 2.474565 0.000000 41 H 8.228338 8.801347 10.084864 7.368835 5.484592 42 H 11.092423 12.211544 13.888566 11.603232 9.530761 43 H 9.706867 11.113082 13.084273 11.548853 9.251626 44 H 5.990012 6.999000 8.950076 8.253321 6.082887 45 H 4.825410 5.436221 7.240010 6.608309 4.563875 46 H 5.823887 6.904129 8.479684 6.379558 4.038267 47 H 5.396291 7.008721 8.906532 7.545465 5.146890 48 H 6.716035 8.127188 9.938990 8.087335 5.699859 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521033 0.000000 44 H 4.460341 5.965974 4.524039 0.000000 45 H 4.538975 7.172961 6.080334 1.773374 0.000000 46 H 3.519505 6.445620 6.091326 4.761689 4.401838 47 H 4.914002 6.919807 6.017091 4.919066 4.847801 48 H 3.562745 5.182914 4.587408 4.429219 4.751768 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327628 0.0729499 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5806635326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5382127490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000126 -0.000042 0.000042 Rot= 1.000000 0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1367 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3645 3620. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000438 0.000000192 0.000000187 2 9 0.000000151 0.000001258 0.000000917 3 9 -0.000000775 0.000000897 0.000000415 4 8 0.000000103 0.000000221 -0.000000407 5 7 0.000000038 0.000000688 0.000001102 6 7 0.000000721 -0.000000942 0.000000219 7 7 -0.000000040 -0.000000498 0.000000269 8 7 0.000000258 -0.000000780 0.000000627 9 7 -0.000000150 -0.000002125 -0.000001200 10 6 0.000000160 -0.000000280 0.000000586 11 6 0.000001894 0.000000422 0.000000470 12 6 0.000000875 0.000000293 0.000000217 13 6 0.000000083 0.000000462 -0.000000531 14 6 -0.000000746 -0.000000108 -0.000000476 15 6 -0.000000054 0.000000638 -0.000000271 16 6 -0.000000208 0.000000740 0.000000076 17 6 0.000000426 -0.000000110 -0.000000071 18 6 0.000000084 0.000000204 -0.000000319 19 6 0.000000020 -0.000001951 -0.000000942 20 6 -0.000000116 -0.000000833 -0.000000762 21 6 0.000000160 -0.000000803 -0.000000597 22 6 -0.000000447 -0.000000989 -0.000000501 23 6 0.000000038 -0.000001325 -0.000001109 24 6 -0.000000143 -0.000001032 -0.000001094 25 6 -0.000000800 -0.000000620 -0.000000310 26 6 -0.000000376 0.000000476 0.000000239 27 6 -0.000000338 0.000000840 0.000000272 28 6 0.000000279 0.000000994 -0.000000212 29 6 -0.000000259 0.000001163 0.000001039 30 6 0.000000091 0.000001070 0.000000563 31 6 0.000000166 0.000000883 0.000000342 32 1 0.000000514 -0.000000805 0.000000393 33 1 0.000000444 0.000000389 0.000001013 34 1 0.000000378 -0.000000445 0.000000448 35 1 -0.000000219 0.000000614 0.000000518 36 1 -0.000000084 -0.000000294 -0.000000398 37 1 0.000000243 -0.000000984 -0.000000153 38 1 0.000000095 -0.000001523 -0.000000568 39 1 -0.000000384 -0.000001308 -0.000001074 40 1 -0.000000295 -0.000000585 -0.000000743 41 1 -0.000000062 0.000000247 0.000000048 42 1 -0.000000082 0.000001400 0.000000538 43 1 0.000000157 0.000001379 0.000000782 44 1 0.000000336 0.000000650 0.000000353 45 1 0.000000205 -0.000000346 0.000000723 46 1 -0.000000737 0.000000527 -0.000000475 47 1 -0.000000630 0.000000895 -0.000000123 48 1 -0.000000538 0.000001145 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002125 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001017 RMS 0.000000223 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 22 23 24 25 26 27 28 29 30 21 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= -9.21D-10 DEPred=-9.41D-10 R= 9.79D-01 Trust test= 9.79D-01 RLast= 2.96D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00203 0.00480 0.00525 0.00653 Eigenvalues --- 0.00767 0.00824 0.01105 0.01207 0.01369 Eigenvalues --- 0.01568 0.01696 0.01845 0.01932 0.02025 Eigenvalues --- 0.02044 0.02084 0.02129 0.02145 0.02179 Eigenvalues --- 0.02189 0.02217 0.02237 0.02239 0.02277 Eigenvalues --- 0.02286 0.02317 0.02437 0.02563 0.02620 Eigenvalues --- 0.02778 0.02918 0.03178 0.03666 0.04127 Eigenvalues --- 0.04527 0.04901 0.05191 0.05412 0.05600 Eigenvalues --- 0.05627 0.05880 0.06391 0.06757 0.07102 Eigenvalues --- 0.07534 0.08076 0.08320 0.08850 0.11382 Eigenvalues --- 0.12635 0.12946 0.13587 0.14450 0.15074 Eigenvalues --- 0.15151 0.15549 0.15659 0.15832 0.15925 Eigenvalues --- 0.15963 0.16001 0.16022 0.16331 0.16906 Eigenvalues --- 0.17908 0.18403 0.19751 0.20350 0.20570 Eigenvalues --- 0.21339 0.21924 0.22183 0.22501 0.22721 Eigenvalues --- 0.23196 0.23326 0.23659 0.23915 0.24560 Eigenvalues --- 0.24687 0.24902 0.25964 0.26236 0.27712 Eigenvalues --- 0.28159 0.28445 0.30250 0.30483 0.31458 Eigenvalues --- 0.32291 0.33001 0.33604 0.34200 0.34471 Eigenvalues --- 0.34543 0.34690 0.34743 0.35260 0.35456 Eigenvalues --- 0.35474 0.35539 0.35562 0.35697 0.35829 Eigenvalues --- 0.35890 0.36034 0.36144 0.37006 0.37742 Eigenvalues --- 0.38242 0.38761 0.40245 0.41078 0.42430 Eigenvalues --- 0.43138 0.43625 0.44113 0.45129 0.45731 Eigenvalues --- 0.45968 0.46092 0.47241 0.47456 0.48082 Eigenvalues --- 0.49209 0.49889 0.50727 0.51379 0.52005 Eigenvalues --- 0.52085 0.54087 0.54537 0.55731 0.59281 Eigenvalues --- 0.63438 0.66487 1.26318 Eigenvalue 1 is 1.51D-06 Eigenvector: D36 D33 D30 D75 D63 1 -0.25926 -0.24917 -0.21195 0.19624 -0.19042 D38 D37 D35 D7 D34 1 -0.18999 -0.18173 -0.17990 -0.17493 -0.17164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-2.64713632D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10355 0.01179 0.01541 0.81820 0.05105 Iteration 1 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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3.10529 D107 -3.13268 0.00000 0.00000 0.00000 0.00001 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13227 0.00000 -0.00001 0.00000 -0.00001 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 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 0.000019 0.000004 NO Predicted change in Energy=-6.260220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989257 7.925581 6.668355 2 9 0 -2.028229 10.802300 2.837148 3 9 0 2.391100 9.503497 -0.018396 4 8 0 1.075355 8.397860 4.446932 5 7 0 1.119885 11.156109 5.091819 6 7 0 2.129499 10.893417 5.951685 7 7 0 2.733801 12.507415 4.485920 8 7 0 -0.506212 7.357878 6.483813 9 7 0 3.781021 4.284424 11.992067 10 6 0 3.068726 11.728263 5.548405 11 6 0 1.501753 12.113274 4.226167 12 6 0 -0.106916 10.393138 5.136777 13 6 0 -0.065870 9.168156 4.181986 14 6 0 -1.361315 8.310556 4.364273 15 6 0 -1.360245 7.092995 3.428843 16 6 0 -1.492462 7.854039 5.793646 17 6 0 -2.205964 7.239975 8.036178 18 6 0 -0.887104 7.011720 7.763659 19 6 0 2.993942 4.749255 11.278840 20 6 0 0.112632 6.436727 8.682850 21 6 0 -0.104851 6.412629 10.065345 22 6 0 0.834261 5.857780 10.919758 23 6 0 2.016926 5.323363 10.396758 24 6 0 2.249902 5.351652 9.017940 25 6 0 1.301827 5.905309 8.171686 26 6 0 0.050678 9.656699 2.740776 27 6 0 1.176478 9.341458 1.982417 28 6 0 1.295302 9.822041 0.688305 29 6 0 0.326971 10.619191 0.100285 30 6 0 -0.801759 10.940559 0.845823 31 6 0 -0.918484 10.458263 2.137927 32 1 0 4.028414 11.781756 6.042066 33 1 0 0.857881 12.485144 3.442048 34 1 0 0.938963 7.978519 5.313691 35 1 0 -2.220442 8.942249 4.126644 36 1 0 -2.753879 7.027120 8.941816 37 1 0 -1.006076 6.846795 10.484557 38 1 0 0.661416 5.844360 11.989765 39 1 0 3.168349 4.939357 8.616012 40 1 0 1.476637 5.924630 7.102468 41 1 0 1.956731 8.728778 2.413412 42 1 0 0.456131 10.978326 -0.913421 43 1 0 -1.591114 11.560457 0.437693 44 1 0 -0.943935 11.045949 4.885516 45 1 0 -0.221647 10.056375 6.167664 46 1 0 -0.473671 6.482258 3.610628 47 1 0 -2.250292 6.481970 3.596797 48 1 0 -1.354216 7.413444 2.384616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886434 0.000000 3 F 8.726437 5.419547 0.000000 4 O 4.656053 4.243227 4.784640 0.000000 5 N 5.459563 3.888360 5.519186 2.832985 0.000000 6 N 5.960145 5.195705 6.135323 3.098921 1.351924 7 N 7.649158 5.320037 5.424927 4.431750 2.190403 8 N 2.553792 5.242017 7.434838 2.780611 4.359862 9 N 9.350753 12.650796 13.168972 9.009442 10.095303 10 C 7.239739 5.846988 6.033078 4.034644 2.081781 11 C 6.608345 4.013577 5.061441 3.746313 1.345861 12 C 4.091755 3.024426 5.797185 2.419666 1.445402 13 C 4.033883 2.886151 4.877741 1.402122 2.487121 14 C 2.847314 2.997611 5.891647 2.439634 3.844847 15 C 3.720392 3.815134 5.636184 2.944711 5.042364 16 C 1.735116 4.209533 7.182103 2.950095 4.268558 17 C 1.718878 6.304892 9.546344 4.999044 5.921709 18 C 2.540448 6.319903 8.804314 4.095522 5.323786 19 C 8.194161 11.537925 12.271665 7.979239 9.101599 20 C 3.987052 7.603535 9.503061 4.766117 6.015200 21 C 4.706204 8.672682 10.838130 6.074585 6.981156 22 C 6.080256 9.898016 11.634354 6.957557 7.881545 23 C 6.762721 10.174956 11.228934 6.763099 7.935237 24 C 6.292411 9.285158 9.945507 5.617210 7.098104 25 C 4.975430 7.970388 9.011710 4.487526 6.090122 26 C 5.259644 2.375615 3.621336 2.354911 2.986442 27 C 6.427758 3.624193 2.346234 2.640917 3.600631 28 C 7.597039 4.077290 1.342263 4.025413 4.604502 29 C 7.835333 3.615372 2.349359 4.938394 5.082558 30 C 6.912100 2.342801 3.606434 4.791332 4.665582 31 C 5.588145 1.356026 4.063822 3.681327 3.656148 32 H 8.031814 6.921977 6.678358 4.766106 3.123131 33 H 6.782267 3.395217 4.818262 4.214615 2.134648 34 H 4.155578 4.786568 5.732836 0.972481 3.190461 35 H 2.843411 2.271461 6.225967 3.355774 4.121956 36 H 2.455862 7.214258 10.624906 6.061842 6.846683 37 H 4.433980 8.670276 11.353894 6.571992 7.222986 38 H 6.780582 10.751082 12.671899 7.974085 8.718173 39 H 7.115265 9.735183 9.797371 5.807158 7.433986 40 H 4.912887 7.366730 8.021922 3.650995 5.615902 41 H 6.573619 4.512090 2.588929 2.240879 3.710271 42 H 8.869796 4.502199 2.592353 5.981273 6.044425 43 H 7.347672 2.554066 4.505233 5.760736 5.401287 44 H 4.135040 2.330423 6.127803 3.358908 2.077029 45 H 3.528546 3.861668 6.737912 2.719155 2.041217 46 H 4.214386 4.655929 5.523098 2.601618 5.155408 47 H 3.473407 4.392223 6.613755 3.931067 5.953214 48 H 4.613682 3.484742 4.916318 3.335421 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441865 6.403669 0.000000 9 N 9.104533 11.182866 7.626752 0.000000 10 C 1.319753 1.359458 5.723235 9.871113 0.000000 11 C 2.204434 1.319379 5.634064 11.260336 2.086133 12 C 2.432263 3.600479 3.344659 9.971331 3.469394 13 C 3.305754 4.368201 2.961320 9.982323 4.271644 14 C 4.623508 5.865014 2.476135 10.041743 5.719103 15 C 5.743366 6.869830 3.183139 10.375427 6.752335 16 C 4.730898 6.420697 1.301996 8.886630 5.989506 17 C 6.040612 8.046834 2.304972 7.760691 7.359083 18 C 5.239342 7.352359 1.379460 6.863598 6.542301 19 C 8.177809 10.315060 6.484464 1.159420 9.030505 20 C 5.602597 7.831857 2.463179 5.388915 6.823751 21 C 6.480121 8.736952 3.725850 4.831306 7.663569 22 C 7.191455 9.445642 4.870808 3.508374 8.264794 23 C 7.127191 9.330729 5.081006 2.595465 8.101577 24 C 6.334633 8.484002 4.247694 3.511230 7.305430 25 C 5.522197 7.695662 2.868428 4.834148 6.626486 26 C 4.020062 4.286170 4.427756 11.329747 4.613325 27 C 4.367141 4.326207 5.198904 11.513050 4.689745 28 C 5.435706 4.868510 6.550226 12.830395 5.513554 29 C 6.128881 5.347150 7.216632 13.909501 6.199134 30 C 5.887642 5.310888 6.686544 13.767526 6.141287 31 C 4.901460 4.801175 5.354352 12.542158 5.398343 32 H 2.098379 2.150394 6.350485 9.574638 1.080539 33 H 3.232474 2.146914 6.115712 12.202434 3.146021 34 H 3.212638 4.941411 1.960334 8.143976 4.318745 35 H 5.104881 6.114246 3.317387 10.935162 6.144800 36 H 6.909161 8.944454 3.347116 7.715655 8.216976 37 H 6.837683 9.056100 4.064115 5.635125 8.049741 38 H 8.006663 10.246890 5.828345 3.487884 9.050225 39 H 6.605201 8.632611 4.888549 3.493144 7.450461 40 H 5.141924 7.194431 2.523613 5.648774 6.215466 41 H 4.151493 4.379181 4.951123 10.715920 4.479020 42 H 7.066615 6.056300 8.291731 14.913579 7.010224 43 H 6.685209 5.999147 7.442731 14.673243 6.918211 44 H 3.256682 3.977600 4.043268 10.887906 4.123884 45 H 2.505030 4.191721 2.731814 9.124716 3.742358 46 H 5.631640 6.881608 3.003825 9.653052 6.619979 47 H 6.647476 7.870051 3.484809 10.568184 7.721678 48 H 6.080334 6.861188 4.186360 11.334219 6.941875 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336633 1.553671 0.000000 14 C 4.762026 2.550965 1.564251 0.000000 15 C 5.833521 3.921583 2.559086 1.535411 0.000000 16 C 5.437224 2.966183 2.521808 1.506225 2.487762 17 C 7.211962 4.770217 4.811724 3.916946 4.686617 18 C 6.651792 4.352377 4.260636 3.669833 4.361318 19 C 10.305125 8.899082 8.902498 8.914166 9.277635 20 C 7.349480 5.317520 5.267859 4.932936 5.495874 21 C 8.317122 6.335237 6.496796 6.138652 6.788377 22 C 9.185908 7.409329 7.560846 7.335601 7.902874 23 C 9.189368 7.607938 7.598938 7.531713 7.942840 24 C 8.321078 6.784880 6.581410 6.591860 6.877749 25 C 7.358391 5.597842 5.332398 5.232010 5.567026 26 C 3.216639 2.511573 1.526218 2.538024 3.006114 27 C 3.580947 3.564144 2.532107 3.629930 3.685472 28 C 4.220052 4.699071 3.806069 4.780684 4.691500 29 C 4.542609 5.060198 4.349725 5.134364 5.134204 30 C 4.255368 4.381183 3.848756 4.428262 4.667724 31 C 3.599633 3.107409 2.563105 3.124958 3.631343 32 H 3.129123 4.455195 5.201343 6.626718 7.605989 33 H 1.080602 2.859970 3.521823 4.816898 5.830569 34 H 4.312266 2.637337 1.925015 2.510562 3.102122 35 H 4.890812 2.755438 2.167089 1.092520 2.155598 36 H 8.137365 5.728421 5.870724 4.953821 5.686776 37 H 8.555259 6.479490 6.781970 6.302910 7.068886 38 H 10.013936 8.261063 8.516924 8.265694 8.884570 39 H 8.573993 7.250942 6.928456 7.068247 7.214779 40 H 6.824446 5.132168 4.629147 4.609157 4.786282 41 H 3.866251 3.800717 2.722466 3.871718 3.835260 42 H 5.366264 6.104454 5.432529 6.186611 6.103300 43 H 4.921785 5.064274 4.697787 5.102224 5.381310 44 H 2.748693 1.090823 2.189077 2.815718 4.233326 45 H 3.312152 1.090550 2.180853 2.756618 4.192751 46 H 5.999127 4.214098 2.776112 2.167618 1.091814 47 H 6.795994 4.718351 3.511373 2.173253 1.092585 48 H 5.799679 4.243669 2.823010 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736592 6.614950 5.704188 0.000000 20 C 3.596192 2.537574 1.474788 4.229501 0.000000 21 C 4.717047 3.035901 2.503715 3.720471 1.399704 22 C 5.972915 4.412308 3.775664 2.453974 2.420679 23 C 6.317338 5.203705 4.268156 1.436046 2.793456 24 C 5.537445 4.938052 3.764286 2.455228 2.420247 25 C 4.154597 3.755569 2.486373 3.722112 1.399242 26 C 3.866637 6.242938 5.753668 10.278343 6.758719 27 C 4.884785 7.246045 6.565730 10.526869 7.380042 28 C 6.140779 8.539155 7.919686 11.864989 8.761952 29 C 6.585648 8.989619 8.556583 12.904610 9.549835 30 C 5.872361 8.207760 7.956099 12.711704 9.085130 31 C 4.525011 6.841371 6.597614 11.465433 7.750611 32 H 6.780026 7.966915 7.062538 8.828929 7.132770 33 H 5.700988 7.616100 7.188857 11.217042 8.037707 34 H 2.481467 4.224684 3.204928 7.087601 3.796205 35 H 2.119681 4.264083 4.328118 9.794125 5.699112 36 H 3.490836 1.079674 2.207519 6.609674 2.938114 37 H 4.822423 2.754793 2.728488 4.585925 2.160050 38 H 6.860750 5.079416 4.649798 2.673078 3.404079 39 H 6.179343 5.874716 4.633346 2.675296 3.403526 40 H 3.775074 4.020385 2.684438 4.596281 2.149502 41 H 4.907962 7.152627 6.297684 9.772831 6.925319 42 H 7.651335 10.057700 9.634830 13.924547 10.622265 43 H 6.514100 8.762510 8.651960 13.599473 9.855859 44 H 3.363610 5.099493 4.956000 9.799480 6.064734 45 H 2.570048 3.919307 3.501422 8.039257 4.420379 46 H 2.772235 4.812532 4.207009 8.592387 5.106198 47 H 2.698708 4.503848 4.416068 9.461399 5.608332 48 H 3.440163 5.718017 5.414210 10.252394 6.540134 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012333 9.052156 9.014321 7.922928 6.718115 27 C 8.692155 9.598395 9.362295 8.159005 7.080246 28 C 10.075385 10.982283 10.724407 9.501497 8.446409 29 C 10.825158 11.831710 11.701243 10.534191 9.397794 30 C 10.295018 11.401551 11.433207 10.360116 9.134937 31 C 8.937176 10.067627 10.158353 9.135137 7.878161 32 H 7.880239 8.311918 8.044890 7.305146 6.819251 33 H 9.037165 9.991930 10.049999 9.160513 8.115466 34 H 5.110751 5.994704 5.835189 4.726568 3.549367 35 H 6.792853 8.061733 8.388441 7.536652 6.163744 36 H 2.942323 4.260793 5.270695 5.277386 4.277886 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405688 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256315 9.047679 8.679533 7.423659 6.446596 42 H 11.903511 12.899112 12.741068 11.554609 10.439821 43 H 11.018202 12.176890 12.292366 11.266024 10.008219 44 H 7.000167 8.154210 8.478707 7.726741 6.501426 45 H 5.336894 6.428494 6.730368 6.030509 4.854732 46 H 6.465620 7.451445 7.321043 6.159151 4.928338 47 H 6.815412 7.970561 8.111165 7.135696 5.820627 48 H 7.845771 8.947522 8.940215 7.825703 6.543638 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588986 5.528955 6.322432 7.096266 7.144168 33 H 3.023815 3.480631 3.855717 3.864068 3.446815 34 H 3.197691 3.607132 4.991968 5.875992 5.636101 35 H 2.754824 4.036848 4.995664 5.051041 4.095081 36 H 7.296103 8.320883 9.608740 10.028323 9.201678 37 H 8.305326 9.125420 10.493569 11.128391 10.474056 38 H 10.022511 10.613294 11.997781 12.816809 12.340971 39 H 8.154236 8.206742 9.497233 10.623160 10.590185 40 H 5.914901 6.162770 7.507608 8.508302 8.336440 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742112 3.978621 4.912099 4.969483 4.043568 45 H 3.460847 4.470140 5.690291 6.118073 5.425892 46 H 3.332965 3.680908 4.777383 5.484318 5.256256 47 H 4.013245 4.746119 5.673326 5.998706 5.435542 48 H 2.670725 3.206776 3.962166 4.280347 3.887626 31 32 33 34 35 31 C 0.000000 32 H 6.439390 0.000000 33 H 2.994069 4.160184 0.000000 34 H 4.436747 4.953771 4.880501 0.000000 35 H 2.819289 7.125997 4.743084 3.509942 0.000000 36 H 7.838005 8.775797 8.548817 5.263604 5.209429 37 H 9.094868 8.332806 9.212071 5.639312 6.803578 38 H 10.992858 9.053423 10.825991 7.014388 8.929204 39 H 9.440663 7.360932 9.436475 5.011186 8.075681 40 H 7.137024 6.476260 7.538029 2.776198 5.624050 41 H 3.366582 5.174908 4.046709 3.163915 4.519901 42 H 3.386850 7.860376 4.626231 6.928845 6.059035 43 H 2.134960 7.939589 3.984817 6.557966 4.567212 44 H 2.809852 5.157837 2.720556 3.624605 2.575055 45 H 4.109243 4.588653 3.807004 2.528591 3.066303 46 H 4.263253 7.366501 6.151105 2.671096 3.060887 47 H 4.439924 8.572586 6.761862 3.919022 2.516863 48 H 3.085716 7.837844 5.633265 3.762639 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338243 0.000000 38 H 4.727913 2.459890 0.000000 39 H 6.287900 4.955361 4.299529 0.000000 40 H 4.742989 4.295670 4.955472 2.474564 0.000000 41 H 8.228338 8.801334 10.084853 7.368852 5.484613 42 H 11.092424 12.211532 13.888555 11.603248 9.530779 43 H 9.706867 11.113072 13.084267 11.548868 9.251641 44 H 5.990029 6.999001 8.950086 8.253359 6.082923 45 H 4.825402 5.436203 7.240009 6.608355 4.563918 46 H 5.823898 6.904147 8.479698 6.379555 4.038267 47 H 5.396297 7.008739 8.906543 7.545452 5.146878 48 H 6.716038 8.127197 9.938998 8.087335 5.699861 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460319 5.965939 4.524013 0.000000 45 H 4.538971 7.172945 6.080318 1.773375 0.000000 46 H 3.519522 6.445632 6.091330 4.761697 4.401847 47 H 4.914020 6.919827 6.017099 4.919072 4.847796 48 H 3.562766 5.182933 4.587412 4.429212 4.751762 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327634 0.0729499 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5811700474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5387192682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000025 0.000005 -0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3670 3472. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3670 3472. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000084 0.000000245 0.000000016 2 9 -0.000000063 0.000001182 0.000000704 3 9 -0.000000413 0.000000797 0.000000024 4 8 -0.000001051 0.000000048 0.000000407 5 7 -0.000000186 0.000000174 0.000000612 6 7 0.000000962 -0.000000675 0.000000193 7 7 0.000000103 -0.000000431 0.000000853 8 7 -0.000000370 -0.000000254 -0.000000489 9 7 -0.000000337 -0.000002082 -0.000001317 10 6 0.000001120 -0.000000260 0.000000956 11 6 0.000000320 -0.000000261 0.000000187 12 6 -0.000000188 0.000000855 0.000000322 13 6 0.000000279 0.000000302 -0.000000511 14 6 0.000000533 0.000000969 0.000000082 15 6 -0.000000397 0.000000670 0.000000245 16 6 -0.000000265 0.000000418 -0.000000372 17 6 -0.000000192 -0.000000379 -0.000000097 18 6 0.000000398 -0.000000144 0.000000025 19 6 0.000000282 -0.000001640 -0.000000959 20 6 -0.000000190 -0.000000847 -0.000000209 21 6 0.000000312 -0.000001044 -0.000000577 22 6 -0.000000228 -0.000001491 -0.000000805 23 6 -0.000000273 -0.000001475 -0.000000901 24 6 -0.000000569 -0.000000885 -0.000000954 25 6 -0.000000180 -0.000000929 -0.000000404 26 6 -0.000000083 0.000000559 -0.000000003 27 6 -0.000000263 0.000000631 0.000000085 28 6 -0.000000204 0.000000890 0.000000156 29 6 0.000000050 0.000001240 0.000000405 30 6 -0.000000077 0.000001237 0.000000669 31 6 0.000000379 0.000000854 0.000000409 32 1 0.000000657 -0.000000775 0.000000407 33 1 0.000000722 0.000000207 0.000000991 34 1 0.000000227 -0.000000275 -0.000000166 35 1 -0.000000044 0.000000788 0.000000357 36 1 0.000000082 -0.000000175 -0.000000067 37 1 0.000000092 -0.000000771 -0.000000148 38 1 0.000000158 -0.000001508 -0.000000546 39 1 -0.000000260 -0.000001167 -0.000000955 40 1 -0.000000272 -0.000000418 -0.000000758 41 1 -0.000000155 0.000000393 -0.000000166 42 1 -0.000000082 0.000001389 0.000000557 43 1 0.000000062 0.000001393 0.000000830 44 1 0.000000584 0.000000041 0.000000852 45 1 0.000000568 0.000000101 0.000000806 46 1 -0.000000532 0.000000551 -0.000000392 47 1 -0.000000435 0.000000909 -0.000000273 48 1 -0.000000495 0.000001040 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000186 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 22 23 24 25 26 27 28 29 30 21 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= -4.14D-11 DEPred=-6.26D-11 R= 6.61D-01 Trust test= 6.61D-01 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00193 0.00374 0.00554 0.00743 Eigenvalues --- 0.00776 0.00999 0.01091 0.01436 0.01628 Eigenvalues --- 0.01712 0.01845 0.01884 0.02028 0.02064 Eigenvalues --- 0.02090 0.02101 0.02152 0.02162 0.02189 Eigenvalues --- 0.02207 0.02234 0.02237 0.02243 0.02274 Eigenvalues --- 0.02294 0.02404 0.02490 0.02626 0.02814 Eigenvalues --- 0.02921 0.03116 0.03440 0.04119 0.04544 Eigenvalues --- 0.04904 0.05039 0.05176 0.05576 0.05634 Eigenvalues --- 0.05824 0.05846 0.06829 0.07060 0.07444 Eigenvalues --- 0.07857 0.08474 0.08590 0.08898 0.11659 Eigenvalues --- 0.12533 0.13833 0.14398 0.14907 0.15027 Eigenvalues --- 0.15320 0.15625 0.15673 0.15839 0.15925 Eigenvalues --- 0.15980 0.16004 0.16062 0.16823 0.17320 Eigenvalues --- 0.18418 0.18686 0.19988 0.20410 0.21351 Eigenvalues --- 0.21489 0.21913 0.22482 0.22637 0.23155 Eigenvalues --- 0.23334 0.23464 0.23641 0.24356 0.24553 Eigenvalues --- 0.24931 0.25579 0.26405 0.27102 0.27800 Eigenvalues --- 0.28573 0.29924 0.30177 0.30237 0.31970 Eigenvalues --- 0.32421 0.33668 0.33921 0.34028 0.34328 Eigenvalues --- 0.34507 0.34687 0.34949 0.35367 0.35431 Eigenvalues --- 0.35512 0.35573 0.35584 0.35652 0.35794 Eigenvalues --- 0.35934 0.35994 0.36254 0.36680 0.37841 Eigenvalues --- 0.38246 0.38915 0.40062 0.41408 0.42216 Eigenvalues --- 0.42946 0.44028 0.44373 0.44789 0.45716 Eigenvalues --- 0.46126 0.46247 0.47091 0.47814 0.48078 Eigenvalues --- 0.48375 0.49731 0.50946 0.51401 0.51968 Eigenvalues --- 0.53032 0.54630 0.55640 0.56337 0.60218 Eigenvalues --- 0.64092 0.67200 1.27116 Eigenvalue 1 is 4.91D-07 Eigenvector: D6 D5 D7 D18 D19 1 0.37502 0.36094 0.35676 0.23616 0.22487 D13 D17 D12 D68 D66 1 -0.21015 0.18617 -0.18488 -0.15126 -0.14533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-1.95439075D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.11310 -0.02099 0.00822 0.01120 1.11467 Iteration 1 RMS(Cart)= 0.00012360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00002 0.00002 3.27891 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 -0.00001 -0.00001 2.53650 R5 2.64963 0.00000 0.00000 0.00000 -0.00001 2.64962 R6 1.83772 0.00000 0.00000 -0.00001 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 -0.00001 -0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 -0.00001 -0.00001 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00001 0.00001 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00001 0.00001 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 -0.00001 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 -0.00001 -0.00001 2.78694 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 -0.00001 -0.00001 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63339 R44 2.63562 0.00000 0.00000 0.00001 0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56240 0.00000 0.00000 -0.00001 -0.00001 1.56240 A2 1.86624 0.00000 0.00000 -0.00001 -0.00001 1.86623 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 -0.00003 -0.00003 2.10770 A5 2.26041 0.00000 0.00000 0.00002 0.00002 2.26043 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00002 0.00002 1.90523 A17 1.85636 0.00000 0.00000 -0.00002 -0.00002 1.85634 A18 1.92897 0.00000 0.00000 0.00001 0.00001 1.92898 A19 1.91795 0.00000 0.00000 -0.00001 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00001 0.00001 1.91616 A22 1.92927 0.00000 0.00000 -0.00001 -0.00001 1.92925 A23 1.86726 0.00000 0.00000 -0.00003 -0.00002 1.86723 A24 1.91641 0.00000 0.00000 0.00001 0.00001 1.91641 A25 1.90704 0.00000 0.00000 0.00001 0.00001 1.90705 A26 1.92706 0.00000 0.00000 0.00001 0.00001 1.92708 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 -0.00001 -0.00001 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 0.00000 0.00001 0.00001 1.91546 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 -0.00001 -0.00001 1.88933 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 -0.00001 -0.00001 1.92813 A36 1.89976 0.00000 0.00000 0.00001 0.00001 1.89977 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 -0.00002 -0.00002 2.14242 A41 2.15625 0.00000 0.00000 0.00002 0.00002 2.15628 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09226 A58 2.09473 0.00000 0.00000 0.00001 0.00001 2.09474 A59 2.09618 0.00000 0.00000 -0.00001 -0.00001 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10592 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 -0.00001 -0.00001 2.09805 A67 2.14013 0.00000 0.00000 0.00001 0.00001 2.14014 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00001 0.00000 2.06336 A76 2.09984 0.00000 0.00000 -0.00001 -0.00001 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00001 0.00001 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14739 0.00000 0.00000 -0.00001 -0.00001 2.14738 A84 3.14025 0.00000 0.00000 0.00001 0.00001 3.14025 A85 3.14358 0.00000 0.00000 0.00001 0.00001 3.14359 D1 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00051 D2 3.12893 0.00000 0.00000 0.00001 0.00001 3.12895 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11072 0.00000 -0.00001 0.00000 -0.00001 -3.11073 D5 1.21920 0.00000 0.00000 -0.00017 -0.00017 1.21903 D6 -0.89758 0.00000 0.00000 -0.00018 -0.00017 -0.89775 D7 -2.99647 0.00000 0.00000 -0.00017 -0.00017 -2.99663 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.08282 0.00000 0.00000 -0.00006 -0.00006 3.08276 D10 -0.00808 0.00000 0.00000 0.00002 0.00002 -0.00806 D11 3.13788 0.00000 0.00000 0.00003 0.00003 3.13791 D12 -3.07706 0.00000 0.00000 0.00009 0.00009 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0.00000 0.00000 0.00001 0.00001 3.05418 D32 -1.11308 0.00000 0.00000 0.00003 0.00004 -1.11304 D33 3.05818 0.00000 0.00001 0.00004 0.00005 3.05823 D34 -1.10052 0.00000 0.00000 0.00004 0.00004 -1.10047 D35 1.01542 0.00000 0.00000 0.00006 0.00007 1.01549 D36 -1.12962 0.00000 0.00001 0.00004 0.00005 -1.12957 D37 0.99487 0.00000 0.00001 0.00004 0.00004 0.99491 D38 3.11080 0.00000 0.00001 0.00006 0.00007 3.11087 D39 -1.03088 0.00000 0.00000 0.00005 0.00005 -1.03084 D40 1.10092 0.00000 0.00000 0.00006 0.00006 1.10098 D41 -3.11962 0.00000 0.00000 0.00005 0.00005 -3.11957 D42 3.13567 0.00000 0.00000 0.00004 0.00004 3.13571 D43 -1.01571 0.00000 0.00000 0.00005 0.00005 -1.01566 D44 1.04694 0.00000 0.00000 0.00004 0.00004 1.04698 D45 1.03181 0.00000 0.00000 0.00002 0.00002 1.03183 D46 -3.11957 0.00000 0.00000 0.00003 0.00002 -3.11955 D47 -1.05692 0.00000 0.00000 0.00002 0.00001 -1.05691 D48 -0.03448 0.00000 0.00000 -0.00001 -0.00001 -0.03449 D49 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D50 2.03895 0.00000 0.00000 -0.00001 0.00000 2.03895 D51 -1.06716 0.00000 0.00000 0.00000 0.00000 -1.06716 D52 -2.13478 0.00000 0.00000 0.00002 0.00002 -2.13476 D53 1.04230 0.00000 0.00000 0.00002 0.00002 1.04232 D54 1.00280 0.00000 0.00000 0.00000 0.00000 1.00279 D55 3.10063 0.00000 0.00000 0.00001 0.00001 3.10063 D56 -1.08979 0.00000 0.00000 0.00000 0.00000 -1.08979 D57 -1.13577 0.00000 0.00000 0.00001 0.00000 -1.13577 D58 0.96206 0.00000 0.00000 0.00001 0.00001 0.96207 D59 3.05483 0.00000 0.00000 0.00001 0.00000 3.05484 D60 3.08044 0.00000 0.00000 0.00001 0.00000 3.08045 D61 -1.10491 0.00000 0.00000 0.00001 0.00001 -1.10490 D62 0.98786 0.00000 0.00000 0.00001 0.00000 0.98787 D63 2.36427 0.00000 0.00000 0.00005 0.00005 2.36433 D64 -0.79067 0.00000 0.00000 0.00007 0.00007 -0.79060 D65 -1.77128 0.00000 0.00000 0.00006 0.00006 -1.77123 D66 1.35696 0.00000 0.00000 0.00007 0.00007 1.35703 D67 0.30439 0.00000 0.00000 0.00006 0.00006 0.30445 D68 -2.85055 0.00000 0.00000 0.00007 0.00007 -2.85048 D69 -0.01444 0.00000 0.00000 0.00001 0.00001 -0.01443 D70 3.13940 0.00000 0.00000 -0.00001 -0.00001 3.13939 D71 3.10243 0.00000 0.00000 0.00001 0.00001 3.10244 D72 -0.02691 0.00000 0.00000 -0.00002 -0.00001 -0.02692 D73 2.83038 0.00000 -0.00002 0.00002 0.00001 2.83039 D74 -0.31027 0.00000 -0.00001 0.00003 0.00001 -0.31026 D75 -0.32402 0.00000 -0.00002 0.00005 0.00003 -0.32399 D76 2.81851 0.00000 -0.00001 0.00005 0.00004 2.81855 D77 3.12989 0.00000 0.00000 0.00001 0.00002 3.12990 D78 -0.03199 0.00000 0.00000 0.00001 0.00001 -0.03198 D79 -0.01264 0.00000 0.00000 0.00001 0.00001 -0.01263 D80 3.10867 0.00000 -0.00001 0.00001 0.00000 3.10867 D81 -3.13349 0.00000 0.00000 0.00000 -0.00001 -3.13349 D82 0.00278 0.00000 0.00000 -0.00002 -0.00002 0.00277 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13789 0.00000 0.00000 -0.00001 -0.00001 -3.13790 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13878 0.00000 0.00000 -0.00001 -0.00001 3.13877 D87 -3.11428 0.00000 0.00001 -0.00001 0.00000 -3.11429 D88 0.01722 0.00000 0.00000 -0.00001 0.00000 0.01721 D89 3.13985 0.00000 -0.00001 0.00002 0.00001 3.13986 D90 0.00181 0.00000 0.00000 0.00001 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00001 0.00001 0.00832 D92 -3.12974 0.00000 0.00000 0.00000 0.00001 -3.12973 D93 3.13979 0.00000 0.00000 -0.00001 0.00000 3.13978 D94 0.00055 0.00000 0.00000 -0.00001 -0.00001 0.00054 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 -0.00001 0.00000 -0.00013 D98 -3.13636 0.00000 0.00000 0.00001 0.00000 -3.13636 D99 3.13910 0.00000 0.00000 -0.00001 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00001 0.00000 0.00287 D101 -3.10716 0.00000 0.00000 0.00002 0.00002 -3.10714 D102 0.02516 0.00000 0.00000 0.00001 0.00001 0.02517 D103 0.00085 0.00000 0.00000 0.00001 0.00001 0.00086 D104 3.13316 0.00000 0.00000 0.00001 0.00001 3.13317 D105 -0.02554 0.00000 0.00000 -0.00003 -0.00003 -0.02557 D106 3.10529 0.00000 0.00000 -0.00002 -0.00003 3.10526 D107 -3.13267 0.00000 0.00000 -0.00003 -0.00003 -3.13270 D108 -0.00185 0.00000 0.00000 -0.00002 -0.00002 -0.00187 D109 3.14048 0.00000 0.00000 -0.00001 -0.00001 3.14047 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00001 0.00001 -3.13150 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 -0.00001 -0.00001 -0.00137 D116 3.13888 0.00000 0.00000 -0.00001 -0.00001 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00001 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00001 3.14131 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00002 0.00002 3.13228 D122 0.00124 0.00000 0.00000 0.00001 0.00001 0.00125 D123 -0.00867 0.00000 0.00000 0.00002 0.00002 -0.00865 D124 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000601 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-6.242614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989307 7.925441 6.668285 2 9 0 -2.028252 10.802362 2.837181 3 9 0 2.391059 9.503574 -0.018406 4 8 0 1.075312 8.397764 4.446814 5 7 0 1.119910 11.155998 5.091855 6 7 0 2.129540 10.893229 5.951684 7 7 0 2.733898 12.507193 4.485900 8 7 0 -0.506227 7.357856 6.483794 9 7 0 3.781081 4.284700 11.992144 10 6 0 3.068803 11.728018 5.548377 11 6 0 1.501811 12.113149 4.226201 12 6 0 -0.106892 10.393036 5.136826 13 6 0 -0.065900 9.168105 4.181958 14 6 0 -1.361351 8.310508 4.364237 15 6 0 -1.360298 7.092973 3.428777 16 6 0 -1.492482 7.853966 5.793606 17 6 0 -2.206006 7.239876 8.036122 18 6 0 -0.887131 7.011678 7.763628 19 6 0 2.993988 4.749489 11.278904 20 6 0 0.112616 6.436749 8.682843 21 6 0 -0.104898 6.412631 10.065331 22 6 0 0.834239 5.857859 10.919766 23 6 0 2.016956 5.323528 10.396797 24 6 0 2.249957 5.351833 9.017987 25 6 0 1.301862 5.905420 8.171711 26 6 0 0.050639 9.656713 2.740771 27 6 0 1.176427 9.341466 1.982391 28 6 0 1.295273 9.822118 0.688307 29 6 0 0.326976 10.619343 0.100336 30 6 0 -0.801747 10.940706 0.845884 31 6 0 -0.918501 10.458341 2.137959 32 1 0 4.028517 11.781438 6.041997 33 1 0 0.857925 12.485088 3.442127 34 1 0 0.939000 7.978503 5.313621 35 1 0 -2.220479 8.942210 4.126637 36 1 0 -2.753927 7.027003 8.941752 37 1 0 -1.006165 6.846727 10.484526 38 1 0 0.661374 5.844433 11.989770 39 1 0 3.168443 4.939605 8.616082 40 1 0 1.476691 5.924751 7.102497 41 1 0 1.956657 8.728732 2.413356 42 1 0 0.456159 10.978535 -0.913346 43 1 0 -1.591077 11.560657 0.437788 44 1 0 -0.943934 11.045859 4.885669 45 1 0 -0.221546 10.056209 6.167701 46 1 0 -0.473728 6.482225 3.610532 47 1 0 -2.250352 6.481954 3.596719 48 1 0 -1.354277 7.413458 2.384560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886477 0.000000 3 F 8.726436 5.419551 0.000000 4 O 4.656088 4.243244 4.784579 0.000000 5 N 5.459605 3.888385 5.519157 2.833005 0.000000 6 N 5.960192 5.195731 6.135267 3.098931 1.351927 7 N 7.649205 5.320037 5.424762 4.431686 2.190404 8 N 2.553797 5.242038 7.434849 2.780641 4.359782 9 N 9.350756 12.650755 13.168983 9.009467 10.095076 10 C 7.239785 5.846999 6.032956 4.034605 2.081779 11 C 6.608390 4.013587 5.061357 3.746285 1.345862 12 C 4.091786 3.024490 5.797182 2.419676 1.445398 13 C 4.033900 2.886181 4.877729 1.402119 2.487122 14 C 2.847307 2.997665 5.891650 2.439623 3.844853 15 C 3.720362 3.815195 5.636199 2.944669 5.042363 16 C 1.735125 4.209577 7.182101 2.950107 4.268543 17 C 1.718877 6.304910 9.546348 4.999089 5.921692 18 C 2.540450 6.319915 8.804325 4.095568 5.323718 19 C 8.194162 11.537887 12.271677 7.979265 9.101378 20 C 3.987051 7.603529 9.503076 4.766163 6.015076 21 C 4.706202 8.672668 10.838149 6.074650 6.981056 22 C 6.080255 9.897987 11.634368 6.957610 7.881398 23 C 6.762724 10.174927 11.228944 6.763130 7.935037 24 C 6.292412 9.285133 9.945514 5.617215 7.097876 25 C 4.975431 7.970377 9.011719 4.487534 6.089925 26 C 5.259652 2.375624 3.621336 2.354887 2.986435 27 C 6.427758 3.624203 2.346231 2.640867 3.600623 28 C 7.597049 4.077298 1.342259 4.025362 4.604479 29 C 7.835355 3.615371 2.349357 4.938349 5.082520 30 C 6.912134 2.342801 3.606433 4.791305 4.665553 31 C 5.588172 1.356026 4.063826 3.681315 3.656138 32 H 8.031862 6.921986 6.678204 4.766054 3.123130 33 H 6.782306 3.395223 4.818216 4.214601 2.134648 34 H 4.155662 4.786598 5.732785 0.972479 3.190358 35 H 2.843394 2.271522 6.225977 3.355767 4.121978 36 H 2.455860 7.214273 10.624910 6.061892 6.846672 37 H 4.433979 8.670270 11.353922 6.572079 7.222943 38 H 6.780580 10.751048 12.671914 7.974147 8.718039 39 H 7.115267 9.735155 9.797373 5.807138 7.433720 40 H 4.912886 7.366725 8.021926 3.650966 5.615685 41 H 6.573603 4.512102 2.588929 2.240817 3.710272 42 H 8.869822 4.502198 2.592348 5.981225 6.044378 43 H 7.347716 2.554059 4.505231 5.760713 5.401253 44 H 4.135006 2.330523 6.127868 3.358921 2.077040 45 H 3.528634 3.861773 6.737880 2.719142 2.041196 46 H 4.214364 4.655985 5.523110 2.601573 5.155400 47 H 3.473360 4.392283 6.613774 3.931035 5.953216 48 H 4.613648 3.484792 4.916337 3.335364 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262443 0.000000 8 N 4.441765 6.403566 0.000000 9 N 9.104252 11.182561 7.626744 0.000000 10 C 1.319751 1.359460 5.723125 9.870788 0.000000 11 C 2.204436 1.319376 5.633982 11.260087 2.086130 12 C 2.432245 3.600479 3.344564 9.971133 3.469379 13 C 3.305744 4.368153 2.961307 9.982280 4.271607 14 C 4.623501 5.864984 2.476147 10.041748 5.719076 15 C 5.743342 6.869769 3.183195 10.375521 6.752280 16 C 4.730872 6.420662 1.301992 8.886619 5.989469 17 C 6.040599 8.046823 2.304971 7.760695 7.359070 18 C 5.239264 7.352281 1.379457 6.863597 6.542218 19 C 8.177535 10.314771 6.484455 1.159421 9.030193 20 C 5.602449 7.831714 2.463173 5.388917 6.823595 21 C 6.480013 8.736847 3.725845 4.831307 7.663458 22 C 7.191287 9.445474 4.870800 3.508376 8.264615 23 C 7.126941 9.330475 5.080998 2.595463 8.101300 24 C 6.334334 8.483701 4.247683 3.511228 7.305097 25 C 5.521939 7.695410 2.868418 4.834146 6.626206 26 C 4.020045 4.286094 4.427761 11.329723 4.613272 27 C 4.367113 4.326095 5.198910 11.513047 4.689666 28 C 5.435661 4.868366 6.550241 12.830392 5.513451 29 C 6.128827 5.347002 7.216652 13.909480 6.199026 30 C 5.887605 5.310780 6.686567 13.767493 6.141210 31 C 4.901446 4.801109 5.354368 12.542124 5.398298 32 H 2.098377 2.150394 6.350367 9.574265 1.080539 33 H 3.232475 2.146911 6.115648 12.202213 3.146018 34 H 3.212497 4.941236 1.960405 8.143972 4.318569 35 H 5.104894 6.114248 3.317382 10.935142 6.144801 36 H 6.909159 8.944458 3.347115 7.715662 8.216978 37 H 6.837652 9.056073 4.064117 5.635124 8.049717 38 H 8.006519 10.246745 5.828337 3.487886 9.050074 39 H 6.604845 8.632243 4.888536 3.493139 7.450053 40 H 5.141630 7.194143 2.523598 5.648772 6.215144 41 H 4.151469 4.379077 4.951117 10.715929 4.478944 42 H 7.066549 6.056134 8.291754 14.913558 7.010100 43 H 6.685170 5.999046 7.442757 14.673199 6.918136 44 H 3.256674 3.977658 4.043137 10.887655 4.123904 45 H 2.504970 4.191709 2.731679 9.124445 3.742313 46 H 5.631603 6.881524 3.003901 9.653182 6.619903 47 H 6.647455 7.870000 3.484879 10.568314 7.721630 48 H 6.080309 6.861118 4.186406 11.334315 6.941815 11 12 13 14 15 11 C 0.000000 12 C 2.525064 0.000000 13 C 3.336609 1.553677 0.000000 14 C 4.762019 2.550978 1.564254 0.000000 15 C 5.833499 3.921591 2.559085 1.535408 0.000000 16 C 5.437204 2.966159 2.521806 1.506228 2.487770 17 C 7.211948 4.770180 4.811726 3.916942 4.686623 18 C 6.651725 4.352292 4.260629 3.669837 4.361357 19 C 10.304886 8.898887 8.902456 8.914171 9.277727 20 C 7.349356 5.317389 5.267840 4.932941 5.495937 21 C 8.317022 6.335123 6.496786 6.138655 6.788427 22 C 9.185756 7.409181 7.560823 7.335603 7.902938 23 C 9.189156 7.607756 7.598901 7.531719 7.942927 24 C 8.320837 6.784679 6.581360 6.591865 6.877847 25 C 7.358187 5.597661 5.332355 5.232018 5.567118 26 C 3.216595 2.511587 1.526217 2.538035 3.006136 27 C 3.580891 3.564150 2.532099 3.629928 3.685475 28 C 4.219974 4.699079 3.806064 4.780698 4.691531 29 C 4.542517 5.060206 4.349722 5.134395 5.134266 30 C 4.255296 4.381205 3.848763 4.428308 4.667801 31 C 3.599591 3.107439 2.563117 3.124998 3.631404 32 H 3.129120 4.455177 5.201299 6.626682 7.605915 33 H 1.080602 2.859992 3.521815 4.816907 5.830574 34 H 4.312138 2.637256 1.925003 2.510612 3.102188 35 H 4.890829 2.755473 2.167095 1.092521 2.155597 36 H 8.137359 5.728389 5.870728 4.953817 5.686779 37 H 8.555219 6.479421 6.781980 6.302916 7.068921 38 H 10.013797 8.260924 8.516904 8.265694 8.884628 39 H 8.573706 7.250721 6.928394 7.068253 7.214889 40 H 6.824220 5.131975 4.629091 4.609163 4.786384 41 H 3.866208 3.800715 2.722451 3.871695 3.835228 42 H 5.366161 6.104459 5.432525 6.186646 6.103371 43 H 4.921715 5.064297 4.697795 5.102278 5.381400 44 H 2.748759 1.090823 2.189089 2.815719 4.233343 45 H 3.312156 1.090550 2.180855 2.756648 4.192759 46 H 5.999092 4.214094 2.776113 2.167617 1.091813 47 H 6.795979 4.718360 3.511373 2.173250 1.092587 48 H 5.799653 4.243681 2.823002 2.173446 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226407 1.365928 0.000000 19 C 7.736581 6.614953 5.704186 0.000000 20 C 3.596183 2.537572 1.474786 4.229501 0.000000 21 C 4.717040 3.035898 2.503713 3.720469 1.399702 22 C 5.972905 4.412308 3.775661 2.453972 2.420677 23 C 6.317329 5.203709 4.268156 1.436044 2.793459 24 C 5.537432 4.938053 3.764282 2.455228 2.420246 25 C 4.154584 3.755569 2.486369 3.722111 1.399240 26 C 3.866642 6.242939 5.753670 10.278320 6.758715 27 C 4.884781 7.246047 6.565736 10.526867 7.380049 28 C 6.140788 8.539164 7.919699 11.864988 8.761964 29 C 6.585670 8.989633 8.556597 12.904593 9.549841 30 C 5.872396 8.207778 7.956114 12.711675 9.085132 31 C 4.525039 6.841382 6.597623 11.465401 7.750607 32 H 6.779982 7.966907 7.062452 8.828575 7.132605 33 H 5.700978 7.616083 7.188798 11.216832 8.037599 34 H 2.481531 4.224766 3.205003 7.087602 3.796258 35 H 2.119679 4.264062 4.328103 9.794105 5.699095 36 H 3.490837 1.079675 2.207519 6.609680 2.938112 37 H 4.822423 2.754789 2.728490 4.585921 2.160050 38 H 6.860741 5.079415 4.649796 2.673073 3.404077 39 H 6.179327 5.874717 4.633340 2.675294 3.403524 40 H 3.775057 4.020382 2.684429 4.596281 2.149497 41 H 4.907938 7.152619 6.297683 9.772838 6.925326 42 H 7.651362 10.057717 9.634847 13.924530 10.622273 43 H 6.514143 8.762532 8.651976 13.599434 9.855858 44 H 3.363545 5.099381 4.955854 9.799232 6.064546 45 H 2.570039 3.919287 3.501309 8.038988 4.420192 46 H 2.772245 4.812553 4.207069 8.592517 5.106290 47 H 2.698721 4.503855 4.416119 9.461527 5.608415 48 H 3.440165 5.718018 5.414243 10.252487 6.540191 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407962 1.399223 0.000000 24 C 2.787034 2.424269 1.398645 0.000000 25 C 2.412889 2.787963 2.408520 1.386191 0.000000 26 C 8.012330 9.052142 9.014302 7.922906 6.718100 27 C 8.692168 9.598400 9.362294 8.158998 7.080242 28 C 10.075398 10.982288 10.724408 9.501496 8.446413 29 C 10.825158 11.831699 11.701231 10.534183 9.397796 30 C 10.295012 11.401530 11.433186 10.360100 9.134934 31 C 8.937166 10.067605 10.158328 9.135115 7.878151 32 H 7.880128 8.311729 8.044580 7.304766 6.818938 33 H 9.037067 9.991787 10.049813 9.160311 8.115299 34 H 5.110814 5.994745 5.835200 4.726556 3.549369 35 H 6.792830 8.061707 8.388422 7.536638 6.163733 36 H 2.942319 4.260795 5.270703 5.277391 4.277890 37 H 1.084641 2.134100 3.386310 3.871405 3.400318 38 H 2.147903 1.083961 2.155576 3.405546 3.871888 39 H 3.871032 3.405680 2.155056 1.084009 2.148113 40 H 3.393793 3.871532 3.392015 2.143659 1.083585 41 H 8.256334 9.047693 8.679538 7.423653 6.446588 42 H 11.903512 12.899101 12.741057 11.554604 10.439826 43 H 11.018188 12.176860 12.292337 11.266004 10.008215 44 H 6.999977 8.153991 8.478471 7.726507 6.501214 45 H 5.336740 6.428293 6.730114 6.030225 4.854470 46 H 6.465702 7.451544 7.321166 6.159286 4.928466 47 H 6.815476 7.970647 8.111284 7.135832 5.820753 48 H 7.845817 8.947582 8.940300 7.825800 6.543727 26 27 28 29 30 26 C 0.000000 27 C 1.393528 0.000000 28 C 2.406051 1.385570 0.000000 29 C 2.823989 2.428306 1.385236 0.000000 30 C 2.442498 2.786107 2.381925 1.390371 0.000000 31 C 1.394712 2.379146 2.721593 2.393542 1.384112 32 H 5.588924 5.528859 6.322306 7.096140 7.144080 33 H 3.023792 3.480607 3.855672 3.863997 3.446752 34 H 3.197676 3.607095 4.991931 5.875964 5.636091 35 H 2.754835 4.036851 4.995685 5.051079 4.095135 36 H 7.296104 8.320885 9.608749 10.028335 9.201694 37 H 8.305335 9.125444 10.493592 11.128400 10.474057 38 H 10.022498 10.613301 11.997786 12.816795 12.340945 39 H 8.154207 8.206726 9.497226 10.623148 10.590165 40 H 5.914881 6.162758 7.507611 8.508308 8.336444 41 H 2.145053 1.081634 2.146792 3.402989 3.867634 42 H 3.906946 3.403539 2.146324 1.083171 2.163018 43 H 3.409393 3.869068 3.378801 2.163070 1.083477 44 H 2.742169 3.978681 4.912172 4.969561 4.043654 45 H 3.460857 4.470123 5.690281 6.118080 5.425929 46 H 3.332989 3.680912 4.777410 5.484373 5.256323 47 H 4.013265 4.746123 5.673360 5.998775 5.435626 48 H 2.670742 3.206777 3.962201 4.280419 3.887711 31 32 33 34 35 31 C 0.000000 32 H 6.439339 0.000000 33 H 2.994035 4.160181 0.000000 34 H 4.436748 4.953581 4.880407 0.000000 35 H 2.819333 7.125993 4.743112 3.509981 0.000000 36 H 7.838015 8.775807 8.548804 5.263687 5.209407 37 H 9.094867 8.332794 9.212021 5.639401 6.803554 38 H 10.992831 9.053269 10.825855 7.014435 8.929174 39 H 9.440637 7.360456 9.436239 5.011144 8.075670 40 H 7.137018 6.475898 7.537851 2.776164 5.624044 41 H 3.366589 5.174809 4.046701 3.163859 4.519886 42 H 3.386850 7.860229 4.626150 6.928813 6.059079 43 H 2.134957 7.939505 3.984750 6.557962 4.567277 44 H 2.809934 5.157852 2.720641 3.624535 2.575080 45 H 4.109291 4.588600 3.807028 2.528475 3.066377 46 H 4.263308 7.366403 6.151099 2.671172 3.060887 47 H 4.439984 8.572521 6.761871 3.919104 2.516856 48 H 3.085778 7.837765 5.633268 3.762684 2.474312 36 37 38 39 40 36 H 0.000000 37 H 2.338230 0.000000 38 H 4.727913 2.459886 0.000000 39 H 6.287906 4.955356 4.299521 0.000000 40 H 4.742990 4.295664 4.955464 2.474566 0.000000 41 H 8.228332 8.801365 10.084872 7.368834 5.484589 42 H 11.092440 12.211540 13.888539 11.603239 9.530790 43 H 9.706887 11.113064 13.084229 11.548846 9.251648 44 H 5.989916 6.998841 8.949866 8.253118 6.082721 45 H 4.825392 5.436118 7.239827 6.608043 4.563639 46 H 5.823916 6.904211 8.479791 6.379703 4.038407 47 H 5.396299 7.008776 8.906620 7.545607 5.147019 48 H 6.716036 8.127226 9.939051 8.087447 5.699961 41 42 43 44 45 41 H 0.000000 42 H 4.287197 0.000000 43 H 4.950665 2.521032 0.000000 44 H 4.460362 5.966018 4.524097 0.000000 45 H 4.538928 7.172949 6.080368 1.773374 0.000000 46 H 3.519488 6.445694 6.091408 4.761703 4.401826 47 H 4.913988 6.919908 6.017202 4.919080 4.847814 48 H 3.562732 5.183014 4.587511 4.429250 4.751775 46 47 48 46 H 0.000000 47 H 1.776678 0.000000 48 H 1.773575 1.771999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327660 0.0729513 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5869083475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5444573146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000111 -0.000043 0.000040 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3661 3555. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3634 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000003419 -0.000000314 -0.000000727 2 9 0.000002627 0.000000365 0.000002304 3 9 0.000001667 0.000000176 -0.000001814 4 8 0.000001313 0.000000383 0.000007093 5 7 0.000002341 0.000000251 0.000001852 6 7 0.000000580 0.000000568 -0.000001793 7 7 -0.000000068 0.000001823 0.000006056 8 7 0.000002539 -0.000001542 -0.000002512 9 7 -0.000001784 -0.000000828 -0.000002293 10 6 0.000005052 -0.000001186 -0.000001374 11 6 -0.000002350 -0.000002353 -0.000001693 12 6 -0.000001926 -0.000001062 -0.000000247 13 6 -0.000002056 0.000000510 -0.000002914 14 6 0.000002368 0.000003655 0.000002207 15 6 -0.000001821 0.000000830 -0.000000792 16 6 -0.000007340 0.000002739 -0.000002235 17 6 -0.000001047 -0.000001253 0.000000790 18 6 -0.000001503 0.000001278 0.000002249 19 6 0.000002838 -0.000003576 0.000000160 20 6 0.000000302 -0.000001067 -0.000000137 21 6 -0.000000581 -0.000000011 0.000001808 22 6 -0.000000368 -0.000001713 0.000000180 23 6 -0.000002509 -0.000000341 0.000000410 24 6 0.000000979 -0.000001446 -0.000002729 25 6 0.000000472 -0.000001920 -0.000001439 26 6 -0.000002711 0.000002607 -0.000002634 27 6 -0.000000474 0.000001252 0.000000831 28 6 -0.000002664 0.000001432 0.000003364 29 6 0.000000948 0.000001203 -0.000001108 30 6 -0.000000436 0.000000859 0.000002331 31 6 0.000001638 -0.000001614 0.000001486 32 1 0.000000618 -0.000000465 0.000000679 33 1 0.000000963 -0.000000589 -0.000000223 34 1 0.000000423 -0.000002350 -0.000000391 35 1 0.000000161 0.000001175 -0.000000101 36 1 0.000000476 -0.000000254 -0.000000518 37 1 0.000000404 -0.000000778 -0.000000392 38 1 -0.000000220 -0.000001646 -0.000000337 39 1 0.000000166 -0.000001453 -0.000001615 40 1 0.000000431 -0.000000459 -0.000001118 41 1 -0.000001182 0.000001778 -0.000001200 42 1 -0.000000492 0.000001804 -0.000000030 43 1 -0.000000552 0.000001769 0.000000051 44 1 0.000000903 0.000000335 -0.000001034 45 1 -0.000001205 -0.000000430 0.000000176 46 1 -0.000000263 0.000000279 -0.000000113 47 1 0.000000312 0.000001072 -0.000000416 48 1 -0.000000389 0.000000506 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007340 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008016 RMS 0.000001402 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 22 23 24 25 26 27 28 29 30 21 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= 1.74D-09 DEPred=-6.24D-11 R=-2.79D+01 Trust test=-2.79D+01 RLast= 4.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00197 0.00292 0.00416 0.00646 Eigenvalues --- 0.00739 0.00838 0.00966 0.01295 0.01507 Eigenvalues --- 0.01588 0.01804 0.01892 0.01957 0.02034 Eigenvalues --- 0.02044 0.02068 0.02112 0.02153 0.02186 Eigenvalues --- 0.02191 0.02227 0.02232 0.02243 0.02275 Eigenvalues --- 0.02289 0.02385 0.02397 0.02516 0.02623 Eigenvalues --- 0.02780 0.03015 0.03366 0.04053 0.04609 Eigenvalues --- 0.04923 0.04946 0.05359 0.05446 0.05582 Eigenvalues --- 0.05704 0.06098 0.06224 0.06809 0.07167 Eigenvalues --- 0.07402 0.08059 0.08374 0.09038 0.11507 Eigenvalues --- 0.12604 0.13685 0.14080 0.14973 0.15166 Eigenvalues --- 0.15186 0.15581 0.15727 0.15857 0.15914 Eigenvalues --- 0.15960 0.16003 0.16027 0.16532 0.16983 Eigenvalues --- 0.18427 0.18874 0.19930 0.20202 0.20708 Eigenvalues --- 0.21480 0.21728 0.22036 0.22420 0.22629 Eigenvalues --- 0.23057 0.23339 0.23581 0.24298 0.24525 Eigenvalues --- 0.24892 0.25334 0.25689 0.26517 0.27288 Eigenvalues --- 0.28469 0.29074 0.30196 0.30457 0.31699 Eigenvalues --- 0.31892 0.33395 0.33837 0.34153 0.34462 Eigenvalues --- 0.34523 0.34744 0.34869 0.35307 0.35438 Eigenvalues --- 0.35487 0.35541 0.35592 0.35672 0.35745 Eigenvalues --- 0.35933 0.36036 0.36193 0.36475 0.37427 Eigenvalues --- 0.38192 0.38454 0.39554 0.41349 0.42484 Eigenvalues --- 0.42978 0.43790 0.44166 0.45046 0.45508 Eigenvalues --- 0.45969 0.46236 0.47134 0.47677 0.48095 Eigenvalues --- 0.48776 0.49744 0.50549 0.51203 0.51350 Eigenvalues --- 0.52031 0.54211 0.55089 0.55703 0.59281 Eigenvalues --- 0.63637 0.67655 1.26845 Eigenvalue 1 is 2.22D-06 Eigenvector: D19 D18 D17 D16 D15 1 -0.43409 -0.42260 -0.41381 -0.26507 -0.25358 D14 D73 D74 D75 D13 1 -0.24479 0.18068 0.16062 0.15900 0.13981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-9.52447462D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01608 0.37544 0.55501 0.04142 0.01205 Iteration 1 RMS(Cart)= 0.00011455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27891 0.00000 -0.00002 0.00000 -0.00002 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53650 0.00000 0.00001 0.00000 0.00001 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00001 0.00000 0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00001 0.00000 0.00000 2.49326 R13 2.46041 0.00000 0.00001 0.00000 0.00001 2.46042 R14 2.60680 0.00000 0.00001 0.00000 0.00001 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 -0.00001 0.00000 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 -0.00001 0.00000 -0.00001 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00001 0.00000 0.00001 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00001 0.00000 0.00001 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00001 0.00000 0.00001 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63339 0.00000 0.00000 0.00000 -0.00001 2.63338 R44 2.63562 -0.00001 -0.00001 0.00000 -0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00001 0.00000 0.00001 1.56240 A2 1.86623 0.00000 0.00001 0.00001 0.00002 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10770 0.00000 0.00003 0.00000 0.00003 2.10773 A5 2.26043 0.00000 -0.00002 0.00000 -0.00002 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 -0.00001 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90523 0.00000 -0.00002 0.00000 -0.00002 1.90521 A17 1.85634 0.00000 0.00002 0.00000 0.00002 1.85636 A18 1.92898 0.00000 -0.00001 0.00000 -0.00001 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 -0.00001 0.00000 -0.00001 1.91615 A22 1.92925 0.00000 0.00001 0.00000 0.00001 1.92927 A23 1.86723 0.00000 0.00003 0.00000 0.00003 1.86726 A24 1.91641 0.00000 -0.00001 0.00000 -0.00001 1.91640 A25 1.90705 0.00000 -0.00001 0.00000 -0.00001 1.90705 A26 1.92708 0.00000 -0.00001 0.00000 -0.00001 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00001 0.00000 0.00001 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91546 0.00000 -0.00001 0.00000 -0.00001 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88933 0.00000 0.00001 0.00000 0.00001 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92813 0.00000 0.00001 0.00000 0.00001 1.92814 A36 1.89977 0.00000 -0.00001 0.00000 -0.00001 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14242 0.00000 0.00002 0.00000 0.00002 2.14244 A41 2.15628 0.00000 -0.00002 0.00000 -0.00002 2.15626 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09226 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09474 0.00000 -0.00001 0.00000 -0.00001 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00001 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10592 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09805 0.00001 0.00001 0.00000 0.00001 2.09806 A67 2.14014 -0.00001 -0.00001 0.00000 -0.00001 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 -0.00001 0.00000 -0.00001 2.06336 A76 2.09984 0.00000 0.00001 0.00000 0.00001 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 -0.00001 0.00000 -0.00001 2.08474 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14738 0.00000 0.00001 0.00000 0.00001 2.14739 A84 3.14025 0.00000 -0.00001 0.00000 -0.00001 3.14025 A85 3.14359 0.00000 -0.00001 0.00000 -0.00001 3.14358 D1 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D2 3.12895 0.00000 -0.00001 0.00000 -0.00002 3.12893 D3 0.00835 0.00000 0.00001 0.00000 0.00001 0.00835 D4 -3.11073 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21903 0.00000 0.00017 0.00000 0.00017 1.21920 D6 -0.89775 0.00000 0.00018 0.00000 0.00018 -0.89758 D7 -2.99663 0.00000 0.00018 0.00000 0.00017 -2.99646 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.08276 0.00000 0.00007 0.00000 0.00006 3.08282 D10 -0.00806 0.00000 -0.00002 0.00000 -0.00002 -0.00808 D11 3.13791 0.00000 -0.00003 0.00000 -0.00003 3.13788 D12 -3.07698 0.00000 -0.00009 0.00001 -0.00009 -3.07706 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3.13877 0.00000 0.00001 0.00000 0.00001 3.13878 D87 -3.11429 0.00000 0.00001 0.00000 0.00001 -3.11428 D88 0.01721 0.00000 0.00000 0.00000 0.00001 0.01722 D89 3.13986 0.00000 -0.00002 0.00000 -0.00002 3.13984 D90 0.00181 0.00000 -0.00001 0.00000 -0.00001 0.00180 D91 0.00832 0.00000 -0.00001 0.00000 -0.00002 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 -0.00001 -3.12974 D93 3.13978 0.00000 0.00001 0.00000 0.00001 3.13979 D94 0.00054 0.00000 0.00001 0.00000 0.00001 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00012 D98 -3.13636 0.00000 0.00000 0.00000 -0.00001 -3.13637 D99 3.13910 0.00000 0.00001 0.00000 0.00001 3.13911 D100 0.00287 0.00000 0.00000 0.00000 -0.00001 0.00286 D101 -3.10714 0.00000 -0.00003 0.00000 -0.00002 -3.10716 D102 0.02517 0.00000 -0.00002 0.00000 -0.00002 0.02515 D103 0.00086 0.00000 -0.00001 0.00000 -0.00001 0.00085 D104 3.13317 0.00000 -0.00001 0.00000 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-0.00865 0.00000 -0.00002 0.00000 -0.00002 -0.00867 D124 -3.13968 0.00000 -0.00001 0.00000 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000574 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-1.662573D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989273 7.925550 6.668346 2 9 0 -2.028220 10.802321 2.837147 3 9 0 2.391092 9.503466 -0.018399 4 8 0 1.075345 8.397858 4.446938 5 7 0 1.119892 11.156106 5.091829 6 7 0 2.129497 10.893416 5.951708 7 7 0 2.733825 12.507388 4.485928 8 7 0 -0.506220 7.357886 6.483814 9 7 0 3.781051 4.284470 11.992055 10 6 0 3.068735 11.728249 5.548427 11 6 0 1.501778 12.113254 4.226167 12 6 0 -0.106913 10.393142 5.136783 13 6 0 -0.065874 9.168161 4.181989 14 6 0 -1.361323 8.310571 4.364277 15 6 0 -1.360264 7.093013 3.428842 16 6 0 -1.492471 7.854042 5.793646 17 6 0 -2.205980 7.239940 8.036167 18 6 0 -0.887114 7.011711 7.763656 19 6 0 2.993964 4.749291 11.278831 20 6 0 0.112627 6.436725 8.682846 21 6 0 -0.104861 6.412609 10.065340 22 6 0 0.834258 5.857768 10.919751 23 6 0 2.016935 5.323381 10.396751 24 6 0 2.249916 5.351689 9.017935 25 6 0 1.301834 5.905334 8.171683 26 6 0 0.050677 9.656701 2.740778 27 6 0 1.176473 9.341447 1.982417 28 6 0 1.295298 9.822022 0.688303 29 6 0 0.326973 10.619178 0.100281 30 6 0 -0.801753 10.940559 0.845820 31 6 0 -0.918480 10.458271 2.137926 32 1 0 4.028419 11.781742 6.042098 33 1 0 0.857917 12.485118 3.442036 34 1 0 0.938952 7.978514 5.313695 35 1 0 -2.220445 8.942271 4.126654 36 1 0 -2.753897 7.027069 8.941799 37 1 0 -1.006096 6.846755 10.484554 38 1 0 0.661409 5.844334 11.989758 39 1 0 3.168374 4.939418 8.616008 40 1 0 1.476649 5.924672 7.102466 41 1 0 1.956721 8.728763 2.413413 42 1 0 0.456134 10.978308 -0.913427 43 1 0 -1.591105 11.560461 0.437688 44 1 0 -0.943930 11.045958 4.885524 45 1 0 -0.221645 10.056378 6.167670 46 1 0 -0.473691 6.482273 3.610619 47 1 0 -2.250312 6.481991 3.596800 48 1 0 -1.354241 7.413466 2.384617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886463 0.000000 3 F 8.726437 5.419546 0.000000 4 O 4.656055 4.243229 4.784641 0.000000 5 N 5.459591 3.888363 5.519202 2.832984 0.000000 6 N 5.960168 5.195710 6.135354 3.098932 1.351925 7 N 7.649186 5.320038 5.424940 4.431740 2.190402 8 N 2.553791 5.242022 7.434830 2.780603 4.359855 9 N 9.350756 12.650785 13.168937 9.009417 10.095260 10 C 7.239765 5.846993 6.033109 4.034648 2.081782 11 C 6.608377 4.013577 5.061443 3.746299 1.345860 12 C 4.091784 3.024429 5.797193 2.419666 1.445402 13 C 4.033896 2.886153 4.877741 1.402122 2.487121 14 C 2.847314 2.997615 5.891643 2.439632 3.844844 15 C 3.720373 3.815132 5.636171 2.944712 5.042362 16 C 1.735117 4.209544 7.182097 2.950091 4.268561 17 C 1.718878 6.304916 9.546342 4.999043 5.921732 18 C 2.540449 6.319916 8.804308 4.095517 5.323790 19 C 8.194163 11.537917 12.271635 7.979216 9.101561 20 C 3.987053 7.603542 9.503050 4.766108 6.015193 21 C 4.706208 8.672696 10.838125 6.074581 6.981160 22 C 6.080260 9.898024 11.634344 6.957549 7.881539 23 C 6.762722 10.174953 11.228911 6.763082 7.935210 24 C 6.292411 9.285148 9.945477 5.617185 7.098064 25 C 4.975429 7.970383 9.011685 4.487504 6.090090 26 C 5.259655 2.375615 3.621336 2.354913 2.986449 27 C 6.427762 3.624193 2.346234 2.640919 3.600643 28 C 7.597044 4.077289 1.342263 4.025415 4.604518 29 C 7.835343 3.615371 2.349359 4.938396 5.082574 30 C 6.912115 2.342801 3.606434 4.791334 4.665595 31 C 5.588163 1.356026 4.063822 3.681328 3.656156 32 H 8.031837 6.921983 6.678398 4.766115 3.123133 33 H 6.782301 3.395214 4.818244 4.214593 2.134648 34 H 4.155579 4.786573 5.732836 0.972481 3.190462 35 H 2.843417 2.271467 6.225967 3.355772 4.121951 36 H 2.455862 7.214285 10.624904 6.061842 6.846711 37 H 4.433986 8.670298 11.353898 6.571995 7.223006 38 H 6.780588 10.751094 12.671893 7.974081 8.718174 39 H 7.115265 9.735166 9.797330 5.807126 7.433930 40 H 4.912885 7.366716 8.021887 3.650961 5.615856 41 H 6.573619 4.512090 2.588929 2.240881 3.710281 42 H 8.869805 4.502199 2.592353 5.981276 6.044442 43 H 7.347690 2.554065 4.505234 5.760738 5.401299 44 H 4.135073 2.330428 6.127814 3.358908 2.077030 45 H 3.528579 3.861674 6.737918 2.719152 2.041215 46 H 4.214368 4.655924 5.523075 2.601616 5.155405 47 H 3.473374 4.392226 6.613743 3.931065 5.953212 48 H 4.613664 3.484734 4.916309 3.335428 5.240008 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441859 6.403657 0.000000 9 N 9.104482 11.182800 7.626749 0.000000 10 C 1.319754 1.359458 5.723227 9.871048 0.000000 11 C 2.204434 1.319378 5.634053 11.260283 2.086134 12 C 2.432264 3.600478 3.344656 9.971304 3.469395 13 C 3.305762 4.368195 2.961318 9.982305 4.271647 14 C 4.623510 5.865007 2.476136 10.041738 5.719103 15 C 5.743374 6.869822 3.183144 10.375435 6.752339 16 C 4.730902 6.420696 1.301996 8.886628 5.989508 17 C 6.040630 8.046855 2.304972 7.760696 7.359102 18 C 5.239344 7.352358 1.379460 6.863597 6.542301 19 C 8.177763 10.315002 6.484461 1.159420 9.030447 20 C 5.602586 7.831842 2.463179 5.388915 6.823737 21 C 6.480120 8.736951 3.725851 4.831306 7.663566 22 C 7.191442 9.445628 4.870808 3.508375 8.264778 23 C 7.127157 9.330687 5.081004 2.595464 8.101535 24 C 6.334586 8.483943 4.247691 3.511228 7.305373 25 C 5.522161 7.695616 2.868426 4.834146 6.626443 26 C 4.020078 4.286169 4.427754 11.329726 4.613337 27 C 4.367165 4.326210 5.198898 11.513023 4.689766 28 C 5.435734 4.868522 6.550220 12.830365 5.513582 29 C 6.128907 5.347165 7.216629 13.909474 6.199160 30 C 5.887661 5.310900 6.686544 13.767504 6.141307 31 C 4.901474 4.801180 5.354353 12.542140 5.398355 32 H 2.098379 2.150395 6.350477 9.574564 1.080539 33 H 3.232474 2.146914 6.115700 12.202384 3.146021 34 H 3.212648 4.941403 1.960326 8.143954 4.318748 35 H 5.104879 6.114241 3.317386 10.935155 6.144798 36 H 6.909183 8.944483 3.347115 7.715663 8.217001 37 H 6.837697 9.056119 4.064117 5.635125 8.049757 38 H 8.006657 10.246886 5.828346 3.487886 9.050217 39 H 6.605138 8.632529 4.888545 3.493140 7.450383 40 H 5.141874 7.194367 2.523609 5.648771 6.215407 41 H 4.151519 4.379180 4.951116 10.715890 4.479040 42 H 7.066642 6.056319 8.291728 14.913551 7.010253 43 H 6.685226 5.999161 7.442731 14.673224 6.918230 44 H 3.256681 3.977605 4.043265 10.887880 4.123886 45 H 2.505023 4.191720 2.731810 9.124690 3.742354 46 H 5.631648 6.881594 3.003832 9.653064 6.619980 47 H 6.647480 7.870043 3.484810 10.568195 7.721679 48 H 6.080347 6.861183 4.186364 11.334227 6.941884 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336623 1.553672 0.000000 14 C 4.762018 2.550963 1.564250 0.000000 15 C 5.833509 3.921582 2.559085 1.535411 0.000000 16 C 5.437224 2.966188 2.521811 1.506226 2.487758 17 C 7.211987 4.770240 4.811734 3.916947 4.686605 18 C 6.651794 4.352385 4.260640 3.669835 4.361317 19 C 10.305078 8.899059 8.902482 8.914162 9.277642 20 C 7.349470 5.317518 5.267857 4.932937 5.495878 21 C 8.317126 6.335245 6.496800 6.138654 6.788379 22 C 9.185900 7.409329 7.560845 7.335602 7.902878 23 C 9.189335 7.607922 7.598928 7.531712 7.942848 24 C 8.321028 6.784854 6.581392 6.591856 6.877759 25 C 7.358351 5.597822 5.332384 5.232008 5.567035 26 C 3.216632 2.511577 1.526219 2.538023 3.006108 27 C 3.580942 3.564150 2.532107 3.629926 3.685462 28 C 4.220054 4.699080 3.806069 4.780680 4.691488 29 C 4.542616 5.060207 4.349726 5.134361 5.134192 30 C 4.255375 4.381191 3.848758 4.428261 4.667713 31 C 3.599634 3.107415 2.563106 3.124958 3.631335 32 H 3.129124 4.455196 5.201350 6.626720 7.605996 33 H 1.080602 2.859969 3.521806 4.816886 5.830548 34 H 4.312257 2.637340 1.925018 2.510562 3.102125 35 H 4.890806 2.755432 2.167088 1.092521 2.155599 36 H 8.137397 5.728448 5.870736 4.953822 5.686761 37 H 8.555282 6.479510 6.781982 6.302915 7.068886 38 H 10.013937 8.261068 8.516926 8.265696 8.884573 39 H 8.573924 7.250905 6.928431 7.068242 7.214792 40 H 6.824388 5.132135 4.629124 4.609152 4.786294 41 H 3.866242 3.800723 2.722466 3.871714 3.835253 42 H 5.366274 6.104464 5.432530 6.186608 6.103287 43 H 4.921795 5.064281 4.697788 5.102223 5.381299 44 H 2.748701 1.090823 2.189078 2.815716 4.233323 45 H 3.312153 1.090551 2.180853 2.756616 4.192750 46 H 5.999110 4.214095 2.776107 2.167617 1.091814 47 H 6.795984 4.718348 3.511371 2.173253 1.092585 48 H 5.799668 4.243667 2.823011 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736590 6.614954 5.704188 0.000000 20 C 3.596193 2.537575 1.474789 4.229500 0.000000 21 C 4.717050 3.035905 2.503716 3.720471 1.399704 22 C 5.972916 4.412313 3.775665 2.453974 2.420679 23 C 6.317338 5.203707 4.268156 1.436046 2.793456 24 C 5.537443 4.938053 3.764285 2.455227 2.420246 25 C 4.154595 3.755569 2.486373 3.722111 1.399242 26 C 3.866638 6.242947 5.753671 10.278325 6.758717 27 C 4.884783 7.246047 6.565727 10.526845 7.380035 28 C 6.140776 8.539157 7.919684 11.864963 8.761944 29 C 6.585648 8.989626 8.556584 12.904588 9.549831 30 C 5.872364 8.207772 7.956104 12.711687 9.085130 31 C 4.525016 6.841386 6.597621 11.465418 7.750613 32 H 6.780028 7.966932 7.062536 8.828864 7.132754 33 H 5.700987 7.616127 7.188860 11.216999 8.037699 34 H 2.481464 4.224682 3.204923 7.087580 3.796196 35 H 2.119682 4.264087 4.328120 9.794120 5.699112 36 H 3.490838 1.079675 2.207518 6.609681 2.938115 37 H 4.822427 2.754799 2.728489 4.585925 2.160050 38 H 6.860753 5.079421 4.649799 2.673079 3.404079 39 H 6.179340 5.874717 4.633345 2.675293 3.403526 40 H 3.775070 4.020384 2.684437 4.596280 2.149502 41 H 4.907957 7.152624 6.297679 9.772804 6.925309 42 H 7.651335 10.057707 9.634831 13.924524 10.622261 43 H 6.514104 8.762525 8.651967 13.599458 9.855861 44 H 3.363615 5.099518 4.956008 9.799458 6.064733 45 H 2.570053 3.919335 3.501430 8.039234 4.420377 46 H 2.772232 4.812521 4.207010 8.592399 5.106205 47 H 2.698700 4.503824 4.416062 9.461410 5.608333 48 H 3.440159 5.718005 5.414210 10.252402 6.540139 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408520 1.386191 0.000000 26 C 8.012337 9.052155 9.014309 7.922909 6.718101 27 C 8.692154 9.598389 9.362278 8.158980 7.080225 28 C 10.075384 10.982277 10.724388 9.501471 8.446387 29 C 10.825161 11.831707 11.701228 10.534168 9.397776 30 C 10.295025 11.401552 11.433196 10.360097 9.134924 31 C 8.937184 10.067630 10.158344 9.135121 7.878150 32 H 7.880233 8.311897 8.044843 7.305084 6.819205 33 H 9.037171 9.991924 10.049968 9.160465 8.115428 34 H 5.110747 5.994697 5.835173 4.726545 3.549345 35 H 6.792855 8.061734 8.388438 7.536647 6.163741 36 H 2.942328 4.260799 5.270700 5.277389 4.277888 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155060 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256311 9.047670 8.679512 7.423631 6.446572 42 H 11.903514 12.899109 12.741053 11.554585 10.439803 43 H 11.018211 12.176893 12.292357 11.266007 10.008207 44 H 7.000175 8.154211 8.478692 7.726717 6.501407 45 H 5.336902 6.428494 6.730351 6.030483 4.854711 46 H 6.465625 7.451453 7.321054 6.159165 4.928351 47 H 6.815408 7.970561 8.111172 7.135709 5.820638 48 H 7.845774 8.947527 8.940223 7.825713 6.543648 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442497 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721586 2.393541 1.384111 32 H 5.589001 5.528982 6.322465 7.096298 7.144190 33 H 3.023795 3.480608 3.855700 3.864059 3.446811 34 H 3.197694 3.607134 4.991969 5.875994 5.636104 35 H 2.754825 4.036848 4.995665 5.051042 4.095084 36 H 7.296113 8.320886 9.608743 10.028332 9.201693 37 H 8.305338 9.125427 10.493577 11.128404 10.474072 38 H 10.022514 10.613292 11.997780 12.816811 12.340977 39 H 8.154209 8.206708 9.497197 10.623128 10.590157 40 H 5.914876 6.162739 7.507577 8.508274 8.336417 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083172 2.163020 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742118 3.978630 4.912110 4.969495 4.043580 45 H 3.460851 4.470145 5.690298 6.118082 5.425900 46 H 3.332954 3.680891 4.777361 5.484298 5.256239 47 H 4.013242 4.746111 5.673316 5.998696 5.435535 48 H 2.670721 3.206772 3.962156 4.280334 3.887611 31 32 33 34 35 31 C 0.000000 32 H 6.439405 0.000000 33 H 2.994060 4.160185 0.000000 34 H 4.436751 4.953778 4.880486 0.000000 35 H 2.819292 7.125996 4.743077 3.509941 0.000000 36 H 7.838023 8.775818 8.548853 5.263603 5.209434 37 H 9.094885 8.332818 9.212097 5.639315 6.803582 38 H 10.992864 9.053410 10.825995 7.014383 8.929206 39 H 9.440639 7.360848 9.436407 5.011157 8.075674 40 H 7.137003 6.476201 7.537972 2.776164 5.624044 41 H 3.366582 5.174936 4.046683 3.163916 4.519901 42 H 3.386850 7.860410 4.626225 6.928847 6.059037 43 H 2.134960 7.939610 3.984821 6.557970 4.567215 44 H 2.809862 5.157838 2.720568 3.624608 2.575049 45 H 4.109250 4.588648 3.807008 2.528591 3.066298 46 H 4.263241 7.366508 6.151076 2.671098 3.060887 47 H 4.439920 8.572590 6.761846 3.919020 2.516866 48 H 3.085706 7.837858 5.633243 3.762647 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338250 0.000000 38 H 4.727920 2.459890 0.000000 39 H 6.287903 4.955361 4.299528 0.000000 40 H 4.742989 4.295670 4.955472 2.474564 0.000000 41 H 8.228336 8.801338 10.084847 7.368814 5.484579 42 H 11.092433 12.211544 13.888557 11.603213 9.530751 43 H 9.706886 11.113090 13.084275 11.548842 9.251621 44 H 5.990059 6.999021 8.950092 8.253325 6.082894 45 H 4.825433 5.436224 7.240015 6.608318 4.563884 46 H 5.823884 6.904149 8.479705 6.379573 4.038284 47 H 5.396270 7.008729 8.906542 7.545471 5.146896 48 H 6.716024 8.127198 9.939002 8.087348 5.699872 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460326 5.965953 4.524024 0.000000 45 H 4.538974 7.172954 6.080326 1.773375 0.000000 46 H 3.519506 6.445610 6.091313 4.761693 4.401847 47 H 4.914012 6.919816 6.017092 4.919069 4.847793 48 H 3.562766 5.182919 4.587396 4.429208 4.751762 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327623 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5810840496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5386332673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000099 0.000034 -0.000032 Rot= 1.000000 -0.000001 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3611 3363. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3667 3480. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000100 0.000000296 0.000000292 2 9 -0.000000028 0.000000944 0.000000759 3 9 -0.000000378 0.000000809 0.000000017 4 8 0.000000039 0.000000120 -0.000000491 5 7 0.000000491 -0.000000266 0.000000733 6 7 0.000000520 -0.000000398 0.000000133 7 7 0.000000993 0.000000072 0.000000647 8 7 0.000000183 0.000000284 -0.000000117 9 7 -0.000000205 -0.000002015 -0.000001245 10 6 0.000000330 -0.000000631 0.000000699 11 6 0.000000297 -0.000000108 0.000000669 12 6 0.000000088 0.000000462 0.000000595 13 6 0.000000014 0.000000383 0.000000470 14 6 -0.000000027 0.000000439 -0.000000060 15 6 -0.000000531 0.000000715 -0.000000066 16 6 -0.000000390 0.000000160 0.000000120 17 6 -0.000000070 0.000000005 -0.000000054 18 6 -0.000000091 -0.000000529 -0.000000544 19 6 -0.000000089 -0.000002001 -0.000000919 20 6 -0.000000134 -0.000000701 -0.000000346 21 6 -0.000000011 -0.000001048 -0.000000470 22 6 -0.000000373 -0.000001121 -0.000000587 23 6 0.000000154 -0.000001377 -0.000000847 24 6 -0.000000256 -0.000001118 -0.000000973 25 6 -0.000000236 -0.000000677 -0.000000853 26 6 0.000000221 0.000000221 0.000000546 27 6 -0.000000146 0.000000616 -0.000000030 28 6 -0.000000295 0.000001126 0.000000186 29 6 0.000000152 0.000001079 0.000000358 30 6 0.000000088 0.000001275 0.000000355 31 6 -0.000000008 0.000001135 0.000000837 32 1 0.000000509 -0.000000805 0.000000214 33 1 0.000000561 0.000000402 0.000000782 34 1 -0.000000356 0.000000132 -0.000000127 35 1 -0.000000115 0.000000697 0.000000390 36 1 0.000000092 -0.000000157 -0.000000196 37 1 0.000000175 -0.000000867 -0.000000232 38 1 0.000000139 -0.000001426 -0.000000619 39 1 -0.000000270 -0.000001223 -0.000001058 40 1 -0.000000334 -0.000000639 -0.000000597 41 1 -0.000000110 0.000000299 -0.000000052 42 1 -0.000000146 0.000001401 0.000000688 43 1 0.000000076 0.000001449 0.000000845 44 1 0.000000627 0.000000242 0.000000680 45 1 0.000000371 0.000000038 0.000000374 46 1 -0.000000497 0.000000509 -0.000000441 47 1 -0.000000474 0.000000864 -0.000000298 48 1 -0.000000451 0.000000934 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000104 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 22 23 24 25 26 27 28 29 30 21 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= -1.55D-09 DEPred=-1.66D-09 R= 9.34D-01 Trust test= 9.34D-01 RLast= 4.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00009 0.00171 0.00253 0.00370 0.00573 Eigenvalues --- 0.00732 0.00786 0.00962 0.01241 0.01411 Eigenvalues --- 0.01631 0.01779 0.01848 0.01912 0.01954 Eigenvalues --- 0.02080 0.02085 0.02146 0.02148 0.02168 Eigenvalues --- 0.02180 0.02213 0.02218 0.02248 0.02268 Eigenvalues --- 0.02284 0.02374 0.02628 0.02699 0.02717 Eigenvalues --- 0.02846 0.03105 0.03579 0.03758 0.04469 Eigenvalues --- 0.04582 0.04857 0.04994 0.05377 0.05617 Eigenvalues --- 0.05796 0.05895 0.06506 0.06882 0.07116 Eigenvalues --- 0.08050 0.08211 0.08570 0.08982 0.11198 Eigenvalues --- 0.12370 0.12901 0.13904 0.14562 0.15044 Eigenvalues --- 0.15242 0.15596 0.15761 0.15797 0.15900 Eigenvalues --- 0.15997 0.16005 0.16045 0.16828 0.17364 Eigenvalues --- 0.17807 0.18460 0.19628 0.20212 0.20849 Eigenvalues --- 0.21781 0.21954 0.22043 0.22245 0.22862 Eigenvalues --- 0.23235 0.23447 0.24072 0.24388 0.24599 Eigenvalues --- 0.24921 0.25702 0.26017 0.26670 0.28208 Eigenvalues --- 0.28736 0.29301 0.29916 0.30314 0.31257 Eigenvalues --- 0.31612 0.33522 0.33630 0.34240 0.34352 Eigenvalues --- 0.34545 0.34730 0.34822 0.34999 0.35365 Eigenvalues --- 0.35470 0.35483 0.35572 0.35632 0.35708 Eigenvalues --- 0.35890 0.36097 0.36189 0.36386 0.37689 Eigenvalues --- 0.39210 0.40153 0.40299 0.41064 0.42409 Eigenvalues --- 0.43442 0.43788 0.44344 0.45072 0.45569 Eigenvalues --- 0.46226 0.46622 0.47094 0.48047 0.48380 Eigenvalues --- 0.49086 0.49635 0.51147 0.51428 0.51771 Eigenvalues --- 0.53395 0.54638 0.55717 0.58449 0.62047 Eigenvalues --- 0.63765 0.68389 1.25942 Eigenvalue 1 is 9.10D-05 Eigenvector: D19 D18 D17 D56 D54 1 -0.36292 -0.32363 -0.30788 0.16619 0.15927 D6 D59 D76 D57 D16 1 -0.15334 0.15250 -0.15194 0.14557 -0.13977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-4.90950620D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.58084 0.01398 0.33055 0.07701 -0.00237 Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00001 0.00001 2.60681 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 -0.00001 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04028 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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-3.13970 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.387640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989270 7.925533 6.668338 2 9 0 -2.028232 10.802318 2.837166 3 9 0 2.391074 9.503492 -0.018401 4 8 0 1.075355 8.397871 4.446938 5 7 0 1.119897 11.156119 5.091814 6 7 0 2.129519 10.893441 5.951677 7 7 0 2.733824 12.507386 4.485858 8 7 0 -0.506209 7.357882 6.483819 9 7 0 3.781028 4.284468 11.992089 10 6 0 3.068749 11.728268 5.548367 11 6 0 1.501772 12.113247 4.226123 12 6 0 -0.106902 10.393145 5.136791 13 6 0 -0.065873 9.168168 4.181997 14 6 0 -1.361314 8.310568 4.364280 15 6 0 -1.360240 7.093014 3.428838 16 6 0 -1.492463 7.854031 5.793645 17 6 0 -2.205980 7.239924 8.036160 18 6 0 -0.887113 7.011700 7.763659 19 6 0 2.993938 4.749276 11.278860 20 6 0 0.112624 6.436712 8.682854 21 6 0 -0.104868 6.412611 10.065347 22 6 0 0.834242 5.857765 10.919765 23 6 0 2.016916 5.323364 10.396774 24 6 0 2.249902 5.351658 9.017957 25 6 0 1.301828 5.905304 8.171695 26 6 0 0.050674 9.656708 2.740787 27 6 0 1.176471 9.341462 1.982423 28 6 0 1.295287 9.822045 0.688312 29 6 0 0.326957 10.619200 0.100296 30 6 0 -0.801769 10.940572 0.845837 31 6 0 -0.918490 10.458277 2.137942 32 1 0 4.028439 11.781775 6.042023 33 1 0 0.857906 12.485091 3.441985 34 1 0 0.938979 7.978541 5.313703 35 1 0 -2.220441 8.942263 4.126657 36 1 0 -2.753895 7.027042 8.941788 37 1 0 -1.006099 6.846772 10.484551 38 1 0 0.661387 5.844336 11.989772 39 1 0 3.168360 4.939377 8.616037 40 1 0 1.476647 5.924635 7.102478 41 1 0 1.956725 8.728785 2.413417 42 1 0 0.456112 10.978332 -0.913411 43 1 0 -1.591126 11.560470 0.437709 44 1 0 -0.943925 11.045958 4.885549 45 1 0 -0.221612 10.056371 6.167677 46 1 0 -0.473669 6.482274 3.610629 47 1 0 -2.250289 6.481989 3.596776 48 1 0 -1.354197 7.413469 2.384612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886448 0.000000 3 F 8.726428 5.419546 0.000000 4 O 4.656060 4.243228 4.784639 0.000000 5 N 5.459612 3.888358 5.519181 2.832981 0.000000 6 N 5.960208 5.195707 6.135324 3.098931 1.351925 7 N 7.649209 5.320021 5.424869 4.431721 2.190403 8 N 2.553794 5.242020 7.434834 2.780613 4.359874 9 N 9.350754 12.650790 13.168981 9.009443 10.095296 10 C 7.239801 5.846983 6.033057 4.034639 2.081783 11 C 6.608391 4.013560 5.061389 3.746280 1.345862 12 C 4.091795 3.024434 5.797186 2.419658 1.445403 13 C 4.033892 2.886151 4.877743 1.402124 2.487120 14 C 2.847310 2.997612 5.891636 2.439633 3.844851 15 C 3.720375 3.815131 5.636153 2.944707 5.042360 16 C 1.735116 4.209539 7.182094 2.950097 4.268581 17 C 1.718877 6.304902 9.546340 4.999051 5.921757 18 C 2.540449 6.319911 8.804317 4.095533 5.323820 19 C 8.194162 11.537925 12.271680 7.979246 9.101605 20 C 3.987054 7.603541 9.503068 4.766128 6.015228 21 C 4.706206 8.672685 10.838139 6.074595 6.981185 22 C 6.080258 9.898019 11.634369 6.957569 7.881572 23 C 6.762721 10.174961 11.228951 6.763112 7.935255 24 C 6.292413 9.285165 9.945522 5.617222 7.098118 25 C 4.975432 7.970399 9.011720 4.487538 6.090142 26 C 5.259647 2.375618 3.621335 2.354908 2.986436 27 C 6.427756 3.624197 2.346234 2.640913 3.600624 28 C 7.597032 4.077289 1.342263 4.025408 4.604492 29 C 7.835329 3.615370 2.349356 4.938390 5.082547 30 C 6.912101 2.342801 3.606432 4.791330 4.665573 31 C 5.588150 1.356026 4.063821 3.681325 3.656140 32 H 8.031881 6.921973 6.678344 4.766111 3.123133 33 H 6.782307 3.395191 4.818175 4.214568 2.134652 34 H 4.155596 4.786574 5.732834 0.972480 3.190449 35 H 2.843411 2.271461 6.225958 3.355773 4.121958 36 H 2.455863 7.214271 10.624900 6.061848 6.846739 37 H 4.433979 8.670271 11.353896 6.571996 7.223015 38 H 6.780585 10.751085 12.671916 7.974099 8.718205 39 H 7.115269 9.735194 9.797390 5.807171 7.433992 40 H 4.912889 7.366740 8.021928 3.651004 5.615912 41 H 6.573616 4.512094 2.588933 2.240876 3.710262 42 H 8.869790 4.502197 2.592349 5.981269 6.044415 43 H 7.347674 2.554065 4.505231 5.760735 5.401281 44 H 4.135072 2.330440 6.127817 3.358904 2.077028 45 H 3.528606 3.861685 6.737905 2.719133 2.041218 46 H 4.214359 4.655931 5.523077 2.601614 5.155404 47 H 3.473385 4.392216 6.613716 3.931066 5.953216 48 H 4.613673 3.484742 4.916272 3.335409 5.239991 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441893 6.403675 0.000000 9 N 9.104536 11.182867 7.626750 0.000000 10 C 1.319753 1.359458 5.723257 9.871122 0.000000 11 C 2.204434 1.319379 5.634064 11.260329 2.086134 12 C 2.432266 3.600480 3.344660 9.971311 3.469396 13 C 3.305765 4.368182 2.961320 9.982320 4.271643 14 C 4.623525 5.865000 2.476138 10.041745 5.719108 15 C 5.743377 6.869795 3.183149 10.375444 6.752328 16 C 4.730935 6.420711 1.301999 8.886630 5.989535 17 C 6.040679 8.046891 2.304972 7.760693 7.359151 18 C 5.239396 7.352396 1.379464 6.863596 6.542353 19 C 8.177827 10.315077 6.484464 1.159419 9.030530 20 C 5.602645 7.831893 2.463181 5.388913 6.823800 21 C 6.480170 8.736999 3.725850 4.831306 7.663625 22 C 7.191501 9.445689 4.870809 3.508374 8.264850 23 C 7.127224 9.330758 5.081008 2.595463 8.101617 24 C 6.334660 8.484016 4.247698 3.511225 7.305458 25 C 5.522234 7.695681 2.868433 4.834144 6.626520 26 C 4.020065 4.286134 4.427754 11.329744 4.613312 27 C 4.367141 4.326154 5.198901 11.513050 4.689725 28 C 5.435702 4.868450 6.550221 12.830396 5.513529 29 C 6.128874 5.347094 7.216628 13.909500 6.199108 30 C 5.887637 5.310845 6.686543 13.767522 6.141267 31 C 4.901459 4.801141 5.354351 12.542153 5.398328 32 H 2.098379 2.150393 6.350515 9.574659 1.080539 33 H 3.232476 2.146914 6.115704 12.202423 3.146022 34 H 3.212638 4.941380 1.960347 8.143971 4.318731 35 H 5.104894 6.114235 3.317388 10.935159 6.144803 36 H 6.909236 8.944526 3.347112 7.715650 8.217056 37 H 6.837732 9.056152 4.064109 5.635127 8.049801 38 H 8.006713 10.246948 5.828346 3.487886 9.050289 39 H 6.605217 8.632610 4.888556 3.493136 7.450474 40 H 5.141947 7.194429 2.523620 5.648771 6.215481 41 H 4.151491 4.379124 4.951120 10.715922 4.478996 42 H 7.066607 6.056244 8.291727 14.913579 7.010197 43 H 6.685205 5.999113 7.442730 14.673239 6.918194 44 H 3.256678 3.977608 4.043261 10.887876 4.123885 45 H 2.505027 4.191729 2.731809 9.124679 3.742360 46 H 5.631651 6.881571 3.003826 9.653065 6.619970 47 H 6.647495 7.870023 3.484827 10.568214 7.721678 48 H 6.080332 6.861133 4.186367 11.334231 6.941850 11 12 13 14 15 11 C 0.000000 12 C 2.525055 0.000000 13 C 3.336607 1.553668 0.000000 14 C 4.762008 2.550970 1.564249 0.000000 15 C 5.833482 3.921584 2.559082 1.535412 0.000000 16 C 5.437232 2.966199 2.521811 1.506224 2.487759 17 C 7.212009 4.770248 4.811731 3.916943 4.686606 18 C 6.651821 4.352395 4.260645 3.669837 4.361323 19 C 10.305131 8.899072 8.902501 8.914171 9.277652 20 C 7.349506 5.317529 5.267867 4.932941 5.495884 21 C 8.317156 6.335244 6.496801 6.138653 6.788385 22 C 9.185941 7.409334 7.560853 7.335605 7.902885 23 C 9.189386 7.607937 7.598946 7.531720 7.942857 24 C 8.321085 6.784878 6.581418 6.591869 6.877769 25 C 7.358402 5.597847 5.332409 5.232020 5.567043 26 C 3.216597 2.511574 1.526218 2.538018 3.006096 27 C 3.580894 3.564143 2.532108 3.629923 3.685449 28 C 4.219994 4.699069 3.806067 4.780673 4.691473 29 C 4.542556 5.060199 4.349723 5.134355 5.134180 30 C 4.255326 4.381186 3.848755 4.428256 4.667706 31 C 3.599596 3.107412 2.563103 3.124953 3.631329 32 H 3.129124 4.455198 5.201349 6.626729 7.605990 33 H 1.080603 2.859975 3.521784 4.816867 5.830509 34 H 4.312234 2.637324 1.925019 2.510576 3.102141 35 H 4.890798 2.755444 2.167085 1.092521 2.155601 36 H 8.137425 5.728458 5.870732 4.953817 5.686761 37 H 8.555297 6.479495 6.781968 6.302904 7.068886 38 H 10.013977 8.261070 8.516931 8.265697 8.884580 39 H 8.573988 7.250937 6.928466 7.068261 7.214805 40 H 6.824439 5.132167 4.629156 4.609168 4.786301 41 H 3.866196 3.800712 2.722468 3.871712 3.835242 42 H 5.366213 6.104455 5.432527 6.186601 6.103274 43 H 4.921754 5.064280 4.697786 5.102218 5.381293 44 H 2.748706 1.090823 2.189077 2.815722 4.233330 45 H 3.312163 1.090551 2.180845 2.756626 4.192755 46 H 5.999088 4.214095 2.776109 2.167616 1.091815 47 H 6.795962 4.718357 3.511369 2.173255 1.092585 48 H 5.799624 4.243665 2.823002 2.173458 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226415 1.365925 0.000000 19 C 7.736594 6.614951 5.704188 0.000000 20 C 3.596195 2.537574 1.474789 4.229499 0.000000 21 C 4.717049 3.035905 2.503714 3.720470 1.399704 22 C 5.972917 4.412311 3.775664 2.453973 2.420679 23 C 6.317342 5.203705 4.268156 1.436045 2.793456 24 C 5.537450 4.938052 3.764288 2.455227 2.420247 25 C 4.154603 3.755569 2.486377 3.722111 1.399244 26 C 3.866635 6.242940 5.753673 10.278346 6.758725 27 C 4.884780 7.246045 6.565734 10.526875 7.380048 28 C 6.140771 8.539150 7.919687 11.864996 8.761956 29 C 6.585642 8.989617 8.556586 12.904615 9.549840 30 C 5.872359 8.207761 7.956103 12.711707 9.085136 31 C 4.525010 6.841374 6.597619 11.465434 7.750616 32 H 6.780061 7.966992 7.062599 8.828969 7.132832 33 H 5.700988 7.616141 7.188878 11.217044 8.037726 34 H 2.481483 4.224700 3.204946 7.087603 3.796219 35 H 2.119682 4.264080 4.328120 9.794126 5.699114 36 H 3.490834 1.079672 2.207509 6.609667 2.938105 37 H 4.822418 2.754796 2.728482 4.585925 2.160047 38 H 6.860753 5.079420 4.649798 2.673077 3.404080 39 H 6.179351 5.874717 4.633350 2.675292 3.403528 40 H 3.775080 4.020384 2.684442 4.596282 2.149504 41 H 4.907957 7.152626 6.297689 9.772839 6.925326 42 H 7.651328 10.057696 9.634831 13.924553 10.622269 43 H 6.514098 8.762512 8.651964 13.599475 9.855864 44 H 3.363619 5.099512 4.956005 9.799459 6.064731 45 H 2.570071 3.919351 3.501439 8.039229 4.420380 46 H 2.772222 4.812510 4.207004 8.592401 5.106200 47 H 2.698709 4.503838 4.416079 9.461428 5.608350 48 H 3.440163 5.718010 5.414215 10.252407 6.540142 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399222 0.000000 24 C 2.787040 2.424276 1.398649 0.000000 25 C 2.412897 2.787972 2.408522 1.386191 0.000000 26 C 8.012337 9.052162 9.014328 7.922936 6.718124 27 C 8.692161 9.598404 9.362305 8.159015 7.080254 28 C 10.075389 10.982292 10.724417 9.501507 8.446416 29 C 10.825161 11.831717 11.701252 10.534201 9.397802 30 C 10.295021 11.401556 11.433214 10.360125 9.134946 31 C 8.937178 10.067632 10.158358 9.135145 7.878170 32 H 7.880309 8.311989 8.044946 7.305188 6.819298 33 H 9.037193 9.991957 10.050011 9.160512 8.115468 34 H 5.110761 5.994715 5.835197 4.726577 3.549380 35 H 6.792851 8.061733 8.388443 7.536659 6.163752 36 H 2.942321 4.260789 5.270686 5.277376 4.277876 37 H 1.084640 2.134104 3.386310 3.871409 3.400322 38 H 2.147905 1.083961 2.155577 3.405554 3.871897 39 H 3.871039 3.405688 2.155062 1.084011 2.148115 40 H 3.393803 3.871542 3.392020 2.143661 1.083587 41 H 8.256322 9.047689 8.679544 7.423670 6.446604 42 H 11.903514 12.899119 12.741078 11.554619 10.439829 43 H 11.018204 12.176894 12.292372 11.266032 10.008228 44 H 7.000159 8.154201 8.478694 7.726731 6.501422 45 H 5.336895 6.428489 6.730351 6.030489 4.854721 46 H 6.465621 7.451451 7.321055 6.159166 4.928348 47 H 6.815428 7.970580 8.111190 7.135724 5.820651 48 H 7.845778 8.947531 8.940228 7.825717 6.543651 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406045 1.385569 0.000000 29 C 2.823989 2.428310 1.385237 0.000000 30 C 2.442498 2.786110 2.381923 1.390372 0.000000 31 C 1.394709 2.379143 2.721585 2.393540 1.384112 32 H 5.588980 5.528942 6.322412 7.096244 7.144150 33 H 3.023748 3.480547 3.855623 3.863980 3.446743 34 H 3.197691 3.607129 4.991964 5.875990 5.636102 35 H 2.754819 4.036844 4.995655 5.051033 4.095076 36 H 7.296106 8.320882 9.608735 10.028321 9.201681 37 H 8.305323 9.125419 10.493566 11.128387 10.474051 38 H 10.022518 10.613304 11.997791 12.816817 12.340977 39 H 8.154247 8.206754 9.497246 10.623173 10.590197 40 H 5.914907 6.162774 7.507612 8.508307 8.336448 41 H 2.145051 1.081632 2.146791 3.402991 3.867635 42 H 3.906947 3.403545 2.146329 1.083171 2.163018 43 H 3.409396 3.869073 3.378801 2.163071 1.083479 44 H 2.742125 3.978633 4.912111 4.969498 4.043585 45 H 3.460845 4.470132 5.690284 6.118073 5.425898 46 H 3.332955 3.680893 4.777365 5.484305 5.256248 47 H 4.013226 4.746094 5.673292 5.998673 5.435516 48 H 2.670700 3.206742 3.962125 4.280314 3.887603 31 32 33 34 35 31 C 0.000000 32 H 6.439379 0.000000 33 H 2.994008 4.160184 0.000000 34 H 4.436748 4.953767 4.880460 0.000000 35 H 2.819284 7.126005 4.743060 3.509953 0.000000 36 H 7.838011 8.775886 8.548874 5.263618 5.209427 37 H 9.094863 8.332879 9.212106 5.639317 6.803567 38 H 10.992862 9.053504 10.826029 7.014399 8.929203 39 H 9.440674 7.360957 9.436462 5.011195 8.075692 40 H 7.137031 6.476287 7.538013 2.776209 5.624060 41 H 3.366585 5.174894 4.046627 3.163910 4.519898 42 H 3.386849 7.860351 4.626147 6.928842 6.059026 43 H 2.134961 7.939573 3.984765 6.557969 4.567207 44 H 2.809868 5.157836 2.720584 3.624595 2.575061 45 H 4.109249 4.588654 3.807024 2.528560 3.066319 46 H 4.263247 7.366503 6.151044 2.671114 3.060889 47 H 4.439905 8.572595 6.761809 3.919047 2.516866 48 H 3.085700 7.837826 5.633186 3.762649 2.474330 36 37 38 39 40 36 H 0.000000 37 H 2.338248 0.000000 38 H 4.727912 2.459894 0.000000 39 H 6.287890 4.955362 4.299529 0.000000 40 H 4.742978 4.295670 4.955475 2.474568 0.000000 41 H 8.228335 8.801335 10.084865 7.368864 5.484617 42 H 11.092421 12.211527 13.888563 11.603261 9.530784 43 H 9.706872 11.113066 13.084271 11.548880 9.251649 44 H 5.990054 6.998989 8.950077 8.253349 6.082918 45 H 4.825452 5.436207 7.240008 6.608328 4.563899 46 H 5.823869 6.904139 8.479702 6.379578 4.038280 47 H 5.396281 7.008746 8.906561 7.545488 5.146906 48 H 6.716028 8.127197 9.939006 8.087355 5.699874 41 42 43 44 45 41 H 0.000000 42 H 4.287201 0.000000 43 H 4.950668 2.521031 0.000000 44 H 4.460325 5.965955 4.524032 0.000000 45 H 4.538954 7.172944 6.080330 1.773378 0.000000 46 H 3.519509 6.445617 6.091322 4.761698 4.401839 47 H 4.914000 6.919791 6.017073 4.919078 4.847810 48 H 3.562737 5.182898 4.587393 4.429219 4.751763 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773576 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327636 0.0729499 0.0654666 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5808510283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5384001431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3644 3433. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3289 3006. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000310 0.000000267 -0.000000036 2 9 0.000000524 0.000000795 0.000000959 3 9 0.000000140 0.000000884 0.000000342 4 8 -0.000000403 0.000000045 -0.000000434 5 7 0.000001663 -0.000001245 -0.000001054 6 7 -0.000000783 -0.000000629 0.000001562 7 7 -0.000000351 0.000000107 0.000000395 8 7 -0.000002585 -0.000000136 0.000000282 9 7 0.000000436 -0.000003068 -0.000000402 10 6 0.000000996 -0.000000134 0.000000233 11 6 0.000000665 0.000000382 0.000000791 12 6 -0.000000814 0.000001598 0.000001174 13 6 0.000003177 -0.000001117 -0.000001277 14 6 -0.000000227 0.000000733 -0.000000634 15 6 0.000000453 0.000000386 0.000000164 16 6 0.000001797 0.000000124 0.000001913 17 6 -0.000000600 -0.000000452 0.000000750 18 6 0.000003307 0.000000261 -0.000003987 19 6 -0.000000136 -0.000001014 -0.000001401 20 6 0.000000531 -0.000000959 -0.000000630 21 6 0.000000344 -0.000001711 -0.000001404 22 6 -0.000001141 -0.000000876 -0.000000197 23 6 0.000000620 -0.000001753 -0.000002448 24 6 -0.000000646 -0.000001024 -0.000000799 25 6 -0.000000977 0.000000348 -0.000000272 26 6 -0.000000871 0.000001929 -0.000000177 27 6 -0.000001363 0.000001137 0.000000961 28 6 0.000000230 0.000000844 -0.000001431 29 6 -0.000000312 0.000001101 0.000000641 30 6 -0.000000579 0.000001217 0.000001021 31 6 0.000000705 0.000000521 0.000000008 32 1 0.000000737 -0.000001173 0.000000405 33 1 0.000000629 0.000000234 0.000001943 34 1 -0.000000643 -0.000000609 0.000000251 35 1 0.000000041 0.000000342 0.000000423 36 1 -0.000001303 -0.000000129 0.000001012 37 1 -0.000000276 -0.000000788 0.000000392 38 1 0.000000243 -0.000001155 -0.000000589 39 1 -0.000000735 -0.000000995 -0.000000829 40 1 -0.000000518 -0.000000849 -0.000000022 41 1 -0.000000255 0.000000148 -0.000000373 42 1 0.000000098 0.000001395 0.000000378 43 1 0.000000510 0.000001327 0.000001041 44 1 0.000000114 -0.000000073 0.000000991 45 1 0.000000346 0.000000960 0.000000666 46 1 -0.000000882 0.000000828 -0.000000680 47 1 -0.000000925 0.000000878 -0.000000083 48 1 -0.000000670 0.000001097 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003987 RMS 0.000001040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002368 RMS 0.000000528 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 22 23 24 25 26 27 28 29 30 21 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= 2.60D-10 DEPred=-1.39D-11 R=-1.87D+01 Trust test=-1.87D+01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00019 0.00179 0.00291 0.00455 0.00683 Eigenvalues --- 0.00749 0.00798 0.00909 0.01386 0.01526 Eigenvalues --- 0.01591 0.01793 0.01817 0.01947 0.02008 Eigenvalues --- 0.02033 0.02083 0.02141 0.02153 0.02166 Eigenvalues --- 0.02176 0.02213 0.02226 0.02256 0.02263 Eigenvalues --- 0.02309 0.02375 0.02410 0.02504 0.02707 Eigenvalues --- 0.02826 0.03182 0.03606 0.03929 0.04541 Eigenvalues --- 0.04971 0.05063 0.05361 0.05438 0.05601 Eigenvalues --- 0.05802 0.06086 0.06282 0.06957 0.07174 Eigenvalues --- 0.07909 0.08079 0.08617 0.09418 0.11560 Eigenvalues --- 0.12437 0.13361 0.14038 0.14802 0.15041 Eigenvalues --- 0.15254 0.15392 0.15788 0.15847 0.15930 Eigenvalues --- 0.15979 0.15998 0.16034 0.16795 0.17508 Eigenvalues --- 0.18392 0.19172 0.19725 0.20591 0.20783 Eigenvalues --- 0.21093 0.21902 0.22004 0.22260 0.22436 Eigenvalues --- 0.23072 0.23274 0.23887 0.24352 0.24667 Eigenvalues --- 0.24969 0.25166 0.25894 0.26198 0.27480 Eigenvalues --- 0.28801 0.29410 0.29839 0.30457 0.31385 Eigenvalues --- 0.31782 0.33435 0.33626 0.34177 0.34479 Eigenvalues --- 0.34604 0.34653 0.34823 0.35093 0.35288 Eigenvalues --- 0.35450 0.35526 0.35567 0.35643 0.35672 Eigenvalues --- 0.35704 0.35965 0.36189 0.36494 0.37335 Eigenvalues --- 0.38420 0.39114 0.40030 0.40478 0.42666 Eigenvalues --- 0.43178 0.43400 0.43814 0.45055 0.45650 Eigenvalues --- 0.46260 0.46772 0.47250 0.47806 0.48127 Eigenvalues --- 0.48916 0.49465 0.50580 0.50959 0.51779 Eigenvalues --- 0.51850 0.53902 0.55063 0.55318 0.59271 Eigenvalues --- 0.63364 0.67601 1.26465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-1.44911458D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01361 0.55611 0.01626 0.31610 0.09792 Iteration 1 RMS(Cart)= 0.00002528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60681 0.00000 -0.00001 0.00000 -0.00001 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00001 0.00000 0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04028 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 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0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14049 0.00000 -0.00001 0.00000 -0.00001 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00825 0.00000 -0.00001 0.00000 -0.00001 0.00824 D112 -3.13150 0.00000 -0.00001 0.00000 -0.00001 -3.13151 D113 -3.14111 0.00000 0.00001 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14131 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13970 0.00000 0.00001 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.365545D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989273 7.925545 6.668343 2 9 0 -2.028224 10.802317 2.837150 3 9 0 2.391091 9.503477 -0.018399 4 8 0 1.075346 8.397854 4.446934 5 7 0 1.119892 11.156100 5.091827 6 7 0 2.129504 10.893403 5.951696 7 7 0 2.733820 12.507390 4.485926 8 7 0 -0.506219 7.357885 6.483813 9 7 0 3.781041 4.284464 11.992063 10 6 0 3.068737 11.728241 5.548415 11 6 0 1.501770 12.113257 4.226171 12 6 0 -0.106914 10.393138 5.136783 13 6 0 -0.065874 9.168157 4.181988 14 6 0 -1.361322 8.310564 4.364274 15 6 0 -1.360259 7.093006 3.428840 16 6 0 -1.492471 7.854037 5.793644 17 6 0 -2.205979 7.239939 8.036165 18 6 0 -0.887113 7.011711 7.763655 19 6 0 2.993958 4.749290 11.278836 20 6 0 0.112628 6.436727 8.682847 21 6 0 -0.104859 6.412620 10.065341 22 6 0 0.834259 5.857780 10.919754 23 6 0 2.016934 5.323385 10.396755 24 6 0 2.249913 5.351684 9.017939 25 6 0 1.301832 5.905329 8.171684 26 6 0 0.050676 9.656700 2.740778 27 6 0 1.176472 9.341449 1.982416 28 6 0 1.295297 9.822032 0.688304 29 6 0 0.326974 10.619192 0.100287 30 6 0 -0.801753 10.940567 0.845825 31 6 0 -0.918481 10.458272 2.137929 32 1 0 4.028425 11.781728 6.042078 33 1 0 0.857903 12.485128 3.442048 34 1 0 0.938955 7.978515 5.313694 35 1 0 -2.220446 8.942261 4.126649 36 1 0 -2.753895 7.027070 8.941799 37 1 0 -1.006090 6.846773 10.484554 38 1 0 0.661413 5.844354 11.989762 39 1 0 3.168369 4.939407 8.616013 40 1 0 1.476645 5.924659 7.102467 41 1 0 1.956721 8.728762 2.413409 42 1 0 0.456136 10.978327 -0.913419 43 1 0 -1.591104 11.560471 0.437697 44 1 0 -0.943929 11.045954 4.885526 45 1 0 -0.221644 10.056374 6.167671 46 1 0 -0.473684 6.482268 3.610617 47 1 0 -2.250305 6.481981 3.596797 48 1 0 -1.354236 7.413458 2.384615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886458 0.000000 3 F 8.726437 5.419547 0.000000 4 O 4.656056 4.243228 4.784641 0.000000 5 N 5.459591 3.888362 5.519195 2.832983 0.000000 6 N 5.960171 5.195708 6.135336 3.098922 1.351925 7 N 7.649185 5.320037 5.424933 4.431743 2.190402 8 N 2.553791 5.242019 7.434832 2.780604 4.359851 9 N 9.350755 12.650786 13.168951 9.009425 10.095264 10 C 7.239766 5.846991 6.033092 4.034643 2.081782 11 C 6.608374 4.013577 5.061444 3.746304 1.345860 12 C 4.091783 3.024429 5.797191 2.419667 1.445401 13 C 4.033895 2.886153 4.877742 1.402122 2.487120 14 C 2.847315 2.997615 5.891643 2.439631 3.844845 15 C 3.720375 3.815136 5.636174 2.944710 5.042362 16 C 1.735117 4.209541 7.182099 2.950093 4.268561 17 C 1.718878 6.304910 9.546343 4.999044 5.921728 18 C 2.540448 6.319911 8.804310 4.095519 5.323786 19 C 8.194163 11.537916 12.271645 7.979222 9.101562 20 C 3.987053 7.603538 9.503054 4.766110 6.015189 21 C 4.706207 8.672688 10.838126 6.074581 6.981151 22 C 6.080259 9.898017 11.634347 6.957550 7.881531 23 C 6.762722 10.174951 11.228918 6.763085 7.935208 24 C 6.292410 9.285149 9.945487 5.617192 7.098066 25 C 4.975429 7.970384 9.011693 4.487510 6.090093 26 C 5.259654 2.375616 3.621336 2.354912 2.986445 27 C 6.427763 3.624194 2.346234 2.640918 3.600638 28 C 7.597044 4.077290 1.342263 4.025414 4.604510 29 C 7.835342 3.615372 2.349358 4.938395 5.082564 30 C 6.912114 2.342801 3.606434 4.791333 4.665587 31 C 5.588161 1.356026 4.063822 3.681327 3.656151 32 H 8.031839 6.921979 6.678373 4.766106 3.123132 33 H 6.782296 3.395214 4.818257 4.214604 2.134648 34 H 4.155582 4.786572 5.732837 0.972481 3.190457 35 H 2.843416 2.271467 6.225967 3.355772 4.121955 36 H 2.455862 7.214279 10.624905 6.061843 6.846707 37 H 4.433985 8.670286 11.353895 6.571992 7.222992 38 H 6.780587 10.751085 12.671893 7.974080 8.718162 39 H 7.115265 9.735170 9.797344 5.807135 7.433937 40 H 4.912885 7.366721 8.021900 3.650971 5.615864 41 H 6.573620 4.512091 2.588928 2.240881 3.710280 42 H 8.869805 4.502199 2.592353 5.981274 6.044431 43 H 7.347688 2.554065 4.505233 5.760737 5.401291 44 H 4.135072 2.330428 6.127811 3.358908 2.077029 45 H 3.528580 3.861674 6.737918 2.719155 2.041215 46 H 4.214371 4.655928 5.523079 2.601613 5.155403 47 H 3.473377 4.392230 6.613746 3.931063 5.953212 48 H 4.613665 3.484739 4.916312 3.335426 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441854 6.403656 0.000000 9 N 9.104487 11.182812 7.626751 0.000000 10 C 1.319753 1.359458 5.723224 9.871058 0.000000 11 C 2.204434 1.319379 5.634051 11.260292 2.086134 12 C 2.432264 3.600478 3.344652 9.971306 3.469394 13 C 3.305756 4.368197 2.961315 9.982309 4.271643 14 C 4.623508 5.865009 2.476135 10.041740 5.719102 15 C 5.743367 6.869823 3.183144 10.375435 6.752333 16 C 4.730901 6.420697 1.301997 8.886629 5.989509 17 C 6.040631 8.046853 2.304972 7.760694 7.359102 18 C 5.239342 7.352357 1.379460 6.863597 6.542300 19 C 8.177765 10.315010 6.484463 1.159420 9.030453 20 C 5.602583 7.831842 2.463179 5.388915 6.823735 21 C 6.480113 8.736944 3.725850 4.831306 7.663560 22 C 7.191437 9.445623 4.870808 3.508374 8.264774 23 C 7.127154 9.330689 5.081005 2.595464 8.101535 24 C 6.334587 8.483951 4.247693 3.511229 7.305377 25 C 5.522162 7.695623 2.868428 4.834146 6.626447 26 C 4.020068 4.286168 4.427753 11.329731 4.613328 27 C 4.367151 4.326208 5.198899 11.513032 4.689754 28 C 5.435717 4.868514 6.550221 12.830376 5.513565 29 C 6.128890 5.347152 7.216629 13.909482 6.199142 30 C 5.887648 5.310889 6.686543 13.767510 6.141293 31 C 4.901465 4.801174 5.354351 12.542144 5.398346 32 H 2.098379 2.150394 6.350474 9.574576 1.080539 33 H 3.232474 2.146914 6.115700 12.202393 3.146021 34 H 3.212635 4.941402 1.960329 8.143960 4.318739 35 H 5.104881 6.114244 3.317385 10.935157 6.144799 36 H 6.909184 8.944480 3.347115 7.715659 8.217001 37 H 6.837687 9.056106 4.064115 5.635125 8.049746 38 H 8.006649 10.246876 5.828345 3.487885 9.050209 39 H 6.605141 8.632544 4.888548 3.493141 7.450392 40 H 5.141878 7.194381 2.523612 5.648772 6.215416 41 H 4.151505 4.379183 4.951118 10.715902 4.479031 42 H 7.066624 6.056303 8.291729 14.913560 7.010232 43 H 6.685214 5.999149 7.442730 14.673228 6.918216 44 H 3.256683 3.977602 4.043262 10.887881 4.123885 45 H 2.505026 4.191719 2.731808 9.124691 3.742355 46 H 5.631638 6.881595 3.003834 9.653065 6.619973 47 H 6.647474 7.870045 3.484811 10.568193 7.721675 48 H 6.080339 6.861185 4.186365 11.334229 6.941878 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336626 1.553672 0.000000 14 C 4.762021 2.550965 1.564250 0.000000 15 C 5.833513 3.921584 2.559085 1.535411 0.000000 16 C 5.437224 2.966188 2.521810 1.506225 2.487759 17 C 7.211982 4.770236 4.811731 3.916947 4.686606 18 C 6.651792 4.352380 4.260637 3.669834 4.361317 19 C 10.305083 8.899059 8.902484 8.914164 9.277642 20 C 7.349468 5.317514 5.267856 4.932937 5.495879 21 C 8.317117 6.335235 6.496795 6.138653 6.788380 22 C 9.185893 7.409320 7.560842 7.335602 7.902878 23 C 9.189335 7.607919 7.598927 7.531712 7.942848 24 C 8.321035 6.784855 6.581394 6.591857 6.877758 25 C 7.358358 5.597823 5.332387 5.232009 5.567035 26 C 3.216634 2.511576 1.526219 2.538023 3.006110 27 C 3.580946 3.564150 2.532108 3.629927 3.685464 28 C 4.220053 4.699077 3.806069 4.780681 4.691492 29 C 4.542609 5.060203 4.349726 5.134363 5.134200 30 C 4.255368 4.381187 3.848758 4.428263 4.667722 31 C 3.599631 3.107412 2.563106 3.124959 3.631341 32 H 3.129124 4.455196 5.201343 6.626717 7.605988 33 H 1.080602 2.859969 3.521813 4.816891 5.830557 34 H 4.312257 2.637337 1.925017 2.510564 3.102126 35 H 4.890809 2.755437 2.167089 1.092521 2.155599 36 H 8.137391 5.728443 5.870733 4.953822 5.686763 37 H 8.555266 6.479496 6.781974 6.302912 7.068887 38 H 10.013925 8.261057 8.516921 8.265695 8.884574 39 H 8.573937 7.250910 6.928436 7.068245 7.214791 40 H 6.824402 5.132141 4.629130 4.609154 4.786292 41 H 3.866250 3.800724 2.722468 3.871714 3.835252 42 H 5.366265 6.104459 5.432530 6.186611 6.103297 43 H 4.921786 5.064277 4.697788 5.102225 5.381308 44 H 2.748696 1.090822 2.189079 2.815719 4.233327 45 H 3.312151 1.090551 2.180855 2.756621 4.192754 46 H 5.999114 4.214096 2.776108 2.167618 1.091814 47 H 6.795988 4.718351 3.511372 2.173253 1.092585 48 H 5.799673 4.243670 2.823012 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614953 5.704188 0.000000 20 C 3.596193 2.537574 1.474789 4.229500 0.000000 21 C 4.717049 3.035905 2.503716 3.720471 1.399704 22 C 5.972916 4.412312 3.775664 2.453974 2.420679 23 C 6.317338 5.203707 4.268156 1.436046 2.793456 24 C 5.537444 4.938052 3.764286 2.455227 2.420246 25 C 4.154597 3.755568 2.486373 3.722111 1.399242 26 C 3.866638 6.242944 5.753669 10.278328 6.758716 27 C 4.884783 7.246047 6.565728 10.526852 7.380037 28 C 6.140777 8.539157 7.919684 11.864971 8.761947 29 C 6.585649 8.989626 8.556584 12.904593 9.549832 30 C 5.872364 8.207770 7.956102 12.711690 9.085129 31 C 4.525014 6.841382 6.597618 11.465420 7.750610 32 H 6.780028 7.966934 7.062536 8.828871 7.132754 33 H 5.700988 7.616120 7.188857 11.217004 8.037696 34 H 2.481468 4.224685 3.204925 7.087585 3.796198 35 H 2.119681 4.264085 4.328119 9.794121 5.699111 36 H 3.490837 1.079674 2.207518 6.609678 2.938114 37 H 4.822425 2.754799 2.728489 4.585925 2.160050 38 H 6.860752 5.079421 4.649799 2.673079 3.404079 39 H 6.179342 5.874716 4.633345 2.675293 3.403526 40 H 3.775072 4.020383 2.684437 4.596280 2.149502 41 H 4.907958 7.152626 6.297681 9.772813 6.925313 42 H 7.651336 10.057707 9.634831 13.924530 10.622262 43 H 6.514104 8.762522 8.651964 13.599460 9.855859 44 H 3.363615 5.099514 4.956004 9.799457 6.064729 45 H 2.570056 3.919332 3.501427 8.039233 4.420373 46 H 2.772234 4.812524 4.207012 8.592400 5.106207 47 H 2.698701 4.503827 4.416063 9.461408 5.608333 48 H 3.440159 5.718007 5.414210 10.252403 6.540139 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787969 2.408520 1.386191 0.000000 26 C 8.012332 9.052151 9.014310 7.922913 6.718104 27 C 8.692153 9.598389 9.362282 8.158987 7.080231 28 C 10.075383 10.982277 10.724393 9.501479 8.446394 29 C 10.825157 11.831705 11.701231 10.534175 9.397782 30 C 10.295020 11.401548 11.433197 10.360102 9.134928 31 C 8.937178 10.067625 10.158343 9.135124 7.878152 32 H 7.880229 8.311894 8.044844 7.305089 6.819208 33 H 9.037161 9.991916 10.049969 9.160473 8.115435 34 H 5.110746 5.994697 5.835175 4.726550 3.549351 35 H 6.792853 8.061732 8.388438 7.536648 6.163742 36 H 2.942327 4.260798 5.270698 5.277387 4.277886 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155060 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256312 9.047672 8.679519 7.423640 6.446580 42 H 11.903511 12.899107 12.741056 11.554592 10.439809 43 H 11.018205 12.176888 12.292357 11.266011 10.008211 44 H 7.000165 8.154202 8.478689 7.726718 6.501408 45 H 5.336892 6.428485 6.730348 6.030483 4.854712 46 H 6.465628 7.451455 7.321056 6.159166 4.928352 47 H 6.815410 7.970563 8.111172 7.135707 5.820636 48 H 7.845775 8.947528 8.940223 7.825713 6.543648 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588990 5.528965 6.322443 7.096275 7.144173 33 H 3.023805 3.480621 3.855710 3.864062 3.446810 34 H 3.197693 3.607134 4.991970 5.875994 5.636104 35 H 2.754825 4.036848 4.995665 5.051044 4.095085 36 H 7.296111 8.320886 9.608743 10.028331 9.201690 37 H 8.305330 9.125422 10.493572 11.128396 10.474063 38 H 10.022508 10.613290 11.997777 12.816807 12.340970 39 H 8.154216 8.206719 9.497209 10.623138 10.590165 40 H 5.914883 6.162749 7.507588 8.508285 8.336426 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742117 3.978628 4.912106 4.969490 4.043575 45 H 3.460851 4.470146 5.690297 6.118079 5.425897 46 H 3.332956 3.680893 4.777367 5.484306 5.256247 47 H 4.013244 4.746113 5.673321 5.998705 5.435544 48 H 2.670724 3.206774 3.962162 4.280344 3.887622 31 32 33 34 35 31 C 0.000000 32 H 6.439394 0.000000 33 H 2.994062 4.160185 0.000000 34 H 4.436750 4.953766 4.880491 0.000000 35 H 2.819293 7.125997 4.743081 3.509943 0.000000 36 H 7.838019 8.775820 8.548844 5.263605 5.209432 37 H 9.094875 8.332810 9.212079 5.639312 6.803578 38 H 10.992857 9.053404 10.825982 7.014382 8.929203 39 H 9.440645 7.360856 9.436422 5.011165 8.075677 40 H 7.137010 6.476208 7.537988 2.776174 5.624046 41 H 3.366583 5.174920 4.046700 3.163917 4.519900 42 H 3.386850 7.860384 4.626225 6.928847 6.059038 43 H 2.134960 7.939594 3.984815 6.557969 4.567216 44 H 2.809858 5.157837 2.720561 3.624605 2.575055 45 H 4.109248 4.588650 3.807005 2.528590 3.066305 46 H 4.263246 7.366497 6.151087 2.671100 3.060888 47 H 4.439926 8.572583 6.761855 3.919022 2.516866 48 H 3.085714 7.837848 5.633255 3.762648 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338252 0.000000 38 H 4.727920 2.459890 0.000000 39 H 6.287900 4.955361 4.299528 0.000000 40 H 4.742987 4.295670 4.955472 2.474565 0.000000 41 H 8.228337 8.801336 10.084848 7.368826 5.484590 42 H 11.092432 12.211537 13.888552 11.603225 9.530762 43 H 9.706882 11.113079 13.084266 11.548850 9.251628 44 H 5.990054 6.999007 8.950080 8.253329 6.082900 45 H 4.825429 5.436210 7.240003 6.608322 4.563891 46 H 5.823887 6.904153 8.479707 6.379573 4.038283 47 H 5.396273 7.008733 8.906544 7.545468 5.146891 48 H 6.716026 8.127198 9.939003 8.087349 5.699872 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460326 5.965946 4.524019 0.000000 45 H 4.538977 7.172950 6.080323 1.773375 0.000000 46 H 3.519505 6.445620 6.091322 4.761696 4.401850 47 H 4.914011 6.919827 6.017103 4.919074 4.847798 48 H 3.562765 5.182930 4.587408 4.429213 4.751766 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5813590015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5389082146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000009 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3247 383. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 3634 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000167 0.000000321 0.000000123 2 9 0.000000270 0.000000967 0.000000718 3 9 -0.000000369 0.000000873 0.000000060 4 8 -0.000000095 0.000000014 0.000000045 5 7 0.000000404 0.000000088 0.000000611 6 7 0.000000269 -0.000000401 0.000000328 7 7 0.000000494 -0.000000301 0.000000640 8 7 0.000000021 -0.000000186 0.000000032 9 7 -0.000000184 -0.000001927 -0.000001303 10 6 0.000000668 -0.000000459 0.000000402 11 6 0.000000775 0.000000038 0.000000714 12 6 0.000000415 -0.000000051 0.000000522 13 6 -0.000000065 0.000000351 0.000000193 14 6 -0.000000084 0.000000583 0.000000218 15 6 -0.000000556 0.000000784 -0.000000266 16 6 -0.000000163 0.000000309 0.000000168 17 6 0.000000223 -0.000000136 -0.000000088 18 6 -0.000000077 -0.000000251 -0.000000346 19 6 0.000000002 -0.000002017 -0.000000791 20 6 -0.000000136 -0.000000591 -0.000000522 21 6 -0.000000049 -0.000000939 -0.000000535 22 6 -0.000000178 -0.000001180 -0.000000596 23 6 -0.000000113 -0.000001413 -0.000000816 24 6 -0.000000284 -0.000001150 -0.000001109 25 6 -0.000000255 -0.000000700 -0.000000751 26 6 -0.000000089 0.000000619 0.000000232 27 6 -0.000000148 0.000000621 0.000000150 28 6 0.000000003 0.000000861 0.000000202 29 6 -0.000000150 0.000001187 0.000000398 30 6 0.000000013 0.000001191 0.000000759 31 6 -0.000000004 0.000001013 0.000000543 32 1 0.000000662 -0.000000746 0.000000419 33 1 0.000000538 0.000000360 0.000000817 34 1 -0.000000196 0.000000060 -0.000000301 35 1 -0.000000060 0.000000781 0.000000272 36 1 -0.000000006 -0.000000232 -0.000000117 37 1 0.000000198 -0.000000887 -0.000000250 38 1 0.000000110 -0.000001494 -0.000000548 39 1 -0.000000316 -0.000001228 -0.000001068 40 1 -0.000000320 -0.000000613 -0.000000588 41 1 -0.000000239 0.000000447 -0.000000090 42 1 -0.000000124 0.000001384 0.000000524 43 1 0.000000093 0.000001432 0.000000826 44 1 0.000000352 0.000000373 0.000000621 45 1 0.000000309 -0.000000113 0.000000309 46 1 -0.000000447 0.000000527 -0.000000347 47 1 -0.000000507 0.000000879 -0.000000249 48 1 -0.000000436 0.000000950 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000293 RMS 0.000000064 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 22 23 24 25 26 27 28 29 30 21 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 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= -4.29D-10 DEPred=-2.37D-10 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00009 0.00156 0.00186 0.00297 0.00446 Eigenvalues --- 0.00713 0.00796 0.00926 0.01244 0.01470 Eigenvalues --- 0.01536 0.01744 0.01849 0.01898 0.01971 Eigenvalues --- 0.02059 0.02078 0.02126 0.02151 0.02158 Eigenvalues --- 0.02176 0.02205 0.02221 0.02236 0.02271 Eigenvalues --- 0.02293 0.02405 0.02456 0.02638 0.02664 Eigenvalues --- 0.02778 0.03086 0.03257 0.03606 0.04338 Eigenvalues --- 0.04470 0.04794 0.05130 0.05309 0.05579 Eigenvalues --- 0.05622 0.05738 0.06032 0.07045 0.07433 Eigenvalues --- 0.07898 0.08249 0.08569 0.08874 0.10620 Eigenvalues --- 0.11966 0.13049 0.13548 0.14476 0.14914 Eigenvalues --- 0.15109 0.15341 0.15614 0.15708 0.15834 Eigenvalues --- 0.15976 0.15992 0.16041 0.16179 0.16912 Eigenvalues --- 0.17683 0.18699 0.19459 0.20069 0.20826 Eigenvalues --- 0.21515 0.21836 0.22013 0.22102 0.22598 Eigenvalues --- 0.22823 0.23287 0.23545 0.23936 0.24592 Eigenvalues --- 0.24930 0.25005 0.25420 0.25666 0.26794 Eigenvalues --- 0.27244 0.28905 0.29757 0.30487 0.30789 Eigenvalues --- 0.31895 0.32645 0.33661 0.34102 0.34472 Eigenvalues --- 0.34603 0.34669 0.34768 0.34994 0.35340 Eigenvalues --- 0.35449 0.35492 0.35549 0.35611 0.35692 Eigenvalues --- 0.35874 0.36175 0.36320 0.36529 0.37617 Eigenvalues --- 0.38267 0.38835 0.40033 0.40816 0.41238 Eigenvalues --- 0.43196 0.43964 0.44566 0.44796 0.45551 Eigenvalues --- 0.45968 0.46640 0.46929 0.47858 0.48291 Eigenvalues --- 0.48404 0.49468 0.50100 0.51094 0.51888 Eigenvalues --- 0.53450 0.54202 0.54866 0.58737 0.59936 Eigenvalues --- 0.63962 0.67222 1.25522 Eigenvalue 1 is 8.62D-05 Eigenvector: D14 D76 D41 D49 D48 1 0.21443 0.20192 -0.20115 0.19079 0.18856 D44 D15 D39 D16 D47 1 -0.18768 0.18143 -0.17894 0.17112 -0.16879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-2.01511445D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.53184 0.03297 0.32013 0.00267 0.11238 Iteration 1 RMS(Cart)= 0.00000946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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0.00000 0.00000 0.01722 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.766000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989279 7.925531 6.668335 2 9 0 -2.028230 10.802309 2.837154 3 9 0 2.391090 9.503494 -0.018399 4 8 0 1.075343 8.397846 4.446928 5 7 0 1.119898 11.156091 5.091830 6 7 0 2.129506 10.893393 5.951704 7 7 0 2.733832 12.507375 4.485934 8 7 0 -0.506219 7.357886 6.483811 9 7 0 3.781046 4.284486 11.992068 10 6 0 3.068744 11.728227 5.548426 11 6 0 1.501783 12.113245 4.226174 12 6 0 -0.106910 10.393132 5.136785 13 6 0 -0.065875 9.168154 4.181986 14 6 0 -1.361324 8.310563 4.364271 15 6 0 -1.360262 7.093007 3.428835 16 6 0 -1.492473 7.854034 5.793640 17 6 0 -2.205983 7.239931 8.036159 18 6 0 -0.887115 7.011710 7.763652 19 6 0 2.993961 4.749304 11.278838 20 6 0 0.112627 6.436731 8.682845 21 6 0 -0.104858 6.412628 10.065340 22 6 0 0.834261 5.857791 10.919754 23 6 0 2.016935 5.323394 10.396756 24 6 0 2.249912 5.351689 9.017939 25 6 0 1.301831 5.905332 8.171684 26 6 0 0.050674 9.656701 2.740778 27 6 0 1.176472 9.341457 1.982416 28 6 0 1.295295 9.822043 0.688305 29 6 0 0.326967 10.619199 0.100289 30 6 0 -0.801761 10.940568 0.845829 31 6 0 -0.918486 10.458271 2.137932 32 1 0 4.028430 11.781713 6.042092 33 1 0 0.857920 12.485116 3.442048 34 1 0 0.938954 7.978505 5.313687 35 1 0 -2.220448 8.942262 4.126647 36 1 0 -2.753900 7.027058 8.941791 37 1 0 -1.006088 6.846785 10.484552 38 1 0 0.661417 5.844370 11.989762 39 1 0 3.168368 4.939412 8.616013 40 1 0 1.476643 5.924660 7.102466 41 1 0 1.956724 8.728773 2.413408 42 1 0 0.456128 10.978336 -0.913416 43 1 0 -1.591115 11.560469 0.437701 44 1 0 -0.943923 11.045951 4.885529 45 1 0 -0.221641 10.056366 6.167671 46 1 0 -0.473690 6.482266 3.610613 47 1 0 -2.250310 6.481984 3.596789 48 1 0 -1.354237 7.413462 2.384611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886453 0.000000 3 F 8.726439 5.419547 0.000000 4 O 4.656059 4.243227 4.784641 0.000000 5 N 5.459599 3.888372 5.519188 2.832983 0.000000 6 N 5.960177 5.195717 6.135338 3.098929 1.351925 7 N 7.649194 5.320052 5.424922 4.431741 2.190402 8 N 2.553792 5.242010 7.434835 2.780602 4.359843 9 N 9.350756 12.650777 13.168953 9.009423 10.095244 10 C 7.239774 5.847004 6.033091 4.034647 2.081782 11 C 6.608383 4.013591 5.061429 3.746300 1.345860 12 C 4.091790 3.024434 5.797187 2.419667 1.445401 13 C 4.033898 2.886152 4.877741 1.402122 2.487120 14 C 2.847314 2.997607 5.891645 2.439631 3.844845 15 C 3.720370 3.815127 5.636179 2.944706 5.042360 16 C 1.735117 4.209533 7.182101 2.950092 4.268560 17 C 1.718878 6.304902 9.546345 4.999045 5.921729 18 C 2.540449 6.319902 8.804313 4.095518 5.323779 19 C 8.194164 11.537908 12.271648 7.979220 9.101544 20 C 3.987053 7.603529 9.503057 4.766109 6.015177 21 C 4.706208 8.672677 10.838127 6.074580 6.981137 22 C 6.080260 9.898007 11.634348 6.957548 7.881514 23 C 6.762722 10.174943 11.228921 6.763084 7.935192 24 C 6.292410 9.285142 9.945492 5.617190 7.098052 25 C 4.975428 7.970376 9.011698 4.487508 6.090079 26 C 5.259655 2.375615 3.621336 2.354911 2.986445 27 C 6.427765 3.624193 2.346234 2.640918 3.600632 28 C 7.597045 4.077289 1.342263 4.025414 4.604506 29 C 7.835341 3.615371 2.349359 4.938395 5.082565 30 C 6.912110 2.342801 3.606434 4.791333 4.665592 31 C 5.588158 1.356026 4.063822 3.681327 3.656156 32 H 8.031846 6.921993 6.678377 4.766112 3.123133 33 H 6.782306 3.395231 4.818234 4.214597 2.134647 34 H 4.155585 4.786571 5.732837 0.972481 3.190457 35 H 2.843418 2.271457 6.225967 3.355772 4.121957 36 H 2.455862 7.214271 10.624907 6.061844 6.846709 37 H 4.433988 8.670274 11.353894 6.571990 7.222977 38 H 6.780589 10.751074 12.671893 7.974078 8.718145 39 H 7.115263 9.735164 9.797351 5.807133 7.433922 40 H 4.912882 7.366714 8.021906 3.650969 5.615852 41 H 6.573625 4.512091 2.588928 2.240881 3.710268 42 H 8.869803 4.502199 2.592353 5.981274 6.044432 43 H 7.347682 2.554065 4.505234 5.760736 5.401299 44 H 4.135081 2.330434 6.127805 3.358908 2.077029 45 H 3.528589 3.861676 6.737915 2.719156 2.041215 46 H 4.214365 4.655921 5.523088 2.601610 5.155401 47 H 3.473370 4.392218 6.613751 3.931060 5.953212 48 H 4.613662 3.484731 4.916316 3.335420 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441845 6.403646 0.000000 9 N 9.104462 11.182782 7.626751 0.000000 10 C 1.319754 1.359458 5.723214 9.871027 0.000000 11 C 2.204434 1.319379 5.634042 11.260267 2.086134 12 C 2.432264 3.600478 3.344644 9.971292 3.469395 13 C 3.305759 4.368196 2.961313 9.982304 4.271646 14 C 4.623510 5.865009 2.476136 10.041741 5.719104 15 C 5.743368 6.869822 3.183148 10.375442 6.752335 16 C 4.730900 6.420696 1.301996 8.886629 5.989507 17 C 6.040629 8.046853 2.304972 7.760695 7.359100 18 C 5.239333 7.352348 1.379460 6.863598 6.542291 19 C 8.177742 10.314983 6.484462 1.159420 9.030425 20 C 5.602568 7.831826 2.463179 5.388916 6.823719 21 C 6.480095 8.736926 3.725849 4.831306 7.663540 22 C 7.191416 9.445601 4.870807 3.508374 8.264750 23 C 7.127135 9.330667 5.081004 2.595465 8.101512 24 C 6.334569 8.483931 4.247693 3.511230 7.305357 25 C 5.522147 7.695606 2.868427 4.834148 6.626429 26 C 4.020073 4.286169 4.427751 11.329728 4.613333 27 C 4.367153 4.326200 5.198900 11.513032 4.689754 28 C 5.435721 4.868509 6.550222 12.830376 5.513567 29 C 6.128898 5.347157 7.216628 13.909481 6.199151 30 C 5.887657 5.310901 6.686539 13.767505 6.141305 31 C 4.901473 4.801184 5.354346 12.542138 5.398357 32 H 2.098379 2.150395 6.350464 9.574540 1.080539 33 H 3.232473 2.146914 6.115691 12.202370 3.146021 34 H 3.212639 4.941399 1.960328 8.143957 4.318741 35 H 5.104884 6.114246 3.317386 10.935157 6.144803 36 H 6.909183 8.944481 3.347115 7.715660 8.217000 37 H 6.837667 9.056087 4.064114 5.635125 8.049725 38 H 8.006625 10.246851 5.828344 3.487883 9.050182 39 H 6.605124 8.632522 4.888548 3.493143 7.450371 40 H 5.141866 7.194365 2.523611 5.648774 6.215401 41 H 4.151502 4.379165 4.951122 10.715903 4.479023 42 H 7.066632 6.056308 8.291727 14.913559 7.010242 43 H 6.685225 5.999165 7.442724 14.673222 6.918232 44 H 3.256680 3.977602 4.043255 10.887867 4.123885 45 H 2.505024 4.191719 2.731798 9.124675 3.742354 46 H 5.631640 6.881592 3.003837 9.653072 6.619974 47 H 6.647476 7.870044 3.484818 10.568205 7.721676 48 H 6.080340 6.861182 4.186367 11.334234 6.941879 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336624 1.553672 0.000000 14 C 4.762020 2.550965 1.564250 0.000000 15 C 5.833510 3.921583 2.559084 1.535410 0.000000 16 C 5.437223 2.966186 2.521810 1.506226 2.487759 17 C 7.211983 4.770236 4.811731 3.916946 4.686605 18 C 6.651784 4.352374 4.260635 3.669834 4.361320 19 C 10.305062 8.899046 8.902480 8.914164 9.277648 20 C 7.349455 5.317504 5.267853 4.932937 5.495882 21 C 8.317102 6.335224 6.496791 6.138652 6.788383 22 C 9.185875 7.409308 7.560838 7.335601 7.902883 23 C 9.189317 7.607907 7.598924 7.531713 7.942853 24 C 8.321018 6.784844 6.581392 6.591858 6.877763 25 C 7.358343 5.597813 5.332384 5.232010 5.567039 26 C 3.216632 2.511575 1.526218 2.538022 3.006109 27 C 3.580934 3.564145 2.532107 3.629929 3.685468 28 C 4.220043 4.699073 3.806069 4.780682 4.691495 29 C 4.542609 5.060202 4.349725 5.134361 5.134199 30 C 4.255375 4.381188 3.848756 4.428258 4.667716 31 C 3.599638 3.107414 2.563104 3.124954 3.631336 32 H 3.129124 4.455196 5.201348 6.626719 7.605990 33 H 1.080602 2.859970 3.521809 4.816890 5.830553 34 H 4.312254 2.637337 1.925017 2.510564 3.102123 35 H 4.890811 2.755439 2.167089 1.092521 2.155598 36 H 8.137393 5.728445 5.870734 4.953821 5.686761 37 H 8.555251 6.479484 6.781969 6.302911 7.068890 38 H 10.013905 8.261044 8.516916 8.265694 8.884579 39 H 8.573918 7.250899 6.928433 7.068245 7.214796 40 H 6.824387 5.132132 4.629127 4.609154 4.786296 41 H 3.866231 3.800718 2.722468 3.871719 3.835260 42 H 5.366265 6.104458 5.432529 6.186609 6.103295 43 H 4.921799 5.064280 4.697786 5.102219 5.381301 44 H 2.748698 1.090822 2.189078 2.815720 4.233327 45 H 3.312152 1.090551 2.180855 2.756621 4.192753 46 H 5.999110 4.214095 2.776108 2.167618 1.091814 47 H 6.795986 4.718351 3.511371 2.173253 1.092585 48 H 5.799669 4.243668 2.823009 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614954 5.704189 0.000000 20 C 3.596193 2.537575 1.474789 4.229501 0.000000 21 C 4.717048 3.035907 2.503716 3.720471 1.399704 22 C 5.972916 4.412314 3.775665 2.453974 2.420679 23 C 6.317338 5.203707 4.268156 1.436046 2.793457 24 C 5.537443 4.938051 3.764285 2.455228 2.420246 25 C 4.154596 3.755567 2.486372 3.722112 1.399242 26 C 3.866637 6.242943 5.753667 10.278325 6.758714 27 C 4.884785 7.246048 6.565729 10.526852 7.380038 28 C 6.140778 8.539157 7.919685 11.864971 8.761947 29 C 6.585647 8.989623 8.556582 12.904592 9.549830 30 C 5.872360 8.207765 7.956097 12.711685 9.085125 31 C 4.525010 6.841378 6.597612 11.465414 7.750605 32 H 6.780026 7.966931 7.062525 8.828839 7.132736 33 H 5.700987 7.616122 7.188850 11.216984 8.037685 34 H 2.481468 4.224687 3.204925 7.087583 3.796198 35 H 2.119682 4.264086 4.328119 9.794121 5.699111 36 H 3.490837 1.079674 2.207518 6.609679 2.938114 37 H 4.822425 2.754803 2.728489 4.585925 2.160050 38 H 6.860752 5.079424 4.649800 2.673078 3.404079 39 H 6.179341 5.874715 4.633345 2.675294 3.403526 40 H 3.775070 4.020380 2.684435 4.596281 2.149501 41 H 4.907963 7.152630 6.297685 9.772814 6.925316 42 H 7.651334 10.057704 9.634829 13.924529 10.622260 43 H 6.514098 8.762515 8.651958 13.599454 9.855853 44 H 3.363615 5.099515 4.955998 9.799444 6.064719 45 H 2.570054 3.919332 3.501419 8.039218 4.420361 46 H 2.772233 4.812521 4.207014 8.592406 5.106211 47 H 2.698702 4.503827 4.416068 9.461419 5.608341 48 H 3.440159 5.718006 5.414212 10.252407 6.540142 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408521 1.386191 0.000000 26 C 8.012328 9.052147 9.014307 7.922911 6.718102 27 C 8.692152 9.598388 9.362282 8.158989 7.080233 28 C 10.075382 10.982276 10.724394 9.501481 8.446397 29 C 10.825154 11.831702 11.701230 10.534175 9.397782 30 C 10.295013 11.401542 11.433193 10.360099 9.134925 31 C 8.937171 10.067618 10.158338 9.135120 7.878148 32 H 7.880207 8.311868 8.044818 7.305066 6.819190 33 H 9.037148 9.991900 10.049952 9.160457 8.115421 34 H 5.110746 5.994696 5.835174 4.726548 3.549348 35 H 6.792852 8.061731 8.388438 7.536648 6.163742 36 H 2.942330 4.260801 5.270698 5.277385 4.277883 37 H 1.084641 2.134103 3.386310 3.871408 3.400321 38 H 2.147904 1.083961 2.155577 3.405552 3.871894 39 H 3.871037 3.405686 2.155060 1.084010 2.148114 40 H 3.393800 3.871539 3.392017 2.143660 1.083586 41 H 8.256314 9.047673 8.679521 7.423644 6.446584 42 H 11.903507 12.899104 12.741055 11.554593 10.439810 43 H 11.018196 12.176880 12.292352 11.266007 10.008207 44 H 7.000154 8.154190 8.478677 7.726708 6.501399 45 H 5.336880 6.428472 6.730335 6.030471 4.854700 46 H 6.465632 7.451460 7.321061 6.159171 4.928356 47 H 6.815418 7.970572 8.111181 7.135716 5.820644 48 H 7.845777 8.947531 8.940227 7.825716 6.543651 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442497 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384112 32 H 5.588997 5.528968 6.322449 7.096287 7.144188 33 H 3.023798 3.480603 3.855692 3.864054 3.446814 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754823 4.036848 4.995663 5.051039 4.095078 36 H 7.296110 8.320887 9.608743 10.028329 9.201685 37 H 8.305325 9.125419 10.493568 11.128390 10.474054 38 H 10.022503 10.613287 11.997774 12.816802 12.340963 39 H 8.154215 8.206721 9.497212 10.623140 10.590164 40 H 5.914883 6.162752 7.507592 8.508286 8.336424 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742115 3.978622 4.912101 4.969487 4.043574 45 H 3.460850 4.470143 5.690295 6.118078 5.425897 46 H 3.332957 3.680900 4.777373 5.484308 5.256245 47 H 4.013242 4.746116 5.673323 5.998701 5.435536 48 H 2.670721 3.206776 3.962163 4.280341 3.887616 31 32 33 34 35 31 C 0.000000 32 H 6.439405 0.000000 33 H 2.994067 4.160185 0.000000 34 H 4.436749 4.953769 4.880486 0.000000 35 H 2.819287 7.126000 4.743083 3.509944 0.000000 36 H 7.838014 8.775818 8.548848 5.263607 5.209433 37 H 9.094866 8.332787 9.212066 5.639311 6.803577 38 H 10.992849 9.053374 10.825965 7.014381 8.929202 39 H 9.440642 7.360832 9.436405 5.011161 8.075677 40 H 7.137007 6.476193 7.537974 2.776170 5.624046 41 H 3.366582 5.174916 4.046675 3.163918 4.519903 42 H 3.386850 7.860398 4.626218 6.928847 6.059034 43 H 2.134960 7.939612 3.984827 6.557968 4.567208 44 H 2.809859 5.157837 2.720564 3.624606 2.575058 45 H 4.109248 4.588648 3.807007 2.528592 3.066307 46 H 4.263243 7.366499 6.151081 2.671096 3.060888 47 H 4.439919 8.572585 6.761852 3.919020 2.516865 48 H 3.085708 7.837850 5.633249 3.762643 2.474316 36 37 38 39 40 36 H 0.000000 37 H 2.338259 0.000000 38 H 4.727924 2.459891 0.000000 39 H 6.287898 4.955360 4.299527 0.000000 40 H 4.742983 4.295669 4.955471 2.474566 0.000000 41 H 8.228341 8.801336 10.084848 7.368830 5.484596 42 H 11.092429 12.211531 13.888547 11.603227 9.530764 43 H 9.706875 11.113069 13.084257 11.548847 9.251625 44 H 5.990057 6.998995 8.950066 8.253319 6.082891 45 H 4.825431 5.436196 7.239988 6.608310 4.563880 46 H 5.823883 6.904156 8.479712 6.379579 4.038287 47 H 5.396272 7.008741 8.906554 7.545477 5.146898 48 H 6.716024 8.127200 9.939006 8.087352 5.699874 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460319 5.965943 4.524020 0.000000 45 H 4.538972 7.172949 6.080324 1.773375 0.000000 46 H 3.519517 6.445622 6.091318 4.761696 4.401848 47 H 4.914020 6.919823 6.017091 4.919074 4.847798 48 H 3.562770 5.182927 4.587400 4.429213 4.751764 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729503 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5818793897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5394285932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000016 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3637 3502. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3664 3477. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000241 0.000000554 0.000000145 2 9 0.000000206 0.000001136 0.000000768 3 9 -0.000000541 0.000000955 0.000000187 4 8 0.000000065 0.000000157 -0.000000084 5 7 0.000000728 -0.000000213 0.000001260 6 7 0.000000550 -0.000000645 0.000000204 7 7 0.000000717 -0.000000061 0.000000731 8 7 -0.000000146 -0.000000003 -0.000000101 9 7 -0.000000124 -0.000002194 -0.000001284 10 6 0.000000163 -0.000000532 0.000000327 11 6 0.000000770 0.000000216 0.000000496 12 6 0.000000186 0.000000354 0.000000500 13 6 0.000000154 -0.000000222 0.000000449 14 6 0.000000078 0.000000552 0.000000336 15 6 -0.000000611 0.000000605 -0.000000228 16 6 -0.000000499 0.000000195 -0.000000137 17 6 0.000000138 -0.000000166 0.000000112 18 6 -0.000000152 -0.000000493 -0.000000357 19 6 -0.000000297 -0.000001592 -0.000001002 20 6 -0.000000135 -0.000000597 -0.000000439 21 6 0.000000025 -0.000000858 -0.000000219 22 6 -0.000000390 -0.000001070 -0.000000588 23 6 0.000000095 -0.000001484 -0.000000882 24 6 -0.000000272 -0.000001008 -0.000001231 25 6 0.000000101 -0.000000934 -0.000000746 26 6 0.000000032 0.000000639 0.000000359 27 6 0.000000084 0.000000544 0.000000127 28 6 0.000000082 0.000000755 -0.000000103 29 6 -0.000000132 0.000001292 0.000000458 30 6 0.000000089 0.000001250 0.000000592 31 6 -0.000000136 0.000001092 0.000000262 32 1 0.000000568 -0.000000770 0.000000366 33 1 0.000000428 0.000000430 0.000000667 34 1 -0.000000320 0.000000249 -0.000000244 35 1 -0.000000077 0.000000714 0.000000443 36 1 -0.000000012 -0.000000243 -0.000000013 37 1 0.000000096 -0.000000983 -0.000000224 38 1 0.000000007 -0.000001528 -0.000000532 39 1 -0.000000322 -0.000001260 -0.000001126 40 1 -0.000000231 -0.000000676 -0.000000549 41 1 -0.000000319 0.000000368 -0.000000077 42 1 -0.000000148 0.000001360 0.000000537 43 1 0.000000099 0.000001462 0.000000834 44 1 0.000000224 0.000000357 0.000000643 45 1 0.000000367 -0.000000073 0.000000242 46 1 -0.000000509 0.000000575 -0.000000370 47 1 -0.000000451 0.000000894 -0.000000289 48 1 -0.000000467 0.000000903 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002194 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000599 RMS 0.000000120 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 22 23 24 25 26 27 28 29 30 21 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= 1.39D-10 DEPred=-4.77D-12 R=-2.92D+01 Trust test=-2.92D+01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00035 0.00294 0.00448 0.00504 0.00721 Eigenvalues --- 0.00897 0.00954 0.00999 0.01262 0.01492 Eigenvalues --- 0.01558 0.01807 0.01877 0.01991 0.02006 Eigenvalues --- 0.02049 0.02090 0.02128 0.02158 0.02161 Eigenvalues --- 0.02192 0.02214 0.02234 0.02259 0.02276 Eigenvalues --- 0.02318 0.02400 0.02485 0.02622 0.02663 Eigenvalues --- 0.02939 0.03071 0.03647 0.03971 0.04455 Eigenvalues --- 0.04547 0.04938 0.05315 0.05562 0.05647 Eigenvalues --- 0.05761 0.06131 0.06239 0.06457 0.07488 Eigenvalues --- 0.08079 0.08454 0.08934 0.09233 0.11385 Eigenvalues --- 0.12391 0.13326 0.13972 0.14610 0.14920 Eigenvalues --- 0.15269 0.15379 0.15632 0.15725 0.15880 Eigenvalues --- 0.15979 0.16000 0.16025 0.16645 0.17113 Eigenvalues --- 0.17563 0.18559 0.19730 0.20080 0.20471 Eigenvalues --- 0.21508 0.21919 0.22197 0.22277 0.22574 Eigenvalues --- 0.22943 0.23478 0.23978 0.24333 0.24934 Eigenvalues --- 0.25043 0.25229 0.25933 0.26370 0.27773 Eigenvalues --- 0.28081 0.29488 0.29951 0.31167 0.31279 Eigenvalues --- 0.32015 0.33482 0.33767 0.34216 0.34451 Eigenvalues --- 0.34568 0.34774 0.34849 0.35328 0.35410 Eigenvalues --- 0.35517 0.35546 0.35607 0.35624 0.35746 Eigenvalues --- 0.35894 0.36107 0.36281 0.36719 0.37464 Eigenvalues --- 0.37869 0.39079 0.40266 0.40559 0.42215 Eigenvalues --- 0.43546 0.43821 0.44227 0.45528 0.45829 Eigenvalues --- 0.46730 0.47211 0.47404 0.47763 0.48436 Eigenvalues --- 0.48735 0.50497 0.51273 0.51447 0.51972 Eigenvalues --- 0.52555 0.54217 0.54414 0.55912 0.59220 Eigenvalues --- 0.64216 0.67635 1.26021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-7.99984164D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.08921 0.43990 0.03295 0.43334 0.00459 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92898 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15626 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 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0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 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 0.000012 0.000004 NO Predicted change in Energy=-1.689267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989273 7.925551 6.668346 2 9 0 -2.028224 10.802313 2.837147 3 9 0 2.391097 9.503477 -0.018394 4 8 0 1.075344 8.397856 4.446941 5 7 0 1.119892 11.156104 5.091829 6 7 0 2.129500 10.893411 5.951702 7 7 0 2.733820 12.507393 4.485928 8 7 0 -0.506221 7.357881 6.483812 9 7 0 3.781051 4.284477 11.992057 10 6 0 3.068734 11.728249 5.548422 11 6 0 1.501771 12.113259 4.226171 12 6 0 -0.106914 10.393141 5.136785 13 6 0 -0.065873 9.168160 4.181991 14 6 0 -1.361322 8.310568 4.364276 15 6 0 -1.360261 7.093011 3.428840 16 6 0 -1.492472 7.854039 5.793645 17 6 0 -2.205980 7.239939 8.036166 18 6 0 -0.887115 7.011706 7.763653 19 6 0 2.993964 4.749295 11.278831 20 6 0 0.112625 6.436720 8.682843 21 6 0 -0.104856 6.412621 10.065339 22 6 0 0.834265 5.857785 10.919751 23 6 0 2.016936 5.323383 10.396751 24 6 0 2.249908 5.351672 9.017933 25 6 0 1.301826 5.905315 8.171679 26 6 0 0.050679 9.656701 2.740780 27 6 0 1.176477 9.341452 1.982421 28 6 0 1.295302 9.822030 0.688307 29 6 0 0.326975 10.619183 0.100285 30 6 0 -0.801754 10.940558 0.845822 31 6 0 -0.918480 10.458269 2.137928 32 1 0 4.028421 11.781740 6.042089 33 1 0 0.857906 12.485126 3.442045 34 1 0 0.938948 7.978518 5.313700 35 1 0 -2.220445 8.942267 4.126651 36 1 0 -2.753897 7.027069 8.941798 37 1 0 -1.006085 6.846779 10.484552 38 1 0 0.661422 5.844367 11.989759 39 1 0 3.168361 4.939390 8.616005 40 1 0 1.476634 5.924638 7.102461 41 1 0 1.956727 8.728769 2.413417 42 1 0 0.456136 10.978314 -0.913422 43 1 0 -1.591107 11.560457 0.437690 44 1 0 -0.943930 11.045956 4.885528 45 1 0 -0.221643 10.056377 6.167672 46 1 0 -0.473693 6.482266 3.610623 47 1 0 -2.250314 6.481993 3.596789 48 1 0 -1.354228 7.413464 2.384615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886456 0.000000 3 F 8.726438 5.419547 0.000000 4 O 4.656053 4.243228 4.784644 0.000000 5 N 5.459589 3.888366 5.519195 2.832984 0.000000 6 N 5.960169 5.195711 6.135340 3.098927 1.351924 7 N 7.649184 5.320041 5.424932 4.431744 2.190402 8 N 2.553791 5.242019 7.434831 2.780601 4.359857 9 N 9.350755 12.650780 13.168936 9.009413 10.095256 10 C 7.239765 5.846995 6.033096 4.034648 2.081782 11 C 6.608373 4.013581 5.061442 3.746305 1.345860 12 C 4.091781 3.024432 5.797192 2.419666 1.445401 13 C 4.033894 2.886153 4.877742 1.402121 2.487120 14 C 2.847315 2.997610 5.891644 2.439630 3.844845 15 C 3.720377 3.815127 5.636174 2.944711 5.042363 16 C 1.735116 4.209539 7.182099 2.950090 4.268562 17 C 1.718878 6.304910 9.546342 4.999040 5.921731 18 C 2.540448 6.319912 8.804309 4.095514 5.323792 19 C 8.194162 11.537912 12.271633 7.979212 9.101557 20 C 3.987053 7.603538 9.503050 4.766105 6.015194 21 C 4.706206 8.672686 10.838120 6.074572 6.981149 22 C 6.080258 9.898014 11.634338 6.957540 7.881526 23 C 6.762722 10.174949 11.228910 6.763078 7.935208 24 C 6.292410 9.285149 9.945482 5.617188 7.098074 25 C 4.975429 7.970386 9.011691 4.487508 6.090104 26 C 5.259654 2.375615 3.621336 2.354913 2.986445 27 C 6.427763 3.624193 2.346234 2.640920 3.600636 28 C 7.597044 4.077290 1.342263 4.025417 4.604511 29 C 7.835341 3.615371 2.349359 4.938397 5.082569 30 C 6.912112 2.342801 3.606434 4.791334 4.665592 31 C 5.588160 1.356026 4.063822 3.681328 3.656154 32 H 8.031837 6.921984 6.678380 4.766113 3.123132 33 H 6.782295 3.395218 4.818251 4.214602 2.134648 34 H 4.155574 4.786569 5.732840 0.972481 3.190458 35 H 2.843417 2.271462 6.225968 3.355771 4.121952 36 H 2.455862 7.214279 10.624905 6.061839 6.846710 37 H 4.433984 8.670284 11.353888 6.571982 7.222986 38 H 6.780586 10.751080 12.671883 7.974067 8.718153 39 H 7.115265 9.735171 9.797340 5.807134 7.433948 40 H 4.912885 7.366726 8.021902 3.650977 5.615884 41 H 6.573622 4.512091 2.588929 2.240884 3.710275 42 H 8.869804 4.502199 2.592353 5.981277 6.044437 43 H 7.347685 2.554065 4.505233 5.760738 5.401298 44 H 4.135068 2.330433 6.127813 3.358908 2.077030 45 H 3.528578 3.861677 6.737917 2.719152 2.041214 46 H 4.214367 4.655925 5.523088 2.601620 5.155410 47 H 3.473382 4.392214 6.613744 3.931067 5.953213 48 H 4.613671 3.484731 4.916306 3.335422 5.240003 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441862 6.403661 0.000000 9 N 9.104478 11.182800 7.626748 0.000000 10 C 1.319754 1.359458 5.723231 9.871047 0.000000 11 C 2.204434 1.319379 5.634056 11.260281 2.086134 12 C 2.432264 3.600478 3.344657 9.971299 3.469394 13 C 3.305758 4.368196 2.961316 9.982301 4.271646 14 C 4.623510 5.865008 2.476135 10.041736 5.719104 15 C 5.743371 6.869823 3.183142 10.375435 6.752338 16 C 4.730904 6.420698 1.301997 8.886627 5.989511 17 C 6.040632 8.046855 2.304972 7.760695 7.359104 18 C 5.239348 7.352362 1.379460 6.863597 6.542306 19 C 8.177760 10.315003 6.484460 1.159420 9.030447 20 C 5.602590 7.831847 2.463178 5.388914 6.823742 21 C 6.480111 8.736941 3.725848 4.831306 7.663557 22 C 7.191431 9.445617 4.870806 3.508374 8.264768 23 C 7.127155 9.330689 5.081003 2.595464 8.101536 24 C 6.334598 8.483960 4.247692 3.511228 7.305389 25 C 5.522178 7.695635 2.868428 4.834146 6.626462 26 C 4.020070 4.286167 4.427753 11.329722 4.613331 27 C 4.367153 4.326205 5.198898 11.513020 4.689755 28 C 5.435721 4.868514 6.550220 12.830363 5.513570 29 C 6.128897 5.347158 7.216628 13.909471 6.199151 30 C 5.887655 5.310897 6.686542 13.767501 6.141301 31 C 4.901470 4.801178 5.354350 12.542136 5.398352 32 H 2.098379 2.150395 6.350482 9.574564 1.080539 33 H 3.232474 2.146914 6.115703 12.202382 3.146021 34 H 3.212641 4.941405 1.960323 8.143952 4.318746 35 H 5.104880 6.114241 3.317386 10.935153 6.144798 36 H 6.909185 8.944482 3.347115 7.715662 8.217002 37 H 6.837680 9.056099 4.064113 5.635125 8.049738 38 H 8.006637 10.246865 5.828342 3.487886 9.050196 39 H 6.605158 8.632557 4.888548 3.493140 7.450410 40 H 5.141905 7.194403 2.523614 5.648771 6.215443 41 H 4.151504 4.379175 4.951117 10.715888 4.479029 42 H 7.066632 6.056312 8.291727 14.913548 7.010243 43 H 6.685222 5.999159 7.442728 14.673220 6.918227 44 H 3.256681 3.977603 4.043265 10.887874 4.123885 45 H 2.505024 4.191719 2.731814 9.124684 3.742354 46 H 5.631649 6.881603 3.003827 9.653060 6.619985 47 H 6.647480 7.870045 3.484816 10.568205 7.721680 48 H 6.080337 6.861178 4.186362 11.334223 6.941876 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336626 1.553672 0.000000 14 C 4.762019 2.550965 1.564250 0.000000 15 C 5.833512 3.921584 2.559086 1.535411 0.000000 16 C 5.437225 2.966189 2.521810 1.506225 2.487759 17 C 7.211985 4.770238 4.811731 3.916947 4.686606 18 C 6.651796 4.352384 4.260638 3.669834 4.361316 19 C 10.305077 8.899054 8.902478 8.914161 9.277642 20 C 7.349472 5.317517 5.267855 4.932936 5.495877 21 C 8.317115 6.335233 6.496791 6.138651 6.788379 22 C 9.185888 7.409316 7.560836 7.335599 7.902878 23 C 9.189334 7.607918 7.598924 7.531710 7.942847 24 C 8.321042 6.784860 6.581395 6.591857 6.877757 25 C 7.358368 5.597831 5.332389 5.232010 5.567033 26 C 3.216633 2.511577 1.526219 2.538023 3.006109 27 C 3.580942 3.564149 2.532108 3.629928 3.685466 28 C 4.220052 4.699078 3.806070 4.780681 4.691491 29 C 4.542614 5.060206 4.349726 5.134361 5.134193 30 C 4.255374 4.381191 3.848758 4.428259 4.667712 31 C 3.599634 3.107415 2.563106 3.124956 3.631334 32 H 3.129124 4.455196 5.201347 6.626720 7.605994 33 H 1.080602 2.859969 3.521811 4.816888 5.830553 34 H 4.312258 2.637334 1.925014 2.510559 3.102126 35 H 4.890806 2.755435 2.167088 1.092520 2.155599 36 H 8.137393 5.728445 5.870733 4.953822 5.686763 37 H 8.555261 6.479491 6.781968 6.302909 7.068886 38 H 10.013915 8.261050 8.516913 8.265691 8.884574 39 H 8.573947 7.250917 6.928438 7.068244 7.214789 40 H 6.824420 5.132156 4.629137 4.609156 4.786289 41 H 3.866243 3.800722 2.722468 3.871717 3.835258 42 H 5.366272 6.104463 5.432530 6.186608 6.103288 43 H 4.921796 5.064282 4.697788 5.102220 5.381296 44 H 2.748698 1.090822 2.189079 2.815717 4.233326 45 H 3.312151 1.090551 2.180854 2.756620 4.192755 46 H 5.999120 4.214101 2.776113 2.167618 1.091814 47 H 6.795985 4.718351 3.511372 2.173253 1.092585 48 H 5.799666 4.243667 2.823008 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736589 6.614953 5.704187 0.000000 20 C 3.596193 2.537574 1.474788 4.229500 0.000000 21 C 4.717047 3.035905 2.503715 3.720471 1.399704 22 C 5.972914 4.412313 3.775664 2.453974 2.420679 23 C 6.317337 5.203707 4.268155 1.436045 2.793456 24 C 5.537444 4.938052 3.764285 2.455226 2.420246 25 C 4.154597 3.755568 2.486373 3.722110 1.399242 26 C 3.866638 6.242945 5.753669 10.278320 6.758715 27 C 4.884784 7.246047 6.565727 10.526842 7.380035 28 C 6.140777 8.539156 7.919683 11.864960 8.761944 29 C 6.585647 8.989624 8.556583 12.904584 9.549830 30 C 5.872362 8.207769 7.956101 12.711683 9.085128 31 C 4.525013 6.841382 6.597618 11.465413 7.750610 32 H 6.780031 7.966935 7.062542 8.828865 7.132761 33 H 5.700988 7.616123 7.188861 11.216998 8.037700 34 H 2.481461 4.224677 3.204919 7.087578 3.796193 35 H 2.119682 4.264086 4.328119 9.794118 5.699111 36 H 3.490837 1.079674 2.207518 6.609681 2.938115 37 H 4.822423 2.754800 2.728489 4.585925 2.160050 38 H 6.860749 5.079421 4.649798 2.673079 3.404079 39 H 6.179342 5.874715 4.633345 2.675293 3.403526 40 H 3.775074 4.020382 2.684437 4.596279 2.149502 41 H 4.907960 7.152626 6.297680 9.772801 6.925310 42 H 7.651334 10.057705 9.634829 13.924521 10.622259 43 H 6.514101 8.762521 8.651963 13.599453 9.855858 44 H 3.363615 5.099515 4.956007 9.799452 6.064731 45 H 2.570057 3.919334 3.501432 8.039228 4.420377 46 H 2.772230 4.812516 4.207004 8.592394 5.106198 47 H 2.698705 4.503833 4.416068 9.461419 5.608340 48 H 3.440160 5.718008 5.414208 10.252397 6.540136 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408520 1.386191 0.000000 26 C 8.012328 9.052146 9.014305 7.922912 6.718105 27 C 8.692147 9.598381 9.362275 8.158984 7.080231 28 C 10.075377 10.982269 10.724386 9.501475 8.446393 29 C 10.825153 11.831699 11.701225 10.534172 9.397781 30 C 10.295016 11.401543 11.433193 10.360100 9.134928 31 C 8.937175 10.067621 10.158340 9.135123 7.878153 32 H 7.880225 8.311887 8.044845 7.305103 6.819226 33 H 9.037159 9.991912 10.049968 9.160478 8.115443 34 H 5.110737 5.994688 5.835170 4.726550 3.549352 35 H 6.792851 8.061730 8.388436 7.536648 6.163743 36 H 2.942330 4.260801 5.270700 5.277387 4.277885 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405552 3.871894 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256305 9.047663 8.679511 7.423636 6.446579 42 H 11.903506 12.899100 12.741050 11.554589 10.439807 43 H 11.018202 12.176884 12.292354 11.266009 10.008211 44 H 7.000162 8.154198 8.478688 7.726722 6.501415 45 H 5.336890 6.428481 6.730347 6.030489 4.854721 46 H 6.465620 7.451448 7.321050 6.159159 4.928344 47 H 6.815419 7.970573 8.111182 7.135714 5.820642 48 H 7.845772 8.947524 8.940219 7.825707 6.543642 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588994 5.528968 6.322450 7.096285 7.144183 33 H 3.023801 3.480614 3.855706 3.864064 3.446815 34 H 3.197692 3.607136 4.991972 5.875995 5.636103 35 H 2.754825 4.036849 4.995665 5.051041 4.095081 36 H 7.296111 8.320886 9.608742 10.028330 9.201689 37 H 8.305325 9.125416 10.493566 11.128391 10.474058 38 H 10.022500 10.613280 11.997768 12.816798 12.340964 39 H 8.154216 8.206716 9.497206 10.623136 10.590164 40 H 5.914889 6.162753 7.507591 8.508287 8.336429 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083172 2.163020 43 H 3.409395 3.869069 3.378801 2.163071 1.083478 44 H 2.742119 3.978629 4.912109 4.969495 4.043581 45 H 3.460851 4.470144 5.690297 6.118081 5.425900 46 H 3.332962 3.680903 4.777374 5.484307 5.256245 47 H 4.013240 4.746113 5.673315 5.998691 5.435527 48 H 2.670717 3.206769 3.962153 4.280332 3.887608 31 32 33 34 35 31 C 0.000000 32 H 6.439400 0.000000 33 H 2.994064 4.160185 0.000000 34 H 4.436748 4.953775 4.880489 0.000000 35 H 2.819290 7.125997 4.743077 3.509938 0.000000 36 H 7.838019 8.775821 8.548847 5.263598 5.209433 37 H 9.094871 8.332801 9.212075 5.639300 6.803576 38 H 10.992851 9.053390 10.825974 7.014370 8.929200 39 H 9.440645 7.360877 9.436429 5.011167 8.075677 40 H 7.137014 6.476237 7.538002 2.776184 5.624049 41 H 3.366582 5.174921 4.046690 3.163921 4.519903 42 H 3.386850 7.860397 4.626229 6.928848 6.059036 43 H 2.134960 7.939606 3.984825 6.557968 4.567211 44 H 2.809863 5.157837 2.720564 3.624602 2.575051 45 H 4.109250 4.588648 3.807006 2.528585 3.066303 46 H 4.263246 7.366510 6.151090 2.671104 3.060888 47 H 4.439913 8.572591 6.761848 3.919025 2.516862 48 H 3.085703 7.837848 5.633245 3.762643 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338256 0.000000 38 H 4.727923 2.459890 0.000000 39 H 6.287900 4.955361 4.299528 0.000000 40 H 4.742985 4.295670 4.955471 2.474564 0.000000 41 H 8.228337 8.801328 10.084837 7.368823 5.484595 42 H 11.092431 12.211531 13.888544 11.603222 9.530763 43 H 9.706881 11.113076 13.084261 11.548848 9.251631 44 H 5.990055 6.999002 8.950072 8.253335 6.082912 45 H 4.825431 5.436205 7.239995 6.608329 4.563907 46 H 5.823879 6.904145 8.479701 6.379567 4.038274 47 H 5.396279 7.008741 8.906555 7.545474 5.146894 48 H 6.716028 8.127197 9.939000 8.087341 5.699865 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460325 5.965952 4.524026 0.000000 45 H 4.538973 7.172953 6.080328 1.773375 0.000000 46 H 3.519520 6.445620 6.091317 4.761698 4.401852 47 H 4.914017 6.919811 6.017080 4.919069 4.847800 48 H 3.562763 5.182916 4.587393 4.429210 4.751764 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327623 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5813676743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5389168917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000010 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1367 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3673 3475. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000000152 0.000000076 2 9 0.000000188 0.000001003 0.000000758 3 9 -0.000000262 0.000000848 0.000000043 4 8 0.000000111 0.000000130 -0.000000293 5 7 0.000000181 0.000000030 0.000000636 6 7 0.000000623 -0.000000334 0.000000643 7 7 0.000000479 0.000000136 0.000001021 8 7 -0.000000144 0.000000073 -0.000000066 9 7 -0.000000474 -0.000001911 -0.000001466 10 6 0.000000597 -0.000000818 0.000000096 11 6 0.000000921 -0.000000072 0.000000484 12 6 0.000000274 -0.000000106 0.000000388 13 6 -0.000000194 0.000000655 0.000000055 14 6 -0.000000167 0.000000498 -0.000000077 15 6 -0.000000470 0.000000887 0.000000011 16 6 -0.000000168 0.000000149 -0.000000010 17 6 -0.000000165 -0.000000107 -0.000000067 18 6 0.000000014 -0.000000148 -0.000000279 19 6 0.000000621 -0.000002283 -0.000000279 20 6 0.000000021 -0.000000755 -0.000000355 21 6 0.000000019 -0.000000894 -0.000000496 22 6 -0.000000320 -0.000001244 -0.000000515 23 6 -0.000000428 -0.000001168 -0.000001092 24 6 -0.000000220 -0.000001109 -0.000001243 25 6 -0.000000397 -0.000000723 -0.000000754 26 6 -0.000000112 0.000000583 0.000000472 27 6 -0.000000116 0.000000573 0.000000019 28 6 -0.000000427 0.000001032 0.000000245 29 6 0.000000060 0.000001102 0.000000459 30 6 0.000000190 0.000001231 0.000000545 31 6 -0.000000004 0.000000935 0.000000604 32 1 0.000000523 -0.000000782 0.000000283 33 1 0.000000524 0.000000381 0.000000785 34 1 0.000000103 -0.000000326 -0.000000082 35 1 -0.000000162 0.000000742 0.000000315 36 1 0.000000113 -0.000000218 -0.000000094 37 1 0.000000168 -0.000000850 -0.000000239 38 1 0.000000146 -0.000001539 -0.000000532 39 1 -0.000000234 -0.000001225 -0.000001015 40 1 -0.000000270 -0.000000512 -0.000000698 41 1 -0.000000184 0.000000354 -0.000000043 42 1 -0.000000145 0.000001405 0.000000636 43 1 0.000000095 0.000001483 0.000000846 44 1 0.000000357 0.000000443 0.000000582 45 1 0.000000277 -0.000000078 0.000000422 46 1 -0.000000488 0.000000586 -0.000000419 47 1 -0.000000497 0.000000831 -0.000000214 48 1 -0.000000474 0.000000961 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002283 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000830 RMS 0.000000118 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 22 23 24 25 26 27 28 29 30 21 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= -9.41D-11 DEPred=-1.69D-11 R= 5.57D+00 Trust test= 5.57D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00127 0.00166 0.00299 0.00434 Eigenvalues --- 0.00580 0.00755 0.01015 0.01363 0.01504 Eigenvalues --- 0.01544 0.01775 0.01827 0.01887 0.01980 Eigenvalues --- 0.02018 0.02071 0.02116 0.02152 0.02159 Eigenvalues --- 0.02175 0.02186 0.02199 0.02233 0.02252 Eigenvalues --- 0.02266 0.02366 0.02397 0.02719 0.02772 Eigenvalues --- 0.02956 0.03170 0.03482 0.03979 0.04356 Eigenvalues --- 0.04565 0.04843 0.05031 0.05558 0.05587 Eigenvalues --- 0.05940 0.06143 0.06572 0.07004 0.07590 Eigenvalues --- 0.07759 0.08367 0.08586 0.09493 0.10869 Eigenvalues --- 0.11995 0.12868 0.13445 0.13718 0.14536 Eigenvalues --- 0.14743 0.15375 0.15665 0.15771 0.15914 Eigenvalues --- 0.15941 0.15980 0.16031 0.16096 0.16351 Eigenvalues --- 0.18029 0.18455 0.19205 0.20195 0.20672 Eigenvalues --- 0.20917 0.21901 0.21980 0.22047 0.22653 Eigenvalues --- 0.22813 0.23076 0.23853 0.24026 0.24699 Eigenvalues --- 0.24900 0.25070 0.25756 0.25963 0.26924 Eigenvalues --- 0.28105 0.29039 0.29576 0.30925 0.31333 Eigenvalues --- 0.31571 0.33005 0.33647 0.34066 0.34491 Eigenvalues --- 0.34569 0.34747 0.34947 0.35142 0.35327 Eigenvalues --- 0.35420 0.35536 0.35581 0.35612 0.35681 Eigenvalues --- 0.35812 0.36133 0.36318 0.36448 0.36857 Eigenvalues --- 0.38565 0.39091 0.39644 0.41005 0.41638 Eigenvalues --- 0.42844 0.43374 0.44473 0.45090 0.45773 Eigenvalues --- 0.46052 0.46482 0.47217 0.47776 0.47965 Eigenvalues --- 0.48453 0.49687 0.50620 0.51053 0.51668 Eigenvalues --- 0.52680 0.53887 0.54759 0.56840 0.59883 Eigenvalues --- 0.63776 0.68450 1.25479 Eigenvalue 1 is 2.32D-08 Eigenvector: D7 D5 D6 D73 D50 1 -0.29589 -0.28987 -0.27187 0.25905 0.18273 D48 D51 D49 D74 D52 1 0.17703 0.16766 0.16196 0.16049 0.15938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 94 93 92 91 90 RFO step: Lambda=-9.01829824D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.13388 0.13405 0.46040 0.03198 0.23969 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 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 0.000010 0.000004 NO Predicted change in Energy=-1.807644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989276 7.925538 6.668338 2 9 0 -2.028218 10.802327 2.837158 3 9 0 2.391082 9.503469 -0.018404 4 8 0 1.075346 8.397854 4.446934 5 7 0 1.119891 11.156099 5.091834 6 7 0 2.129498 10.893398 5.951707 7 7 0 2.733827 12.507381 4.485937 8 7 0 -0.506220 7.357883 6.483809 9 7 0 3.781047 4.284486 11.992068 10 6 0 3.068737 11.728232 5.548429 11 6 0 1.501778 12.113251 4.226176 12 6 0 -0.106915 10.393136 5.136786 13 6 0 -0.065874 9.168158 4.181988 14 6 0 -1.361322 8.310565 4.364271 15 6 0 -1.360259 7.093008 3.428835 16 6 0 -1.492473 7.854034 5.793640 17 6 0 -2.205981 7.239932 8.036160 18 6 0 -0.887114 7.011707 7.763649 19 6 0 2.993963 4.749305 11.278838 20 6 0 0.112628 6.436726 8.682842 21 6 0 -0.104856 6.412628 10.065337 22 6 0 0.834263 5.857793 10.919752 23 6 0 2.016937 5.323392 10.396754 24 6 0 2.249912 5.351682 9.017936 25 6 0 1.301831 5.905323 8.171680 26 6 0 0.050676 9.656702 2.740779 27 6 0 1.176469 9.341447 1.982415 28 6 0 1.295292 9.822028 0.688302 29 6 0 0.326969 10.619190 0.100286 30 6 0 -0.801754 10.940571 0.845829 31 6 0 -0.918480 10.458278 2.137933 32 1 0 4.028423 11.781717 6.042096 33 1 0 0.857916 12.485124 3.442051 34 1 0 0.938955 7.978518 5.313694 35 1 0 -2.220446 8.942263 4.126647 36 1 0 -2.753898 7.027058 8.941792 37 1 0 -1.006086 6.846785 10.484549 38 1 0 0.661420 5.844375 11.989760 39 1 0 3.168367 4.939402 8.616011 40 1 0 1.476642 5.924646 7.102463 41 1 0 1.956717 8.728759 2.413406 42 1 0 0.456129 10.978324 -0.913420 43 1 0 -1.591104 11.560479 0.437702 44 1 0 -0.943931 11.045951 4.885528 45 1 0 -0.221646 10.056368 6.167671 46 1 0 -0.473684 6.482271 3.610614 47 1 0 -2.250305 6.481983 3.596789 48 1 0 -1.354232 7.413461 2.384610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886460 0.000000 3 F 8.726434 5.419547 0.000000 4 O 4.656058 4.243227 4.784641 0.000000 5 N 5.459592 3.888356 5.519207 2.832983 0.000000 6 N 5.960168 5.195702 6.135354 3.098922 1.351925 7 N 7.649187 5.320033 5.424947 4.431736 2.190402 8 N 2.553791 5.242017 7.434829 2.780603 4.359848 9 N 9.350756 12.650778 13.168949 9.009421 10.095249 10 C 7.239765 5.846985 6.033110 4.034639 2.081782 11 C 6.608378 4.013573 5.061451 3.746298 1.345860 12 C 4.091784 3.024422 5.797196 2.419666 1.445402 13 C 4.033897 2.886152 4.877741 1.402122 2.487120 14 C 2.847315 2.997616 5.891639 2.439632 3.844844 15 C 3.720374 3.815141 5.636164 2.944710 5.042362 16 C 1.735116 4.209542 7.182096 2.950094 4.268560 17 C 1.718878 6.304910 9.546340 4.999044 5.921727 18 C 2.540449 6.319908 8.804306 4.095517 5.323782 19 C 8.194164 11.537910 12.271644 7.979219 9.101548 20 C 3.987053 7.603533 9.503050 4.766106 6.015181 21 C 4.706206 8.672679 10.838120 6.074575 6.981136 22 C 6.080258 9.898007 11.634342 6.957543 7.881514 23 C 6.762722 10.174945 11.228916 6.763082 7.935196 24 C 6.292411 9.285147 9.945487 5.617191 7.098062 25 C 4.975430 7.970383 9.011693 4.487510 6.090090 26 C 5.259654 2.375615 3.621336 2.354912 2.986448 27 C 6.427761 3.624193 2.346234 2.640918 3.600646 28 C 7.597041 4.077290 1.342263 4.025414 4.604520 29 C 7.835340 3.615372 2.349359 4.938395 5.082573 30 C 6.912112 2.342801 3.606434 4.791333 4.665590 31 C 5.588161 1.356025 4.063822 3.681328 3.656151 32 H 8.031836 6.921975 6.678395 4.766102 3.123132 33 H 6.782304 3.395213 4.818258 4.214599 2.134649 34 H 4.155583 4.786570 5.732837 0.972481 3.190452 35 H 2.843418 2.271469 6.225961 3.355773 4.121954 36 H 2.455862 7.214279 10.624902 6.061843 6.846707 37 H 4.433984 8.670274 11.353887 6.571984 7.222973 38 H 6.780586 10.751073 12.671887 7.974072 8.718141 39 H 7.115265 9.735170 9.797347 5.807137 7.433936 40 H 4.912886 7.366725 8.021903 3.650977 5.615870 41 H 6.573618 4.512090 2.588929 2.240880 3.710287 42 H 8.869802 4.502199 2.592353 5.981275 6.044441 43 H 7.347687 2.554066 4.505233 5.760737 5.401292 44 H 4.135073 2.330419 6.127815 3.358908 2.077030 45 H 3.528580 3.861667 6.737921 2.719153 2.041214 46 H 4.214369 4.655932 5.523070 2.601612 5.155401 47 H 3.473377 4.392236 6.613734 3.931064 5.953212 48 H 4.613667 3.484748 4.916298 3.335425 5.240008 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441848 6.403649 0.000000 9 N 9.104466 11.182784 7.626752 0.000000 10 C 1.319754 1.359458 5.723216 9.871029 0.000000 11 C 2.204434 1.319379 5.634047 11.260271 2.086133 12 C 2.432263 3.600479 3.344649 9.971296 3.469394 13 C 3.305756 4.368194 2.961314 9.982305 4.271642 14 C 4.623506 5.865007 2.476135 10.041741 5.719099 15 C 5.743365 6.869820 3.183144 10.375441 6.752331 16 C 4.730898 6.420695 1.301996 8.886630 5.989505 17 C 6.040624 8.046851 2.304972 7.760694 7.359096 18 C 5.239333 7.352349 1.379460 6.863598 6.542290 19 C 8.177745 10.314985 6.484464 1.159420 9.030427 20 C 5.602570 7.831829 2.463179 5.388916 6.823720 21 C 6.480092 8.736923 3.725848 4.831307 7.663536 22 C 7.191413 9.445598 4.870806 3.508375 8.264746 23 C 7.127137 9.330668 5.081005 2.595465 8.101512 24 C 6.334578 8.483938 4.247694 3.511231 7.305363 25 C 5.522156 7.695614 2.868429 4.834148 6.626437 26 C 4.020072 4.286169 4.427751 11.329727 4.613331 27 C 4.367162 4.326213 5.198896 11.513029 4.689763 28 C 5.435731 4.868525 6.550218 12.830373 5.513579 29 C 6.128901 5.347164 7.216626 13.909479 6.199155 30 C 5.887653 5.310896 6.686540 13.767505 6.141299 31 C 4.901467 4.801176 5.354349 12.542139 5.398348 32 H 2.098379 2.150394 6.350465 9.574541 1.080539 33 H 3.232474 2.146914 6.115698 12.202375 3.146021 34 H 3.212628 4.941391 1.960328 8.143957 4.318729 35 H 5.104879 6.114243 3.317386 10.935157 6.144798 36 H 6.909178 8.944479 3.347115 7.715659 8.216996 37 H 6.837662 9.056083 4.064112 5.635125 8.049719 38 H 8.006620 10.246847 5.828343 3.487884 9.050176 39 H 6.605137 8.632534 4.888550 3.493144 7.450382 40 H 5.141883 7.194381 2.523616 5.648774 6.215416 41 H 4.151516 4.379185 4.951115 10.715899 4.479039 42 H 7.066637 6.056318 8.291726 14.913557 7.010248 43 H 6.685217 5.999155 7.442728 14.673222 6.918221 44 H 3.256682 3.977606 4.043259 10.887871 4.123887 45 H 2.505023 4.191719 2.731803 9.124680 3.742353 46 H 5.631636 6.881589 3.003832 9.653070 6.619968 47 H 6.647473 7.870043 3.484813 10.568203 7.721673 48 H 6.080339 6.861182 4.186364 11.334233 6.941876 11 12 13 14 15 11 C 0.000000 12 C 2.525054 0.000000 13 C 3.336624 1.553672 0.000000 14 C 4.762020 2.550964 1.564250 0.000000 15 C 5.833510 3.921582 2.559085 1.535411 0.000000 16 C 5.437224 2.966187 2.521811 1.506226 2.487759 17 C 7.211982 4.770236 4.811732 3.916947 4.686606 18 C 6.651787 4.352377 4.260636 3.669833 4.361317 19 C 10.305065 8.899050 8.902480 8.914164 9.277647 20 C 7.349458 5.317508 5.267853 4.932936 5.495879 21 C 8.317101 6.335224 6.496789 6.138650 6.788380 22 C 9.185874 7.409308 7.560835 7.335599 7.902880 23 C 9.189320 7.607911 7.598924 7.531712 7.942851 24 C 8.321026 6.784852 6.581394 6.591858 6.877761 25 C 7.358352 5.597822 5.332387 5.232011 5.567036 26 C 3.216633 2.511577 1.526218 2.538022 3.006108 27 C 3.580948 3.564152 2.532107 3.629923 3.685457 28 C 4.220058 4.699080 3.806069 4.780677 4.691484 29 C 4.542616 5.060206 4.349725 5.134360 5.134193 30 C 4.255371 4.381187 3.848756 4.428260 4.667718 31 C 3.599631 3.107410 2.563105 3.124958 3.631341 32 H 3.129123 4.455195 5.201342 6.626714 7.605985 33 H 1.080602 2.859972 3.521812 4.816893 5.830556 34 H 4.312248 2.637333 1.925016 2.510565 3.102129 35 H 4.890809 2.755436 2.167088 1.092521 2.155599 36 H 8.137393 5.728444 5.870734 4.953822 5.686763 37 H 8.555248 6.479482 6.781965 6.302907 7.068887 38 H 10.013902 8.261042 8.516912 8.265691 8.884576 39 H 8.573930 7.250910 6.928438 7.068247 7.214794 40 H 6.824404 5.132148 4.629136 4.609158 4.786294 41 H 3.866250 3.800726 2.722466 3.871711 3.835245 42 H 5.366274 6.104462 5.432529 6.186606 6.103288 43 H 4.921789 5.064276 4.697787 5.102224 5.381307 44 H 2.748702 1.090823 2.189078 2.815717 4.233325 45 H 3.312153 1.090550 2.180853 2.756617 4.192751 46 H 5.999108 4.214094 2.776106 2.167617 1.091814 47 H 6.795986 4.718350 3.511372 2.173254 1.092585 48 H 5.799671 4.243670 2.823011 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736592 6.614953 5.704189 0.000000 20 C 3.596192 2.537574 1.474789 4.229501 0.000000 21 C 4.717047 3.035905 2.503715 3.720472 1.399704 22 C 5.972914 4.412312 3.775664 2.453975 2.420679 23 C 6.317338 5.203707 4.268156 1.436047 2.793456 24 C 5.537445 4.938052 3.764286 2.455229 2.420246 25 C 4.154598 3.755568 2.486373 3.722113 1.399242 26 C 3.866637 6.242944 5.753667 10.278324 6.758713 27 C 4.884781 7.246045 6.565725 10.526849 7.380033 28 C 6.140775 8.539154 7.919681 11.864968 8.761943 29 C 6.585646 8.989623 8.556581 12.904590 9.549828 30 C 5.872362 8.207768 7.956099 12.711685 9.085125 31 C 4.525014 6.841381 6.597615 11.465415 7.750606 32 H 6.780023 7.966925 7.062524 8.828839 7.132736 33 H 5.700991 7.616125 7.188856 11.216989 8.037691 34 H 2.481469 4.224684 3.204923 7.087582 3.796195 35 H 2.119683 4.264087 4.328119 9.794121 5.699111 36 H 3.490837 1.079675 2.207519 6.609679 2.938115 37 H 4.822422 2.754799 2.728488 4.585926 2.160050 38 H 6.860750 5.079421 4.649799 2.673078 3.404080 39 H 6.179344 5.874715 4.633346 2.675295 3.403526 40 H 3.775076 4.020383 2.684438 4.596282 2.149502 41 H 4.907956 7.152623 6.297677 9.772810 6.925309 42 H 7.651333 10.057704 9.634827 13.924527 10.622258 43 H 6.514102 8.762521 8.651961 13.599455 9.855855 44 H 3.363614 5.099514 4.956001 9.799448 6.064723 45 H 2.570053 3.919330 3.501422 8.039223 4.420366 46 H 2.772232 4.812521 4.207010 8.592405 5.106205 47 H 2.698702 4.503828 4.416064 9.461417 5.608337 48 H 3.440160 5.718007 5.414210 10.252406 6.540139 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012326 9.052144 9.014306 7.922912 6.718104 27 C 8.692147 9.598383 9.362279 8.158987 7.080231 28 C 10.075377 10.982271 10.724390 9.501479 8.446394 29 C 10.825150 11.831699 11.701227 10.534175 9.397782 30 C 10.295012 11.401540 11.433193 10.360101 9.134927 31 C 8.937170 10.067617 10.158339 9.135123 7.878152 32 H 7.880202 8.311862 8.044817 7.305072 6.819196 33 H 9.037149 9.991901 10.049957 9.160467 8.115432 34 H 5.110740 5.994691 5.835172 4.726551 3.549352 35 H 6.792851 8.061730 8.388438 7.536650 6.163744 36 H 2.942329 4.260799 5.270698 5.277385 4.277884 37 H 1.084641 2.134102 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256306 9.047666 8.679515 7.423640 6.446579 42 H 11.903504 12.899100 12.741052 11.554592 10.439809 43 H 11.018197 12.176880 12.292352 11.266010 10.008210 44 H 7.000154 8.154190 8.478681 7.726715 6.501407 45 H 5.336880 6.428472 6.730339 6.030479 4.854710 46 H 6.465627 7.451456 7.321058 6.159167 4.928351 47 H 6.815415 7.970569 8.111178 7.135711 5.820639 48 H 7.845774 8.947528 8.940225 7.825714 6.543648 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442497 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384111 32 H 5.588994 5.528975 6.322460 7.096290 7.144181 33 H 3.023804 3.480620 3.855711 3.864066 3.446812 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754823 4.036844 4.995660 5.051038 4.095081 36 H 7.296110 8.320884 9.608741 10.028329 9.201688 37 H 8.305321 9.125414 10.493563 11.128387 10.474052 38 H 10.022500 10.613282 11.997770 12.816798 12.340960 39 H 8.154218 8.206721 9.497211 10.623140 10.590167 40 H 5.914889 6.162753 7.507592 8.508288 8.336430 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742117 3.978630 4.912109 4.969492 4.043574 45 H 3.460850 4.470146 5.690299 6.118080 5.425896 46 H 3.332954 3.680887 4.777360 5.484300 5.256245 47 H 4.013242 4.746106 5.673311 5.998696 5.435540 48 H 2.670722 3.206764 3.962150 4.280335 3.887619 31 32 33 34 35 31 C 0.000000 32 H 6.439396 0.000000 33 H 2.994063 4.160184 0.000000 34 H 4.436749 4.953756 4.880484 0.000000 35 H 2.819291 7.125995 4.743084 3.509944 0.000000 36 H 7.838018 8.775813 8.548850 5.263605 5.209434 37 H 9.094864 8.332780 9.212066 5.639303 6.803574 38 H 10.992847 9.053366 10.825964 7.014374 8.929200 39 H 9.440647 7.360843 9.436418 5.011167 8.075679 40 H 7.137015 6.476206 7.537991 2.776182 5.624051 41 H 3.366582 5.174930 4.046696 3.163917 4.519896 42 H 3.386850 7.860403 4.626230 6.928847 6.059032 43 H 2.134960 7.939600 3.984818 6.557968 4.567213 44 H 2.809856 5.157839 2.720569 3.624602 2.575053 45 H 4.109245 4.588647 3.807009 2.528584 3.066302 46 H 4.263246 7.366492 6.151083 2.671102 3.060887 47 H 4.439926 8.572580 6.761855 3.919026 2.516867 48 H 3.085715 7.837846 5.633253 3.762650 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338256 0.000000 38 H 4.727922 2.459891 0.000000 39 H 6.287898 4.955361 4.299528 0.000000 40 H 4.742985 4.295670 4.955472 2.474564 0.000000 41 H 8.228335 8.801328 10.084841 7.368828 5.484594 42 H 11.092429 12.211527 13.888543 11.603227 9.530765 43 H 9.706881 11.113068 13.084256 11.548851 9.251633 44 H 5.990055 6.998993 8.950065 8.253329 6.082906 45 H 4.825429 5.436194 7.239987 6.608321 4.563896 46 H 5.823884 6.904151 8.479709 6.379575 4.038282 47 H 5.396274 7.008738 8.906551 7.545472 5.146893 48 H 6.716026 8.127197 9.939004 8.087350 5.699873 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460328 5.965949 4.524017 0.000000 45 H 4.538977 7.172952 6.080321 1.773375 0.000000 46 H 3.519498 6.445614 6.091321 4.761693 4.401845 47 H 4.914003 6.919816 6.017100 4.919072 4.847795 48 H 3.562755 5.182920 4.587408 4.429212 4.751763 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729503 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5817599870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5393091965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000001 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3644 3433. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3671 3473. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000025 0.000000319 0.000000262 2 9 -0.000000108 0.000001009 0.000000726 3 9 -0.000000301 0.000000886 0.000000087 4 8 -0.000000392 0.000000319 -0.000000180 5 7 0.000000500 -0.000000568 0.000000455 6 7 0.000000656 -0.000000170 0.000000258 7 7 0.000000685 -0.000000492 0.000000630 8 7 0.000000151 -0.000000091 -0.000000124 9 7 0.000000094 -0.000002127 -0.000001050 10 6 0.000000697 -0.000000422 0.000000715 11 6 0.000000207 0.000000515 0.000000749 12 6 0.000000183 0.000000478 0.000000267 13 6 0.000000064 0.000000176 0.000000373 14 6 -0.000000196 0.000000504 -0.000000092 15 6 -0.000000282 0.000000589 -0.000000158 16 6 -0.000000214 0.000000497 -0.000000323 17 6 0.000000101 -0.000000100 -0.000000111 18 6 -0.000000324 -0.000000447 0.000000036 19 6 -0.000000742 -0.000001589 -0.000001652 20 6 -0.000000316 -0.000000680 -0.000000252 21 6 0.000000071 -0.000000887 -0.000000450 22 6 0.000000151 -0.000001379 -0.000000591 23 6 -0.000000065 -0.000001369 -0.000000574 24 6 -0.000000124 -0.000001150 -0.000000795 25 6 -0.000000131 -0.000000901 -0.000000585 26 6 -0.000000067 0.000000627 0.000000325 27 6 -0.000000007 0.000000711 -0.000000079 28 6 -0.000000220 0.000000934 0.000000172 29 6 -0.000000149 0.000001269 0.000000640 30 6 0.000000066 0.000001203 0.000000313 31 6 0.000000266 0.000000911 0.000000546 32 1 0.000000595 -0.000000805 0.000000415 33 1 0.000000492 0.000000219 0.000000826 34 1 -0.000000117 -0.000000201 -0.000000170 35 1 -0.000000012 0.000000690 0.000000406 36 1 0.000000152 -0.000000159 -0.000000161 37 1 0.000000173 -0.000000873 -0.000000291 38 1 0.000000071 -0.000001494 -0.000000711 39 1 -0.000000394 -0.000001227 -0.000001039 40 1 -0.000000323 -0.000000540 -0.000000737 41 1 -0.000000131 0.000000332 -0.000000090 42 1 -0.000000118 0.000001366 0.000000555 43 1 0.000000072 0.000001371 0.000000820 44 1 0.000000593 0.000000272 0.000000748 45 1 0.000000286 -0.000000014 0.000000595 46 1 -0.000000592 0.000000499 -0.000000380 47 1 -0.000000514 0.000000915 -0.000000227 48 1 -0.000000512 0.000001070 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000489 RMS 0.000000106 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 22 23 24 25 26 27 28 29 30 21 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= 8.32D-11 DEPred=-1.81D-11 R=-4.60D+00 Trust test=-4.60D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00208 0.00398 0.00515 0.00622 Eigenvalues --- 0.00801 0.00927 0.00992 0.01395 0.01547 Eigenvalues --- 0.01739 0.01753 0.01869 0.01923 0.02030 Eigenvalues --- 0.02061 0.02122 0.02153 0.02170 0.02176 Eigenvalues --- 0.02200 0.02206 0.02236 0.02263 0.02271 Eigenvalues --- 0.02336 0.02441 0.02521 0.02718 0.02783 Eigenvalues --- 0.02923 0.03322 0.03846 0.04338 0.04630 Eigenvalues --- 0.04988 0.05161 0.05320 0.05585 0.05684 Eigenvalues --- 0.05945 0.06261 0.06763 0.06937 0.07607 Eigenvalues --- 0.08127 0.08507 0.08824 0.09176 0.11158 Eigenvalues --- 0.11925 0.12947 0.13166 0.14416 0.14737 Eigenvalues --- 0.15224 0.15413 0.15685 0.15791 0.15923 Eigenvalues --- 0.15966 0.16023 0.16050 0.17141 0.17235 Eigenvalues --- 0.17941 0.18539 0.19517 0.20090 0.20570 Eigenvalues --- 0.21450 0.21775 0.22029 0.22398 0.22976 Eigenvalues --- 0.23169 0.23579 0.24081 0.24421 0.24636 Eigenvalues --- 0.25089 0.25283 0.26185 0.27043 0.28401 Eigenvalues --- 0.28650 0.29338 0.30172 0.30603 0.31672 Eigenvalues --- 0.31894 0.33742 0.34003 0.34195 0.34478 Eigenvalues --- 0.34643 0.34800 0.34979 0.35247 0.35372 Eigenvalues --- 0.35439 0.35535 0.35553 0.35705 0.35772 Eigenvalues --- 0.35960 0.36107 0.36330 0.37016 0.37801 Eigenvalues --- 0.38816 0.39205 0.39763 0.41339 0.42638 Eigenvalues --- 0.43485 0.43781 0.44126 0.45302 0.45897 Eigenvalues --- 0.46574 0.47270 0.47460 0.47923 0.48637 Eigenvalues --- 0.48933 0.49727 0.50871 0.51696 0.51857 Eigenvalues --- 0.52249 0.53935 0.55372 0.56617 0.60013 Eigenvalues --- 0.64196 0.67579 1.26128 Eigenvalue 1 is 1.19D-07 Eigenvector: D73 D108 D70 D9 D13 1 -0.26172 0.21198 -0.20022 -0.17373 0.17022 D16 D12 D106 D115 D77 1 0.16844 0.16772 0.16730 0.16329 0.14967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 93 92 91 RFO step: Lambda=-6.98627580D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25934 0.29666 0.21515 0.21675 0.01209 Iteration 1 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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0.01722 D89 3.13984 0.00000 0.00000 0.00000 0.00000 3.13985 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00831 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02515 0.00000 0.00000 0.00000 0.00000 0.02515 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00001 -0.00184 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.283003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989276 7.925545 6.668343 2 9 0 -2.028226 10.802313 2.837150 3 9 0 2.391099 9.503488 -0.018391 4 8 0 1.075344 8.397854 4.446936 5 7 0 1.119891 11.156102 5.091830 6 7 0 2.129503 10.893403 5.951697 7 7 0 2.733821 12.507388 4.485926 8 7 0 -0.506222 7.357884 6.483811 9 7 0 3.781045 4.284472 11.992064 10 6 0 3.068739 11.728238 5.548414 11 6 0 1.501771 12.113257 4.226172 12 6 0 -0.106914 10.393138 5.136785 13 6 0 -0.065875 9.168158 4.181990 14 6 0 -1.361324 8.310567 4.364274 15 6 0 -1.360262 7.093009 3.428839 16 6 0 -1.492474 7.854038 5.793643 17 6 0 -2.205981 7.239934 8.036163 18 6 0 -0.887114 7.011706 7.763651 19 6 0 2.993962 4.749295 11.278836 20 6 0 0.112627 6.436723 8.682843 21 6 0 -0.104855 6.412626 10.065338 22 6 0 0.834264 5.857789 10.919753 23 6 0 2.016936 5.323387 10.396754 24 6 0 2.249910 5.351676 9.017936 25 6 0 1.301828 5.905318 8.171681 26 6 0 0.050677 9.656701 2.740780 27 6 0 1.176476 9.341456 1.982422 28 6 0 1.295302 9.822037 0.688310 29 6 0 0.326974 10.619189 0.100288 30 6 0 -0.801755 10.940561 0.845825 31 6 0 -0.918482 10.458270 2.137929 32 1 0 4.028428 11.781724 6.042076 33 1 0 0.857905 12.485129 3.442050 34 1 0 0.938951 7.978514 5.313694 35 1 0 -2.220447 8.942265 4.126650 36 1 0 -2.753896 7.027063 8.941796 37 1 0 -1.006084 6.846785 10.484551 38 1 0 0.661422 5.844372 11.989761 39 1 0 3.168363 4.939394 8.616010 40 1 0 1.476638 5.924641 7.102463 41 1 0 1.956727 8.728774 2.413418 42 1 0 0.456136 10.978321 -0.913419 43 1 0 -1.591109 11.560460 0.437693 44 1 0 -0.943930 11.045953 4.885526 45 1 0 -0.221645 10.056375 6.167673 46 1 0 -0.473688 6.482270 3.610617 47 1 0 -2.250309 6.481985 3.596793 48 1 0 -1.354236 7.413461 2.384613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886456 0.000000 3 F 8.726440 5.419547 0.000000 4 O 4.656057 4.243227 4.784640 0.000000 5 N 5.459593 3.888366 5.519190 2.832985 0.000000 6 N 5.960173 5.195711 6.135328 3.098922 1.351925 7 N 7.649188 5.320041 5.424919 4.431741 2.190402 8 N 2.553792 5.242015 7.434831 2.780602 4.359853 9 N 9.350758 12.650784 13.168944 9.009423 10.095260 10 C 7.239769 5.846994 6.033078 4.034642 2.081782 11 C 6.608376 4.013581 5.061434 3.746304 1.345860 12 C 4.091784 3.024432 5.797188 2.419666 1.445401 13 C 4.033896 2.886153 4.877741 1.402121 2.487122 14 C 2.847315 2.997610 5.891645 2.439631 3.844845 15 C 3.720375 3.815129 5.636178 2.944710 5.042363 16 C 1.735117 4.209538 7.182100 2.950093 4.268562 17 C 1.718879 6.304909 9.546342 4.999042 5.921730 18 C 2.540450 6.319909 8.804307 4.095516 5.323788 19 C 8.194166 11.537914 12.271639 7.979220 9.101559 20 C 3.987054 7.603536 9.503050 4.766107 6.015189 21 C 4.706207 8.672682 10.838118 6.074574 6.981143 22 C 6.080259 9.898011 11.634338 6.957543 7.881522 23 C 6.762724 10.174949 11.228913 6.763082 7.935205 24 C 6.292412 9.285149 9.945485 5.617192 7.098071 25 C 4.975431 7.970385 9.011693 4.487511 6.090100 26 C 5.259655 2.375615 3.621336 2.354911 2.986445 27 C 6.427764 3.624193 2.346234 2.640916 3.600633 28 C 7.597045 4.077290 1.342263 4.025413 4.604508 29 C 7.835342 3.615372 2.349358 4.938394 5.082567 30 C 6.912112 2.342801 3.606434 4.791332 4.665591 31 C 5.588160 1.356026 4.063822 3.681327 3.656154 32 H 8.031843 6.921983 6.678358 4.766104 3.123132 33 H 6.782299 3.395220 4.818248 4.214604 2.134648 34 H 4.155581 4.786570 5.732836 0.972481 3.190459 35 H 2.843418 2.271461 6.225969 3.355772 4.121954 36 H 2.455863 7.214278 10.624904 6.061841 6.846710 37 H 4.433984 8.670278 11.353885 6.571983 7.222979 38 H 6.780587 10.751077 12.671883 7.974071 8.718149 39 H 7.115267 9.735172 9.797345 5.807139 7.433946 40 H 4.912888 7.366726 8.021904 3.650979 5.615879 41 H 6.573622 4.512090 2.588929 2.240879 3.710270 42 H 8.869804 4.502199 2.592352 5.981273 6.044435 43 H 7.347685 2.554065 4.505233 5.760735 5.401297 44 H 4.135073 2.330430 6.127807 3.358907 2.077029 45 H 3.528582 3.861676 6.737915 2.719156 2.041215 46 H 4.214370 4.655922 5.523084 2.601613 5.155404 47 H 3.473379 4.392222 6.613750 3.931064 5.953214 48 H 4.613668 3.484733 4.916317 3.335425 5.240008 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441856 6.403656 0.000000 9 N 9.104482 11.182805 7.626754 0.000000 10 C 1.319754 1.359458 5.723225 9.871051 0.000000 11 C 2.204434 1.319378 5.634052 11.260286 2.086133 12 C 2.432264 3.600478 3.344651 9.971303 3.469395 13 C 3.305756 4.368196 2.961314 9.982307 4.271643 14 C 4.623508 5.865008 2.476134 10.041742 5.719101 15 C 5.743367 6.869822 3.183143 10.375439 6.752333 16 C 4.730903 6.420698 1.301996 8.886632 5.989510 17 C 6.040633 8.046856 2.304970 7.760695 7.359105 18 C 5.239344 7.352358 1.379460 6.863599 6.542302 19 C 8.177760 10.315004 6.484465 1.159420 9.030447 20 C 5.602584 7.831842 2.463180 5.388917 6.823736 21 C 6.480105 8.736936 3.725848 4.831308 7.663552 22 C 7.191427 9.445613 4.870807 3.508376 8.264764 23 C 7.127151 9.330685 5.081006 2.595465 8.101531 24 C 6.334591 8.483955 4.247696 3.511230 7.305382 25 C 5.522170 7.695630 2.868431 4.834148 6.626454 26 C 4.020067 4.286165 4.427751 11.329729 4.613325 27 C 4.367144 4.326197 5.198897 11.513027 4.689743 28 C 5.435712 4.868505 6.550219 12.830371 5.513556 29 C 6.128890 5.347152 7.216626 13.909478 6.199141 30 C 5.887651 5.310893 6.686539 13.767506 6.141295 31 C 4.901467 4.801176 5.354348 12.542141 5.398347 32 H 2.098380 2.150394 6.350475 9.574568 1.080539 33 H 3.232474 2.146913 6.115700 12.202388 3.146020 34 H 3.212637 4.941402 1.960326 8.143959 4.318741 35 H 5.104881 6.114242 3.317385 10.935159 6.144798 36 H 6.909187 8.944483 3.347114 7.715659 8.217004 37 H 6.837674 9.056093 4.064112 5.635126 8.049733 38 H 8.006634 10.246861 5.828344 3.487886 9.050193 39 H 6.605150 8.632552 4.888552 3.493142 7.450401 40 H 5.141895 7.194396 2.523618 5.648774 6.215431 41 H 4.151492 4.379165 4.951116 10.715895 4.479013 42 H 7.066625 6.056305 8.291725 14.913555 7.010233 43 H 6.685220 5.999157 7.442726 14.673225 6.918223 44 H 3.256683 3.977603 4.043261 10.887878 4.123887 45 H 2.505027 4.191720 2.731809 9.124688 3.742357 46 H 5.631638 6.881593 3.003831 9.653068 6.619972 47 H 6.647476 7.870044 3.484812 10.568201 7.721675 48 H 6.080339 6.861182 4.186364 11.334231 6.941876 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336626 1.553672 0.000000 14 C 4.762020 2.550965 1.564250 0.000000 15 C 5.833512 3.921584 2.559085 1.535411 0.000000 16 C 5.437225 2.966188 2.521810 1.506225 2.487759 17 C 7.211985 4.770238 4.811730 3.916946 4.686604 18 C 6.651793 4.352381 4.260636 3.669833 4.361316 19 C 10.305078 8.899055 8.902482 8.914165 9.277646 20 C 7.349468 5.317513 5.267854 4.932936 5.495878 21 C 8.317109 6.335228 6.496789 6.138650 6.788379 22 C 9.185884 7.409313 7.560836 7.335600 7.902879 23 C 9.189331 7.607916 7.598925 7.531713 7.942850 24 C 8.321039 6.784857 6.581395 6.591859 6.877760 25 C 7.358364 5.597828 5.332389 5.232012 5.567035 26 C 3.216633 2.511576 1.526219 2.538022 3.006109 27 C 3.580938 3.564146 2.532107 3.629928 3.685468 28 C 4.220047 4.699075 3.806069 4.780682 4.691494 29 C 4.542611 5.060204 4.349725 5.134361 5.134195 30 C 4.255373 4.381189 3.848757 4.428259 4.667714 31 C 3.599634 3.107414 2.563106 3.124956 3.631336 32 H 3.129123 4.455196 5.201343 6.626717 7.605987 33 H 1.080602 2.859970 3.521814 4.816891 5.830557 34 H 4.312258 2.637336 1.925015 2.510562 3.102125 35 H 4.890808 2.755436 2.167088 1.092521 2.155599 36 H 8.137394 5.728445 5.870733 4.953821 5.686762 37 H 8.555254 6.479485 6.781965 6.302907 7.068886 38 H 10.013911 8.261046 8.516913 8.265692 8.884576 39 H 8.573944 7.250915 6.928440 7.068248 7.214794 40 H 6.824415 5.132153 4.629137 4.609159 4.786293 41 H 3.866237 3.800717 2.722466 3.871718 3.835260 42 H 5.366268 6.104461 5.432529 6.186608 6.103290 43 H 4.921795 5.064281 4.697787 5.102219 5.381297 44 H 2.748698 1.090823 2.189078 2.815717 4.233325 45 H 3.312152 1.090551 2.180856 2.756621 4.192755 46 H 5.999113 4.214096 2.776107 2.167617 1.091814 47 H 6.795988 4.718352 3.511372 2.173255 1.092585 48 H 5.799672 4.243671 2.823012 2.173455 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736594 6.614954 5.704190 0.000000 20 C 3.596193 2.537574 1.474789 4.229502 0.000000 21 C 4.717047 3.035905 2.503715 3.720473 1.399704 22 C 5.972915 4.412313 3.775665 2.453976 2.420679 23 C 6.317340 5.203707 4.268157 1.436047 2.793457 24 C 5.537446 4.938052 3.764286 2.455229 2.420246 25 C 4.154600 3.755567 2.486373 3.722113 1.399242 26 C 3.866637 6.242943 5.753667 10.278325 6.758714 27 C 4.884784 7.246046 6.565725 10.526847 7.380033 28 C 6.140778 8.539156 7.919682 11.864966 8.761943 29 C 6.585647 8.989624 8.556581 12.904589 9.549828 30 C 5.872361 8.207768 7.956099 12.711687 9.085126 31 C 4.525013 6.841381 6.597616 11.465417 7.750608 32 H 6.780029 7.966937 7.062538 8.828864 7.132755 33 H 5.700989 7.616123 7.188858 11.217000 8.037697 34 H 2.481466 4.224681 3.204921 7.087584 3.796195 35 H 2.119682 4.264086 4.328119 9.794123 5.699112 36 H 3.490836 1.079674 2.207518 6.609679 2.938113 37 H 4.822422 2.754800 2.728489 4.585927 2.160050 38 H 6.860751 5.079422 4.649800 2.673079 3.404080 39 H 6.179345 5.874715 4.633346 2.675294 3.403526 40 H 3.775077 4.020382 2.684437 4.596281 2.149501 41 H 4.907960 7.152624 6.297678 9.772806 6.925308 42 H 7.651334 10.057704 9.634827 13.924526 10.622258 43 H 6.514099 8.762519 8.651961 13.599457 9.855856 44 H 3.363614 5.099516 4.956004 9.799455 6.064728 45 H 2.570057 3.919334 3.501429 8.039230 4.420373 46 H 2.772233 4.812520 4.207008 8.592403 5.106204 47 H 2.698702 4.503827 4.416063 9.461415 5.608335 48 H 3.440160 5.718006 5.414209 10.252405 6.540138 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787038 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408521 1.386191 0.000000 26 C 8.012326 9.052145 9.014307 7.922913 6.718105 27 C 8.692145 9.598381 9.362277 8.158986 7.080232 28 C 10.075376 10.982269 10.724388 9.501477 8.446394 29 C 10.825150 11.831698 11.701227 10.534174 9.397782 30 C 10.295013 11.401542 11.433194 10.360101 9.134928 31 C 8.937172 10.067620 10.158341 9.135124 7.878154 32 H 7.880222 8.311884 8.044840 7.305093 6.819217 33 H 9.037154 9.991908 10.049966 9.160477 8.115441 34 H 5.110740 5.994691 5.835173 4.726552 3.549353 35 H 6.792851 8.061731 8.388439 7.536651 6.163745 36 H 2.942329 4.260799 5.270698 5.277385 4.277883 37 H 1.084641 2.134102 3.386311 3.871409 3.400322 38 H 2.147905 1.083961 2.155578 3.405552 3.871895 39 H 3.871037 3.405686 2.155060 1.084010 2.148114 40 H 3.393800 3.871539 3.392017 2.143659 1.083586 41 H 8.256303 9.047663 8.679512 7.423638 6.446579 42 H 11.903503 12.899100 12.741051 11.554591 10.439808 43 H 11.018198 12.176882 12.292354 11.266010 10.008211 44 H 7.000159 8.154196 8.478687 7.726721 6.501413 45 H 5.336886 6.428478 6.730346 6.030487 4.854719 46 H 6.465625 7.451454 7.321057 6.159166 4.928350 47 H 6.815413 7.970568 8.111177 7.135710 5.820637 48 H 7.845774 8.947528 8.940224 7.825714 6.543648 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442497 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384111 32 H 5.588987 5.528954 6.322433 7.096273 7.144176 33 H 3.023805 3.480615 3.855705 3.864064 3.446816 34 H 3.197692 3.607132 4.991968 5.875992 5.636102 35 H 2.754824 4.036850 4.995666 5.051041 4.095081 36 H 7.296110 8.320885 9.608742 10.028330 9.201689 37 H 8.305321 9.125412 10.493562 11.128387 10.474054 38 H 10.022500 10.613280 11.997767 12.816797 12.340962 39 H 8.154219 8.206720 9.497210 10.623139 10.590167 40 H 5.914890 6.162754 7.507592 8.508288 8.336429 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163020 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742116 3.978624 4.912104 4.969490 4.043576 45 H 3.460851 4.470143 5.690296 6.118080 5.425899 46 H 3.332955 3.680897 4.777368 5.484302 5.256241 47 H 4.013243 4.746117 5.673322 5.998699 5.435535 48 H 2.670723 3.206778 3.962163 4.280338 3.887614 31 32 33 34 35 31 C 0.000000 32 H 6.439395 0.000000 33 H 2.994066 4.160184 0.000000 34 H 4.436748 4.953768 4.880492 0.000000 35 H 2.819290 7.125996 4.743080 3.509942 0.000000 36 H 7.838018 8.775825 8.548848 5.263602 5.209434 37 H 9.094866 8.332798 9.212068 5.639302 6.803575 38 H 10.992849 9.053388 10.825970 7.014374 8.929201 39 H 9.440648 7.360865 9.436429 5.011169 8.075681 40 H 7.137015 6.476224 7.538001 2.776183 5.624052 41 H 3.366583 5.174901 4.046689 3.163915 4.519903 42 H 3.386850 7.860384 4.626229 6.928845 6.059035 43 H 2.134959 7.939601 3.984826 6.557967 4.567210 44 H 2.809859 5.157839 2.720562 3.624604 2.575052 45 H 4.109250 4.588652 3.807006 2.528590 3.066305 46 H 4.263242 7.366495 6.151086 2.671098 3.060888 47 H 4.439921 8.572583 6.761854 3.919021 2.516867 48 H 3.085709 7.837846 5.633254 3.762646 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338256 0.000000 38 H 4.727922 2.459891 0.000000 39 H 6.287898 4.955360 4.299528 0.000000 40 H 4.742984 4.295669 4.955472 2.474565 0.000000 41 H 8.228335 8.801325 10.084836 7.368827 5.484596 42 H 11.092430 12.211527 13.888543 11.603225 9.530764 43 H 9.706880 11.113070 13.084258 11.548851 9.251631 44 H 5.990057 6.998997 8.950070 8.253335 6.082910 45 H 4.825431 5.436198 7.239992 6.608329 4.563904 46 H 5.823883 6.904150 8.479707 6.379574 4.038281 47 H 5.396274 7.008737 8.906550 7.545471 5.146891 48 H 6.716025 8.127197 9.939003 8.087349 5.699872 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460319 5.965947 4.524022 0.000000 45 H 4.538971 7.172951 6.080326 1.773375 0.000000 46 H 3.519514 6.445614 6.091312 4.761693 4.401850 47 H 4.914020 6.919819 6.017089 4.919072 4.847800 48 H 3.562773 5.182922 4.587396 4.429212 4.751767 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729503 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5815509864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5391001935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000005 0.000003 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 3644 3433. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2212 1160. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000000387 -0.000000048 0.000000429 2 9 0.000000109 0.000001105 0.000000676 3 9 -0.000000205 0.000000756 -0.000000052 4 8 -0.000000045 -0.000000148 -0.000000016 5 7 0.000000609 -0.000000325 0.000000426 6 7 0.000000755 -0.000000249 0.000000264 7 7 0.000000911 -0.000000175 0.000000594 8 7 0.000000537 -0.000000280 -0.000000478 9 7 -0.000000040 -0.000002011 -0.000001182 10 6 0.000000438 -0.000000705 0.000000989 11 6 0.000000109 0.000000141 0.000000361 12 6 -0.000000118 0.000000542 0.000000458 13 6 0.000000229 0.000000686 0.000000077 14 6 -0.000000465 0.000000323 -0.000000042 15 6 -0.000000203 0.000000823 -0.000000107 16 6 -0.000000211 0.000000385 -0.000000202 17 6 -0.000000261 0.000000012 0.000000125 18 6 -0.000000666 -0.000000112 0.000000097 19 6 -0.000000568 -0.000001668 -0.000001276 20 6 -0.000000019 -0.000000681 -0.000000482 21 6 -0.000000037 -0.000000858 -0.000000164 22 6 -0.000000046 -0.000001248 -0.000000453 23 6 -0.000000140 -0.000001457 -0.000000931 24 6 0.000000012 -0.000001238 -0.000000886 25 6 -0.000000198 -0.000000696 -0.000000610 26 6 0.000000132 0.000000823 0.000000363 27 6 -0.000000251 0.000000690 -0.000000031 28 6 -0.000000374 0.000000808 0.000000345 29 6 -0.000000133 0.000001234 0.000000650 30 6 0.000000052 0.000001360 0.000000351 31 6 0.000000186 0.000000589 0.000000663 32 1 0.000000531 -0.000000795 0.000000377 33 1 0.000000442 0.000000336 0.000000846 34 1 -0.000000065 -0.000000123 -0.000000061 35 1 0.000000060 0.000000665 0.000000344 36 1 0.000000044 -0.000000239 -0.000000161 37 1 0.000000205 -0.000000950 -0.000000277 38 1 0.000000033 -0.000001504 -0.000000731 39 1 -0.000000402 -0.000001207 -0.000001095 40 1 -0.000000277 -0.000000606 -0.000000842 41 1 -0.000000257 0.000000352 -0.000000174 42 1 -0.000000142 0.000001455 0.000000509 43 1 0.000000132 0.000001546 0.000000791 44 1 0.000000524 0.000000312 0.000000764 45 1 0.000000330 -0.000000174 0.000000321 46 1 -0.000000615 0.000000558 -0.000000375 47 1 -0.000000529 0.000000933 -0.000000173 48 1 -0.000000501 0.000001059 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000500 RMS 0.000000115 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 22 23 24 25 26 27 28 29 30 21 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= -8.50D-11 DEPred=-1.28D-11 R= 6.63D+00 Trust test= 6.63D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00146 0.00245 0.00399 0.00597 Eigenvalues --- 0.00847 0.00967 0.01159 0.01463 0.01511 Eigenvalues --- 0.01561 0.01721 0.01839 0.01932 0.01947 Eigenvalues --- 0.02048 0.02089 0.02133 0.02149 0.02158 Eigenvalues --- 0.02192 0.02196 0.02232 0.02246 0.02264 Eigenvalues --- 0.02347 0.02380 0.02464 0.02577 0.02689 Eigenvalues --- 0.03088 0.03152 0.03267 0.04214 0.04494 Eigenvalues --- 0.04677 0.05010 0.05378 0.05538 0.05630 Eigenvalues --- 0.05891 0.05995 0.06169 0.07005 0.07432 Eigenvalues --- 0.07965 0.08381 0.09048 0.09338 0.10503 Eigenvalues --- 0.12247 0.12573 0.13810 0.14148 0.14720 Eigenvalues --- 0.14914 0.15188 0.15702 0.15777 0.15919 Eigenvalues --- 0.15941 0.16010 0.16037 0.16471 0.16690 Eigenvalues --- 0.17242 0.19067 0.19623 0.20552 0.20645 Eigenvalues --- 0.21285 0.21790 0.21907 0.22296 0.22549 Eigenvalues --- 0.22769 0.23063 0.23652 0.24164 0.24592 Eigenvalues --- 0.24925 0.24937 0.26017 0.26324 0.26958 Eigenvalues --- 0.28387 0.28943 0.29790 0.31263 0.31503 Eigenvalues --- 0.32184 0.32599 0.33456 0.34264 0.34481 Eigenvalues --- 0.34536 0.34622 0.34680 0.34864 0.35235 Eigenvalues --- 0.35404 0.35537 0.35563 0.35606 0.35677 Eigenvalues --- 0.35770 0.36044 0.36324 0.36416 0.36938 Eigenvalues --- 0.38553 0.39161 0.39578 0.40424 0.41261 Eigenvalues --- 0.43236 0.43724 0.44162 0.45265 0.45560 Eigenvalues --- 0.45988 0.46591 0.47576 0.47710 0.48168 Eigenvalues --- 0.48391 0.49523 0.50471 0.51096 0.51766 Eigenvalues --- 0.52877 0.53264 0.55052 0.55392 0.59646 Eigenvalues --- 0.63654 0.66622 1.26417 Eigenvalue 1 is 2.14D-09 Eigenvector: D93 D73 D74 D63 D65 1 -0.23786 0.19286 0.16760 0.16085 0.16065 D44 D75 D67 D89 D36 1 -0.15577 0.14511 0.14322 0.14217 -0.13991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 93 92 RFO step: Lambda=-7.79909513D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.15380 0.15810 0.08329 0.07805 0.52677 Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 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3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D71 3.10243 0.00000 0.00000 0.00000 0.00000 3.10243 D72 -0.02691 0.00000 0.00000 0.00000 0.00000 -0.02691 D73 2.83036 0.00000 0.00001 -0.00001 0.00000 2.83036 D74 -0.31028 0.00000 0.00001 -0.00001 0.00000 -0.31028 D75 -0.32404 0.00000 0.00001 -0.00001 0.00000 -0.32404 D76 2.81850 0.00000 0.00000 -0.00001 0.00000 2.81850 D77 3.12989 0.00000 0.00000 0.00000 0.00000 3.12989 D78 -0.03199 0.00000 0.00000 0.00000 0.00000 -0.03199 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10866 0.00000 0.00000 0.00000 0.00000 3.10867 D81 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D82 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13788 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.11428 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00180 D91 0.00831 0.00000 0.00000 0.00000 0.00000 0.00831 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12974 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13978 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02515 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.359876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989276 7.925541 6.668344 2 9 0 -2.028223 10.802319 2.837147 3 9 0 2.391096 9.503474 -0.018394 4 8 0 1.075340 8.397856 4.446939 5 7 0 1.119887 11.156101 5.091832 6 7 0 2.129494 10.893403 5.951705 7 7 0 2.733822 12.507382 4.485931 8 7 0 -0.506219 7.357889 6.483812 9 7 0 3.781050 4.284468 11.992055 10 6 0 3.068733 11.728234 5.548424 11 6 0 1.501772 12.113253 4.226172 12 6 0 -0.106920 10.393141 5.136784 13 6 0 -0.065878 9.168159 4.181990 14 6 0 -1.361326 8.310567 4.364274 15 6 0 -1.360261 7.093008 3.428839 16 6 0 -1.492474 7.854039 5.793643 17 6 0 -2.205979 7.239934 8.036165 18 6 0 -0.887113 7.011711 7.763653 19 6 0 2.993963 4.749293 11.278832 20 6 0 0.112629 6.436728 8.682845 21 6 0 -0.104853 6.412629 10.065339 22 6 0 0.834265 5.857788 10.919752 23 6 0 2.016938 5.323388 10.396752 24 6 0 2.249913 5.351682 9.017933 25 6 0 1.301831 5.905324 8.171680 26 6 0 0.050676 9.656702 2.740779 27 6 0 1.176474 9.341450 1.982419 28 6 0 1.295302 9.822030 0.688307 29 6 0 0.326978 10.619189 0.100287 30 6 0 -0.801749 10.940566 0.845823 31 6 0 -0.918479 10.458274 2.137928 32 1 0 4.028419 11.781720 6.042090 33 1 0 0.857909 12.485122 3.442045 34 1 0 0.938947 7.978515 5.313697 35 1 0 -2.220451 8.942263 4.126650 36 1 0 -2.753893 7.027061 8.941798 37 1 0 -1.006082 6.846787 10.484553 38 1 0 0.661422 5.844367 11.989760 39 1 0 3.168367 4.939400 8.616007 40 1 0 1.476640 5.924650 7.102462 41 1 0 1.956721 8.728763 2.413415 42 1 0 0.456142 10.978321 -0.913420 43 1 0 -1.591101 11.560468 0.437692 44 1 0 -0.943934 11.045956 4.885523 45 1 0 -0.221654 10.056378 6.167671 46 1 0 -0.473688 6.482270 3.610620 47 1 0 -2.250308 6.481985 3.596792 48 1 0 -1.354234 7.413462 2.384614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886465 0.000000 3 F 8.726439 5.419547 0.000000 4 O 4.656052 4.243227 4.784643 0.000000 5 N 5.459591 3.888362 5.519198 2.832982 0.000000 6 N 5.960166 5.195708 6.135342 3.098922 1.351924 7 N 7.649186 5.320037 5.424931 4.431737 2.190402 8 N 2.553791 5.242018 7.434827 2.780596 4.359845 9 N 9.350755 12.650785 13.168936 9.009417 10.095256 10 C 7.239762 5.846990 6.033093 4.034638 2.081781 11 C 6.608377 4.013577 5.061441 3.746299 1.345861 12 C 4.091785 3.024427 5.797193 2.419667 1.445401 13 C 4.033895 2.886153 4.877743 1.402121 2.487120 14 C 2.847315 2.997615 5.891644 2.439630 3.844844 15 C 3.720375 3.815135 5.636172 2.944708 5.042360 16 C 1.735117 4.209543 7.182098 2.950088 4.268558 17 C 1.718878 6.304916 9.546341 4.999038 5.921727 18 C 2.540448 6.319913 8.804305 4.095511 5.323781 19 C 8.194162 11.537916 12.271634 7.979216 9.101556 20 C 3.987052 7.603539 9.503047 4.766102 6.015183 21 C 4.706206 8.672687 10.838117 6.074570 6.981139 22 C 6.080258 9.898016 11.634337 6.957541 7.881520 23 C 6.762721 10.174951 11.228908 6.763078 7.935201 24 C 6.292409 9.285150 9.945478 5.617187 7.098064 25 C 4.975428 7.970386 9.011687 4.487506 6.090093 26 C 5.259657 2.375615 3.621337 2.354912 2.986445 27 C 6.427765 3.624194 2.346234 2.640919 3.600640 28 C 7.597047 4.077291 1.342262 4.025416 4.604514 29 C 7.835347 3.615372 2.349358 4.938396 5.082568 30 C 6.912120 2.342802 3.606433 4.791333 4.665590 31 C 5.588167 1.356026 4.063822 3.681328 3.656152 32 H 8.031834 6.921979 6.678375 4.766101 3.123131 33 H 6.782302 3.395215 4.818249 4.214598 2.134649 34 H 4.155575 4.786571 5.732838 0.972481 3.190457 35 H 2.843418 2.271470 6.225970 3.355771 4.121955 36 H 2.455863 7.214287 10.624904 6.061837 6.846707 37 H 4.433984 8.670283 11.353884 6.571979 7.222975 38 H 6.780586 10.751084 12.671883 7.974070 8.718150 39 H 7.115264 9.735172 9.797337 5.807134 7.433939 40 H 4.912884 7.366724 8.021895 3.650971 5.615869 41 H 6.573619 4.512091 2.588929 2.240882 3.710280 42 H 8.869809 4.502200 2.592352 5.981275 6.044436 43 H 7.347694 2.554066 4.505233 5.760737 5.401295 44 H 4.135078 2.330425 6.127812 3.358908 2.077030 45 H 3.528579 3.861671 6.737920 2.719156 2.041214 46 H 4.214367 4.655928 5.523079 2.601612 5.155402 47 H 3.473379 4.392228 6.613743 3.931062 5.953211 48 H 4.613668 3.484738 4.916308 3.335423 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441844 6.403645 0.000000 9 N 9.104475 11.182794 7.626751 0.000000 10 C 1.319753 1.359458 5.723211 9.871039 0.000000 11 C 2.204435 1.319378 5.634044 11.260280 2.086134 12 C 2.432263 3.600477 3.344649 9.971305 3.469393 13 C 3.305755 4.368193 2.961311 9.982304 4.271640 14 C 4.623505 5.865006 2.476135 10.041740 5.719097 15 C 5.743365 6.869818 3.183144 10.375434 6.752328 16 C 4.730895 6.420692 1.301997 8.886630 5.989501 17 C 6.040623 8.046850 2.304972 7.760694 7.359095 18 C 5.239332 7.352348 1.379461 6.863598 6.542289 19 C 8.177754 10.314995 6.484464 1.159420 9.030437 20 C 5.602572 7.831831 2.463180 5.388915 6.823722 21 C 6.480095 8.736927 3.725849 4.831308 7.663539 22 C 7.191420 9.445605 4.870808 3.508377 8.264753 23 C 7.127143 9.330675 5.081005 2.595465 8.101519 24 C 6.334582 8.483941 4.247694 3.511228 7.305366 25 C 5.522159 7.695617 2.868430 4.834146 6.626439 26 C 4.020069 4.286164 4.427750 11.329725 4.613326 27 C 4.367154 4.326203 5.198895 11.513022 4.689751 28 C 5.435723 4.868512 6.550218 12.830364 5.513565 29 C 6.128895 5.347153 7.216626 13.909473 6.199145 30 C 5.887652 5.310891 6.686541 13.767504 6.141295 31 C 4.901467 4.801174 5.354349 12.542140 5.398346 32 H 2.098379 2.150394 6.350460 9.574553 1.080539 33 H 3.232475 2.146915 6.115694 12.202383 3.146021 34 H 3.212635 4.941397 1.960319 8.143954 4.318735 35 H 5.104879 6.114243 3.317385 10.935157 6.144797 36 H 6.909177 8.944478 3.347115 7.715657 8.216994 37 H 6.837663 9.056085 4.064113 5.635128 8.049721 38 H 8.006629 10.246856 5.828345 3.487889 9.050185 39 H 6.605142 8.632537 4.888551 3.493138 7.450386 40 H 5.141883 7.194379 2.523615 5.648771 6.215414 41 H 4.151508 4.379175 4.951112 10.715889 4.479026 42 H 7.066630 6.056306 8.291725 14.913549 7.010237 43 H 6.685219 5.999154 7.442728 14.673223 6.918220 44 H 3.256683 3.977603 4.043261 10.887883 4.123886 45 H 2.505025 4.191719 2.731806 9.124693 3.742354 46 H 5.631637 6.881589 3.003832 9.653061 6.619967 47 H 6.647473 7.870040 3.484816 10.568198 7.721670 48 H 6.080336 6.861177 4.186364 11.334225 6.941871 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336624 1.553673 0.000000 14 C 4.762019 2.550965 1.564250 0.000000 15 C 5.833509 3.921583 2.559084 1.535411 0.000000 16 C 5.437221 2.966187 2.521808 1.506225 2.487759 17 C 7.211983 4.770238 4.811731 3.916947 4.686606 18 C 6.651787 4.352380 4.260635 3.669834 4.361318 19 C 10.305074 8.899059 8.902481 8.914164 9.277643 20 C 7.349461 5.317514 5.267853 4.932937 5.495878 21 C 8.317105 6.335230 6.496789 6.138651 6.788380 22 C 9.185881 7.409317 7.560837 7.335601 7.902879 23 C 9.189326 7.607919 7.598924 7.531712 7.942848 24 C 8.321030 6.784858 6.581393 6.591858 6.877757 25 C 7.358355 5.597828 5.332386 5.232010 5.567033 26 C 3.216631 2.511577 1.526220 2.538024 3.006109 27 C 3.580941 3.564151 2.532109 3.629928 3.685464 28 C 4.220050 4.699079 3.806071 4.780682 4.691491 29 C 4.542609 5.060205 4.349727 5.134364 5.134198 30 C 4.255369 4.381188 3.848759 4.428263 4.667720 31 C 3.599630 3.107412 2.563107 3.124960 3.631341 32 H 3.129124 4.455194 5.201340 6.626712 7.605982 33 H 1.080602 2.859969 3.521810 4.816889 5.830553 34 H 4.312255 2.637338 1.925016 2.510561 3.102123 35 H 4.890810 2.755437 2.167089 1.092521 2.155599 36 H 8.137393 5.728446 5.870733 4.953823 5.686763 37 H 8.555251 6.479487 6.781965 6.302909 7.068887 38 H 10.013911 8.261052 8.516915 8.265694 8.884575 39 H 8.573934 7.250916 6.928437 7.068247 7.214791 40 H 6.824403 5.132150 4.629132 4.609156 4.786290 41 H 3.866244 3.800725 2.722468 3.871715 3.835251 42 H 5.366267 6.104461 5.432531 6.186611 6.103293 43 H 4.921790 5.064278 4.697788 5.102225 5.381305 44 H 2.748699 1.090823 2.189079 2.815719 4.233326 45 H 3.312152 1.090551 2.180855 2.756619 4.192753 46 H 5.999110 4.214097 2.776107 2.167618 1.091814 47 H 6.795985 4.718351 3.511371 2.173253 1.092585 48 H 5.799667 4.243668 2.823009 2.173454 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432102 0.000000 18 C 2.226414 1.365927 0.000000 19 C 7.736592 6.614952 5.704189 0.000000 20 C 3.596194 2.537573 1.474789 4.229501 0.000000 21 C 4.717048 3.035905 2.503715 3.720472 1.399704 22 C 5.972916 4.412311 3.775664 2.453975 2.420679 23 C 6.317339 5.203705 4.268155 1.436047 2.793456 24 C 5.537445 4.938051 3.764285 2.455228 2.420246 25 C 4.154598 3.755566 2.486373 3.722112 1.399243 26 C 3.866637 6.242946 5.753667 10.278324 6.758714 27 C 4.884782 7.246047 6.565724 10.526845 7.380032 28 C 6.140777 8.539157 7.919681 11.864962 8.761942 29 C 6.585649 8.989627 8.556582 12.904587 9.549828 30 C 5.872365 8.207774 7.956102 12.711686 9.085128 31 C 4.525016 6.841387 6.597618 11.465418 7.750610 32 H 6.780019 7.966924 7.062522 8.828850 7.132737 33 H 5.700986 7.616124 7.188855 11.216997 8.037692 34 H 2.481461 4.224676 3.204916 7.087581 3.796190 35 H 2.119682 4.264088 4.328119 9.794122 5.699112 36 H 3.490838 1.079674 2.207517 6.609676 2.938112 37 H 4.822423 2.754800 2.728488 4.585927 2.160049 38 H 6.860752 5.079421 4.649799 2.673080 3.404079 39 H 6.179344 5.874715 4.633346 2.675293 3.403526 40 H 3.775074 4.020381 2.684437 4.596281 2.149502 41 H 4.907956 7.152622 6.297675 9.772803 6.925305 42 H 7.651336 10.057708 9.634829 13.924523 10.622258 43 H 6.514104 8.762527 8.651965 13.599457 9.855859 44 H 3.363616 5.099521 4.956007 9.799460 6.064732 45 H 2.570053 3.919333 3.501427 8.039236 4.420374 46 H 2.772232 4.812519 4.207008 8.592397 5.106203 47 H 2.698704 4.503830 4.416067 9.461413 5.608338 48 H 3.440160 5.718008 5.414210 10.252401 6.540138 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424276 1.398649 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012327 9.052146 9.014306 7.922910 6.718103 27 C 8.692145 9.598381 9.362275 8.158981 7.080227 28 C 10.075376 10.982269 10.724385 9.501472 8.446390 29 C 10.825151 11.831699 11.701225 10.534170 9.397779 30 C 10.295017 11.401545 11.433194 10.360099 9.134927 31 C 8.937175 10.067623 10.158341 9.135123 7.878153 32 H 7.880204 8.311870 8.044824 7.305075 6.819199 33 H 9.037152 9.991908 10.049962 9.160468 8.115433 34 H 5.110736 5.994689 5.835170 4.726548 3.549348 35 H 6.792852 8.061732 8.388438 7.536649 6.163744 36 H 2.942327 4.260796 5.270695 5.277383 4.277882 37 H 1.084641 2.134103 3.386311 3.871410 3.400322 38 H 2.147905 1.083961 2.155578 3.405554 3.871896 39 H 3.871038 3.405688 2.155061 1.084010 2.148114 40 H 3.393801 3.871540 3.392018 2.143659 1.083586 41 H 8.256302 9.047661 8.679509 7.423631 6.446573 42 H 11.903504 12.899100 12.741049 11.554586 10.439805 43 H 11.018202 12.176886 12.292355 11.266009 10.008210 44 H 7.000163 8.154202 8.478691 7.726723 6.501415 45 H 5.336888 6.428483 6.730350 6.030490 4.854720 46 H 6.465624 7.451452 7.321053 6.159162 4.928347 47 H 6.815416 7.970569 8.111177 7.135710 5.820638 48 H 7.845774 8.947527 8.940221 7.825710 6.543645 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588988 5.528963 6.322444 7.096278 7.144176 33 H 3.023799 3.480614 3.855703 3.864058 3.446809 34 H 3.197693 3.607135 4.991971 5.875995 5.636104 35 H 2.754828 4.036851 4.995669 5.051047 4.095088 36 H 7.296113 8.320886 9.608744 10.028334 9.201696 37 H 8.305323 9.125413 10.493563 11.128389 10.474058 38 H 10.022503 10.613281 11.997769 12.816800 12.340967 39 H 8.154215 8.206714 9.497203 10.623134 10.590164 40 H 5.914884 6.162747 7.507585 8.508282 8.336426 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146328 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742116 3.978628 4.912107 4.969490 4.043575 45 H 3.460851 4.470147 5.690299 6.118080 5.425898 46 H 3.332956 3.680894 4.777367 5.484305 5.256246 47 H 4.013243 4.746111 5.673318 5.998701 5.435540 48 H 2.670721 3.206771 3.962158 4.280340 3.887618 31 32 33 34 35 31 C 0.000000 32 H 6.439394 0.000000 33 H 2.994060 4.160185 0.000000 34 H 4.436750 4.953762 4.880487 0.000000 35 H 2.819297 7.125994 4.743083 3.509941 0.000000 36 H 7.838024 8.775811 8.548850 5.263597 5.209435 37 H 9.094870 8.332781 9.212068 5.639299 6.803576 38 H 10.992854 9.053376 10.825972 7.014373 8.929203 39 H 9.440646 7.360848 9.436420 5.011166 8.075679 40 H 7.137012 6.476205 7.537989 2.776176 5.624049 41 H 3.366583 5.174917 4.046691 3.163918 4.519903 42 H 3.386850 7.860389 4.626223 6.928847 6.059041 43 H 2.134960 7.939599 3.984818 6.557969 4.567219 44 H 2.809857 5.157838 2.720563 3.624606 2.575055 45 H 4.109248 4.588649 3.807006 2.528592 3.066302 46 H 4.263246 7.366490 6.151082 2.671097 3.060888 47 H 4.439924 8.572578 6.761850 3.919020 2.516865 48 H 3.085711 7.837841 5.633247 3.762644 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338255 0.000000 38 H 4.727919 2.459892 0.000000 39 H 6.287896 4.955362 4.299529 0.000000 40 H 4.742982 4.295670 4.955473 2.474566 0.000000 41 H 8.228333 8.801324 10.084837 7.368820 5.484586 42 H 11.092435 12.211529 13.888545 11.603219 9.530759 43 H 9.706889 11.113075 13.084264 11.548849 9.251629 44 H 5.990062 6.999002 8.950078 8.253337 6.082909 45 H 4.825430 5.436200 7.239999 6.608332 4.563903 46 H 5.823882 6.904149 8.479705 6.379570 4.038277 47 H 5.396276 7.008739 8.906551 7.545471 5.146891 48 H 6.716027 8.127197 9.939002 8.087345 5.699868 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460326 5.965947 4.524019 0.000000 45 H 4.538978 7.172951 6.080323 1.773375 0.000000 46 H 3.519505 6.445618 6.091320 4.761696 4.401850 47 H 4.914009 6.919821 6.017097 4.919073 4.847797 48 H 3.562761 5.182925 4.587403 4.429211 4.751764 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729503 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5818393504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5393885501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3327 1992. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3426 1985. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 2 cycles NFock= 2 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 -0.000000172 0.000000344 0.000000210 2 9 0.000000199 0.000001005 0.000000556 3 9 -0.000000012 0.000000826 -0.000000110 4 8 0.000000449 0.000000063 -0.000000364 5 7 -0.000000056 0.000000163 0.000000357 6 7 0.000000542 -0.000000570 -0.000000296 7 7 0.000001002 -0.000000355 0.000000681 8 7 -0.000000199 -0.000000476 0.000000138 9 7 -0.000000307 -0.000002039 -0.000001050 10 6 0.000000842 0.000000067 0.000000767 11 6 0.000000375 -0.000000282 0.000001126 12 6 0.000000245 -0.000000229 0.000000565 13 6 -0.000000154 0.000001033 -0.000000224 14 6 -0.000000146 0.000000391 -0.000000106 15 6 -0.000000530 0.000001005 -0.000000170 16 6 -0.000000253 0.000000002 0.000000574 17 6 -0.000000054 0.000000121 -0.000000265 18 6 0.000000106 -0.000000319 -0.000000592 19 6 0.000000134 -0.000001721 -0.000001207 20 6 0.000000226 -0.000000661 -0.000000698 21 6 -0.000000072 -0.000001149 -0.000000369 22 6 0.000000008 -0.000001048 -0.000000676 23 6 -0.000000255 -0.000001561 -0.000001075 24 6 -0.000000301 -0.000001375 -0.000000592 25 6 -0.000000388 -0.000000334 -0.000000653 26 6 0.000000165 0.000000366 0.000000246 27 6 -0.000000468 0.000000710 0.000000440 28 6 -0.000000443 0.000000923 0.000000618 29 6 -0.000000058 0.000001123 0.000000310 30 6 -0.000000240 0.000001179 0.000000929 31 6 0.000000174 0.000000796 0.000000569 32 1 0.000000682 -0.000000758 0.000000358 33 1 0.000000551 0.000000411 0.000000919 34 1 -0.000000166 -0.000000061 -0.000000008 35 1 -0.000000008 0.000000831 0.000000255 36 1 -0.000000083 -0.000000182 -0.000000164 37 1 0.000000248 -0.000000918 -0.000000230 38 1 0.000000125 -0.000001444 -0.000000640 39 1 -0.000000386 -0.000001198 -0.000001055 40 1 -0.000000353 -0.000000681 -0.000000581 41 1 -0.000000189 0.000000462 -0.000000090 42 1 -0.000000169 0.000001447 0.000000495 43 1 0.000000109 0.000001508 0.000000757 44 1 0.000000486 0.000000425 0.000000620 45 1 0.000000342 -0.000000071 0.000000320 46 1 -0.000000488 0.000000532 -0.000000405 47 1 -0.000000608 0.000000774 -0.000000199 48 1 -0.000000448 0.000000923 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002039 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000622 RMS 0.000000167 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 22 23 24 25 26 27 28 29 30 21 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= 4.64D-11 DEPred=-1.36D-11 R=-3.41D+00 Trust test=-3.41D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00269 0.00356 0.00468 0.00718 Eigenvalues --- 0.00823 0.00917 0.01071 0.01341 0.01564 Eigenvalues --- 0.01640 0.01806 0.01853 0.01897 0.01987 Eigenvalues --- 0.02090 0.02097 0.02142 0.02155 0.02164 Eigenvalues --- 0.02189 0.02196 0.02257 0.02275 0.02303 Eigenvalues --- 0.02305 0.02415 0.02469 0.02631 0.02744 Eigenvalues --- 0.02982 0.03355 0.03755 0.04000 0.04464 Eigenvalues --- 0.04819 0.05064 0.05412 0.05445 0.05548 Eigenvalues --- 0.05780 0.06024 0.06359 0.06579 0.07439 Eigenvalues --- 0.08192 0.08356 0.09005 0.09237 0.11449 Eigenvalues --- 0.12132 0.12709 0.13993 0.14436 0.14808 Eigenvalues --- 0.15059 0.15302 0.15554 0.15718 0.15876 Eigenvalues --- 0.15989 0.16028 0.16033 0.16436 0.17110 Eigenvalues --- 0.18173 0.18918 0.19478 0.20052 0.20245 Eigenvalues --- 0.21099 0.21852 0.22234 0.22470 0.22878 Eigenvalues --- 0.23139 0.23492 0.23976 0.24446 0.24776 Eigenvalues --- 0.24962 0.25159 0.25838 0.27119 0.27435 Eigenvalues --- 0.28510 0.29316 0.30324 0.30781 0.31389 Eigenvalues --- 0.31487 0.33206 0.33858 0.34296 0.34441 Eigenvalues --- 0.34533 0.34614 0.34754 0.34955 0.35293 Eigenvalues --- 0.35445 0.35497 0.35543 0.35637 0.35742 Eigenvalues --- 0.35946 0.36096 0.36297 0.36478 0.37367 Eigenvalues --- 0.37891 0.38618 0.39957 0.40455 0.40954 Eigenvalues --- 0.43509 0.44086 0.44344 0.45291 0.45797 Eigenvalues --- 0.46329 0.46472 0.46849 0.47418 0.48208 Eigenvalues --- 0.48842 0.49412 0.49605 0.51188 0.51494 Eigenvalues --- 0.52293 0.53384 0.55423 0.56481 0.59310 Eigenvalues --- 0.63350 0.66809 1.26007 Eigenvalue 1 is 1.96D-08 Eigenvector: D75 D73 D76 D74 D54 1 0.32336 0.28904 0.27958 0.24527 0.20907 D55 D60 D61 D56 D62 1 0.20516 0.18937 0.18546 0.18488 0.16518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 97 96 95 94 93 RFO step: Lambda=-1.52856219D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11085 0.08549 0.12229 0.38552 0.29586 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90343 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.468602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989268 7.925547 6.668341 2 9 0 -2.028230 10.802305 2.837152 3 9 0 2.391088 9.503495 -0.018405 4 8 0 1.075350 8.397853 4.446929 5 7 0 1.119893 11.156099 5.091824 6 7 0 2.129506 10.893401 5.951691 7 7 0 2.733821 12.507388 4.485923 8 7 0 -0.506216 7.357881 6.483813 9 7 0 3.781029 4.284452 11.992072 10 6 0 3.068739 11.728239 5.548413 11 6 0 1.501771 12.113255 4.226168 12 6 0 -0.106913 10.393135 5.136780 13 6 0 -0.065872 9.168154 4.181984 14 6 0 -1.361318 8.310559 4.364271 15 6 0 -1.360255 7.093000 3.428838 16 6 0 -1.492466 7.854033 5.793642 17 6 0 -2.205975 7.239949 8.036167 18 6 0 -0.887110 7.011714 7.763657 19 6 0 2.993950 4.749278 11.278842 20 6 0 0.112630 6.436731 8.682851 21 6 0 -0.104858 6.412624 10.065345 22 6 0 0.834258 5.857781 10.919759 23 6 0 2.016931 5.323382 10.396762 24 6 0 2.249912 5.351682 9.017945 25 6 0 1.301835 5.905331 8.171691 26 6 0 0.050676 9.656700 2.740775 27 6 0 1.176472 9.341456 1.982411 28 6 0 1.295294 9.822044 0.688301 29 6 0 0.326967 10.619203 0.100287 30 6 0 -0.801761 10.940570 0.845827 31 6 0 -0.918485 10.458269 2.137929 32 1 0 4.028427 11.781727 6.042075 33 1 0 0.857904 12.485126 3.442045 34 1 0 0.938962 7.978516 5.313691 35 1 0 -2.220444 8.942254 4.126647 36 1 0 -2.753891 7.027087 8.941802 37 1 0 -1.006089 6.846777 10.484558 38 1 0 0.661409 5.844354 11.989766 39 1 0 3.168367 4.939401 8.616020 40 1 0 1.476649 5.924660 7.102473 41 1 0 1.956724 8.728771 2.413401 42 1 0 0.456128 10.978342 -0.913417 43 1 0 -1.591115 11.560471 0.437700 44 1 0 -0.943929 11.045949 4.885521 45 1 0 -0.221644 10.056372 6.167667 46 1 0 -0.473685 6.482257 3.610620 47 1 0 -2.250305 6.481979 3.596789 48 1 0 -1.354225 7.413452 2.384612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886445 0.000000 3 F 8.726438 5.419546 0.000000 4 O 4.656057 4.243228 4.784644 0.000000 5 N 5.459586 3.888366 5.519191 2.832983 0.000000 6 N 5.960167 5.195712 6.135333 3.098921 1.351925 7 N 7.649181 5.320046 5.424925 4.431741 2.190402 8 N 2.553790 5.242015 7.434841 2.780609 4.359854 9 N 9.350754 12.650789 13.168976 9.009437 10.095277 10 C 7.239762 5.846997 6.033089 4.034642 2.081782 11 C 6.608369 4.013584 5.061436 3.746303 1.345860 12 C 4.091777 3.024429 5.797189 2.419667 1.445402 13 C 4.033893 2.886152 4.877743 1.402122 2.487121 14 C 2.847314 2.997610 5.891646 2.439631 3.844846 15 C 3.720377 3.815132 5.636182 2.944711 5.042364 16 C 1.735117 4.209535 7.182103 2.950094 4.268560 17 C 1.718878 6.304898 9.546348 4.999046 5.921722 18 C 2.540448 6.319904 8.804320 4.095523 5.323785 19 C 8.194163 11.537918 12.271667 7.979233 9.101574 20 C 3.987053 7.603534 9.503067 4.766116 6.015189 21 C 4.706208 8.672684 10.838139 6.074589 6.981153 22 C 6.080260 9.898015 11.634362 6.957558 7.881535 23 C 6.762722 10.174951 11.228938 6.763095 7.935215 24 C 6.292411 9.285149 9.945507 5.617200 7.098072 25 C 4.975429 7.970382 9.011710 4.487517 6.090094 26 C 5.259651 2.375615 3.621336 2.354913 2.986445 27 C 6.427763 3.624193 2.346234 2.640921 3.600636 28 C 7.597043 4.077289 1.342263 4.025417 4.604507 29 C 7.835339 3.615372 2.349358 4.938397 5.082561 30 C 6.912107 2.342802 3.606433 4.791335 4.665586 31 C 5.588153 1.356026 4.063822 3.681328 3.656152 32 H 8.031835 6.921986 6.678371 4.766105 3.123133 33 H 6.782291 3.395224 4.818245 4.214602 2.134648 34 H 4.155584 4.786570 5.732842 0.972481 3.190454 35 H 2.843412 2.271461 6.225968 3.355772 4.121957 36 H 2.455861 7.214264 10.624910 6.061845 6.846698 37 H 4.433988 8.670282 11.353907 6.572000 7.222994 38 H 6.780587 10.751083 12.671909 7.974089 8.718168 39 H 7.115264 9.735172 9.797367 5.807144 7.433945 40 H 4.912885 7.366720 8.021918 3.650978 5.615865 41 H 6.573623 4.512091 2.588928 2.240885 3.710277 42 H 8.869801 4.502199 2.592352 5.981277 6.044427 43 H 7.347679 2.554066 4.505233 5.760738 5.401291 44 H 4.135066 2.330426 6.127805 3.358908 2.077030 45 H 3.528573 3.861671 6.737918 2.719158 2.041216 46 H 4.214369 4.655930 5.523100 2.601621 5.155411 47 H 3.473383 4.392219 6.613752 3.931067 5.953214 48 H 4.613669 3.484739 4.916313 3.335420 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441855 6.403657 0.000000 9 N 9.104501 11.182827 7.626752 0.000000 10 C 1.319753 1.359459 5.723225 9.871073 0.000000 11 C 2.204434 1.319379 5.634053 11.260305 2.086135 12 C 2.432265 3.600479 3.344653 9.971315 3.469396 13 C 3.305756 4.368197 2.961319 9.982318 4.271644 14 C 4.623507 5.865010 2.476136 10.041743 5.719102 15 C 5.743367 6.869825 3.183146 10.375438 6.752335 16 C 4.730900 6.420697 1.301996 8.886631 5.989507 17 C 6.040624 8.046847 2.304971 7.760693 7.359095 18 C 5.239340 7.352355 1.379461 6.863597 6.542297 19 C 8.177777 10.315023 6.484464 1.159420 9.030466 20 C 5.602582 7.831841 2.463180 5.388915 6.823734 21 C 6.480115 8.736945 3.725852 4.831305 7.663561 22 C 7.191441 9.445627 4.870809 3.508373 8.264777 23 C 7.127162 9.330696 5.081006 2.595464 8.101542 24 C 6.334592 8.483957 4.247694 3.511229 7.305382 25 C 5.522162 7.695624 2.868428 4.834146 6.626447 26 C 4.020068 4.286168 4.427757 11.329743 4.613329 27 C 4.367149 4.326203 5.198907 11.513050 4.689752 28 C 5.435714 4.868508 6.550229 12.830395 5.513563 29 C 6.128887 5.347148 7.216635 13.909499 6.199141 30 C 5.887648 5.310890 6.686546 13.767522 6.141295 31 C 4.901466 4.801178 5.354352 12.542153 5.398350 32 H 2.098379 2.150395 6.350475 9.574592 1.080539 33 H 3.232474 2.146915 6.115702 12.202405 3.146022 34 H 3.212630 4.941397 1.960335 8.143970 4.318734 35 H 5.104882 6.114246 3.317385 10.935159 6.144801 36 H 6.909176 8.944470 3.347115 7.715658 8.216991 37 H 6.837689 9.056107 4.064119 5.635123 8.049747 38 H 8.006655 10.246881 5.828347 3.487884 9.050214 39 H 6.605148 8.632552 4.888548 3.493142 7.450400 40 H 5.141877 7.194382 2.523612 5.648772 6.215415 41 H 4.151503 4.379175 4.951128 10.715923 4.479027 42 H 7.066620 6.056298 8.291734 14.913578 7.010230 43 H 6.685215 5.999153 7.442731 14.673238 6.918220 44 H 3.256684 3.977603 4.043263 10.887890 4.123887 45 H 2.505029 4.191721 2.731809 9.124700 3.742357 46 H 5.631643 6.881603 3.003833 9.653066 6.619980 47 H 6.647477 7.870046 3.484819 10.568202 7.721678 48 H 6.080335 6.861182 4.186366 11.334229 6.941875 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336627 1.553673 0.000000 14 C 4.762022 2.550966 1.564250 0.000000 15 C 5.833515 3.921585 2.559086 1.535411 0.000000 16 C 5.437224 2.966187 2.521810 1.506225 2.487760 17 C 7.211976 4.770230 4.811730 3.916947 4.686611 18 C 6.651790 4.352379 4.260639 3.669836 4.361322 19 C 10.305095 8.899067 8.902492 8.914166 9.277645 20 C 7.349468 5.317514 5.267859 4.932939 5.495883 21 C 8.317118 6.335237 6.496800 6.138656 6.788384 22 C 9.185897 7.409324 7.560847 7.335604 7.902882 23 C 9.189342 7.607924 7.598934 7.531715 7.942852 24 C 8.321041 6.784859 6.581401 6.591859 6.877762 25 C 7.358359 5.597824 5.332391 5.232011 5.567039 26 C 3.216634 2.511575 1.526219 2.538023 3.006113 27 C 3.580940 3.564148 2.532109 3.629929 3.685470 28 C 4.220045 4.699074 3.806070 4.780683 4.691499 29 C 4.542603 5.060200 4.349726 5.134365 5.134207 30 C 4.255367 4.381184 3.848757 4.428263 4.667725 31 C 3.599633 3.107411 2.563105 3.124958 3.631342 32 H 3.129125 4.455197 5.201344 6.626717 7.605989 33 H 1.080602 2.859969 3.521814 4.816893 5.830560 34 H 4.312253 2.637335 1.925016 2.510565 3.102129 35 H 4.890812 2.755438 2.167089 1.092521 2.155598 36 H 8.137381 5.728435 5.870731 4.953821 5.686768 37 H 8.555268 6.479498 6.781979 6.302916 7.068893 38 H 10.013930 8.261062 8.516927 8.265697 8.884578 39 H 8.573945 7.250916 6.928443 7.068246 7.214794 40 H 6.824403 5.132143 4.629134 4.609156 4.786297 41 H 3.866244 3.800723 2.722469 3.871717 3.835258 42 H 5.366258 6.104455 5.432530 6.186613 6.103304 43 H 4.921788 5.064275 4.697788 5.102225 5.381311 44 H 2.748697 1.090822 2.189078 2.815720 4.233328 45 H 3.312152 1.090551 2.180856 2.756620 4.192755 46 H 5.999123 4.214102 2.776115 2.167618 1.091814 47 H 6.795989 4.718352 3.511373 2.173253 1.092586 48 H 5.799672 4.243669 2.823009 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226414 1.365928 0.000000 19 C 7.736592 6.614953 5.704188 0.000000 20 C 3.596194 2.537575 1.474789 4.229500 0.000000 21 C 4.717051 3.035906 2.503716 3.720471 1.399704 22 C 5.972918 4.412313 3.775665 2.453974 2.420679 23 C 6.317340 5.203707 4.268156 1.436046 2.793456 24 C 5.537445 4.938053 3.764286 2.455227 2.420247 25 C 4.154597 3.755569 2.486373 3.722110 1.399243 26 C 3.866638 6.242943 5.753672 10.278338 6.758721 27 C 4.884786 7.246050 6.565735 10.526868 7.380047 28 C 6.140780 8.539159 7.919691 11.864988 8.761956 29 C 6.585650 8.989624 8.556588 12.904608 9.549839 30 C 5.872363 8.207765 7.956103 12.711700 9.085132 31 C 4.525012 6.841376 6.597617 11.465427 7.750611 32 H 6.780027 7.966927 7.062533 8.828885 7.132752 33 H 5.700988 7.616114 7.188856 11.217015 8.037697 34 H 2.481470 4.224688 3.204931 7.087594 3.796205 35 H 2.119680 4.264082 4.328118 9.794122 5.699111 36 H 3.490837 1.079674 2.207518 6.609678 2.938115 37 H 4.822430 2.754801 2.728491 4.585924 2.160050 38 H 6.860754 5.079421 4.649799 2.673079 3.404079 39 H 6.179342 5.874717 4.633346 2.675293 3.403526 40 H 3.775072 4.020384 2.684438 4.596279 2.149502 41 H 4.907963 7.152633 6.297691 9.772832 6.925326 42 H 7.651337 10.057706 9.634835 13.924546 10.622269 43 H 6.514101 8.762515 8.651963 13.599468 9.855860 44 H 3.363615 5.099507 4.956002 9.799465 6.064728 45 H 2.570054 3.919324 3.501424 8.039241 4.420372 46 H 2.772232 4.812525 4.207013 8.592400 5.106209 47 H 2.698706 4.503839 4.416074 9.461417 5.608346 48 H 3.440160 5.718012 5.414214 10.252403 6.540142 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408520 1.386191 0.000000 26 C 8.012337 9.052158 9.014318 7.922921 6.718110 27 C 8.692163 9.598401 9.362296 8.159002 7.080244 28 C 10.075392 10.982289 10.724408 9.501495 8.446407 29 C 10.825164 11.831714 11.701243 10.534188 9.397793 30 C 10.295023 11.401553 11.433205 10.360110 9.134934 31 C 8.937179 10.067628 10.158349 9.135130 7.878156 32 H 7.880230 8.311899 8.044851 7.305094 6.819208 33 H 9.037162 9.991920 10.049975 9.160479 8.115437 34 H 5.110754 5.994705 5.835184 4.726558 3.549357 35 H 6.792854 8.061733 8.388439 7.536649 6.163742 36 H 2.942328 4.260798 5.270699 5.277388 4.277887 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871894 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392016 2.143659 1.083586 41 H 8.256326 9.047687 8.679536 7.423658 6.446595 42 H 11.903517 12.899116 12.741069 11.554606 10.439820 43 H 11.018205 12.176891 12.292363 11.266018 10.008215 44 H 7.000166 8.154205 8.478693 7.726722 6.501409 45 H 5.336894 6.428489 6.730353 6.030488 4.854713 46 H 6.465629 7.451456 7.321057 6.159168 4.928355 47 H 6.815422 7.970573 8.111182 7.135717 5.820648 48 H 7.845778 8.947530 8.940225 7.825714 6.543650 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721585 2.393541 1.384112 32 H 5.588991 5.528964 6.322441 7.096274 7.144176 33 H 3.023803 3.480614 3.855700 3.864053 3.446808 34 H 3.197694 3.607137 4.991973 5.875997 5.636105 35 H 2.754825 4.036849 4.995665 5.051043 4.095084 36 H 7.296108 8.320888 9.608744 10.028328 9.201683 37 H 8.305335 9.125432 10.493580 11.128401 10.474064 38 H 10.022515 10.613301 11.997789 12.816815 12.340975 39 H 8.154226 8.206735 9.497227 10.623154 10.590176 40 H 5.914891 6.162762 7.507602 8.508297 8.336434 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869070 3.378800 2.163071 1.083478 44 H 2.742113 3.978623 4.912099 4.969482 4.043568 45 H 3.460850 4.470146 5.690296 6.118076 5.425894 46 H 3.332968 3.680911 4.777386 5.484323 5.256260 47 H 4.013244 4.746117 5.673324 5.998706 5.435541 48 H 2.670723 3.206773 3.962163 4.280349 3.887627 31 32 33 34 35 31 C 0.000000 32 H 6.439397 0.000000 33 H 2.994064 4.160186 0.000000 34 H 4.436750 4.953761 4.880487 0.000000 35 H 2.819290 7.125999 4.743084 3.509944 0.000000 36 H 7.838010 8.775811 8.548835 5.263608 5.209428 37 H 9.094876 8.332811 9.212081 5.639320 6.803580 38 H 10.992860 9.053410 10.825987 7.014390 8.929204 39 H 9.440653 7.360864 9.436430 5.011172 8.075678 40 H 7.137015 6.476206 7.537990 2.776180 5.624047 41 H 3.366582 5.174917 4.046692 3.163922 4.519902 42 H 3.386850 7.860383 4.626215 6.928850 6.059038 43 H 2.134961 7.939599 3.984817 6.557970 4.567214 44 H 2.809853 5.157840 2.720561 3.624604 2.575056 45 H 4.109246 4.588653 3.807005 2.528590 3.066304 46 H 4.263255 7.366503 6.151096 2.671107 3.060888 47 H 4.439921 8.572586 6.761854 3.919030 2.516861 48 H 3.085715 7.837844 5.633254 3.762646 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338252 0.000000 38 H 4.727919 2.459889 0.000000 39 H 6.287901 4.955361 4.299528 0.000000 40 H 4.742989 4.295671 4.955471 2.474564 0.000000 41 H 8.228344 8.801349 10.084864 7.368845 5.484607 42 H 11.092429 12.211542 13.888561 11.603242 9.530775 43 H 9.706872 11.113079 13.084268 11.548859 9.251635 44 H 5.990044 6.999009 8.950084 8.253334 6.082901 45 H 4.825418 5.436212 7.240007 6.608328 4.563892 46 H 5.823888 6.904155 8.479708 6.379575 4.038287 47 H 5.396286 7.008745 8.906554 7.545477 5.146904 48 H 6.716031 8.127204 9.939005 8.087348 5.699874 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521031 0.000000 44 H 4.460323 5.965938 4.524013 0.000000 45 H 4.538979 7.172947 6.080320 1.773375 0.000000 46 H 3.519524 6.445638 6.091332 4.761700 4.401854 47 H 4.914018 6.919828 6.017097 4.919072 4.847800 48 H 3.562762 5.182936 4.587413 4.429213 4.751765 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327632 0.0729501 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5810043080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5385535306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000007 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2956 903. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2359 1321. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 4 cycles NFock= 4 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 -0.000000307 0.000000661 0.000000184 2 9 0.000000253 0.000001089 0.000000681 3 9 -0.000000390 0.000000896 0.000000181 4 8 -0.000000217 -0.000000018 0.000000047 5 7 0.000000166 -0.000000537 0.000000619 6 7 -0.000000137 -0.000000724 0.000001118 7 7 -0.000000054 -0.000000281 0.000000843 8 7 0.000000540 -0.000000133 0.000000131 9 7 0.000000004 -0.000002366 -0.000001259 10 6 0.000000607 -0.000000230 -0.000000659 11 6 0.000001408 0.000000365 0.000000720 12 6 0.000000752 0.000000217 0.000000370 13 6 0.000000044 0.000000325 0.000000465 14 6 -0.000000236 0.000000522 -0.000000103 15 6 -0.000000725 0.000000841 -0.000000251 16 6 -0.000000381 -0.000000031 0.000000637 17 6 0.000000027 -0.000000341 -0.000000187 18 6 0.000000293 0.000000039 -0.000000860 19 6 0.000000015 -0.000001265 -0.000000459 20 6 -0.000000065 -0.000000746 -0.000000810 21 6 -0.000000096 -0.000000699 -0.000000455 22 6 -0.000000212 -0.000001340 -0.000000440 23 6 -0.000000084 -0.000001797 -0.000001256 24 6 -0.000000419 -0.000001092 -0.000001067 25 6 -0.000000389 -0.000000784 -0.000000911 26 6 -0.000000103 0.000000591 0.000000075 27 6 -0.000000347 0.000000555 0.000000543 28 6 0.000000287 0.000000880 -0.000000189 29 6 -0.000000332 0.000001172 0.000000374 30 6 -0.000000106 0.000001096 0.000001065 31 6 0.000000057 0.000001101 0.000000245 32 1 0.000000569 -0.000000805 0.000000447 33 1 0.000000646 0.000000379 0.000000895 34 1 -0.000000145 0.000000044 -0.000000493 35 1 0.000000024 0.000000814 0.000000255 36 1 -0.000000132 -0.000000341 0.000000097 37 1 0.000000106 -0.000000845 -0.000000323 38 1 0.000000156 -0.000001486 -0.000000536 39 1 -0.000000352 -0.000001183 -0.000000997 40 1 -0.000000389 -0.000000510 -0.000000557 41 1 -0.000000159 0.000000372 -0.000000035 42 1 -0.000000088 0.000001361 0.000000495 43 1 0.000000175 0.000001426 0.000000921 44 1 0.000000344 0.000000494 0.000000658 45 1 0.000000448 -0.000000138 0.000000323 46 1 -0.000000214 0.000000494 -0.000000316 47 1 -0.000000422 0.000000971 -0.000000187 48 1 -0.000000418 0.000000992 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000904 RMS 0.000000174 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 22 23 24 25 26 27 28 29 30 21 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= 5.87D-11 DEPred=-2.47D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00274 0.00497 0.00703 0.00785 Eigenvalues --- 0.00843 0.00916 0.01027 0.01315 0.01517 Eigenvalues --- 0.01683 0.01736 0.01871 0.01966 0.02043 Eigenvalues --- 0.02076 0.02116 0.02141 0.02160 0.02177 Eigenvalues --- 0.02194 0.02217 0.02243 0.02263 0.02318 Eigenvalues --- 0.02328 0.02467 0.02502 0.02677 0.02783 Eigenvalues --- 0.03029 0.03378 0.03799 0.04091 0.04695 Eigenvalues --- 0.04899 0.05117 0.05344 0.05454 0.05579 Eigenvalues --- 0.05866 0.05957 0.06195 0.07042 0.07404 Eigenvalues --- 0.07792 0.08466 0.08821 0.09410 0.11311 Eigenvalues --- 0.12546 0.12733 0.14044 0.14574 0.14908 Eigenvalues --- 0.15194 0.15404 0.15470 0.15832 0.15884 Eigenvalues --- 0.15979 0.16025 0.16038 0.16817 0.17360 Eigenvalues --- 0.18422 0.18809 0.19883 0.20473 0.21198 Eigenvalues --- 0.21333 0.21779 0.22009 0.22576 0.22899 Eigenvalues --- 0.23100 0.23246 0.23838 0.24469 0.24544 Eigenvalues --- 0.24857 0.24978 0.26214 0.27433 0.28241 Eigenvalues --- 0.28447 0.29804 0.30268 0.31239 0.31850 Eigenvalues --- 0.32523 0.33807 0.34204 0.34334 0.34466 Eigenvalues --- 0.34537 0.34772 0.34844 0.35085 0.35418 Eigenvalues --- 0.35456 0.35527 0.35540 0.35688 0.35756 Eigenvalues --- 0.35848 0.36072 0.36239 0.36526 0.37662 Eigenvalues --- 0.38332 0.39388 0.40227 0.41205 0.42269 Eigenvalues --- 0.43342 0.44121 0.44986 0.45332 0.45667 Eigenvalues --- 0.46699 0.47131 0.47211 0.47751 0.48307 Eigenvalues --- 0.48861 0.49958 0.51116 0.51287 0.51784 Eigenvalues --- 0.52065 0.53466 0.55255 0.56780 0.60195 Eigenvalues --- 0.63928 0.66894 1.26889 Eigenvalue 1 is 7.97D-07 Eigenvector: A84 D63 D65 D67 D57 1 0.24805 -0.23480 -0.22643 -0.22046 0.21428 D59 D58 D60 D62 D61 1 0.20575 0.20154 0.20028 0.19175 0.18754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 98 97 96 95 94 RFO step: Lambda=-1.55620523D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05835 -0.05518 0.23655 0.52663 0.23366 Iteration 1 RMS(Cart)= 0.00001400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 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=-3.701317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989276 7.925532 6.668346 2 9 0 -2.028223 10.802314 2.837151 3 9 0 2.391098 9.503487 -0.018395 4 8 0 1.075348 8.397853 4.446933 5 7 0 1.119896 11.156105 5.091823 6 7 0 2.129511 10.893413 5.951691 7 7 0 2.733819 12.507397 4.485915 8 7 0 -0.506217 7.357887 6.483817 9 7 0 3.781037 4.284489 11.992084 10 6 0 3.068741 11.728252 5.548405 11 6 0 1.501770 12.113260 4.226163 12 6 0 -0.106909 10.393141 5.136784 13 6 0 -0.065871 9.168159 4.181990 14 6 0 -1.361322 8.310570 4.364279 15 6 0 -1.360263 7.093015 3.428843 16 6 0 -1.492471 7.854039 5.793649 17 6 0 -2.205981 7.239924 8.036166 18 6 0 -0.887113 7.011704 7.763654 19 6 0 2.993958 4.749295 11.278841 20 6 0 0.112627 6.436718 8.682845 21 6 0 -0.104858 6.412621 10.065340 22 6 0 0.834259 5.857781 10.919754 23 6 0 2.016931 5.323378 10.396755 24 6 0 2.249907 5.351666 9.017937 25 6 0 1.301827 5.905310 8.171682 26 6 0 0.050679 9.656701 2.740780 27 6 0 1.176477 9.341453 1.982418 28 6 0 1.295301 9.822035 0.688305 29 6 0 0.326973 10.619189 0.100286 30 6 0 -0.801755 10.940562 0.845824 31 6 0 -0.918481 10.458271 2.137929 32 1 0 4.028430 11.781745 6.042066 33 1 0 0.857899 12.485130 3.442043 34 1 0 0.938952 7.978512 5.313692 35 1 0 -2.220446 8.942269 4.126657 36 1 0 -2.753898 7.027044 8.941796 37 1 0 -1.006087 6.846780 10.484552 38 1 0 0.661416 5.844365 11.989762 39 1 0 3.168361 4.939383 8.616012 40 1 0 1.476638 5.924632 7.102464 41 1 0 1.956728 8.728769 2.413411 42 1 0 0.456133 10.978323 -0.913420 43 1 0 -1.591107 11.560462 0.437694 44 1 0 -0.943927 11.045956 4.885530 45 1 0 -0.221632 10.056376 6.167672 46 1 0 -0.473685 6.482280 3.610612 47 1 0 -2.250306 6.481988 3.596804 48 1 0 -1.354248 7.413471 2.384618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886467 0.000000 3 F 8.726446 5.419547 0.000000 4 O 4.656063 4.243229 4.784640 0.000000 5 N 5.459608 3.888363 5.519187 2.832988 0.000000 6 N 5.960192 5.195711 6.135328 3.098932 1.351925 7 N 7.649203 5.320035 5.424919 4.431749 2.190402 8 N 2.553792 5.242019 7.434836 2.780606 4.359857 9 N 9.350750 12.650785 13.168960 9.009430 10.095266 10 C 7.239787 5.846991 6.033079 4.034652 2.081782 11 C 6.608389 4.013575 5.061432 3.746309 1.345861 12 C 4.091798 3.024432 5.797189 2.419670 1.445401 13 C 4.033904 2.886153 4.877743 1.402123 2.487120 14 C 2.847316 2.997611 5.891650 2.439633 3.844845 15 C 3.720369 3.815124 5.636181 2.944709 5.042359 16 C 1.735116 4.209541 7.182106 2.950097 4.268567 17 C 1.718878 6.304917 9.546350 4.999051 5.921747 18 C 2.540447 6.319913 8.804314 4.095522 5.323798 19 C 8.194159 11.537915 12.271648 7.979223 9.101567 20 C 3.987051 7.603540 9.503057 4.766113 6.015201 21 C 4.706202 8.672685 10.838126 6.074581 6.981156 22 C 6.080253 9.898015 11.634347 6.957550 7.881536 23 C 6.762717 10.174951 11.228921 6.763088 7.935218 24 C 6.292408 9.285154 9.945494 5.617199 7.098085 25 C 4.975428 7.970390 9.011701 4.487518 6.090113 26 C 5.259662 2.375616 3.621337 2.354911 2.986442 27 C 6.427772 3.624195 2.346234 2.640917 3.600633 28 C 7.597052 4.077290 1.342263 4.025414 4.604506 29 C 7.835350 3.615372 2.349359 4.938395 5.082563 30 C 6.912121 2.342801 3.606434 4.791333 4.665587 31 C 5.588169 1.356025 4.063823 3.681328 3.656151 32 H 8.031862 6.921980 6.678361 4.766117 3.123133 33 H 6.782309 3.395212 4.818249 4.214608 2.134648 34 H 4.155583 4.786569 5.732838 0.972482 3.190464 35 H 2.843420 2.271463 6.225975 3.355774 4.121953 36 H 2.455862 7.214289 10.624913 6.061850 6.846731 37 H 4.433979 8.670280 11.353892 6.571989 7.222992 38 H 6.780581 10.751080 12.671891 7.974078 8.718162 39 H 7.115263 9.735178 9.797355 5.807145 7.433959 40 H 4.912886 7.366732 8.021912 3.650986 5.615893 41 H 6.573630 4.512093 2.588928 2.240881 3.710274 42 H 8.869811 4.502198 2.592354 5.981274 6.044430 43 H 7.347695 2.554066 4.505233 5.760736 5.401292 44 H 4.135085 2.330433 6.127812 3.358911 2.077030 45 H 3.528601 3.861679 6.737913 2.719154 2.041213 46 H 4.214370 4.655914 5.523076 2.601606 5.155398 47 H 3.473365 4.392222 6.613755 3.931060 5.953210 48 H 4.613659 3.484722 4.916326 3.335429 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441865 6.403663 0.000000 9 N 9.104492 11.182820 7.626751 0.000000 10 C 1.319753 1.359458 5.723234 9.871067 0.000000 11 C 2.204435 1.319379 5.634056 11.260296 2.086134 12 C 2.432266 3.600478 3.344654 9.971304 3.469396 13 C 3.305759 4.368197 2.961317 9.982310 4.271646 14 C 4.623513 5.865009 2.476136 10.041743 5.719105 15 C 5.743371 6.869821 3.183146 10.375447 6.752336 16 C 4.730912 6.420704 1.301997 8.886630 5.989518 17 C 6.040654 8.046873 2.304973 7.760688 7.359126 18 C 5.239360 7.352371 1.379460 6.863596 6.542319 19 C 8.177774 10.315021 6.484461 1.159420 9.030467 20 C 5.602603 7.831859 2.463178 5.388914 6.823757 21 C 6.480124 8.736954 3.725846 4.831301 7.663574 22 C 7.191448 9.445634 4.870804 3.508368 8.264789 23 C 7.127171 9.330707 5.081002 2.595465 8.101556 24 C 6.334613 8.483978 4.247694 3.511236 7.305408 25 C 5.522191 7.695650 2.868430 4.834152 6.626479 26 C 4.020068 4.286164 4.427754 11.329734 4.613326 27 C 4.367148 4.326201 5.198902 11.513038 4.689748 28 C 5.435714 4.868505 6.550225 12.830383 5.513558 29 C 6.128889 5.347147 7.216631 13.909488 6.199138 30 C 5.887649 5.310886 6.686543 13.767513 6.141291 31 C 4.901467 4.801172 5.354351 12.542146 5.398346 32 H 2.098380 2.150394 6.350487 9.574591 1.080539 33 H 3.232475 2.146914 6.115703 12.202396 3.146022 34 H 3.212650 4.941413 1.960327 8.143966 4.318754 35 H 5.104883 6.114240 3.317386 10.935157 6.144800 36 H 6.909213 8.944506 3.347117 7.715650 8.217030 37 H 6.837693 9.056110 4.064109 5.635118 8.049754 38 H 8.006653 10.246881 5.828341 3.487873 9.050217 39 H 6.605171 8.632575 4.888551 3.493154 7.450427 40 H 5.141917 7.194417 2.523620 5.648780 6.215456 41 H 4.151501 4.379175 4.951123 10.715909 4.479024 42 H 7.066623 6.056298 8.291730 14.913566 7.010228 43 H 6.685216 5.999147 7.442730 14.673230 6.918216 44 H 3.256683 3.977601 4.043262 10.887876 4.123886 45 H 2.505025 4.191718 2.731809 9.124683 3.742354 46 H 5.631640 6.881589 3.003839 9.653084 6.619973 47 H 6.647478 7.870043 3.484808 10.568200 7.721677 48 H 6.080344 6.861183 4.186368 11.334245 6.941882 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336625 1.553672 0.000000 14 C 4.762019 2.550965 1.564251 0.000000 15 C 5.833508 3.921580 2.559083 1.535409 0.000000 16 C 5.437229 2.966192 2.521814 1.506227 2.487759 17 C 7.212000 4.770251 4.811739 3.916948 4.686603 18 C 6.651803 4.352388 4.260640 3.669834 4.361316 19 C 10.305090 8.899058 8.902483 8.914164 9.277647 20 C 7.349481 5.317521 5.267858 4.932936 5.495878 21 C 8.317123 6.335235 6.496793 6.138649 6.788378 22 C 9.185900 7.409320 7.560840 7.335598 7.902878 23 C 9.189347 7.607923 7.598928 7.531711 7.942849 24 C 8.321055 6.784865 6.581401 6.591860 6.877761 25 C 7.358379 5.597836 5.332394 5.232012 5.567036 26 C 3.216630 2.511576 1.526219 2.538024 3.006106 27 C 3.580939 3.564148 2.532109 3.629932 3.685467 28 C 4.220045 4.699076 3.806071 4.780686 4.691494 29 C 4.542605 5.060204 4.349727 5.134365 5.134195 30 C 4.255366 4.381189 3.848758 4.428261 4.667712 31 C 3.599629 3.107414 2.563107 3.124958 3.631332 32 H 3.129124 4.455197 5.201347 6.626723 7.605994 33 H 1.080602 2.859968 3.521813 4.816888 5.830550 34 H 4.312264 2.637339 1.925014 2.510560 3.102121 35 H 4.890805 2.755435 2.167090 1.092521 2.155598 36 H 8.137413 5.728462 5.870742 4.953823 5.686758 37 H 8.555267 6.479492 6.781968 6.302905 7.068883 38 H 10.013926 8.261053 8.516916 8.265690 8.884574 39 H 8.573961 7.250923 6.928445 7.068250 7.214796 40 H 6.824431 5.132163 4.629144 4.609162 4.786295 41 H 3.866243 3.800723 2.722470 3.871722 3.835260 42 H 5.366261 6.104460 5.432531 6.186611 6.103291 43 H 4.921785 5.064280 4.697788 5.102223 5.381296 44 H 2.748697 1.090823 2.189079 2.815716 4.233322 45 H 3.312150 1.090551 2.180853 2.756621 4.192752 46 H 5.999105 4.214091 2.776101 2.167616 1.091814 47 H 6.795984 4.718348 3.511370 2.173251 1.092585 48 H 5.799668 4.243667 2.823012 2.173452 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226411 1.365928 0.000000 19 C 7.736590 6.614949 5.704187 0.000000 20 C 3.596192 2.537573 1.474788 4.229499 0.000000 21 C 4.717044 3.035901 2.503713 3.720470 1.399704 22 C 5.972912 4.412308 3.775662 2.453974 2.420678 23 C 6.317336 5.203702 4.268153 1.436047 2.793454 24 C 5.537445 4.938049 3.764286 2.455229 2.420246 25 C 4.154599 3.755566 2.486374 3.722112 1.399243 26 C 3.866641 6.242951 5.753671 10.278328 6.758718 27 C 4.884789 7.246055 6.565731 10.526853 7.380040 28 C 6.140783 8.539164 7.919688 11.864973 8.761949 29 C 6.585652 8.989631 8.556586 12.904595 9.549834 30 C 5.872366 8.207776 7.956104 12.711690 9.085131 31 C 4.525017 6.841389 6.597620 11.465420 7.750613 32 H 6.780040 7.966960 7.062558 8.828891 7.132780 33 H 5.700990 7.616135 7.188865 11.217009 8.037707 34 H 2.481466 4.224687 3.204926 7.087588 3.796201 35 H 2.119682 4.264088 4.328118 9.794119 5.699111 36 H 3.490838 1.079675 2.207519 6.609673 2.938112 37 H 4.822417 2.754796 2.728486 4.585924 2.160050 38 H 6.860746 5.079417 4.649797 2.673077 3.404079 39 H 6.179345 5.874714 4.633346 2.675296 3.403526 40 H 3.775079 4.020383 2.684440 4.596282 2.149503 41 H 4.907967 7.152634 6.297686 9.772815 6.925317 42 H 7.651339 10.057712 9.634833 13.924532 10.622264 43 H 6.514104 8.762528 8.651965 13.599460 9.855861 44 H 3.363616 5.099526 4.956008 9.799454 6.064733 45 H 2.570061 3.919351 3.501436 8.039228 4.420380 46 H 2.772238 4.812525 4.207015 8.592411 5.106210 47 H 2.698697 4.503817 4.416054 9.461407 5.608326 48 H 3.440160 5.718003 5.414210 10.252412 6.540140 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407960 1.399224 0.000000 24 C 2.787041 2.424278 1.398648 0.000000 25 C 2.412897 2.787971 2.408520 1.386191 0.000000 26 C 8.012330 9.052150 9.014311 7.922918 6.718110 27 C 8.692152 9.598389 9.362284 8.158994 7.080239 28 C 10.075382 10.982277 10.724396 9.501486 8.446402 29 C 10.825156 11.831705 11.701233 10.534181 9.397788 30 C 10.295018 11.401547 11.433198 10.360107 9.134933 31 C 8.937176 10.067624 10.158345 9.135130 7.878159 32 H 7.880248 8.311915 8.044872 7.305127 6.819247 33 H 9.037164 9.991921 10.049979 9.160491 8.115454 34 H 5.110745 5.994698 5.835178 4.726559 3.549359 35 H 6.792848 8.061728 8.388436 7.536651 6.163745 36 H 2.942326 4.260794 5.270692 5.277382 4.277882 37 H 1.084641 2.134102 3.386310 3.871411 3.400324 38 H 2.147904 1.083961 2.155579 3.405555 3.871897 39 H 3.871039 3.405689 2.155062 1.084010 2.148113 40 H 3.393803 3.871541 3.392017 2.143659 1.083586 41 H 8.256313 9.047673 8.679521 7.423647 6.446588 42 H 11.903509 12.899107 12.741058 11.554599 10.439815 43 H 11.018202 12.176886 12.292358 11.266016 10.008216 44 H 7.000162 8.154199 8.478690 7.726726 6.501419 45 H 5.336892 6.428483 6.730348 6.030491 4.854723 46 H 6.465632 7.451461 7.321062 6.159172 4.928356 47 H 6.815403 7.970557 8.111166 7.135701 5.820628 48 H 7.845774 8.947530 8.940228 7.825721 6.543653 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406049 1.385570 0.000000 29 C 2.823992 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394709 2.379141 2.721587 2.393541 1.384112 32 H 5.588990 5.528960 6.322437 7.096271 7.144172 33 H 3.023803 3.480618 3.855706 3.864060 3.446809 34 H 3.197691 3.607133 4.991969 5.875993 5.636101 35 H 2.754828 4.036854 4.995671 5.051046 4.095085 36 H 7.296119 8.320894 9.608751 10.028338 9.201698 37 H 8.305325 9.125418 10.493568 11.128391 10.474057 38 H 10.022504 10.613287 11.997775 12.816803 12.340966 39 H 8.154225 8.206728 9.497219 10.623147 10.590173 40 H 5.914896 6.162762 7.507600 8.508295 8.336436 41 H 2.145053 1.081632 2.146790 3.402989 3.867632 42 H 3.906950 3.403545 2.146329 1.083171 2.163018 43 H 3.409395 3.869069 3.378800 2.163070 1.083478 44 H 2.742120 3.978630 4.912109 4.969494 4.043580 45 H 3.460850 4.470142 5.690295 6.118079 5.425900 46 H 3.332944 3.680886 4.777358 5.484292 5.256231 47 H 4.013242 4.746117 5.673324 5.998703 5.435538 48 H 2.670722 3.206782 3.962167 4.280340 3.887609 31 32 33 34 35 31 C 0.000000 32 H 6.439394 0.000000 33 H 2.994060 4.160185 0.000000 34 H 4.436748 4.953785 4.880496 0.000000 35 H 2.819293 7.125999 4.743075 3.509939 0.000000 36 H 7.838028 8.775853 8.548863 5.263609 5.209436 37 H 9.094869 8.332822 9.212077 5.639308 6.803570 38 H 10.992853 9.053418 10.825981 7.014380 8.929197 39 H 9.440654 7.360899 9.436444 5.011176 8.075682 40 H 7.137022 6.476254 7.538014 2.776191 5.624054 41 H 3.366585 5.174915 4.046697 3.163918 4.519909 42 H 3.386850 7.860380 4.626223 6.928846 6.059040 43 H 2.134960 7.939594 3.984815 6.557966 4.567215 44 H 2.809863 5.157838 2.720561 3.624606 2.575050 45 H 4.109251 4.588650 3.807004 2.528588 3.066305 46 H 4.263231 7.366501 6.151076 2.671093 3.060887 47 H 4.439921 8.572588 6.761849 3.919012 2.516867 48 H 3.085702 7.837855 5.633247 3.762648 2.474313 36 37 38 39 40 36 H 0.000000 37 H 2.338255 0.000000 38 H 4.727917 2.459890 0.000000 39 H 6.287894 4.955363 4.299530 0.000000 40 H 4.742983 4.295672 4.955474 2.474564 0.000000 41 H 8.228346 8.801333 10.084846 7.368837 5.484605 42 H 11.092438 12.211531 13.888549 11.603234 9.530772 43 H 9.706890 11.113074 13.084262 11.548857 9.251638 44 H 5.990071 6.998999 8.950072 8.253341 6.082918 45 H 4.825453 5.436206 7.239997 6.608331 4.563910 46 H 5.823887 6.904155 8.479714 6.379581 4.038287 47 H 5.396260 7.008725 8.906539 7.545464 5.146883 48 H 6.716020 8.127194 9.939004 8.087359 5.699880 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950665 2.521029 0.000000 44 H 4.460327 5.965950 4.524025 0.000000 45 H 4.538972 7.172950 6.080327 1.773376 0.000000 46 H 3.519504 6.445606 6.091304 4.761689 4.401846 47 H 4.914019 6.919824 6.017094 4.919069 4.847796 48 H 3.562780 5.182925 4.587391 4.429207 4.751765 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773576 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729501 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5804004426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5379496690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000021 -0.000003 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3634 725. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3123 1644. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000000789 -0.000000180 2 9 -0.000000005 0.000001046 0.000000726 3 9 -0.000000522 0.000000772 -0.000000033 4 8 -0.000001140 0.000000424 0.000000938 5 7 0.000000903 0.000000544 0.000000621 6 7 0.000000135 -0.000000856 0.000000015 7 7 0.000000652 0.000000021 0.000000217 8 7 -0.000001014 0.000000419 -0.000000557 9 7 -0.000000057 -0.000002407 -0.000001837 10 6 0.000000017 -0.000000370 0.000000581 11 6 0.000000604 0.000000167 0.000001011 12 6 0.000001008 -0.000000233 0.000000756 13 6 -0.000000293 0.000000106 -0.000000494 14 6 0.000000029 0.000001296 0.000000596 15 6 -0.000000282 0.000000276 -0.000000665 16 6 0.000000476 -0.000000103 -0.000000757 17 6 0.000000121 -0.000000099 -0.000000303 18 6 0.000000272 -0.000000942 0.000000408 19 6 -0.000000818 -0.000001318 -0.000000463 20 6 0.000000034 -0.000000590 -0.000000380 21 6 0.000000208 -0.000001373 -0.000000737 22 6 0.000000662 -0.000001320 -0.000000867 23 6 0.000000360 -0.000001458 -0.000000603 24 6 -0.000000603 -0.000001022 -0.000000422 25 6 -0.000000543 -0.000000505 -0.000000375 26 6 -0.000000009 0.000000765 -0.000000573 27 6 -0.000001005 0.000000916 0.000000460 28 6 0.000000091 0.000000795 0.000000609 29 6 0.000000002 0.000001168 0.000000556 30 6 -0.000000203 0.000001317 0.000000837 31 6 0.000001012 0.000000355 0.000000854 32 1 0.000000777 -0.000000903 0.000000480 33 1 0.000000683 0.000000196 0.000000809 34 1 0.000000381 -0.000000048 -0.000000339 35 1 0.000000157 0.000000711 0.000000348 36 1 0.000000229 -0.000000094 -0.000000214 37 1 0.000000165 -0.000000780 -0.000000336 38 1 0.000000169 -0.000001655 -0.000000701 39 1 -0.000000350 -0.000001227 -0.000000958 40 1 -0.000000463 -0.000000440 -0.000000621 41 1 -0.000000364 0.000000556 -0.000000096 42 1 0.000000033 0.000001441 0.000000350 43 1 -0.000000090 0.000001548 0.000000749 44 1 0.000000513 0.000000149 0.000000668 45 1 0.000000020 -0.000000055 0.000000531 46 1 -0.000000807 0.000000559 -0.000000432 47 1 -0.000000641 0.000000621 -0.000000305 48 1 -0.000000409 0.000000843 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002407 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001352 RMS 0.000000264 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 DE= -1.13D-10 DEPred=-3.70D-11 R= 3.06D+00 Trust test= 3.06D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00346 0.00524 0.00653 0.00773 Eigenvalues --- 0.00919 0.00951 0.01089 0.01379 0.01575 Eigenvalues --- 0.01626 0.01847 0.01891 0.01963 0.02032 Eigenvalues --- 0.02097 0.02104 0.02140 0.02155 0.02174 Eigenvalues --- 0.02191 0.02208 0.02243 0.02247 0.02285 Eigenvalues --- 0.02364 0.02474 0.02609 0.02700 0.02778 Eigenvalues --- 0.03034 0.03368 0.03718 0.03848 0.04344 Eigenvalues --- 0.04989 0.05245 0.05344 0.05525 0.05754 Eigenvalues --- 0.05800 0.06064 0.06230 0.06860 0.07188 Eigenvalues --- 0.07860 0.08335 0.08827 0.09397 0.11362 Eigenvalues --- 0.12472 0.12862 0.13998 0.14408 0.14951 Eigenvalues --- 0.15352 0.15483 0.15643 0.15776 0.15872 Eigenvalues --- 0.15988 0.16001 0.16037 0.17046 0.17622 Eigenvalues --- 0.18496 0.19109 0.19908 0.20280 0.20948 Eigenvalues --- 0.21196 0.21940 0.22047 0.22239 0.22990 Eigenvalues --- 0.23184 0.23452 0.23831 0.24565 0.24715 Eigenvalues --- 0.24958 0.25360 0.26314 0.27530 0.28383 Eigenvalues --- 0.29536 0.30098 0.30332 0.31439 0.32183 Eigenvalues --- 0.32805 0.33816 0.34198 0.34358 0.34456 Eigenvalues --- 0.34673 0.34788 0.34886 0.35321 0.35446 Eigenvalues --- 0.35511 0.35548 0.35623 0.35698 0.35769 Eigenvalues --- 0.36060 0.36105 0.36457 0.36859 0.37320 Eigenvalues --- 0.38234 0.39321 0.40122 0.40704 0.42469 Eigenvalues --- 0.43254 0.43942 0.44910 0.45401 0.45674 Eigenvalues --- 0.46409 0.47101 0.47453 0.47750 0.48342 Eigenvalues --- 0.49222 0.50792 0.51024 0.51376 0.51892 Eigenvalues --- 0.52078 0.53530 0.55112 0.55915 0.60112 Eigenvalues --- 0.63695 0.67458 1.26611 Eigenvalue 1 is 4.88D-06 Eigenvector: A84 D60 D54 D61 D57 1 -0.29983 0.28016 0.27180 0.26376 0.25720 D55 D62 D58 D56 D59 1 0.25541 0.24186 0.24080 0.23351 0.21890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 99 98 97 96 95 RFO step: Lambda=-4.31312075D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03200 0.10632 0.12467 0.42974 0.30726 Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00001 0.00000 0.00001 3.13984 D90 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00001 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13980 0.00000 -0.00001 0.00000 0.00000 3.13979 D94 0.00056 0.00000 -0.00001 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00001 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.892096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989273 7.925547 6.668343 2 9 0 -2.028225 10.802314 2.837149 3 9 0 2.391094 9.503483 -0.018396 4 8 0 1.075346 8.397855 4.446935 5 7 0 1.119889 11.156101 5.091829 6 7 0 2.129498 10.893406 5.951702 7 7 0 2.733819 12.507390 4.485931 8 7 0 -0.506219 7.357884 6.483811 9 7 0 3.781046 4.284467 11.992060 10 6 0 3.068733 11.728243 5.548423 11 6 0 1.501771 12.113255 4.226172 12 6 0 -0.106916 10.393138 5.136783 13 6 0 -0.065874 9.168158 4.181988 14 6 0 -1.361322 8.310564 4.364273 15 6 0 -1.360257 7.093005 3.428840 16 6 0 -1.492472 7.854037 5.793643 17 6 0 -2.205978 7.239940 8.036164 18 6 0 -0.887112 7.011711 7.763653 19 6 0 2.993959 4.749291 11.278837 20 6 0 0.112628 6.436726 8.682845 21 6 0 -0.104852 6.412632 10.065340 22 6 0 0.834265 5.857792 10.919753 23 6 0 2.016934 5.323382 10.396754 24 6 0 2.249906 5.351668 9.017936 25 6 0 1.301827 5.905315 8.171681 26 6 0 0.050677 9.656701 2.740778 27 6 0 1.176474 9.341453 1.982418 28 6 0 1.295299 9.822035 0.688306 29 6 0 0.326973 10.619191 0.100287 30 6 0 -0.801755 10.940565 0.845825 31 6 0 -0.918482 10.458271 2.137929 32 1 0 4.028419 11.781733 6.042089 33 1 0 0.857907 12.485124 3.442045 34 1 0 0.938955 7.978517 5.313695 35 1 0 -2.220446 8.942261 4.126648 36 1 0 -2.753895 7.027070 8.941797 37 1 0 -1.006078 6.846796 10.484553 38 1 0 0.661425 5.844378 11.989762 39 1 0 3.168357 4.939381 8.616009 40 1 0 1.476635 5.924635 7.102463 41 1 0 1.956725 8.728770 2.413412 42 1 0 0.456135 10.978326 -0.913419 43 1 0 -1.591107 11.560466 0.437695 44 1 0 -0.943931 11.045953 4.885524 45 1 0 -0.221647 10.056373 6.167670 46 1 0 -0.473682 6.482269 3.610618 47 1 0 -2.250303 6.481980 3.596795 48 1 0 -1.354233 7.413457 2.384614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886456 0.000000 3 F 8.726438 5.419546 0.000000 4 O 4.656056 4.243228 4.784641 0.000000 5 N 5.459587 3.888363 5.519195 2.832983 0.000000 6 N 5.960166 5.195710 6.135340 3.098925 1.351925 7 N 7.649182 5.320040 5.424931 4.431741 2.190402 8 N 2.553792 5.242017 7.434832 2.780602 4.359851 9 N 9.350756 12.650784 13.168947 9.009422 10.095261 10 C 7.239762 5.846993 6.033095 4.034644 2.081782 11 C 6.608372 4.013580 5.061439 3.746301 1.345860 12 C 4.091780 3.024429 5.797190 2.419667 1.445401 13 C 4.033895 2.886153 4.877742 1.402122 2.487120 14 C 2.847315 2.997613 5.891644 2.439632 3.844844 15 C 3.720376 3.815134 5.636176 2.944709 5.042361 16 C 1.735116 4.209540 7.182100 2.950093 4.268560 17 C 1.718878 6.304908 9.546342 4.999042 5.921725 18 C 2.540449 6.319909 8.804309 4.095516 5.323783 19 C 8.194164 11.537916 12.271645 7.979222 9.101562 20 C 3.987053 7.603536 9.503052 4.766107 6.015186 21 C 4.706207 8.672682 10.838120 6.074574 6.981139 22 C 6.080259 9.898012 11.634342 6.957544 7.881521 23 C 6.762722 10.174951 11.228918 6.763085 7.935208 24 C 6.292411 9.285153 9.945491 5.617196 7.098077 25 C 4.975429 7.970387 9.011697 4.487514 6.090102 26 C 5.259653 2.375616 3.621336 2.354912 2.986446 27 C 6.427763 3.624193 2.346234 2.640918 3.600637 28 C 7.597044 4.077289 1.342263 4.025415 4.604510 29 C 7.835341 3.615371 2.349358 4.938395 5.082567 30 C 6.912112 2.342801 3.606434 4.791333 4.665589 31 C 5.588159 1.356026 4.063822 3.681327 3.656153 32 H 8.031835 6.921982 6.678378 4.766108 3.123132 33 H 6.782296 3.395218 4.818247 4.214600 2.134648 34 H 4.155581 4.786572 5.732838 0.972481 3.190455 35 H 2.843417 2.271465 6.225967 3.355772 4.121954 36 H 2.455862 7.214277 10.624905 6.061841 6.846704 37 H 4.433985 8.670277 11.353886 6.571982 7.222972 38 H 6.780587 10.751077 12.671885 7.974071 8.718146 39 H 7.115265 9.735177 9.797353 5.807144 7.433954 40 H 4.912886 7.366729 8.021909 3.650983 5.615884 41 H 6.573621 4.512091 2.588929 2.240881 3.710276 42 H 8.869804 4.502198 2.592353 5.981275 6.044434 43 H 7.347686 2.554065 4.505233 5.760737 5.401294 44 H 4.135070 2.330427 6.127809 3.358908 2.077029 45 H 3.528576 3.861673 6.737917 2.719154 2.041214 46 H 4.214372 4.655926 5.523081 2.601612 5.155402 47 H 3.473380 4.392228 6.613748 3.931063 5.953212 48 H 4.613668 3.484739 4.916314 3.335425 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441853 6.403654 0.000000 9 N 9.104483 11.182805 7.626751 0.000000 10 C 1.319754 1.359458 5.723222 9.871051 0.000000 11 C 2.204434 1.319378 5.634050 11.260286 2.086133 12 C 2.432264 3.600478 3.344652 9.971305 3.469395 13 C 3.305757 4.368196 2.961315 9.982307 4.271644 14 C 4.623508 5.865008 2.476135 10.041740 5.719102 15 C 5.743368 6.869822 3.183142 10.375434 6.752334 16 C 4.730900 6.420696 1.301997 8.886630 5.989507 17 C 6.040625 8.046849 2.304972 7.760695 7.359097 18 C 5.239338 7.352353 1.379460 6.863598 6.542296 19 C 8.177763 10.315006 6.484464 1.159420 9.030449 20 C 5.602579 7.831838 2.463179 5.388916 6.823731 21 C 6.480098 8.736929 3.725848 4.831308 7.663544 22 C 7.191423 9.445609 4.870807 3.508377 8.264759 23 C 7.127154 9.330687 5.081005 2.595465 8.101533 24 C 6.334599 8.483960 4.247695 3.511228 7.305389 25 C 5.522173 7.695632 2.868430 4.834146 6.626457 26 C 4.020071 4.286168 4.427752 11.329729 4.613331 27 C 4.367154 4.326205 5.198898 11.513029 4.689755 28 C 5.435721 4.868513 6.550221 12.830372 5.513568 29 C 6.128895 5.347156 7.216628 13.909480 6.199148 30 C 5.887652 5.310894 6.686541 13.767507 6.141298 31 C 4.901468 4.801177 5.354349 12.542142 5.398350 32 H 2.098379 2.150394 6.350473 9.574568 1.080539 33 H 3.232474 2.146914 6.115699 12.202388 3.146021 34 H 3.212635 4.941398 1.960328 8.143957 4.318738 35 H 5.104881 6.114244 3.317386 10.935157 6.144799 36 H 6.909179 8.944476 3.347115 7.715661 8.216996 37 H 6.837663 9.056082 4.064112 5.635127 8.049720 38 H 8.006628 10.246855 5.828343 3.487888 9.050185 39 H 6.605163 8.632562 4.888551 3.493139 7.450414 40 H 5.141903 7.194401 2.523617 5.648771 6.215439 41 H 4.151505 4.379175 4.951118 10.715898 4.479028 42 H 7.066629 6.056307 8.291727 14.913557 7.010239 43 H 6.685219 5.999155 7.442728 14.673225 6.918222 44 H 3.256682 3.977602 4.043262 10.887881 4.123885 45 H 2.505025 4.191719 2.731807 9.124690 3.742355 46 H 5.631639 6.881593 3.003830 9.653062 6.619973 47 H 6.647475 7.870044 3.484810 10.568193 7.721676 48 H 6.080341 6.861184 4.186363 11.334226 6.941880 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336625 1.553672 0.000000 14 C 4.762020 2.550965 1.564250 0.000000 15 C 5.833511 3.921583 2.559085 1.535411 0.000000 16 C 5.437224 2.966187 2.521810 1.506226 2.487758 17 C 7.211980 4.770234 4.811730 3.916946 4.686606 18 C 6.651789 4.352379 4.260636 3.669833 4.361316 19 C 10.305081 8.899059 8.902485 8.914165 9.277643 20 C 7.349465 5.317513 5.267855 4.932936 5.495877 21 C 8.317105 6.335227 6.496790 6.138650 6.788379 22 C 9.185882 7.409314 7.560837 7.335600 7.902877 23 C 9.189334 7.607920 7.598928 7.531713 7.942847 24 C 8.321044 6.784863 6.581400 6.591859 6.877756 25 C 7.358366 5.597831 5.332392 5.232011 5.567032 26 C 3.216633 2.511576 1.526218 2.538022 3.006110 27 C 3.580941 3.564148 2.532107 3.629927 3.685466 28 C 4.220049 4.699076 3.806069 4.780681 4.691493 29 C 4.542610 5.060203 4.349725 5.134362 5.134199 30 C 4.255371 4.381187 3.848757 4.428261 4.667719 31 C 3.599633 3.107412 2.563105 3.124958 3.631340 32 H 3.129123 4.455196 5.201345 6.626718 7.605989 33 H 1.080602 2.859970 3.521811 4.816890 5.830555 34 H 4.312253 2.637336 1.925017 2.510564 3.102127 35 H 4.890809 2.755436 2.167089 1.092521 2.155599 36 H 8.137389 5.728442 5.870732 4.953821 5.686763 37 H 8.555247 6.479481 6.781964 6.302908 7.068887 38 H 10.013907 8.261046 8.516914 8.265692 8.884574 39 H 8.573952 7.250924 6.928445 7.068248 7.214788 40 H 6.824420 5.132158 4.629142 4.609159 4.786288 41 H 3.866241 3.800722 2.722467 3.871716 3.835256 42 H 5.366266 6.104459 5.432529 6.186610 6.103295 43 H 4.921791 5.064278 4.697787 5.102223 5.381305 44 H 2.748698 1.090823 2.189078 2.815718 4.233326 45 H 3.312152 1.090551 2.180854 2.756619 4.192752 46 H 5.999111 4.214095 2.776107 2.167617 1.091814 47 H 6.795987 4.718350 3.511372 2.173253 1.092585 48 H 5.799672 4.243670 2.823012 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736593 6.614953 5.704189 0.000000 20 C 3.596193 2.537575 1.474789 4.229501 0.000000 21 C 4.717047 3.035906 2.503715 3.720471 1.399704 22 C 5.972915 4.412312 3.775664 2.453975 2.420679 23 C 6.317339 5.203707 4.268156 1.436047 2.793456 24 C 5.537446 4.938051 3.764286 2.455229 2.420246 25 C 4.154598 3.755567 2.486373 3.722112 1.399242 26 C 3.866637 6.242943 5.753667 10.278328 6.758715 27 C 4.884784 7.246046 6.565726 10.526852 7.380035 28 C 6.140778 8.539156 7.919683 11.864971 8.761945 29 C 6.585648 8.989624 8.556582 12.904593 9.549830 30 C 5.872363 8.207768 7.956100 12.711690 9.085127 31 C 4.525013 6.841380 6.597616 11.465420 7.750609 32 H 6.780027 7.966928 7.062531 8.828867 7.132749 33 H 5.700988 7.616120 7.188855 11.217002 8.037694 34 H 2.481468 4.224683 3.204922 7.087585 3.796196 35 H 2.119682 4.264086 4.328118 9.794122 5.699111 36 H 3.490836 1.079674 2.207518 6.609679 2.938115 37 H 4.822422 2.754802 2.728489 4.585925 2.160050 38 H 6.860750 5.079422 4.649799 2.673078 3.404080 39 H 6.179344 5.874715 4.633346 2.675295 3.403526 40 H 3.775076 4.020382 2.684438 4.596282 2.149502 41 H 4.907960 7.152626 6.297680 9.772812 6.925311 42 H 7.651335 10.057705 9.634829 13.924530 10.622260 43 H 6.514102 8.762520 8.651962 13.599460 9.855857 44 H 3.363615 5.099513 4.956003 9.799459 6.064729 45 H 2.570054 3.919329 3.501425 8.039233 4.420372 46 H 2.772233 4.812523 4.207009 8.592399 5.106203 47 H 2.698701 4.503828 4.416062 9.461409 5.608332 48 H 3.440159 5.718007 5.414209 10.252402 6.540137 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408521 1.386191 0.000000 26 C 8.012326 9.052146 9.014310 7.922917 6.718108 27 C 8.692147 9.598384 9.362282 8.158992 7.080236 28 C 10.075377 10.982272 10.724393 9.501483 8.446398 29 C 10.825151 11.831700 11.701231 10.534179 9.397786 30 C 10.295014 11.401543 11.433197 10.360106 9.134931 31 C 8.937172 10.067620 10.158343 9.135128 7.878156 32 H 7.880211 8.311878 8.044842 7.305101 6.819220 33 H 9.037151 9.991907 10.049968 9.160481 8.115442 34 H 5.110739 5.994691 5.835175 4.726555 3.549356 35 H 6.792851 8.061730 8.388439 7.536651 6.163744 36 H 2.942331 4.260800 5.270698 5.277385 4.277884 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405552 3.871895 39 H 3.871037 3.405687 2.155060 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256306 9.047667 8.679518 7.423645 6.446584 42 H 11.903505 12.899102 12.741056 11.554597 10.439812 43 H 11.018199 12.176883 12.292357 11.266015 10.008214 44 H 7.000158 8.154197 8.478691 7.726727 6.501417 45 H 5.336883 6.428478 6.730349 6.030492 4.854721 46 H 6.465626 7.451453 7.321053 6.159162 4.928347 47 H 6.815412 7.970564 8.111171 7.135703 5.820632 48 H 7.845773 8.947526 8.940222 7.825711 6.543645 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588994 5.528968 6.322448 7.096282 7.144180 33 H 3.023802 3.480613 3.855702 3.864059 3.446811 34 H 3.197693 3.607134 4.991970 5.875995 5.636104 35 H 2.754825 4.036848 4.995665 5.051042 4.095083 36 H 7.296109 8.320885 9.608742 10.028329 9.201688 37 H 8.305320 9.125413 10.493562 11.128387 10.474053 38 H 10.022501 10.613282 11.997769 12.816799 12.340962 39 H 8.154224 8.206727 9.497217 10.623146 10.590173 40 H 5.914893 6.162759 7.507597 8.508293 8.336434 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742116 3.978626 4.912104 4.969489 4.043574 45 H 3.460850 4.470144 5.690296 6.118079 5.425897 46 H 3.332955 3.680895 4.777368 5.484305 5.256245 47 H 4.013244 4.746114 5.673321 5.998703 5.435541 48 H 2.670724 3.206775 3.962162 4.280343 3.887620 31 32 33 34 35 31 C 0.000000 32 H 6.439398 0.000000 33 H 2.994063 4.160184 0.000000 34 H 4.436749 4.953766 4.880487 0.000000 35 H 2.819291 7.125997 4.743081 3.509944 0.000000 36 H 7.838017 8.775814 8.548844 5.263603 5.209432 37 H 9.094865 8.332782 9.212063 5.639301 6.803575 38 H 10.992849 9.053378 10.825968 7.014374 8.929201 39 H 9.440653 7.360880 9.436436 5.011173 8.075681 40 H 7.137019 6.476233 7.538004 2.776188 5.624051 41 H 3.366582 5.174920 4.046688 3.163918 4.519902 42 H 3.386850 7.860392 4.626222 6.928847 6.059037 43 H 2.134960 7.939601 3.984820 6.557969 4.567214 44 H 2.809857 5.157837 2.720563 3.624604 2.575054 45 H 4.109247 4.588649 3.807006 2.528588 3.066303 46 H 4.263245 7.366498 6.151083 2.671100 3.060888 47 H 4.439924 8.572584 6.761853 3.919023 2.516867 48 H 3.085713 7.837850 5.633252 3.762648 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338260 0.000000 38 H 4.727923 2.459890 0.000000 39 H 6.287897 4.955361 4.299528 0.000000 40 H 4.742984 4.295670 4.955472 2.474565 0.000000 41 H 8.228337 8.801326 10.084840 7.368835 5.484601 42 H 11.092430 12.211527 13.888544 11.603233 9.530770 43 H 9.706880 11.113069 13.084259 11.548857 9.251636 44 H 5.990054 6.998994 8.950070 8.253342 6.082915 45 H 4.825426 5.436194 7.239991 6.608336 4.563909 46 H 5.823886 6.904152 8.479707 6.379568 4.038276 47 H 5.396274 7.008738 8.906548 7.545462 5.146884 48 H 6.716026 8.127197 9.939002 8.087346 5.699869 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460323 5.965945 4.524018 0.000000 45 H 4.538974 7.172950 6.080323 1.773376 0.000000 46 H 3.519509 6.445619 6.091319 4.761694 4.401847 47 H 4.914015 6.919824 6.017099 4.919073 4.847796 48 H 3.562768 5.182928 4.587405 4.429213 4.751765 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327626 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5814885648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5390377759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000014 0.000004 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3100 1634. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2935 914. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000047 0.000000193 0.000000087 2 9 0.000000143 0.000000973 0.000000790 3 9 -0.000000323 0.000000879 0.000000105 4 8 -0.000000135 0.000000234 -0.000000234 5 7 0.000000654 0.000000022 0.000000559 6 7 0.000000493 -0.000000416 0.000000372 7 7 0.000000681 -0.000000164 0.000000661 8 7 -0.000000229 0.000000096 -0.000000070 9 7 -0.000000217 -0.000001863 -0.000000734 10 6 0.000000545 -0.000000618 0.000000466 11 6 0.000000399 0.000000204 0.000000621 12 6 0.000000260 0.000000135 0.000000494 13 6 0.000000062 -0.000000018 0.000000465 14 6 -0.000000190 0.000000662 0.000000172 15 6 -0.000000377 0.000000614 -0.000000279 16 6 0.000000225 0.000000393 -0.000000105 17 6 0.000000183 -0.000000173 0.000000023 18 6 -0.000000184 -0.000000453 -0.000000164 19 6 -0.000000058 -0.000002120 -0.000001894 20 6 -0.000000293 -0.000000665 -0.000000359 21 6 -0.000000043 -0.000000821 -0.000000477 22 6 -0.000000015 -0.000001316 -0.000000533 23 6 -0.000000241 -0.000001160 -0.000000499 24 6 -0.000000052 -0.000001070 -0.000001051 25 6 -0.000000249 -0.000000933 -0.000000664 26 6 -0.000000089 0.000000741 0.000000356 27 6 -0.000000006 0.000000620 -0.000000025 28 6 -0.000000132 0.000000867 0.000000075 29 6 -0.000000192 0.000001240 0.000000596 30 6 0.000000121 0.000001230 0.000000460 31 6 -0.000000023 0.000000998 0.000000450 32 1 0.000000677 -0.000000817 0.000000446 33 1 0.000000463 0.000000337 0.000000819 34 1 -0.000000257 -0.000000041 -0.000000242 35 1 -0.000000031 0.000000720 0.000000300 36 1 0.000000090 -0.000000240 -0.000000017 37 1 0.000000119 -0.000000905 -0.000000304 38 1 0.000000038 -0.000001531 -0.000000627 39 1 -0.000000351 -0.000001203 -0.000001047 40 1 -0.000000303 -0.000000539 -0.000000652 41 1 -0.000000226 0.000000333 -0.000000084 42 1 -0.000000107 0.000001350 0.000000528 43 1 0.000000116 0.000001418 0.000000871 44 1 0.000000361 0.000000342 0.000000738 45 1 0.000000291 -0.000000010 0.000000341 46 1 -0.000000551 0.000000552 -0.000000368 47 1 -0.000000507 0.000000902 -0.000000228 48 1 -0.000000496 0.000001021 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002120 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000996 RMS 0.000000112 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 22 23 24 25 26 27 28 29 30 21 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= -6.50D-11 DEPred=-6.89D-11 R= 9.44D-01 Trust test= 9.44D-01 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00057 0.00158 0.00188 0.00482 Eigenvalues --- 0.00759 0.00935 0.00984 0.01419 0.01498 Eigenvalues --- 0.01617 0.01679 0.01797 0.01895 0.01999 Eigenvalues --- 0.02015 0.02048 0.02077 0.02143 0.02158 Eigenvalues --- 0.02178 0.02193 0.02213 0.02254 0.02259 Eigenvalues --- 0.02290 0.02348 0.02388 0.02508 0.02794 Eigenvalues --- 0.02858 0.03075 0.03364 0.03513 0.04250 Eigenvalues --- 0.04516 0.04818 0.04973 0.05471 0.05537 Eigenvalues --- 0.05843 0.06084 0.06177 0.06714 0.07751 Eigenvalues --- 0.08039 0.08204 0.08951 0.09685 0.10658 Eigenvalues --- 0.11535 0.11976 0.12750 0.13919 0.14335 Eigenvalues --- 0.14618 0.15364 0.15411 0.15619 0.15849 Eigenvalues --- 0.15948 0.16002 0.16019 0.16185 0.16580 Eigenvalues --- 0.17916 0.18038 0.19062 0.19904 0.20443 Eigenvalues --- 0.21350 0.21573 0.21996 0.22220 0.22370 Eigenvalues --- 0.22523 0.23102 0.23677 0.24150 0.24393 Eigenvalues --- 0.24732 0.24983 0.25739 0.26598 0.27310 Eigenvalues --- 0.28011 0.29147 0.29653 0.30264 0.31130 Eigenvalues --- 0.32217 0.32741 0.33169 0.33843 0.34393 Eigenvalues --- 0.34603 0.34654 0.34797 0.35121 0.35296 Eigenvalues --- 0.35452 0.35513 0.35525 0.35679 0.35759 Eigenvalues --- 0.35875 0.36100 0.36272 0.36717 0.37541 Eigenvalues --- 0.38585 0.39321 0.39874 0.40518 0.41840 Eigenvalues --- 0.42521 0.43240 0.44139 0.44996 0.45429 Eigenvalues --- 0.46196 0.46853 0.47253 0.47526 0.48041 Eigenvalues --- 0.48651 0.48758 0.49869 0.50730 0.52115 Eigenvalues --- 0.53193 0.53991 0.55355 0.56340 0.60572 Eigenvalues --- 0.63139 0.69755 1.24973 Eigenvalue 1 is 4.16D-13 Eigenvector: D74 D76 D73 D75 D66 1 -0.33490 -0.32698 -0.29190 -0.28398 0.20171 D68 D64 D54 D60 D55 1 0.17115 0.16949 0.16264 0.15564 0.15414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 100 99 98 97 96 RFO step: Lambda=-7.31190188D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31530 0.14372 0.10157 0.29223 0.14719 Iteration 1 RMS(Cart)= 0.00003943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 -0.00001 -0.00001 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 -0.00001 -0.00001 2.78694 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 -0.00001 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0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14025 0.00000 -0.00001 0.00000 -0.00001 3.14024 A85 3.14358 0.00000 0.00000 0.00001 0.00001 3.14359 D1 -0.00050 0.00000 0.00000 -0.00001 0.00000 -0.00051 D2 3.12893 0.00000 0.00000 0.00001 0.00000 3.12893 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11072 0.00000 0.00000 0.00001 0.00001 -3.11071 D5 1.21919 0.00000 0.00000 0.00000 0.00001 1.21920 D6 -0.89758 0.00000 0.00000 0.00000 0.00001 -0.89758 D7 -2.99647 0.00000 0.00000 0.00000 0.00000 -2.99647 D8 0.00641 0.00000 0.00000 0.00001 0.00001 0.00642 D9 3.08282 0.00000 0.00000 0.00001 0.00001 3.08283 D10 -0.00808 0.00000 0.00000 -0.00001 -0.00001 -0.00809 D11 3.13787 0.00000 0.00000 -0.00001 -0.00001 3.13787 D12 -3.07706 0.00000 0.00000 -0.00002 -0.00001 -3.07708 D13 0.06890 0.00000 0.00000 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2.03898 D51 -1.06716 0.00000 0.00000 0.00001 0.00001 -1.06715 D52 -2.13478 0.00000 0.00000 0.00002 0.00002 -2.13475 D53 1.04230 0.00000 0.00000 0.00001 0.00001 1.04231 D54 1.00279 0.00000 0.00000 0.00004 0.00004 1.00283 D55 3.10062 0.00000 0.00000 0.00003 0.00003 3.10066 D56 -1.08979 0.00000 0.00000 0.00003 0.00004 -1.08976 D57 -1.13578 0.00000 0.00000 0.00003 0.00003 -1.13575 D58 0.96206 0.00000 0.00000 0.00003 0.00003 0.96208 D59 3.05483 0.00000 0.00000 0.00003 0.00003 3.05486 D60 3.08044 0.00000 0.00000 0.00003 0.00004 3.08047 D61 -1.10492 0.00000 0.00000 0.00003 0.00003 -1.10488 D62 0.98786 0.00000 0.00000 0.00003 0.00003 0.98789 D63 2.36430 0.00000 0.00000 0.00002 0.00002 2.36432 D64 -0.79065 0.00000 0.00000 0.00003 0.00003 -0.79062 D65 -1.77126 0.00000 0.00000 0.00003 0.00003 -1.77123 D66 1.35697 0.00000 0.00000 0.00004 0.00004 1.35702 D67 0.30441 0.00000 0.00000 0.00002 0.00003 0.30444 D68 -2.85054 0.00000 0.00000 0.00004 0.00004 -2.85050 D69 -0.01445 0.00000 0.00000 0.00000 0.00000 -0.01444 D70 3.13940 0.00000 0.00000 0.00000 0.00000 3.13939 D71 3.10243 0.00000 0.00000 -0.00001 -0.00001 3.10242 D72 -0.02691 0.00000 0.00000 -0.00001 -0.00001 -0.02692 D73 2.83036 0.00000 0.00000 -0.00006 -0.00006 2.83031 D74 -0.31029 0.00000 0.00000 -0.00006 -0.00006 -0.31035 D75 -0.32404 0.00000 0.00000 -0.00005 -0.00005 -0.32409 D76 2.81849 0.00000 0.00000 -0.00006 -0.00006 2.81844 D77 3.12989 0.00000 0.00000 0.00000 0.00000 3.12989 D78 -0.03199 0.00000 0.00000 0.00000 0.00000 -0.03199 D79 -0.01264 0.00000 0.00000 0.00001 0.00001 -0.01263 D80 3.10866 0.00000 0.00000 0.00001 0.00001 3.10867 D81 -3.13349 0.00000 0.00000 0.00001 0.00001 -3.13348 D82 0.00278 0.00000 0.00000 -0.00001 -0.00001 0.00278 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13789 0.00000 0.00000 -0.00001 -0.00001 -3.13790 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.11428 0.00000 0.00000 -0.00001 -0.00001 -3.11429 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00000 0.00002 0.00002 3.13987 D90 0.00181 0.00000 0.00000 0.00001 0.00001 0.00181 D91 0.00830 0.00000 0.00000 0.00001 0.00001 0.00831 D92 -3.12973 0.00000 0.00000 -0.00001 -0.00001 -3.12974 D93 3.13979 0.00000 0.00000 -0.00001 -0.00001 3.13978 D94 0.00055 0.00000 0.00000 0.00000 -0.00001 0.00054 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00001 0.00001 3.13859 D97 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D98 -3.13637 0.00000 0.00000 0.00001 0.00001 -3.13636 D99 3.13910 0.00000 0.00000 -0.00002 -0.00002 3.13909 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 -0.00002 -0.00002 -3.10718 D102 0.02516 0.00000 0.00000 -0.00001 -0.00001 0.02515 D103 0.00085 0.00000 0.00000 -0.00001 0.00000 0.00084 D104 3.13316 0.00000 0.00000 0.00001 0.00001 3.13317 D105 -0.02554 0.00000 0.00000 0.00001 0.00001 -0.02553 D106 3.10529 0.00000 0.00000 0.00002 0.00002 3.10531 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13268 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14048 0.00000 0.00000 0.00001 0.00001 3.14049 D110 0.00073 0.00000 0.00000 0.00001 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 -0.00001 0.00824 D112 -3.13151 0.00000 0.00000 -0.00001 -0.00001 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00001 3.13888 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D119 -3.13983 0.00000 0.00000 -0.00001 -0.00001 -3.13984 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00001 0.00001 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 -0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.663187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989281 7.925486 6.668309 2 9 0 -2.028209 10.802352 2.837174 3 9 0 2.391052 9.503455 -0.018433 4 8 0 1.075350 8.397851 4.446916 5 7 0 1.119901 11.156078 5.091859 6 7 0 2.129501 10.893366 5.951734 7 7 0 2.733832 12.507385 4.486005 8 7 0 -0.506213 7.357888 6.483802 9 7 0 3.781050 4.284503 11.992074 10 6 0 3.068737 11.728218 5.548484 11 6 0 1.501789 12.113250 4.226223 12 6 0 -0.106908 10.393120 5.136791 13 6 0 -0.065870 9.168151 4.181981 14 6 0 -1.361318 8.310557 4.364259 15 6 0 -1.360264 7.093006 3.428812 16 6 0 -1.492470 7.854015 5.793623 17 6 0 -2.205984 7.239892 8.036136 18 6 0 -0.887111 7.011697 7.763638 19 6 0 2.993972 4.749334 11.278845 20 6 0 0.112634 6.436739 8.682836 21 6 0 -0.104832 6.412690 10.065333 22 6 0 0.834292 5.857874 10.919756 23 6 0 2.016948 5.323429 10.396761 24 6 0 2.249902 5.351666 9.017937 25 6 0 1.301820 5.905299 8.171678 26 6 0 0.050678 9.656712 2.740776 27 6 0 1.176462 9.341448 1.982402 28 6 0 1.295276 9.822025 0.688287 29 6 0 0.326953 10.619195 0.100281 30 6 0 -0.801761 10.940587 0.845833 31 6 0 -0.918477 10.458297 2.137939 32 1 0 4.028417 11.781700 6.042164 33 1 0 0.857931 12.485128 3.442094 34 1 0 0.938955 7.978502 5.313669 35 1 0 -2.220440 8.942260 4.126640 36 1 0 -2.753909 7.026999 8.941758 37 1 0 -1.006052 6.846870 10.484542 38 1 0 0.661460 5.844494 11.989767 39 1 0 3.168337 4.939342 8.616010 40 1 0 1.476613 5.924574 7.102457 41 1 0 1.956704 8.728748 2.413386 42 1 0 0.456105 10.978321 -0.913430 43 1 0 -1.591112 11.560496 0.437712 44 1 0 -0.943916 11.045946 4.885530 45 1 0 -0.221657 10.056344 6.167672 46 1 0 -0.473712 6.482244 3.610606 47 1 0 -2.250331 6.482003 3.596743 48 1 0 -1.354208 7.413468 2.384589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886473 0.000000 3 F 8.726425 5.419547 0.000000 4 O 4.656065 4.243227 4.784639 0.000000 5 N 5.459606 3.888358 5.519245 2.832976 0.000000 6 N 5.960179 5.195703 6.135402 3.098921 1.351923 7 N 7.649201 5.320039 5.425039 4.431745 2.190402 8 N 2.553789 5.242014 7.434828 2.780606 4.359817 9 N 9.350754 12.650772 13.168972 9.009431 10.095207 10 C 7.239776 5.846989 6.033191 4.034648 2.081780 11 C 6.608393 4.013576 5.061514 3.746298 1.345861 12 C 4.091802 3.024419 5.797210 2.419661 1.445401 13 C 4.033903 2.886155 4.877743 1.402119 2.487124 14 C 2.847313 2.997628 5.891627 2.439632 3.844845 15 C 3.720358 3.815158 5.636145 2.944720 5.042370 16 C 1.735116 4.209548 7.182088 2.950098 4.268557 17 C 1.718879 6.304913 9.546337 4.999052 5.921722 18 C 2.540447 6.319906 8.804308 4.095524 5.323758 19 C 8.194162 11.537900 12.271661 7.979225 9.101500 20 C 3.987050 7.603523 9.503053 4.766110 6.015136 21 C 4.706206 8.672647 10.838109 6.074562 6.981056 22 C 6.080258 9.897975 11.634334 6.957531 7.881429 23 C 6.762721 10.174933 11.228928 6.763086 7.935142 24 C 6.292403 9.285152 9.945514 5.617210 7.098041 25 C 4.975421 7.970392 9.011718 4.487533 6.090079 26 C 5.259658 2.375617 3.621336 2.354909 2.986457 27 C 6.427759 3.624195 2.346234 2.640915 3.600667 28 C 7.597036 4.077291 1.342262 4.025411 4.604552 29 C 7.835335 3.615372 2.349357 4.938391 5.082604 30 C 6.912113 2.342802 3.606433 4.791331 4.665614 31 C 5.588167 1.356027 4.063821 3.681325 3.656162 32 H 8.031844 6.921980 6.678488 4.766115 3.123131 33 H 6.782318 3.395213 4.818307 4.214591 2.134649 34 H 4.155586 4.786566 5.732833 0.972480 3.190443 35 H 2.843418 2.271479 6.225948 3.355770 4.121956 36 H 2.455860 7.214283 10.624899 6.061853 6.846709 37 H 4.433987 8.670229 11.353864 6.571963 7.222879 38 H 6.780586 10.751030 12.671872 7.974054 8.718040 39 H 7.115255 9.735190 9.797392 5.807169 7.433944 40 H 4.912875 7.366759 8.021949 3.651028 5.615905 41 H 6.573612 4.512091 2.588933 2.240875 3.710308 42 H 8.869794 4.502200 2.592348 5.981271 6.044478 43 H 7.347688 2.554066 4.505232 5.760735 5.401318 44 H 4.135105 2.330407 6.127817 3.358903 2.077027 45 H 3.528588 3.861655 6.737939 2.719160 2.041217 46 H 4.214331 4.655963 5.523089 2.601645 5.155428 47 H 3.473357 4.392231 6.613706 3.931084 5.953218 48 H 4.613663 3.484773 4.916252 3.335409 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441812 6.403625 0.000000 9 N 9.104416 11.182734 7.626753 0.000000 10 C 1.319753 1.359458 5.723187 9.870974 0.000000 11 C 2.204434 1.319378 5.634022 11.260229 2.086133 12 C 2.432263 3.600478 3.344626 9.971274 3.469394 13 C 3.305760 4.368209 2.961306 9.982302 4.271654 14 C 4.623505 5.865018 2.476136 10.041744 5.719106 15 C 5.743374 6.869846 3.183164 10.375464 6.752351 16 C 4.730892 6.420697 1.301996 8.886632 5.989503 17 C 6.040616 8.046844 2.304970 7.760692 7.359087 18 C 5.239304 7.352326 1.379460 6.863598 6.542263 19 C 8.177686 10.314927 6.484464 1.159420 9.030362 20 C 5.602518 7.831783 2.463176 5.388919 6.823668 21 C 6.480000 8.736832 3.725838 4.831313 7.663439 22 C 7.191313 9.445496 4.870798 3.508381 8.264637 23 C 7.127071 9.330605 5.081005 2.595466 8.101442 24 C 6.334552 8.483922 4.247697 3.511231 7.305341 25 C 5.522139 7.695608 2.868435 4.834148 6.626426 26 C 4.020083 4.286196 4.427749 11.329731 4.613354 27 C 4.367188 4.326267 5.198895 11.513040 4.689810 28 C 5.435769 4.868600 6.550216 12.830387 5.513642 29 C 6.128936 5.347233 7.216622 13.909488 6.199212 30 C 5.887678 5.310943 6.686537 13.767508 6.141339 31 C 4.901478 4.801201 5.354346 12.542138 5.398369 32 H 2.098379 2.150396 6.350435 9.574475 1.080540 33 H 3.232474 2.146916 6.115675 12.202337 3.146022 34 H 3.212625 4.941396 1.960327 8.143968 4.318735 35 H 5.104878 6.114252 3.317382 10.935156 6.144802 36 H 6.909178 8.944477 3.347114 7.715659 8.216993 37 H 6.837556 9.055971 4.064098 5.635133 8.049603 38 H 8.006504 10.246721 5.828333 3.487895 9.050045 39 H 6.605146 8.632555 4.888557 3.493142 7.450400 40 H 5.141919 7.194431 2.523632 5.648771 6.215462 41 H 4.151546 4.379243 4.951112 10.715914 4.479093 42 H 7.066679 6.056399 8.291721 14.913567 7.010316 43 H 6.685243 5.999201 7.442724 14.673223 6.918260 44 H 3.256680 3.977594 4.043245 10.887854 4.123879 45 H 2.505031 4.191721 2.731772 9.124663 3.742358 46 H 5.631661 6.881642 3.003842 9.653085 6.620012 47 H 6.647484 7.870063 3.484858 10.568261 7.721693 48 H 6.080333 6.861196 4.186375 11.334242 6.941883 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336633 1.553672 0.000000 14 C 4.762027 2.550964 1.564249 0.000000 15 C 5.833529 3.921588 2.559091 1.535413 0.000000 16 C 5.437225 2.966187 2.521810 1.506225 2.487759 17 C 7.211979 4.770238 4.811734 3.916946 4.686604 18 C 6.651766 4.352363 4.260633 3.669835 4.361330 19 C 10.305016 8.899022 8.902474 8.914166 9.277672 20 C 7.349417 5.317479 5.267843 4.932934 5.495898 21 C 8.317020 6.335168 6.496762 6.138640 6.788399 22 C 9.185786 7.409250 7.560809 7.335591 7.902903 23 C 9.189266 7.607878 7.598915 7.531713 7.942877 24 C 8.321011 6.784844 6.581400 6.591864 6.877782 25 C 7.358346 5.597820 5.332397 5.232018 5.567056 26 C 3.216652 2.511577 1.526220 2.538023 3.006117 27 C 3.580985 3.564158 2.532108 3.629918 3.685454 28 C 4.220112 4.699091 3.806070 4.780669 4.691472 29 C 4.542668 5.060216 4.349726 5.134352 5.134182 30 C 4.255410 4.381194 3.848759 4.428259 4.667717 31 C 3.599650 3.107411 2.563108 3.124962 3.631351 32 H 3.129124 4.455195 5.201356 6.626721 7.606007 33 H 1.080603 2.859967 3.521815 4.816897 5.830570 34 H 4.312245 2.637327 1.925008 2.510557 3.102128 35 H 4.890816 2.755435 2.167086 1.092521 2.155599 36 H 8.137395 5.728452 5.870738 4.953820 5.686755 37 H 8.555149 6.479412 6.781928 6.302893 7.068902 38 H 10.013794 8.260972 8.516879 8.265680 8.884599 39 H 8.573947 7.250923 6.928458 7.068256 7.214813 40 H 6.824447 5.132181 4.629171 4.609175 4.786311 41 H 3.866287 3.800732 2.722464 3.871700 3.835234 42 H 5.366335 6.104475 5.432531 6.186597 6.103272 43 H 4.921828 5.064285 4.697790 5.102223 5.381304 44 H 2.748690 1.090824 2.189078 2.815724 4.233333 45 H 3.312152 1.090550 2.180854 2.756610 4.192750 46 H 5.999152 4.214112 2.776131 2.167618 1.091813 47 H 6.795998 4.718352 3.511376 2.173255 1.092586 48 H 5.799680 4.243666 2.823003 2.173456 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226414 1.365926 0.000000 19 C 7.736593 6.614952 5.704189 0.000000 20 C 3.596191 2.537571 1.474786 4.229504 0.000000 21 C 4.717040 3.035909 2.503712 3.720477 1.399703 22 C 5.972909 4.412314 3.775661 2.453981 2.420678 23 C 6.317339 5.203705 4.268155 1.436047 2.793459 24 C 5.537446 4.938041 3.764282 2.455229 2.420246 25 C 4.154600 3.755556 2.486369 3.722113 1.399241 26 C 3.866638 6.242946 5.753667 10.278324 6.758708 27 C 4.884778 7.246046 6.565726 10.526856 7.380033 28 C 6.140769 8.539152 7.919681 11.864977 8.761942 29 C 6.585641 8.989620 8.556579 12.904594 9.549824 30 C 5.872361 8.207767 7.956097 12.711685 9.085119 31 C 4.525016 6.841384 6.597614 11.465411 7.750599 32 H 6.780020 7.966913 7.062494 8.828764 7.132679 33 H 5.700990 7.616121 7.188836 11.216945 8.037653 34 H 2.481467 4.224691 3.204930 7.087591 3.796199 35 H 2.119681 4.264085 4.328117 9.794119 5.699105 36 H 3.490837 1.079674 2.207518 6.609680 2.938114 37 H 4.822413 2.754813 2.728486 4.585932 2.160048 38 H 6.860743 5.079426 4.649796 2.673088 3.404079 39 H 6.179346 5.874701 4.633341 2.675294 3.403525 40 H 3.775082 4.020366 2.684434 4.596279 2.149500 41 H 4.907949 7.152621 6.297678 9.772820 6.925309 42 H 7.651326 10.057699 9.634824 13.924533 10.622253 43 H 6.514101 8.762519 8.651959 13.599452 9.855847 44 H 3.363624 5.099528 4.955996 9.799426 6.064703 45 H 2.570045 3.919326 3.501402 8.039199 4.420333 46 H 2.772217 4.812496 4.207005 8.592420 5.106211 47 H 2.698713 4.503840 4.416102 9.461477 5.608387 48 H 3.440161 5.718010 5.414219 10.252417 6.540148 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407963 1.399225 0.000000 24 C 2.787038 2.424275 1.398650 0.000000 25 C 2.412891 2.787968 2.408522 1.386190 0.000000 26 C 8.012302 9.052123 9.014303 7.922926 6.718120 27 C 8.692129 9.598368 9.362283 8.159007 7.080252 28 C 10.075359 10.982256 10.724395 9.501500 8.446415 29 C 10.825128 11.831678 11.701228 10.534192 9.397799 30 C 10.294986 11.401516 11.433189 10.360114 9.134942 31 C 8.937143 10.067591 10.158333 9.135134 7.878166 32 H 7.880095 8.311741 8.044736 7.305045 6.819182 33 H 9.037075 9.991821 10.049908 9.160453 8.115427 34 H 5.110731 5.994683 5.835179 4.726569 3.549374 35 H 6.792834 8.061715 8.388434 7.536651 6.163747 36 H 2.942347 4.260812 5.270699 5.277373 4.277870 37 H 1.084641 2.134102 3.386312 3.871408 3.400319 38 H 2.147905 1.083962 2.155580 3.405554 3.871894 39 H 3.871037 3.405688 2.155062 1.084011 2.148113 40 H 3.393797 3.871537 3.392017 2.143657 1.083585 41 H 8.256291 9.047654 8.679522 7.423661 6.446601 42 H 11.903482 12.899081 12.741054 11.554610 10.439826 43 H 11.018168 12.176852 12.292346 11.266021 10.008224 44 H 7.000106 8.154140 8.478655 7.726712 6.501411 45 H 5.336818 6.428412 6.730307 6.030474 4.854709 46 H 6.465633 7.451468 7.321075 6.159180 4.928362 47 H 6.815470 7.970631 8.111240 7.135762 5.820687 48 H 7.845784 8.947540 8.940238 7.825723 6.543657 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428309 1.385237 0.000000 30 C 2.442498 2.786108 2.381924 1.390372 0.000000 31 C 1.394708 2.379141 2.721586 2.393540 1.384112 32 H 5.589020 5.529028 6.322530 7.096354 7.144225 33 H 3.023813 3.480644 3.855754 3.864112 3.446847 34 H 3.197687 3.607128 4.991964 5.875987 5.636097 35 H 2.754821 4.036837 4.995650 5.051029 4.095077 36 H 7.296114 8.320885 9.608739 10.028325 9.201688 37 H 8.305287 9.125386 10.493534 11.128352 10.474013 38 H 10.022469 10.613259 11.997747 12.816768 12.340925 39 H 8.154247 8.206757 9.497249 10.623174 10.590196 40 H 5.914930 6.162798 7.507635 8.508329 8.336469 41 H 2.145049 1.081632 2.146791 3.402990 3.867633 42 H 3.906948 3.403544 2.146328 1.083172 2.163020 43 H 3.409395 3.869071 3.378802 2.163072 1.083479 44 H 2.742109 3.978627 4.912109 4.969491 4.043571 45 H 3.460850 4.470156 5.690312 6.118089 5.425898 46 H 3.332992 3.680920 4.777385 5.484325 5.256274 47 H 4.013240 4.746097 5.673287 5.998666 5.435515 48 H 2.670715 3.206736 3.962115 4.280310 3.887613 31 32 33 34 35 31 C 0.000000 32 H 6.439420 0.000000 33 H 2.994076 4.160187 0.000000 34 H 4.436743 4.953766 4.880475 0.000000 35 H 2.819292 7.125999 4.743089 3.509935 0.000000 36 H 7.838021 8.775806 8.548852 5.263614 5.209431 37 H 9.094825 8.332655 9.211974 5.639288 6.803551 38 H 10.992810 9.053220 10.825865 7.014362 8.929181 39 H 9.440673 7.360861 9.436433 5.011197 8.075686 40 H 7.137053 6.476253 7.538030 2.776231 5.624066 41 H 3.366582 5.174992 4.046719 3.163910 4.519886 42 H 3.386850 7.860478 4.626286 6.928840 6.059022 43 H 2.134961 7.939642 3.984855 6.557963 4.567210 44 H 2.809846 5.157831 2.720553 3.624599 2.575058 45 H 4.109242 4.588652 3.807004 2.528590 3.066289 46 H 4.263281 7.366538 6.151121 2.671112 3.060888 47 H 4.439916 8.572605 6.761858 3.919042 2.516853 48 H 3.085722 7.837854 5.633260 3.762628 2.474329 36 37 38 39 40 36 H 0.000000 37 H 2.338297 0.000000 38 H 4.727941 2.459890 0.000000 39 H 6.287879 4.955360 4.299531 0.000000 40 H 4.742962 4.295667 4.955470 2.474561 0.000000 41 H 8.228333 8.801303 10.084823 7.368866 5.484639 42 H 11.092424 12.211492 13.888515 11.603262 9.530805 43 H 9.706879 11.113027 13.084217 11.548878 9.251669 44 H 5.990075 6.998930 8.950001 8.253345 6.082942 45 H 4.825431 5.436117 7.239915 6.608338 4.563932 46 H 5.823851 6.904153 8.479721 6.379587 4.038289 47 H 5.396276 7.008790 8.906615 7.545516 5.146928 48 H 6.716025 8.127206 9.939016 8.087355 5.699880 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950665 2.521033 0.000000 44 H 4.460325 5.965951 4.524016 0.000000 45 H 4.538990 7.172964 6.080323 1.773374 0.000000 46 H 3.519523 6.445632 6.091346 4.761713 4.401853 47 H 4.913995 6.919778 6.017071 4.919072 4.847794 48 H 3.562714 5.182889 4.587407 4.429215 4.751756 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773576 1.771999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327618 0.0729504 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5810171691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5385664928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000052 -0.000003 -0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3093 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3105 1624. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000656 0.000000087 0.000000208 2 9 0.000000685 0.000000674 0.000000384 3 9 0.000000634 0.000000534 -0.000000257 4 8 0.000000651 -0.000001627 -0.000000184 5 7 0.000000085 -0.000000186 -0.000001352 6 7 0.000000895 0.000000164 0.000001600 7 7 0.000000662 -0.000000662 0.000000567 8 7 0.000000657 -0.000001258 -0.000001145 9 7 -0.000000225 -0.000001726 -0.000001541 10 6 0.000001464 -0.000000750 0.000000707 11 6 -0.000000544 0.000000102 0.000000659 12 6 -0.000002094 0.000001184 0.000000160 13 6 0.000000249 0.000002717 -0.000000984 14 6 -0.000001139 0.000000294 -0.000001259 15 6 -0.000000787 0.000001636 0.000000669 16 6 -0.000000178 0.000001145 0.000001223 17 6 -0.000001736 0.000000135 -0.000000167 18 6 0.000000173 0.000000903 -0.000001583 19 6 -0.000000978 -0.000001348 -0.000000839 20 6 -0.000000023 -0.000001442 0.000000036 21 6 0.000000092 -0.000000532 0.000001279 22 6 0.000000872 -0.000002895 -0.000000197 23 6 -0.000000892 -0.000001188 -0.000002163 24 6 0.000000311 -0.000001481 0.000000538 25 6 0.000000604 -0.000001772 -0.000001398 26 6 -0.000000946 0.000000464 0.000000137 27 6 -0.000000732 0.000000494 -0.000000103 28 6 -0.000001000 0.000001586 0.000000732 29 6 -0.000000217 0.000000959 0.000000180 30 6 0.000000114 0.000001251 0.000000623 31 6 -0.000000179 0.000000666 0.000000949 32 1 0.000000381 -0.000000731 0.000000045 33 1 0.000001103 0.000000232 0.000001700 34 1 0.000000634 -0.000000808 0.000001291 35 1 0.000000207 0.000000600 0.000000377 36 1 0.000000406 -0.000000150 0.000000330 37 1 0.000000092 -0.000000519 -0.000000338 38 1 0.000000222 -0.000001354 -0.000001006 39 1 -0.000000454 -0.000000816 -0.000000888 40 1 -0.000000141 -0.000000067 -0.000001221 41 1 0.000000243 0.000000322 -0.000000142 42 1 -0.000000195 0.000001575 0.000000742 43 1 0.000000296 0.000001429 0.000000942 44 1 0.000001001 -0.000000272 0.000001045 45 1 0.000000845 0.000000058 0.000000582 46 1 0.000000137 0.000000245 -0.000000566 47 1 -0.000000096 0.000001181 -0.000000307 48 1 -0.000000501 0.000000949 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 RMS 0.000000928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002831 RMS 0.000000460 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 22 23 24 25 26 27 28 29 30 21 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= 2.91D-10 DEPred=-1.66D-11 R=-1.75D+01 Trust test=-1.75D+01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 Eigenvalues --- 0.00000 0.00137 0.00240 0.00443 0.00510 Eigenvalues --- 0.00601 0.00787 0.01030 0.01131 0.01481 Eigenvalues --- 0.01617 0.01710 0.01810 0.01888 0.01984 Eigenvalues --- 0.02048 0.02085 0.02095 0.02159 0.02166 Eigenvalues --- 0.02174 0.02210 0.02235 0.02252 0.02266 Eigenvalues --- 0.02310 0.02364 0.02445 0.02571 0.02616 Eigenvalues --- 0.02773 0.03066 0.03561 0.03869 0.03928 Eigenvalues --- 0.04618 0.04867 0.05437 0.05456 0.05547 Eigenvalues --- 0.05802 0.05885 0.06313 0.06537 0.07108 Eigenvalues --- 0.07776 0.08172 0.08458 0.08997 0.09691 Eigenvalues --- 0.11150 0.12563 0.13455 0.13990 0.14751 Eigenvalues --- 0.14888 0.15257 0.15450 0.15553 0.15850 Eigenvalues --- 0.15968 0.15995 0.16012 0.16366 0.16950 Eigenvalues --- 0.18008 0.18278 0.19594 0.19876 0.20685 Eigenvalues --- 0.21219 0.21637 0.22013 0.22271 0.22374 Eigenvalues --- 0.22775 0.23099 0.23673 0.24185 0.24659 Eigenvalues --- 0.24860 0.25108 0.25442 0.27116 0.27644 Eigenvalues --- 0.27872 0.28859 0.29692 0.30872 0.31220 Eigenvalues --- 0.31962 0.32879 0.33449 0.34023 0.34388 Eigenvalues --- 0.34550 0.34600 0.34710 0.35198 0.35321 Eigenvalues --- 0.35484 0.35540 0.35580 0.35636 0.35760 Eigenvalues --- 0.35788 0.36016 0.36278 0.36610 0.36903 Eigenvalues --- 0.37874 0.38565 0.39022 0.40255 0.42117 Eigenvalues --- 0.42686 0.43026 0.43429 0.44807 0.45288 Eigenvalues --- 0.45967 0.46801 0.47011 0.47785 0.48132 Eigenvalues --- 0.48940 0.49337 0.49984 0.50796 0.51640 Eigenvalues --- 0.52567 0.53396 0.54492 0.56047 0.59838 Eigenvalues --- 0.62984 0.67046 1.25858 Eigenvalue 1 is 1.83D-09 Eigenvector: D76 D75 D74 D73 D15 1 0.36147 0.35471 0.35048 0.34371 -0.24539 D16 D14 D18 D19 D17 1 -0.24136 -0.21040 -0.20095 -0.19692 -0.16597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 101 100 99 98 97 RFO step: Lambda=-1.08287611D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02241 0.42196 0.23472 0.26815 0.05277 Iteration 1 RMS(Cart)= 0.00004051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00001 0.00000 0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00001 0.00000 0.00001 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86623 0.00000 0.00001 0.00000 0.00001 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 -0.00001 0.00000 -0.00001 1.95481 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92927 0.00000 0.00000 0.00000 -0.00001 1.92926 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 -0.00001 0.00000 -0.00001 1.94248 A28 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90343 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 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0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10592 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09344 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 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D106 3.10531 0.00000 -0.00002 0.00000 -0.00002 3.10529 D107 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14049 0.00000 -0.00001 0.00000 -0.00001 3.14048 D110 0.00073 0.00000 0.00000 0.00000 -0.00001 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00001 0.00000 0.00001 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14131 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13984 0.00000 0.00001 0.00000 0.00001 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00000 -0.00001 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13970 0.00000 0.00001 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.275450D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989277 7.925535 6.668340 2 9 0 -2.028227 10.802311 2.837151 3 9 0 2.391098 9.503496 -0.018392 4 8 0 1.075344 8.397851 4.446933 5 7 0 1.119893 11.156099 5.091827 6 7 0 2.129508 10.893395 5.951689 7 7 0 2.733821 12.507386 4.485922 8 7 0 -0.506219 7.357885 6.483812 9 7 0 3.781040 4.284474 11.992071 10 6 0 3.068742 11.728231 5.548406 11 6 0 1.501769 12.113258 4.226172 12 6 0 -0.106913 10.393136 5.136786 13 6 0 -0.065874 9.168156 4.181988 14 6 0 -1.361323 8.310564 4.364274 15 6 0 -1.360260 7.093007 3.428838 16 6 0 -1.492473 7.854035 5.793643 17 6 0 -2.205982 7.239929 8.036162 18 6 0 -0.887114 7.011706 7.763652 19 6 0 2.993959 4.749297 11.278841 20 6 0 0.112627 6.436725 8.682846 21 6 0 -0.104855 6.412630 10.065341 22 6 0 0.834263 5.857793 10.919755 23 6 0 2.016934 5.323388 10.396757 24 6 0 2.249909 5.351676 9.017939 25 6 0 1.301828 5.905318 8.171684 26 6 0 0.050676 9.656702 2.740780 27 6 0 1.176476 9.341458 1.982420 28 6 0 1.295302 9.822043 0.688309 29 6 0 0.326973 10.619197 0.100290 30 6 0 -0.801756 10.940566 0.845827 31 6 0 -0.918483 10.458271 2.137930 32 1 0 4.028434 11.781715 6.042063 33 1 0 0.857898 12.485134 3.442055 34 1 0 0.938953 7.978513 5.313694 35 1 0 -2.220447 8.942262 4.126649 36 1 0 -2.753898 7.027055 8.941793 37 1 0 -1.006083 6.846791 10.484553 38 1 0 0.661421 5.844378 11.989764 39 1 0 3.168362 4.939392 8.616014 40 1 0 1.476638 5.924640 7.102466 41 1 0 1.956727 8.728776 2.413414 42 1 0 0.456135 10.978333 -0.913416 43 1 0 -1.591110 11.560466 0.437697 44 1 0 -0.943929 11.045951 4.885528 45 1 0 -0.221641 10.056372 6.167673 46 1 0 -0.473686 6.482268 3.610615 47 1 0 -2.250307 6.481983 3.596792 48 1 0 -1.354236 7.413461 2.384613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886457 0.000000 3 F 8.726441 5.419547 0.000000 4 O 4.656057 4.243228 4.784641 0.000000 5 N 5.459598 3.888366 5.519185 2.832985 0.000000 6 N 5.960180 5.195710 6.135317 3.098918 1.351924 7 N 7.649193 5.320040 5.424910 4.431743 2.190402 8 N 2.553791 5.242015 7.434834 2.780602 4.359850 9 N 9.350755 12.650784 13.168954 9.009426 10.095261 10 C 7.239775 5.846993 6.033066 4.034639 2.081781 11 C 6.608381 4.013581 5.061431 3.746308 1.345860 12 C 4.091789 3.024432 5.797187 2.419667 1.445402 13 C 4.033898 2.886153 4.877741 1.402122 2.487120 14 C 2.847315 2.997610 5.891647 2.439630 3.844845 15 C 3.720372 3.815129 5.636182 2.944708 5.042361 16 C 1.735116 4.209537 7.182102 2.950093 4.268562 17 C 1.718878 6.304908 9.546346 4.999044 5.921734 18 C 2.540449 6.319908 8.804312 4.095517 5.323788 19 C 8.194163 11.537914 12.271647 7.979222 9.101559 20 C 3.987053 7.603535 9.503055 4.766109 6.015188 21 C 4.706207 8.672680 10.838123 6.074576 6.981142 22 C 6.080259 9.898010 11.634344 6.957545 7.881521 23 C 6.762722 10.174948 11.228919 6.763085 7.935205 24 C 6.292411 9.285150 9.945493 5.617195 7.098072 25 C 4.975429 7.970385 9.011700 4.487514 6.090100 26 C 5.259656 2.375615 3.621336 2.354912 2.986443 27 C 6.427766 3.624193 2.346234 2.640918 3.600630 28 C 7.597047 4.077290 1.342263 4.025415 4.604503 29 C 7.835344 3.615372 2.349358 4.938395 5.082561 30 C 6.912114 2.342801 3.606434 4.791333 4.665587 31 C 5.588161 1.356026 4.063822 3.681327 3.656152 32 H 8.031849 6.921982 6.678342 4.766100 3.123132 33 H 6.782301 3.395220 4.818253 4.214611 2.134648 34 H 4.155582 4.786570 5.732838 0.972481 3.190457 35 H 2.843418 2.271461 6.225970 3.355772 4.121955 36 H 2.455862 7.214278 10.624908 6.061843 6.846715 37 H 4.433985 8.670275 11.353888 6.571984 7.222977 38 H 6.780587 10.751075 12.671887 7.974073 8.718148 39 H 7.115265 9.735174 9.797354 5.807142 7.433947 40 H 4.912885 7.366727 8.021912 3.650981 5.615879 41 H 6.573625 4.512091 2.588928 2.240881 3.710268 42 H 8.869806 4.502199 2.592353 5.981275 6.044428 43 H 7.347687 2.554066 4.505233 5.760737 5.401294 44 H 4.135077 2.330432 6.127806 3.358908 2.077029 45 H 3.528589 3.861677 6.737913 2.719155 2.041215 46 H 4.214368 4.655923 5.523088 2.601611 5.155403 47 H 3.473373 4.392222 6.613754 3.931062 5.953212 48 H 4.613664 3.484733 4.916321 3.335423 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441852 6.403654 0.000000 9 N 9.104483 11.182809 7.626753 0.000000 10 C 1.319753 1.359458 5.723222 9.871054 0.000000 11 C 2.204434 1.319379 5.634051 11.260289 2.086134 12 C 2.432264 3.600478 3.344649 9.971302 3.469394 13 C 3.305752 4.368194 2.961314 9.982309 4.271639 14 C 4.623506 5.865007 2.476135 10.041742 5.719099 15 C 5.743362 6.869820 3.183145 10.375441 6.752328 16 C 4.730902 6.420698 1.301997 8.886631 5.989509 17 C 6.040638 8.046860 2.304971 7.760693 7.359110 18 C 5.239344 7.352359 1.379460 6.863598 6.542302 19 C 8.177760 10.315007 6.484464 1.159420 9.030449 20 C 5.602583 7.831842 2.463179 5.388915 6.823736 21 C 6.480105 8.736936 3.725848 4.831306 7.663553 22 C 7.191427 9.445614 4.870807 3.508374 8.264765 23 C 7.127151 9.330687 5.081005 2.595465 8.101532 24 C 6.334590 8.483958 4.247695 3.511231 7.305382 25 C 5.522168 7.695631 2.868431 4.834148 6.626454 26 C 4.020061 4.286162 4.427752 11.329732 4.613320 27 C 4.367136 4.326192 5.198900 11.513034 4.689735 28 C 5.435703 4.868497 6.550223 12.830378 5.513546 29 C 6.128882 5.347143 7.216629 13.909484 6.199131 30 C 5.887645 5.310887 6.686541 13.767510 6.141288 31 C 4.901463 4.801173 5.354348 12.542144 5.398343 32 H 2.098379 2.150394 6.350472 9.574571 1.080539 33 H 3.232474 2.146914 6.115700 12.202391 3.146021 34 H 3.212630 4.941401 1.960327 8.143961 4.318735 35 H 5.104880 6.114242 3.317385 10.935158 6.144798 36 H 6.909195 8.944489 3.347115 7.715657 8.217012 37 H 6.837675 9.056092 4.064112 5.635124 8.049734 38 H 8.006635 10.246861 5.828343 3.487883 9.050194 39 H 6.605149 8.632556 4.888552 3.493144 7.450402 40 H 5.141892 7.194398 2.523618 5.648774 6.215430 41 H 4.151484 4.379161 4.951120 10.715904 4.479005 42 H 7.066615 6.056294 8.291728 14.913562 7.010221 43 H 6.685215 5.999151 7.442727 14.673228 6.918216 44 H 3.256684 3.977602 4.043258 10.887876 4.123887 45 H 2.505027 4.191720 2.731805 9.124685 3.742356 46 H 5.631633 6.881592 3.003835 9.653072 6.619967 47 H 6.647472 7.870042 3.484814 10.568202 7.721671 48 H 6.080333 6.861179 4.186366 11.334234 6.941870 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336627 1.553672 0.000000 14 C 4.762021 2.550965 1.564250 0.000000 15 C 5.833512 3.921583 2.559085 1.535411 0.000000 16 C 5.437226 2.966188 2.521810 1.506225 2.487759 17 C 7.211987 4.770240 4.811733 3.916947 4.686605 18 C 6.651793 4.352380 4.260637 3.669834 4.361318 19 C 10.305081 8.899055 8.902484 8.914165 9.277647 20 C 7.349468 5.317512 5.267855 4.932937 5.495880 21 C 8.317108 6.335226 6.496790 6.138651 6.788381 22 C 9.185883 7.409311 7.560837 7.335600 7.902881 23 C 9.189333 7.607915 7.598926 7.531713 7.942851 24 C 8.321041 6.784857 6.581398 6.591860 6.877762 25 C 7.358366 5.597827 5.332391 5.232012 5.567037 26 C 3.216633 2.511576 1.526219 2.538023 3.006110 27 C 3.580937 3.564146 2.532107 3.629930 3.685470 28 C 4.220044 4.699074 3.806069 4.780684 4.691497 29 C 4.542606 5.060203 4.349725 5.134363 5.134200 30 C 4.255369 4.381188 3.848757 4.428260 4.667717 31 C 3.599632 3.107414 2.563106 3.124957 3.631338 32 H 3.129124 4.455196 5.201338 6.626714 7.605981 33 H 1.080602 2.859969 3.521817 4.816893 5.830560 34 H 4.312259 2.637335 1.925016 2.510563 3.102126 35 H 4.890809 2.755438 2.167089 1.092521 2.155599 36 H 8.137398 5.728448 5.870735 4.953822 5.686761 37 H 8.555251 6.479482 6.781965 6.302908 7.068888 38 H 10.013910 8.261044 8.516914 8.265692 8.884577 39 H 8.573948 7.250916 6.928442 7.068249 7.214795 40 H 6.824419 5.132153 4.629139 4.609160 4.786294 41 H 3.866238 3.800718 2.722467 3.871719 3.835262 42 H 5.366262 6.104458 5.432529 6.186610 6.103296 43 H 4.921791 5.064280 4.697787 5.102222 5.381301 44 H 2.748696 1.090822 2.189078 2.815718 4.233326 45 H 3.312151 1.090551 2.180856 2.756622 4.192755 46 H 5.999115 4.214096 2.776108 2.167618 1.091814 47 H 6.795988 4.718351 3.511371 2.173254 1.092585 48 H 5.799672 4.243670 2.823011 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736593 6.614953 5.704189 0.000000 20 C 3.596194 2.537574 1.474789 4.229501 0.000000 21 C 4.717047 3.035906 2.503715 3.720471 1.399704 22 C 5.972915 4.412313 3.775664 2.453974 2.420679 23 C 6.317339 5.203706 4.268156 1.436046 2.793456 24 C 5.537446 4.938051 3.764286 2.455229 2.420246 25 C 4.154599 3.755567 2.486373 3.722112 1.399242 26 C 3.866638 6.242945 5.753668 10.278328 6.758716 27 C 4.884786 7.246049 6.565729 10.526853 7.380038 28 C 6.140780 8.539159 7.919685 11.864972 8.761947 29 C 6.585649 8.989626 8.556583 12.904594 9.549831 30 C 5.872363 8.207769 7.956100 12.711689 9.085127 31 C 4.525013 6.841382 6.597616 11.465419 7.750609 32 H 6.780029 7.966943 7.062539 8.828867 7.132755 33 H 5.700989 7.616124 7.188858 11.217002 8.037696 34 H 2.481467 4.224684 3.204923 7.087586 3.796197 35 H 2.119682 4.264086 4.328119 9.794122 5.699112 36 H 3.490837 1.079674 2.207518 6.609677 2.938114 37 H 4.822422 2.754802 2.728489 4.585925 2.160050 38 H 6.860751 5.079422 4.649799 2.673078 3.404079 39 H 6.179345 5.874714 4.633346 2.675295 3.403526 40 H 3.775077 4.020381 2.684437 4.596282 2.149502 41 H 4.907963 7.152629 6.297683 9.772814 6.925314 42 H 7.651336 10.057707 9.634830 13.924531 10.622261 43 H 6.514101 8.762521 8.651962 13.599459 9.855857 44 H 3.363614 5.099517 4.956002 9.799452 6.064726 45 H 2.570058 3.919338 3.501427 8.039227 4.420370 46 H 2.772234 4.812521 4.207012 8.592406 5.106208 47 H 2.698702 4.503826 4.416064 9.461416 5.608337 48 H 3.440160 5.718006 5.414210 10.252407 6.540140 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012327 9.052147 9.014309 7.922916 6.718108 27 C 8.692149 9.598385 9.362282 8.158992 7.080237 28 C 10.075379 10.982273 10.724393 9.501484 8.446400 29 C 10.825152 11.831701 11.701231 10.534179 9.397787 30 C 10.295014 11.401543 11.433196 10.360105 9.134931 31 C 8.937172 10.067620 10.158342 9.135127 7.878156 32 H 7.880223 8.311886 8.044841 7.305093 6.819215 33 H 9.037151 9.991907 10.049967 9.160480 8.115444 34 H 5.110741 5.994693 5.835175 4.726554 3.549355 35 H 6.792851 8.061730 8.388438 7.536651 6.163745 36 H 2.942330 4.260799 5.270697 5.277384 4.277883 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155060 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256309 9.047669 8.679519 7.423645 6.446586 42 H 11.903506 12.899103 12.741056 11.554597 10.439813 43 H 11.018198 12.176882 12.292355 11.266013 10.008213 44 H 7.000155 8.154192 8.478684 7.726719 6.501411 45 H 5.336882 6.428475 6.730342 6.030484 4.854716 46 H 6.465630 7.451458 7.321060 6.159169 4.928353 47 H 6.815416 7.970569 8.111178 7.135711 5.820639 48 H 7.845776 8.947530 8.940226 7.825716 6.543650 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588981 5.528943 6.322421 7.096261 7.144168 33 H 3.023809 3.480621 3.855709 3.864065 3.446816 34 H 3.197693 3.607135 4.991971 5.875994 5.636103 35 H 2.754825 4.036850 4.995667 5.051043 4.095082 36 H 7.296112 8.320888 9.608745 10.028332 9.201690 37 H 8.305321 9.125415 10.493564 11.128387 10.474053 38 H 10.022501 10.613283 11.997771 12.816799 12.340962 39 H 8.154223 8.206727 9.497218 10.623146 10.590171 40 H 5.914893 6.162760 7.507599 8.508294 8.336434 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742116 3.978624 4.912103 4.969489 4.043576 45 H 3.460851 4.470142 5.690294 6.118079 5.425898 46 H 3.332956 3.680900 4.777372 5.484307 5.256244 47 H 4.013243 4.746118 5.673325 5.998704 5.435538 48 H 2.670723 3.206779 3.962167 4.280343 3.887617 31 32 33 34 35 31 C 0.000000 32 H 6.439389 0.000000 33 H 2.994068 4.160184 0.000000 34 H 4.436749 4.953761 4.880495 0.000000 35 H 2.819290 7.125995 4.743081 3.509942 0.000000 36 H 7.838019 8.775833 8.548849 5.263604 5.209434 37 H 9.094865 8.332800 9.212063 5.639304 6.803574 38 H 10.992849 9.053391 10.825967 7.014376 8.929200 39 H 9.440651 7.360865 9.436435 5.011172 8.075681 40 H 7.137018 6.476222 7.538005 2.776186 5.624052 41 H 3.366583 5.174891 4.046697 3.163919 4.519904 42 H 3.386850 7.860370 4.626228 6.928847 6.059037 43 H 2.134960 7.939593 3.984824 6.557968 4.567212 44 H 2.809859 5.157839 2.720559 3.624603 2.575055 45 H 4.109250 4.588652 3.807004 2.528587 3.066307 46 H 4.263243 7.366489 6.151091 2.671101 3.060888 47 H 4.439921 8.572578 6.761856 3.919022 2.516866 48 H 3.085709 7.837838 5.633257 3.762647 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338260 0.000000 38 H 4.727923 2.459891 0.000000 39 H 6.287896 4.955361 4.299528 0.000000 40 H 4.742983 4.295670 4.955472 2.474565 0.000000 41 H 8.228340 8.801329 10.084842 7.368835 5.484603 42 H 11.092432 12.211528 13.888545 11.603233 9.530771 43 H 9.706881 11.113069 13.084258 11.548855 9.251635 44 H 5.990059 6.998992 8.950066 8.253334 6.082910 45 H 4.825436 5.436195 7.239989 6.608327 4.563902 46 H 5.823884 6.904154 8.479711 6.379577 4.038283 47 H 5.396271 7.008739 8.906552 7.545472 5.146892 48 H 6.716024 8.127198 9.939005 8.087352 5.699874 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460320 5.965945 4.524022 0.000000 45 H 4.538971 7.172949 6.080326 1.773376 0.000000 46 H 3.519517 6.445620 6.091317 4.761695 4.401850 47 H 4.914021 6.919825 6.017093 4.919073 4.847800 48 H 3.562774 5.182929 4.587400 4.429212 4.751767 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327628 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5815633698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5391125751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000040 0.000001 0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3670 3472. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3670 3472. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000006 0.000000331 0.000000283 2 9 0.000000102 0.000001053 0.000000727 3 9 -0.000000291 0.000000840 0.000000010 4 8 -0.000000060 0.000000122 0.000000052 5 7 0.000000153 -0.000000146 0.000000546 6 7 0.000000586 -0.000000418 0.000000358 7 7 0.000000586 -0.000000223 0.000000944 8 7 0.000000012 0.000000020 -0.000000253 9 7 -0.000000079 -0.000002067 -0.000001221 10 6 0.000000707 -0.000000325 0.000000287 11 6 0.000000678 0.000000026 0.000000640 12 6 0.000000559 0.000000077 0.000000291 13 6 -0.000000217 0.000000299 0.000000433 14 6 -0.000000159 0.000000605 0.000000052 15 6 -0.000000472 0.000000696 -0.000000271 16 6 0.000000102 0.000000015 0.000000037 17 6 0.000000047 -0.000000128 -0.000000122 18 6 -0.000000270 -0.000000303 -0.000000066 19 6 -0.000000252 -0.000001751 -0.000001130 20 6 -0.000000121 -0.000000614 -0.000000503 21 6 -0.000000014 -0.000000900 -0.000000451 22 6 -0.000000084 -0.000001171 -0.000000607 23 6 -0.000000133 -0.000001443 -0.000000729 24 6 -0.000000286 -0.000001119 -0.000001100 25 6 -0.000000166 -0.000000759 -0.000000617 26 6 0.000000066 0.000000770 0.000000248 27 6 -0.000000123 0.000000593 0.000000082 28 6 -0.000000260 0.000000837 0.000000290 29 6 -0.000000116 0.000001246 0.000000529 30 6 0.000000065 0.000001228 0.000000617 31 6 0.000000179 0.000000802 0.000000477 32 1 0.000000584 -0.000000803 0.000000433 33 1 0.000000478 0.000000356 0.000000755 34 1 -0.000000077 -0.000000015 -0.000000323 35 1 -0.000000055 0.000000773 0.000000324 36 1 0.000000049 -0.000000236 -0.000000094 37 1 0.000000169 -0.000000887 -0.000000265 38 1 0.000000063 -0.000001494 -0.000000591 39 1 -0.000000339 -0.000001259 -0.000001071 40 1 -0.000000317 -0.000000613 -0.000000652 41 1 -0.000000285 0.000000399 -0.000000104 42 1 -0.000000118 0.000001382 0.000000502 43 1 0.000000080 0.000001498 0.000000838 44 1 0.000000315 0.000000429 0.000000682 45 1 0.000000232 -0.000000162 0.000000363 46 1 -0.000000545 0.000000586 -0.000000332 47 1 -0.000000514 0.000000867 -0.000000207 48 1 -0.000000452 0.000000991 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002067 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000349 RMS 0.000000065 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 22 23 24 25 26 27 28 29 30 21 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= -9.60D-11 DEPred=-2.28D-10 R= 4.22D-01 Trust test= 4.22D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 Eigenvalues --- 0.00000 0.00151 0.00192 0.00517 0.00691 Eigenvalues --- 0.00774 0.00950 0.01092 0.01276 0.01435 Eigenvalues --- 0.01665 0.01833 0.01867 0.01943 0.01976 Eigenvalues --- 0.02049 0.02062 0.02101 0.02145 0.02149 Eigenvalues --- 0.02175 0.02192 0.02208 0.02240 0.02302 Eigenvalues --- 0.02406 0.02455 0.02515 0.02520 0.02777 Eigenvalues --- 0.02930 0.03259 0.03821 0.03924 0.04240 Eigenvalues --- 0.04668 0.04752 0.05116 0.05304 0.05501 Eigenvalues --- 0.05621 0.05947 0.06155 0.06562 0.07498 Eigenvalues --- 0.07921 0.08280 0.09161 0.09505 0.10822 Eigenvalues --- 0.12053 0.13075 0.13714 0.13973 0.14203 Eigenvalues --- 0.14794 0.15124 0.15363 0.15540 0.15842 Eigenvalues --- 0.15949 0.16004 0.16039 0.16407 0.16804 Eigenvalues --- 0.17410 0.18285 0.18495 0.19921 0.20818 Eigenvalues --- 0.21050 0.21503 0.21935 0.22144 0.22337 Eigenvalues --- 0.22737 0.23121 0.23625 0.23938 0.24168 Eigenvalues --- 0.24683 0.24772 0.25367 0.25878 0.26971 Eigenvalues --- 0.28268 0.29023 0.29725 0.30274 0.30878 Eigenvalues --- 0.31691 0.33022 0.33757 0.34231 0.34269 Eigenvalues --- 0.34318 0.34679 0.34918 0.35090 0.35199 Eigenvalues --- 0.35311 0.35430 0.35479 0.35591 0.35655 Eigenvalues --- 0.35741 0.35997 0.36290 0.36516 0.36657 Eigenvalues --- 0.38155 0.38582 0.39747 0.41055 0.42430 Eigenvalues --- 0.43237 0.43827 0.44524 0.44738 0.45002 Eigenvalues --- 0.45719 0.46666 0.46894 0.47452 0.48086 Eigenvalues --- 0.48415 0.49474 0.50681 0.51715 0.51923 Eigenvalues --- 0.52515 0.53721 0.55228 0.55513 0.59624 Eigenvalues --- 0.61499 0.68276 1.26070 Eigenvalue 1 is 7.99D-10 Eigenvector: D76 D15 D14 D75 D16 1 0.32408 -0.30486 -0.29587 0.27227 -0.25842 D74 D73 D18 D17 D44 1 0.25319 0.20138 -0.17490 -0.16591 -0.14100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 102 101 100 99 98 RFO step: Lambda=-2.61593608D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.52911 0.06703 0.21529 0.07986 0.10871 Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.688752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989273 7.925511 6.668326 2 9 0 -2.028232 10.802311 2.837158 3 9 0 2.391094 9.503522 -0.018396 4 8 0 1.075346 8.397851 4.446930 5 7 0 1.119885 11.156096 5.091829 6 7 0 2.129516 10.893367 5.951663 7 7 0 2.733806 12.507387 4.485916 8 7 0 -0.506212 7.357883 6.483811 9 7 0 3.781021 4.284459 11.992081 10 6 0 3.068745 11.728205 5.548376 11 6 0 1.501745 12.113272 4.226185 12 6 0 -0.106919 10.393131 5.136791 13 6 0 -0.065872 9.168155 4.181986 14 6 0 -1.361315 8.310552 4.364267 15 6 0 -1.360232 7.092994 3.428834 16 6 0 -1.492467 7.854024 5.793635 17 6 0 -2.205980 7.239920 8.036156 18 6 0 -0.887110 7.011708 7.763652 19 6 0 2.993942 4.749293 11.278856 20 6 0 0.112630 6.436733 8.682851 21 6 0 -0.104840 6.412676 10.065348 22 6 0 0.834273 5.857835 10.919766 23 6 0 2.016927 5.323393 10.396768 24 6 0 2.249892 5.351646 9.017947 25 6 0 1.301814 5.905289 8.171688 26 6 0 0.050676 9.656710 2.740780 27 6 0 1.176475 9.341472 1.982416 28 6 0 1.295299 9.822064 0.688308 29 6 0 0.326970 10.619221 0.100295 30 6 0 -0.801761 10.940583 0.845834 31 6 0 -0.918487 10.458278 2.137935 32 1 0 4.028448 11.781671 6.042011 33 1 0 0.857858 12.485166 3.442090 34 1 0 0.938961 7.978516 5.313693 35 1 0 -2.220444 8.942239 4.126635 36 1 0 -2.753898 7.027040 8.941785 37 1 0 -1.006056 6.846866 10.484556 38 1 0 0.661440 5.844444 11.989776 39 1 0 3.168331 4.939331 8.616023 40 1 0 1.476613 5.924584 7.102467 41 1 0 1.956727 8.728788 2.413406 42 1 0 0.456131 10.978366 -0.913407 43 1 0 -1.591116 11.560483 0.437707 44 1 0 -0.943939 11.045942 4.885541 45 1 0 -0.221639 10.056359 6.167677 46 1 0 -0.473659 6.482259 3.610621 47 1 0 -2.250279 6.481967 3.596776 48 1 0 -1.354197 7.413450 2.384609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886454 0.000000 3 F 8.726438 5.419547 0.000000 4 O 4.656053 4.243229 4.784647 0.000000 5 N 5.459597 3.888361 5.519183 2.832984 0.000000 6 N 5.960182 5.195701 6.135284 3.098886 1.351923 7 N 7.649192 5.320028 5.424895 4.431738 2.190401 8 N 2.553789 5.242015 7.434840 2.780601 4.359843 9 N 9.350749 12.650789 13.168982 9.009438 10.095272 10 C 7.239775 5.846979 6.033024 4.034610 2.081778 11 C 6.608377 4.013571 5.061443 3.746318 1.345861 12 C 4.091786 3.024432 5.797192 2.419669 1.445402 13 C 4.033896 2.886155 4.877742 1.402121 2.487116 14 C 2.847313 2.997617 5.891646 2.439625 3.844844 15 C 3.720373 3.815146 5.636176 2.944692 5.042354 16 C 1.735115 4.209537 7.182102 2.950088 4.268559 17 C 1.718878 6.304904 9.546350 4.999045 5.921730 18 C 2.540445 6.319904 8.804319 4.095519 5.323779 19 C 8.194157 11.537918 12.271676 7.979235 9.101567 20 C 3.987050 7.603532 9.503067 4.766112 6.015180 21 C 4.706206 8.672662 10.838123 6.074568 6.981109 22 C 6.080257 9.897997 11.634351 6.957543 7.881497 23 C 6.762716 10.174948 11.228941 6.763093 7.935206 24 C 6.292404 9.285163 9.945527 5.617216 7.098096 25 C 4.975422 7.970398 9.011731 4.487535 6.090124 26 C 5.259653 2.375616 3.621337 2.354915 2.986436 27 C 6.427764 3.624194 2.346233 2.640924 3.600626 28 C 7.597045 4.077291 1.342262 4.025420 4.604499 29 C 7.835341 3.615372 2.349358 4.938399 5.082554 30 C 6.912111 2.342802 3.606434 4.791337 4.665581 31 C 5.588158 1.356026 4.063822 3.681330 3.656146 32 H 8.031852 6.921966 6.678281 4.766061 3.123128 33 H 6.782291 3.395211 4.818297 4.214636 2.134649 34 H 4.155582 4.786573 5.732845 0.972482 3.190450 35 H 2.843418 2.271469 6.225963 3.355768 4.121961 36 H 2.455864 7.214274 10.624912 6.061844 6.846712 37 H 4.433986 8.670242 11.353874 6.571964 7.222922 38 H 6.780587 10.751056 12.671888 7.974066 8.718113 39 H 7.115257 9.735199 9.797404 5.807175 7.433993 40 H 4.912874 7.366752 8.021956 3.651019 5.615928 41 H 6.573622 4.512091 2.588928 2.240887 3.710267 42 H 8.869804 4.502199 2.592353 5.981280 6.044421 43 H 7.347686 2.554067 4.505232 5.760741 5.401288 44 H 4.135069 2.330433 6.127814 3.358910 2.077032 45 H 3.528592 3.861681 6.737915 2.719152 2.041215 46 H 4.214363 4.655942 5.523098 2.601600 5.155397 47 H 3.473378 4.392232 6.613744 3.931050 5.953207 48 H 4.613666 3.484754 4.916303 3.335400 5.239993 6 7 8 9 10 6 N 0.000000 7 N 2.262442 0.000000 8 N 4.441834 6.403647 0.000000 9 N 9.104492 11.182832 7.626752 0.000000 10 C 1.319752 1.359460 5.723204 9.871070 0.000000 11 C 2.204437 1.319379 5.634048 11.260309 2.086134 12 C 2.432261 3.600477 3.344642 9.971306 3.469390 13 C 3.305729 4.368186 2.961314 9.982317 4.271616 14 C 4.623490 5.865001 2.476136 10.041743 5.719082 15 C 5.743331 6.869805 3.183144 10.375431 6.752294 16 C 4.730892 6.420693 1.301998 8.886631 5.989497 17 C 6.040639 8.046857 2.304974 7.760688 7.359108 18 C 5.239333 7.352352 1.379462 6.863596 6.542292 19 C 8.177766 10.315024 6.484464 1.159420 9.030460 20 C 5.602571 7.831837 2.463180 5.388913 6.823725 21 C 6.480073 8.736903 3.725845 4.831307 7.663519 22 C 7.191403 9.445591 4.870805 3.508375 8.264740 23 C 7.127148 9.330694 5.081005 2.595465 8.101533 24 C 6.334608 8.483991 4.247698 3.511228 7.305405 25 C 5.522184 7.695662 2.868434 4.834145 6.626474 26 C 4.020034 4.286146 4.427755 11.329745 4.613289 27 C 4.367103 4.326177 5.198905 11.513055 4.689696 28 C 5.435671 4.868480 6.550228 12.830400 5.513506 29 C 6.128853 5.347121 7.216633 13.909502 6.199094 30 C 5.887623 5.310867 6.686545 13.767524 6.141260 31 C 4.901444 4.801157 5.354350 12.542154 5.398319 32 H 2.098378 2.150394 6.350451 9.574588 1.080539 33 H 3.232476 2.146916 6.115700 12.202411 3.146022 34 H 3.212597 4.941392 1.960328 8.143969 4.318706 35 H 5.104879 6.114243 3.317387 10.935161 6.144793 36 H 6.909201 8.944489 3.347116 7.715648 8.217016 37 H 6.837624 9.056034 4.064104 5.635128 8.049680 38 H 8.006602 10.246825 5.828341 3.487886 9.050160 39 H 6.605187 8.632617 4.888557 3.493139 7.450448 40 H 5.141930 7.194455 2.523624 5.648772 6.215473 41 H 4.151449 4.379151 4.951126 10.715929 4.478965 42 H 7.066586 6.056270 8.291733 14.913582 7.010183 43 H 6.685197 5.999131 7.442731 14.673239 6.918192 44 H 3.256689 3.977604 4.043248 10.887875 4.123890 45 H 2.505030 4.191720 2.731794 9.124681 3.742356 46 H 5.631596 6.881580 3.003831 9.653057 6.619930 47 H 6.647447 7.870030 3.484820 10.568196 7.721643 48 H 6.080293 6.861156 4.186362 11.334221 6.941826 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336629 1.553674 0.000000 14 C 4.762023 2.550968 1.564251 0.000000 15 C 5.833513 3.921583 2.559081 1.535410 0.000000 16 C 5.437223 2.966184 2.521809 1.506224 2.487758 17 C 7.211981 4.770232 4.811733 3.916948 4.686609 18 C 6.651787 4.352369 4.260637 3.669835 4.361319 19 C 10.305096 8.899056 8.902492 8.914167 9.277641 20 C 7.349463 5.317501 5.267856 4.932938 5.495880 21 C 8.317075 6.335195 6.496778 6.138647 6.788384 22 C 9.185861 7.409288 7.560830 7.335598 7.902882 23 C 9.189340 7.607911 7.598931 7.531713 7.942846 24 C 8.321075 6.784872 6.581415 6.591864 6.877752 25 C 7.358398 5.597843 5.332408 5.232017 5.567028 26 C 3.216633 2.511578 1.526219 2.538024 3.006113 27 C 3.580945 3.564150 2.532108 3.629929 3.685466 28 C 4.220051 4.699078 3.806071 4.780684 4.691497 29 C 4.542604 5.060205 4.349727 5.134366 5.134208 30 C 4.255363 4.381190 3.848759 4.428266 4.667732 31 C 3.599628 3.107415 2.563107 3.124961 3.631349 32 H 3.129123 4.455191 5.201310 6.626692 7.605936 33 H 1.080602 2.859969 3.521831 4.816902 5.830576 34 H 4.312262 2.637332 1.925017 2.510563 3.102118 35 H 4.890814 2.755448 2.167091 1.092520 2.155597 36 H 8.137392 5.728442 5.870736 4.953824 5.686765 37 H 8.555192 6.479431 6.781940 6.302898 7.068892 38 H 10.013874 8.261012 8.516902 8.265689 8.884580 39 H 8.574008 7.250948 6.928470 7.068257 7.214782 40 H 6.824478 5.132189 4.629171 4.609167 4.786278 41 H 3.866253 3.800723 2.722467 3.871715 3.835248 42 H 5.366258 6.104460 5.432531 6.186614 6.103306 43 H 4.921781 5.064282 4.697790 5.102229 5.381320 44 H 2.748694 1.090822 2.189081 2.815721 4.233331 45 H 3.312150 1.090551 2.180857 2.756627 4.192754 46 H 5.999121 4.214097 2.776110 2.167619 1.091813 47 H 6.795987 4.718352 3.511369 2.173252 1.092585 48 H 5.799667 4.243667 2.823001 2.173451 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432104 0.000000 18 C 2.226415 1.365927 0.000000 19 C 7.736593 6.614947 5.704187 0.000000 20 C 3.596195 2.537573 1.474789 4.229499 0.000000 21 C 4.717046 3.035908 2.503715 3.720470 1.399704 22 C 5.972914 4.412313 3.775663 2.453973 2.420678 23 C 6.317339 5.203701 4.268154 1.436047 2.793454 24 C 5.537448 4.938045 3.764285 2.455229 2.420246 25 C 4.154601 3.755560 2.486372 3.722112 1.399242 26 C 3.866638 6.242946 5.753671 10.278341 6.758720 27 C 4.884786 7.246054 6.565735 10.526875 7.380047 28 C 6.140780 8.539163 7.919691 11.864995 8.761957 29 C 6.585649 8.989628 8.556587 12.904612 9.549838 30 C 5.872364 8.207769 7.956102 12.711703 9.085131 31 C 4.525012 6.841380 6.597615 11.465429 7.750610 32 H 6.780015 7.966945 7.062529 8.828878 7.132743 33 H 5.700988 7.616112 7.188850 11.217018 8.037692 34 H 2.481468 4.224688 3.204927 7.087595 3.796201 35 H 2.119681 4.264089 4.328120 9.794125 5.699113 36 H 3.490840 1.079674 2.207517 6.609667 2.938110 37 H 4.822417 2.754809 2.728486 4.585926 2.160049 38 H 6.860750 5.079425 4.649799 2.673076 3.404079 39 H 6.179348 5.874707 4.633345 2.675295 3.403526 40 H 3.775079 4.020371 2.684435 4.596283 2.149502 41 H 4.907962 7.152634 6.297691 9.772840 6.925326 42 H 7.651337 10.057709 9.634835 13.924551 10.622269 43 H 6.514103 8.762520 8.651963 13.599470 9.855859 44 H 3.363607 5.099503 4.955986 9.799448 6.064710 45 H 2.570056 3.919331 3.501413 8.039221 4.420354 46 H 2.772230 4.812520 4.207009 8.592395 5.106204 47 H 2.698705 4.503837 4.416074 9.461415 5.608345 48 H 3.440157 5.718010 5.414211 10.252398 6.540138 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787041 2.424277 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012318 9.052143 9.014318 7.922938 6.718130 27 C 8.692146 9.598388 9.362299 8.159022 7.080265 28 C 10.075376 10.982276 10.724411 9.501514 8.446428 29 C 10.825145 11.831699 11.701244 10.534206 9.397811 30 C 10.295003 11.401537 11.433204 10.360127 9.134952 31 C 8.937158 10.067612 10.158348 9.135146 7.878174 32 H 7.880192 8.311864 8.044841 7.305113 6.819231 33 H 9.037117 9.991883 10.049974 9.160516 8.115478 34 H 5.110734 5.994689 5.835181 4.726572 3.549376 35 H 6.792847 8.061728 8.388440 7.536656 6.163750 36 H 2.942336 4.260800 5.270689 5.277372 4.277871 37 H 1.084641 2.134104 3.386311 3.871411 3.400322 38 H 2.147905 1.083961 2.155577 3.405553 3.871895 39 H 3.871039 3.405688 2.155061 1.084010 2.148114 40 H 3.393802 3.871540 3.392018 2.143661 1.083587 41 H 8.256310 9.047676 8.679540 7.423678 6.446617 42 H 11.903499 12.899101 12.741070 11.554625 10.439839 43 H 11.018185 12.176874 12.292362 11.266034 10.008233 44 H 7.000117 8.154162 8.478674 7.726729 6.501421 45 H 5.336844 6.428445 6.730331 6.030492 4.854725 46 H 6.465630 7.451455 7.321050 6.159155 4.928340 47 H 6.815433 7.970582 8.111179 7.135703 5.820631 48 H 7.845775 8.947527 8.940218 7.825705 6.543640 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406049 1.385570 0.000000 29 C 2.823991 2.428308 1.385237 0.000000 30 C 2.442499 2.786106 2.381924 1.390372 0.000000 31 C 1.394708 2.379140 2.721587 2.393541 1.384113 32 H 5.588941 5.528891 6.322366 7.096212 7.144131 33 H 3.023830 3.480657 3.855747 3.864089 3.446827 34 H 3.197697 3.607141 4.991977 5.876000 5.636109 35 H 2.754823 4.036846 4.995662 5.051040 4.095083 36 H 7.296113 8.320892 9.608749 10.028333 9.201690 37 H 8.305298 9.125398 10.493547 11.128365 10.474026 38 H 10.022491 10.613280 11.997767 12.816790 12.340949 39 H 8.154258 8.206770 9.497262 10.623187 10.590207 40 H 5.914929 6.162803 7.507641 8.508332 8.336468 41 H 2.145051 1.081632 2.146789 3.402988 3.867631 42 H 3.906949 3.403544 2.146329 1.083172 2.163019 43 H 3.409396 3.869069 3.378801 2.163070 1.083478 44 H 2.742120 3.978631 4.912110 4.969494 4.043581 45 H 3.460852 4.470144 5.690297 6.118080 5.425901 46 H 3.332970 3.680910 4.777387 5.484328 5.256268 47 H 4.013242 4.746111 5.673320 5.998705 5.435545 48 H 2.670719 3.206763 3.962157 4.280348 3.887632 31 32 33 34 35 31 C 0.000000 32 H 6.439360 0.000000 33 H 2.994077 4.160185 0.000000 34 H 4.436753 4.953722 4.880509 0.000000 35 H 2.819290 7.125988 4.743088 3.509945 0.000000 36 H 7.838017 8.775844 8.548835 5.263608 5.209437 37 H 9.094837 8.332751 9.212000 5.639286 6.803564 38 H 10.992834 9.053359 10.825928 7.014368 8.929197 39 H 9.440683 7.360907 9.436499 5.011199 8.075690 40 H 7.137049 6.476257 7.538068 2.776224 5.624060 41 H 3.366582 5.174834 4.046738 3.163925 4.519898 42 H 3.386850 7.860318 4.626250 6.928853 6.059035 43 H 2.134961 7.939562 3.984824 6.557974 4.567215 44 H 2.809864 5.157845 2.720550 3.624600 2.575067 45 H 4.109253 4.588653 3.806999 2.528579 3.066323 46 H 4.263262 7.366437 6.151117 2.671093 3.060887 47 H 4.439926 8.572541 6.761867 3.919020 2.516859 48 H 3.085721 7.837781 5.633273 3.762633 2.474315 36 37 38 39 40 36 H 0.000000 37 H 2.338280 0.000000 38 H 4.727929 2.459894 0.000000 39 H 6.287881 4.955362 4.299528 0.000000 40 H 4.742966 4.295669 4.955473 2.474567 0.000000 41 H 8.228346 8.801317 10.084844 7.368882 5.484648 42 H 11.092434 12.211505 13.888536 11.603276 9.530810 43 H 9.706880 11.113040 13.084243 11.548889 9.251668 44 H 5.990045 6.998934 8.950027 8.253361 6.082939 45 H 4.825432 5.436139 7.239951 6.608349 4.563931 46 H 5.823881 6.904156 8.479710 6.379558 4.038261 47 H 5.396282 7.008763 8.906570 7.545456 5.146870 48 H 6.716029 8.127199 9.939004 8.087338 5.699859 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521030 0.000000 44 H 4.460327 5.965950 4.524027 0.000000 45 H 4.538973 7.172951 6.080330 1.773377 0.000000 46 H 3.519516 6.445644 6.091343 4.761700 4.401845 47 H 4.914007 6.919828 6.017105 4.919076 4.847803 48 H 3.562746 5.182936 4.587423 4.429218 4.751764 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327641 0.0729501 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5823601591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5399093454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000023 0.000004 -0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3634 725. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2409 71. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001396 0.000001031 0.000000236 2 9 0.000000181 0.000000899 0.000000725 3 9 0.000000223 0.000000712 -0.000000259 4 8 0.000001139 0.000000470 -0.000000617 5 7 -0.000002108 0.000000192 -0.000000222 6 7 0.000000372 -0.000000333 0.000000005 7 7 0.000000341 -0.000001314 0.000001539 8 7 -0.000000674 0.000000243 0.000000416 9 7 0.000000005 -0.000002026 -0.000000755 10 6 0.000002472 0.000001643 -0.000000391 11 6 0.000001160 -0.000000728 0.000001757 12 6 0.000001567 -0.000000988 -0.000000432 13 6 -0.000001762 0.000000546 0.000001194 14 6 0.000000372 0.000001097 -0.000000544 15 6 -0.000001531 0.000000595 -0.000000665 16 6 0.000000606 -0.000001012 0.000001759 17 6 0.000000178 -0.000000011 -0.000000788 18 6 0.000000972 -0.000000499 -0.000001315 19 6 -0.000000034 -0.000001825 -0.000001920 20 6 -0.000000230 -0.000000558 -0.000000967 21 6 -0.000000212 -0.000001237 -0.000000279 22 6 -0.000000045 -0.000001056 -0.000000901 23 6 -0.000000085 -0.000001646 -0.000000449 24 6 -0.000000760 -0.000001186 -0.000000743 25 6 0.000000211 -0.000000570 -0.000000953 26 6 0.000000163 0.000000274 0.000000122 27 6 -0.000000216 0.000000351 0.000000611 28 6 -0.000000946 0.000001311 0.000000612 29 6 0.000000037 0.000001177 0.000000047 30 6 -0.000000078 0.000000903 0.000001425 31 6 0.000000354 0.000001277 0.000000286 32 1 0.000000749 -0.000000704 0.000000606 33 1 0.000000804 0.000000322 0.000001001 34 1 -0.000000311 0.000000156 -0.000000482 35 1 -0.000000207 0.000001014 0.000000416 36 1 -0.000000138 -0.000000115 0.000000049 37 1 0.000000187 -0.000000865 -0.000000184 38 1 0.000000016 -0.000001428 -0.000000492 39 1 -0.000000211 -0.000001150 -0.000001071 40 1 -0.000000352 -0.000000612 -0.000000188 41 1 -0.000000116 0.000000366 0.000000031 42 1 -0.000000151 0.000001292 0.000000594 43 1 0.000000082 0.000001458 0.000000953 44 1 0.000000347 0.000000654 0.000000578 45 1 0.000000004 -0.000000154 0.000000383 46 1 -0.000000141 0.000000498 -0.000000243 47 1 -0.000000466 0.000000749 -0.000000280 48 1 -0.000000374 0.000000788 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002472 RMS 0.000000850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001768 RMS 0.000000389 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 DE= 5.91D-11 DEPred=-6.69D-12 R=-8.84D+00 Trust test=-8.84D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 Eigenvalues --- 0.00000 0.00230 0.00403 0.00599 0.00673 Eigenvalues --- 0.00798 0.00871 0.00946 0.01264 0.01301 Eigenvalues --- 0.01532 0.01673 0.01810 0.01903 0.01984 Eigenvalues --- 0.02018 0.02061 0.02132 0.02160 0.02164 Eigenvalues --- 0.02180 0.02192 0.02214 0.02252 0.02272 Eigenvalues --- 0.02306 0.02448 0.02460 0.02590 0.02719 Eigenvalues --- 0.02932 0.03105 0.03438 0.03872 0.04315 Eigenvalues --- 0.04956 0.05002 0.05406 0.05439 0.05629 Eigenvalues --- 0.05774 0.05991 0.06271 0.06850 0.07193 Eigenvalues --- 0.07571 0.07720 0.08482 0.09195 0.11313 Eigenvalues --- 0.11957 0.12461 0.13566 0.13842 0.14680 Eigenvalues --- 0.14918 0.15220 0.15264 0.15749 0.15818 Eigenvalues --- 0.15976 0.16009 0.16021 0.16312 0.17135 Eigenvalues --- 0.17670 0.18326 0.18827 0.19448 0.20660 Eigenvalues --- 0.21403 0.21848 0.21923 0.22104 0.22649 Eigenvalues --- 0.22826 0.23093 0.23567 0.23646 0.24291 Eigenvalues --- 0.24729 0.24880 0.25104 0.26962 0.27210 Eigenvalues --- 0.28484 0.28857 0.29594 0.30714 0.31572 Eigenvalues --- 0.31813 0.32848 0.33991 0.34129 0.34286 Eigenvalues --- 0.34376 0.34636 0.34823 0.35091 0.35375 Eigenvalues --- 0.35427 0.35550 0.35566 0.35640 0.35760 Eigenvalues --- 0.36065 0.36140 0.36286 0.36569 0.36970 Eigenvalues --- 0.37756 0.38535 0.39338 0.41456 0.42452 Eigenvalues --- 0.42809 0.43662 0.43966 0.45520 0.45687 Eigenvalues --- 0.45947 0.46886 0.46960 0.47651 0.48580 Eigenvalues --- 0.49341 0.49575 0.50440 0.51110 0.51439 Eigenvalues --- 0.52888 0.53651 0.55100 0.55674 0.59989 Eigenvalues --- 0.62834 0.66118 1.26151 Eigenvalue 1 is 3.90D-08 Eigenvector: D76 D75 D74 D14 D73 1 0.28172 0.25510 0.23931 -0.21386 0.21269 D15 D16 D60 D61 D57 1 -0.20307 -0.19866 0.19228 0.18709 0.18587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 103 102 101 100 99 RFO step: Lambda=-7.12415378D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02085 0.42607 0.06137 0.31007 0.18163 Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.038545D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989275 7.925535 6.668339 2 9 0 -2.028227 10.802314 2.837149 3 9 0 2.391095 9.503490 -0.018395 4 8 0 1.075345 8.397854 4.446932 5 7 0 1.119890 11.156099 5.091831 6 7 0 2.129505 10.893395 5.951694 7 7 0 2.733818 12.507389 4.485932 8 7 0 -0.506218 7.357883 6.483811 9 7 0 3.781041 4.284479 11.992074 10 6 0 3.068739 11.728233 5.548415 11 6 0 1.501767 12.113261 4.226179 12 6 0 -0.106915 10.393136 5.136785 13 6 0 -0.065875 9.168157 4.181987 14 6 0 -1.361322 8.310564 4.364272 15 6 0 -1.360258 7.093006 3.428837 16 6 0 -1.492472 7.854033 5.793641 17 6 0 -2.205981 7.239928 8.036160 18 6 0 -0.887113 7.011705 7.763651 19 6 0 2.993960 4.749297 11.278840 20 6 0 0.112628 6.436725 8.682845 21 6 0 -0.104849 6.412640 10.065340 22 6 0 0.834269 5.857803 10.919756 23 6 0 2.016934 5.323387 10.396757 24 6 0 2.249904 5.351664 9.017938 25 6 0 1.301824 5.905307 8.171682 26 6 0 0.050675 9.656702 2.740778 27 6 0 1.176474 9.341456 1.982418 28 6 0 1.295300 9.822040 0.688307 29 6 0 0.326974 10.619197 0.100288 30 6 0 -0.801755 10.940568 0.845826 31 6 0 -0.918483 10.458272 2.137929 32 1 0 4.028430 11.781715 6.042073 33 1 0 0.857898 12.485138 3.442061 34 1 0 0.938957 7.978516 5.313693 35 1 0 -2.220446 8.942261 4.126648 36 1 0 -2.753897 7.027053 8.941791 37 1 0 -1.006073 6.846811 10.484553 38 1 0 0.661430 5.844396 11.989765 39 1 0 3.168353 4.939371 8.616012 40 1 0 1.476630 5.924621 7.102463 41 1 0 1.956724 8.728772 2.413412 42 1 0 0.456136 10.978334 -0.913417 43 1 0 -1.591108 11.560470 0.437697 44 1 0 -0.943931 11.045951 4.885527 45 1 0 -0.221646 10.056370 6.167671 46 1 0 -0.473682 6.482270 3.610613 47 1 0 -2.250302 6.481979 3.596793 48 1 0 -1.354236 7.413459 2.384611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886459 0.000000 3 F 8.726439 5.419547 0.000000 4 O 4.656057 4.243229 4.784640 0.000000 5 N 5.459594 3.888366 5.519193 2.832984 0.000000 6 N 5.960175 5.195712 6.135326 3.098917 1.351925 7 N 7.649189 5.320042 5.424927 4.431742 2.190402 8 N 2.553791 5.242018 7.434833 2.780604 4.359849 9 N 9.350755 12.650786 13.168955 9.009428 10.095258 10 C 7.239771 5.846995 6.033080 4.034639 2.081782 11 C 6.608377 4.013583 5.061444 3.746307 1.345861 12 C 4.091786 3.024432 5.797189 2.419667 1.445401 13 C 4.033897 2.886154 4.877741 1.402122 2.487121 14 C 2.847315 2.997613 5.891645 2.439631 3.844844 15 C 3.720373 3.815133 5.636177 2.944709 5.042362 16 C 1.735117 4.209541 7.182100 2.950093 4.268561 17 C 1.718878 6.304911 9.546344 4.999045 5.921730 18 C 2.540449 6.319911 8.804310 4.095518 5.323785 19 C 8.194163 11.537916 12.271647 7.979224 9.101557 20 C 3.987053 7.603537 9.503054 4.766110 6.015185 21 C 4.706207 8.672679 10.838119 6.074573 6.981131 22 C 6.080259 9.898009 11.634341 6.957544 7.881512 23 C 6.762722 10.174951 11.228920 6.763087 7.935204 24 C 6.292410 9.285156 9.945497 5.617201 7.098078 25 C 4.975429 7.970392 9.011703 4.487521 6.090107 26 C 5.259655 2.375616 3.621336 2.354912 2.986446 27 C 6.427764 3.624194 2.346234 2.640917 3.600636 28 C 7.597045 4.077290 1.342263 4.025413 4.604509 29 C 7.835343 3.615372 2.349358 4.938395 5.082566 30 C 6.912114 2.342801 3.606434 4.791333 4.665590 31 C 5.588162 1.356026 4.063822 3.681327 3.656154 32 H 8.031844 6.921983 6.678357 4.766099 3.123133 33 H 6.782300 3.395222 4.818265 4.214611 2.134648 34 H 4.155585 4.786573 5.732836 0.972481 3.190453 35 H 2.843417 2.271464 6.225968 3.355772 4.121954 36 H 2.455863 7.214281 10.624906 6.061844 6.846711 37 H 4.433986 8.670270 11.353881 6.571978 7.222959 38 H 6.780588 10.751073 12.671883 7.974070 8.718135 39 H 7.115265 9.735183 9.797362 5.807152 7.433960 40 H 4.912885 7.366737 8.021919 3.650994 5.615895 41 H 6.573621 4.512091 2.588929 2.240879 3.710274 42 H 8.869806 4.502199 2.592352 5.981274 6.044433 43 H 7.347688 2.554065 4.505233 5.760736 5.401295 44 H 4.135076 2.330430 6.127809 3.358908 2.077030 45 H 3.528582 3.861675 6.737916 2.719155 2.041215 46 H 4.214369 4.655924 5.523080 2.601610 5.155400 47 H 3.473374 4.392228 6.613750 3.931062 5.953212 48 H 4.613664 3.484736 4.916317 3.335425 5.240008 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441850 6.403653 0.000000 9 N 9.104478 11.182803 7.626753 0.000000 10 C 1.319754 1.359458 5.723220 9.871048 0.000000 11 C 2.204434 1.319378 5.634050 11.260285 2.086134 12 C 2.432265 3.600478 3.344650 9.971303 3.469395 13 C 3.305753 4.368196 2.961315 9.982310 4.271641 14 C 4.623505 5.865008 2.476136 10.041743 5.719100 15 C 5.743362 6.869822 3.183145 10.375442 6.752330 16 C 4.730900 6.420697 1.301997 8.886631 5.989508 17 C 6.040634 8.046856 2.304971 7.760693 7.359105 18 C 5.239340 7.352355 1.379460 6.863598 6.542298 19 C 8.177757 10.315002 6.484464 1.159420 9.030444 20 C 5.602578 7.831838 2.463179 5.388915 6.823731 21 C 6.480092 8.736921 3.725847 4.831305 7.663537 22 C 7.191416 9.445601 4.870806 3.508373 8.264751 23 C 7.127148 9.330684 5.081006 2.595465 8.101529 24 C 6.334597 8.483964 4.247696 3.511232 7.305389 25 C 5.522175 7.695638 2.868432 4.834148 6.626461 26 C 4.020065 4.286168 4.427753 11.329734 4.613326 27 C 4.367143 4.326204 5.198899 11.513036 4.689745 28 C 5.435710 4.868511 6.550222 12.830379 5.513557 29 C 6.128887 5.347153 7.216629 13.909485 6.199139 30 C 5.887648 5.310893 6.686542 13.767512 6.141293 31 C 4.901466 4.801178 5.354350 12.542145 5.398347 32 H 2.098379 2.150394 6.350469 9.574563 1.080539 33 H 3.232474 2.146914 6.115701 12.202388 3.146021 34 H 3.212626 4.941397 1.960330 8.143962 4.318731 35 H 5.104879 6.114243 3.317386 10.935159 6.144798 36 H 6.909190 8.944484 3.347115 7.715656 8.217006 37 H 6.837653 9.056069 4.064109 5.635123 8.049710 38 H 8.006618 10.246842 5.828342 3.487881 9.050175 39 H 6.605164 8.632571 4.888554 3.493145 7.450417 40 H 5.141909 7.194414 2.523621 5.648775 6.215448 41 H 4.151492 4.379174 4.951118 10.715905 4.479016 42 H 7.066620 6.056304 8.291729 14.913563 7.010229 43 H 6.685216 5.999154 7.442729 14.673229 6.918219 44 H 3.256685 3.977602 4.043260 10.887877 4.123888 45 H 2.505029 4.191720 2.731804 9.124686 3.742358 46 H 5.631630 6.881591 3.003835 9.653074 6.619965 47 H 6.647470 7.870044 3.484811 10.568200 7.721672 48 H 6.080335 6.861185 4.186366 11.334236 6.941875 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336629 1.553672 0.000000 14 C 4.762022 2.550965 1.564250 0.000000 15 C 5.833515 3.921583 2.559085 1.535411 0.000000 16 C 5.437226 2.966188 2.521810 1.506226 2.487758 17 C 7.211985 4.770239 4.811732 3.916947 4.686604 18 C 6.651791 4.352380 4.260637 3.669834 4.361318 19 C 10.305078 8.899056 8.902484 8.914166 9.277647 20 C 7.349465 5.317512 5.267856 4.932937 5.495880 21 C 8.317097 6.335220 6.496787 6.138650 6.788382 22 C 9.185873 7.409307 7.560835 7.335599 7.902882 23 C 9.189331 7.607917 7.598928 7.531714 7.942851 24 C 8.321049 6.784865 6.581403 6.591862 6.877761 25 C 7.358373 5.597835 5.332396 5.232014 5.567036 26 C 3.216639 2.511577 1.526219 2.538022 3.006109 27 C 3.580948 3.564148 2.532107 3.629928 3.685466 28 C 4.220055 4.699076 3.806069 4.780682 4.691494 29 C 4.542614 5.060203 4.349726 5.134363 5.134200 30 C 4.255374 4.381188 3.848758 4.428262 4.667720 31 C 3.599637 3.107414 2.563106 3.124958 3.631339 32 H 3.129124 4.455196 5.201340 6.626714 7.605981 33 H 1.080602 2.859969 3.521819 4.816895 5.830564 34 H 4.312256 2.637335 1.925017 2.510566 3.102129 35 H 4.890810 2.755436 2.167088 1.092521 2.155599 36 H 8.137394 5.728447 5.870735 4.953822 5.686761 37 H 8.555232 6.479470 6.781958 6.302905 7.068889 38 H 10.013895 8.261037 8.516909 8.265691 8.884579 39 H 8.573963 7.250928 6.928451 7.068252 7.214794 40 H 6.824435 5.132167 4.629150 4.609164 4.786292 41 H 3.866248 3.800720 2.722466 3.871716 3.835256 42 H 5.366270 6.104459 5.432530 6.186611 6.103296 43 H 4.921794 5.064279 4.697788 5.102224 5.381305 44 H 2.748696 1.090823 2.189078 2.815718 4.233326 45 H 3.312151 1.090551 2.180854 2.756619 4.192752 46 H 5.999114 4.214094 2.776105 2.167617 1.091814 47 H 6.795991 4.718351 3.511371 2.173254 1.092585 48 H 5.799677 4.243671 2.823012 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614952 5.704189 0.000000 20 C 3.596193 2.537574 1.474789 4.229501 0.000000 21 C 4.717046 3.035907 2.503715 3.720472 1.399704 22 C 5.972915 4.412313 3.775664 2.453975 2.420679 23 C 6.317339 5.203706 4.268156 1.436046 2.793456 24 C 5.537447 4.938050 3.764286 2.455228 2.420246 25 C 4.154600 3.755565 2.486373 3.722111 1.399242 26 C 3.866638 6.242945 5.753669 10.278329 6.758716 27 C 4.884784 7.246048 6.565728 10.526853 7.380037 28 C 6.140778 8.539158 7.919684 11.864972 8.761947 29 C 6.585649 8.989626 8.556584 12.904594 9.549832 30 C 5.872364 8.207770 7.956102 12.711690 9.085129 31 C 4.525014 6.841383 6.597618 11.465420 7.750610 32 H 6.780026 7.966937 7.062534 8.828860 7.132748 33 H 5.700991 7.616123 7.188857 11.217001 8.037695 34 H 2.481470 4.224686 3.204926 7.087586 3.796199 35 H 2.119682 4.264086 4.328119 9.794122 5.699112 36 H 3.490837 1.079674 2.207518 6.609677 2.938113 37 H 4.822420 2.754804 2.728488 4.585926 2.160050 38 H 6.860750 5.079424 4.649799 2.673079 3.404080 39 H 6.179346 5.874713 4.633345 2.675293 3.403526 40 H 3.775078 4.020379 2.684437 4.596281 2.149502 41 H 4.907959 7.152626 6.297681 9.772814 6.925313 42 H 7.651337 10.057707 9.634831 13.924531 10.622262 43 H 6.514103 8.762522 8.651964 13.599460 9.855858 44 H 3.363616 5.099517 4.956003 9.799454 6.064727 45 H 2.570055 3.919334 3.501425 8.039229 4.420370 46 H 2.772233 4.812522 4.207012 8.592406 5.106209 47 H 2.698700 4.503824 4.416062 9.461412 5.608334 48 H 3.440159 5.718005 5.414211 10.252408 6.540141 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408521 1.386191 0.000000 26 C 8.012324 9.052145 9.014311 7.922922 6.718114 27 C 8.692145 9.598383 9.362283 8.158997 7.080242 28 C 10.075375 10.982271 10.724395 9.501489 8.446404 29 C 10.825149 11.831699 11.701232 10.534184 9.397791 30 C 10.295011 11.401541 11.433198 10.360110 9.134937 31 C 8.937169 10.067618 10.158344 9.135132 7.878162 32 H 7.880205 8.311870 8.044836 7.305100 6.819222 33 H 9.037142 9.991899 10.049967 9.160487 8.115452 34 H 5.110739 5.994691 5.835176 4.726559 3.549362 35 H 6.792849 8.061729 8.388439 7.536653 6.163747 36 H 2.942332 4.260800 5.270696 5.277381 4.277880 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147905 1.083961 2.155578 3.405552 3.871895 39 H 3.871037 3.405686 2.155060 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256304 9.047665 8.679520 7.423650 6.446590 42 H 11.903503 12.899100 12.741057 11.554601 10.439818 43 H 11.018196 12.176881 12.292357 11.266019 10.008219 44 H 7.000150 8.154189 8.478686 7.726727 6.501420 45 H 5.336875 6.428470 6.730344 6.030492 4.854724 46 H 6.465632 7.451460 7.321060 6.159168 4.928352 47 H 6.815415 7.970568 8.111175 7.135705 5.820632 48 H 7.845776 8.947531 8.940227 7.825717 6.543650 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588986 5.528953 6.322432 7.096269 7.144172 33 H 3.023815 3.480630 3.855720 3.864073 3.446822 34 H 3.197694 3.607134 4.991969 5.875994 5.636104 35 H 2.754824 4.036849 4.995666 5.051043 4.095084 36 H 7.296112 8.320887 9.608744 10.028332 9.201691 37 H 8.305315 9.125407 10.493557 11.128381 10.474046 38 H 10.022497 10.613279 11.997766 12.816795 12.340958 39 H 8.154232 8.206735 9.497226 10.623154 10.590180 40 H 5.914903 6.162769 7.507607 8.508302 8.336443 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742117 3.978626 4.912104 4.969490 4.043575 45 H 3.460851 4.470144 5.690296 6.118079 5.425898 46 H 3.332953 3.680893 4.777366 5.484304 5.256244 47 H 4.013244 4.746115 5.673323 5.998706 5.435543 48 H 2.670724 3.206777 3.962165 4.280345 3.887620 31 32 33 34 35 31 C 0.000000 32 H 6.439394 0.000000 33 H 2.994074 4.160185 0.000000 34 H 4.436750 4.953756 4.880493 0.000000 35 H 2.819291 7.125995 4.743084 3.509945 0.000000 36 H 7.838020 8.775827 8.548847 5.263607 5.209433 37 H 9.094859 8.332774 9.212047 5.639299 6.803570 38 H 10.992845 9.053368 10.825954 7.014373 8.929198 39 H 9.440660 7.360881 9.436449 5.011179 8.075684 40 H 7.137028 6.476238 7.538021 2.776199 5.624056 41 H 3.366582 5.174902 4.046705 3.163916 4.519901 42 H 3.386850 7.860378 4.626236 6.928847 6.059038 43 H 2.134960 7.939596 3.984827 6.557969 4.567214 44 H 2.809859 5.157841 2.720559 3.624604 2.575054 45 H 4.109249 4.588653 3.807004 2.528587 3.066303 46 H 4.263242 7.366486 6.151092 2.671101 3.060888 47 H 4.439925 8.572577 6.761862 3.919024 2.516868 48 H 3.085712 7.837842 5.633264 3.762651 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338266 0.000000 38 H 4.727925 2.459891 0.000000 39 H 6.287892 4.955361 4.299528 0.000000 40 H 4.742979 4.295670 4.955472 2.474565 0.000000 41 H 8.228337 8.801321 10.084837 7.368843 5.484611 42 H 11.092433 12.211521 13.888540 11.603241 9.530779 43 H 9.706883 11.113063 13.084254 11.548864 9.251645 44 H 5.990059 6.998981 8.950059 8.253346 6.082923 45 H 4.825432 5.436181 7.239981 6.608339 4.563916 46 H 5.823885 6.904156 8.479714 6.379575 4.038280 47 H 5.396269 7.008741 8.906552 7.545464 5.146883 48 H 6.716023 8.127198 9.939006 8.087353 5.699874 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460322 5.965946 4.524020 0.000000 45 H 4.538972 7.172950 6.080324 1.773376 0.000000 46 H 3.519507 6.445618 6.091318 4.761693 4.401846 47 H 4.914015 6.919827 6.017100 4.919074 4.847796 48 H 3.562770 5.182930 4.587405 4.429213 4.751765 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5812675652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5388167930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000019 -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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2956 903. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2212 1160. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 3 cycles NFock= 3 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 0.000000238 -0.000000027 0.000000233 2 9 0.000000210 0.000000953 0.000000738 3 9 -0.000000249 0.000000853 0.000000027 4 8 0.000000019 0.000000086 -0.000000172 5 7 0.000000982 0.000000262 0.000000697 6 7 0.000000516 -0.000000692 0.000000224 7 7 0.000000790 0.000000297 0.000000499 8 7 0.000000287 0.000000017 -0.000000430 9 7 0.000000031 -0.000002348 -0.000001378 10 6 0.000000084 -0.000001012 0.000000547 11 6 0.000000360 -0.000000006 0.000000572 12 6 0.000000077 -0.000000005 0.000000667 13 6 0.000000129 0.000000332 0.000000237 14 6 -0.000000302 0.000000333 0.000000241 15 6 -0.000000327 0.000000771 -0.000000198 16 6 -0.000000263 0.000000461 -0.000000036 17 6 -0.000000005 0.000000082 0.000000038 18 6 -0.000000516 -0.000000348 -0.000000041 19 6 -0.000000651 -0.000001292 -0.000000809 20 6 -0.000000179 -0.000000618 -0.000000420 21 6 -0.000000011 -0.000000820 -0.000000296 22 6 0.000000054 -0.000001245 -0.000000506 23 6 0.000000049 -0.000001529 -0.000001062 24 6 -0.000000129 -0.000001250 -0.000000814 25 6 -0.000000145 -0.000000850 -0.000000788 26 6 0.000000056 0.000000639 0.000000512 27 6 -0.000000060 0.000000692 0.000000027 28 6 -0.000000166 0.000000836 0.000000232 29 6 -0.000000145 0.000001242 0.000000502 30 6 0.000000035 0.000001256 0.000000452 31 6 -0.000000057 0.000001024 0.000000655 32 1 0.000000647 -0.000000784 0.000000362 33 1 0.000000459 0.000000414 0.000000855 34 1 -0.000000292 0.000000008 -0.000000219 35 1 -0.000000032 0.000000666 0.000000321 36 1 0.000000048 -0.000000204 -0.000000088 37 1 0.000000182 -0.000000868 -0.000000276 38 1 0.000000055 -0.000001433 -0.000000685 39 1 -0.000000425 -0.000001251 -0.000001127 40 1 -0.000000345 -0.000000645 -0.000000758 41 1 -0.000000208 0.000000356 -0.000000132 42 1 -0.000000143 0.000001404 0.000000532 43 1 0.000000127 0.000001438 0.000000821 44 1 0.000000494 0.000000363 0.000000689 45 1 0.000000301 -0.000000015 0.000000300 46 1 -0.000000571 0.000000536 -0.000000379 47 1 -0.000000539 0.000000915 -0.000000229 48 1 -0.000000468 0.000001006 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000633 RMS 0.000000144 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 22 23 24 25 26 27 28 29 30 21 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= -3.21D-10 DEPred=-1.04D-10 R= 3.09D+00 Trust test= 3.09D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 1 Eigenvalues --- -4.42547 0.00000 0.00000 0.00019 0.00133 Eigenvalues --- 0.00180 0.00398 0.00572 0.00762 0.00979 Eigenvalues --- 0.01084 0.01122 0.01470 0.01653 0.01777 Eigenvalues --- 0.01889 0.01904 0.01988 0.02052 0.02075 Eigenvalues --- 0.02083 0.02148 0.02172 0.02197 0.02228 Eigenvalues --- 0.02247 0.02308 0.02311 0.02365 0.02475 Eigenvalues --- 0.02605 0.02770 0.02914 0.03403 0.03569 Eigenvalues --- 0.04018 0.04249 0.04409 0.04961 0.05201 Eigenvalues --- 0.05481 0.05700 0.05752 0.06101 0.06316 Eigenvalues --- 0.07221 0.07587 0.08576 0.09042 0.10899 Eigenvalues --- 0.11613 0.12198 0.12705 0.13410 0.13735 Eigenvalues --- 0.14524 0.15022 0.15111 0.15633 0.15764 Eigenvalues --- 0.15853 0.15936 0.16009 0.16090 0.17040 Eigenvalues --- 0.17156 0.17936 0.19348 0.19811 0.19994 Eigenvalues --- 0.20642 0.21382 0.21894 0.22009 0.22116 Eigenvalues --- 0.22574 0.22692 0.23249 0.23588 0.24186 Eigenvalues --- 0.24465 0.25039 0.25087 0.26079 0.26674 Eigenvalues --- 0.27710 0.29221 0.29625 0.30169 0.30668 Eigenvalues --- 0.31568 0.32934 0.33231 0.33568 0.34248 Eigenvalues --- 0.34569 0.34640 0.34911 0.35023 0.35152 Eigenvalues --- 0.35364 0.35475 0.35520 0.35616 0.35710 Eigenvalues --- 0.35739 0.36027 0.36487 0.36620 0.36849 Eigenvalues --- 0.37823 0.38854 0.40256 0.42056 0.42281 Eigenvalues --- 0.42576 0.43240 0.43992 0.45061 0.45863 Eigenvalues --- 0.46375 0.46775 0.47207 0.47705 0.47927 Eigenvalues --- 0.48239 0.49521 0.51079 0.51806 0.52531 Eigenvalues --- 0.53175 0.55105 0.56791 0.58663 0.61415 Eigenvalues --- 0.62727 0.68708 1.24544 Eigenvalue 2 is 6.00D-15 Eigenvector: D75 D76 D73 D74 A84 1 0.35804 0.35035 0.33272 0.32503 0.22805 D14 D17 D16 D15 D55 1 -0.18396 -0.15539 -0.14819 -0.14575 0.14172 Eigenvalue 3 is 4.69D-06 Eigenvector: D65 D67 D63 A85 D12 1 0.28297 0.25924 0.25597 0.21277 -0.20921 D9 D14 D33 D16 D15 1 0.19389 -0.18028 -0.16409 -0.16002 -0.15234 Use linear search instead of GDIIS. RFO step: Lambda=-4.42546923D+00 EMin=-4.42546923D+00 I= 1 Eig= -4.43D+00 Dot1= 1.54D-08 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.54D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 6.10D-10. Quartic linear search produced a step of -0.06464. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06193494 RMS(Int)= 0.00035106 Iteration 2 RMS(Cart)= 0.00104521 RMS(Int)= 0.00002684 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00002684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00549 0.00548 3.28438 R2 3.24821 0.00000 0.00000 -0.01015 -0.01015 3.23806 R3 2.56252 0.00000 0.00000 0.00528 0.00528 2.56780 R4 2.53651 0.00000 0.00000 0.00571 0.00571 2.54222 R5 2.64963 0.00000 0.00000 0.00296 0.00296 2.65259 R6 1.83772 0.00000 0.00000 0.00867 0.00867 1.84639 R7 2.55477 0.00000 0.00000 -0.00117 -0.00119 2.55358 R8 2.54331 0.00000 0.00000 0.01151 0.01148 2.55479 R9 2.73141 0.00000 0.00000 0.03030 0.03030 2.76172 R10 2.49397 0.00000 0.00000 -0.00486 -0.00484 2.48913 R11 2.56900 0.00000 0.00000 -0.00093 -0.00090 2.56810 R12 2.49326 0.00000 0.00000 -0.00024 -0.00025 2.49302 R13 2.46042 0.00000 0.00000 -0.00074 -0.00074 2.45968 R14 2.60680 0.00000 0.00000 -0.00643 -0.00642 2.60038 R15 2.19099 0.00000 0.00000 0.01058 0.01058 2.20157 R16 2.04192 0.00000 0.00000 -0.00629 -0.00629 2.03564 R17 2.04204 0.00000 0.00000 -0.00676 -0.00676 2.03528 R18 2.93601 0.00000 0.00000 0.02565 0.02565 2.96167 R19 2.06136 0.00000 0.00000 -0.00932 -0.00932 2.05204 R20 2.06084 0.00000 0.00000 0.00071 0.00071 2.06155 R21 2.95600 0.00000 0.00000 -0.02815 -0.02815 2.92785 R22 2.88414 0.00000 0.00000 -0.01169 -0.01169 2.87244 R23 2.90151 0.00000 0.00000 -0.00627 -0.00627 2.89524 R24 2.84635 0.00000 0.00000 -0.00454 -0.00454 2.84181 R25 2.06456 0.00000 0.00000 -0.01274 -0.01274 2.05182 R26 2.06323 0.00000 0.00000 0.00579 0.00579 2.06902 R27 2.06469 0.00000 0.00000 -0.00333 -0.00333 2.06136 R28 2.06416 0.00000 0.00000 -0.00086 -0.00086 2.06330 R29 2.58123 0.00000 0.00000 0.00185 0.00185 2.58308 R30 2.04029 0.00000 0.00000 -0.00359 -0.00359 2.03670 R31 2.78695 0.00000 0.00000 -0.00532 -0.00532 2.78162 R32 2.71373 0.00000 0.00000 0.00550 0.00550 2.71924 R33 2.64506 0.00000 0.00000 -0.00877 -0.00877 2.63629 R34 2.64418 0.00000 0.00000 -0.00836 -0.00836 2.63582 R35 2.61835 0.00000 0.00000 0.00810 0.00810 2.62646 R36 2.04967 0.00000 0.00000 -0.00350 -0.00350 2.04618 R37 2.64415 0.00000 0.00000 0.02154 0.02154 2.66568 R38 2.04839 0.00000 0.00000 -0.00202 -0.00202 2.04637 R39 2.64306 0.00000 0.00000 0.01892 0.01891 2.66198 R40 2.61952 0.00000 0.00000 0.00465 0.00464 2.62417 R41 2.04848 0.00000 0.00000 0.00196 0.00196 2.05044 R42 2.04768 0.00000 0.00000 -0.00333 -0.00333 2.04435 R43 2.63338 0.00000 0.00000 -0.00357 -0.00357 2.62982 R44 2.63562 0.00000 0.00000 0.00892 0.00892 2.64454 R45 2.61835 0.00000 0.00000 -0.00004 -0.00003 2.61831 R46 2.04399 0.00000 0.00000 0.00642 0.00642 2.05041 R47 2.61772 0.00000 0.00000 -0.00845 -0.00845 2.60927 R48 2.62742 0.00000 0.00000 -0.00473 -0.00473 2.62269 R49 2.04690 0.00000 0.00000 -0.00533 -0.00533 2.04156 R50 2.61559 0.00000 0.00000 0.01530 0.01530 2.63089 R51 2.04748 0.00000 0.00000 0.00130 0.00130 2.04878 A1 1.56240 0.00000 0.00000 -0.00703 -0.00705 1.55535 A2 1.86624 0.00000 0.00000 -0.02013 -0.02013 1.84611 A3 1.91282 0.00000 0.00000 0.00208 0.00203 1.91484 A4 2.10773 0.00000 0.00000 -0.00483 -0.00481 2.10292 A5 2.26041 0.00000 0.00000 0.00315 0.00317 2.26358 A6 1.78667 0.00000 0.00000 -0.01153 -0.01155 1.77513 A7 1.78515 0.00000 0.00000 -0.01305 -0.01304 1.77211 A8 1.95873 0.00000 0.00000 -0.01905 -0.01905 1.93968 A9 2.01091 0.00000 0.00000 0.01992 0.01994 2.03085 A10 2.12208 0.00000 0.00000 -0.00997 -0.00998 2.11210 A11 2.15017 0.00000 0.00000 -0.00996 -0.00997 2.14020 A12 1.92920 0.00000 0.00000 0.00267 0.00263 1.93183 A13 2.14409 0.00000 0.00000 0.00333 0.00334 2.14744 A14 2.20988 0.00000 0.00000 -0.00597 -0.00596 2.20392 A15 1.95482 0.00000 0.00000 0.03454 0.03456 1.98937 A16 1.90521 0.00000 0.00000 -0.01053 -0.01057 1.89463 A17 1.85636 0.00000 0.00000 -0.01783 -0.01796 1.83840 A18 1.92897 0.00000 0.00000 -0.00891 -0.00887 1.92010 A19 1.91795 0.00000 0.00000 0.00079 0.00088 1.91883 A20 1.89844 0.00000 0.00000 0.00094 0.00080 1.89925 A21 1.91615 0.00000 0.00000 -0.00135 -0.00139 1.91476 A22 1.92927 0.00000 0.00000 -0.00167 -0.00168 1.92759 A23 1.86726 0.00000 0.00000 0.00444 0.00439 1.87165 A24 1.91641 0.00000 0.00000 -0.00096 -0.00093 1.91548 A25 1.90705 0.00000 0.00000 0.01195 0.01193 1.91898 A26 1.92706 0.00000 0.00000 -0.01210 -0.01209 1.91497 A27 1.94248 0.00000 0.00000 0.00767 0.00771 1.95019 A28 1.92716 0.00000 0.00000 0.01166 0.01170 1.93886 A29 1.88483 0.00000 0.00000 -0.01283 -0.01285 1.87198 A30 1.91544 0.00000 0.00000 -0.01562 -0.01565 1.89979 A31 1.90344 0.00000 0.00000 0.00502 0.00504 1.90848 A32 1.88934 0.00000 0.00000 0.00411 0.00414 1.89348 A33 1.92059 0.00000 0.00000 0.00332 0.00332 1.92391 A34 1.92757 0.00000 0.00000 0.00207 0.00207 1.92964 A35 1.92814 0.00000 0.00000 -0.00506 -0.00506 1.92308 A36 1.89976 0.00000 0.00000 -0.00176 -0.00177 1.89800 A37 1.89525 0.00000 0.00000 0.00031 0.00031 1.89556 A38 1.89180 0.00000 0.00000 0.00110 0.00111 1.89290 A39 1.98442 0.00000 0.00000 0.01391 0.01391 1.99833 A40 2.14244 0.00000 0.00000 -0.01480 -0.01480 2.12764 A41 2.15625 0.00000 0.00000 0.00091 0.00091 2.15717 A42 1.92611 0.00000 0.00000 -0.00064 -0.00065 1.92546 A43 2.11165 0.00000 0.00000 -0.00073 -0.00073 2.11093 A44 2.24516 0.00000 0.00000 0.00127 0.00127 2.24643 A45 1.99300 0.00000 0.00000 0.01292 0.01293 2.00593 A46 2.08165 0.00000 0.00000 0.00779 0.00779 2.08944 A47 2.20847 0.00000 0.00000 -0.02074 -0.02074 2.18773 A48 2.11413 0.00000 0.00000 -0.00680 -0.00681 2.10732 A49 2.09037 0.00000 0.00000 -0.00418 -0.00418 2.08618 A50 2.07869 0.00000 0.00000 0.01099 0.01098 2.08967 A51 2.10674 0.00000 0.00000 0.00075 0.00075 2.10749 A52 2.09897 0.00000 0.00000 -0.00500 -0.00501 2.09397 A53 2.07730 0.00000 0.00000 0.00430 0.00430 2.08160 A54 2.08902 0.00000 0.00000 -0.00654 -0.00654 2.08248 A55 2.10087 0.00000 0.00000 0.00373 0.00373 2.10460 A56 2.09326 0.00000 0.00000 0.00280 0.00280 2.09606 A57 2.09227 0.00000 0.00000 0.01204 0.01204 2.10431 A58 2.09473 0.00000 0.00000 -0.01062 -0.01061 2.08412 A59 2.09618 0.00000 0.00000 -0.00142 -0.00143 2.09475 A60 2.08977 0.00000 0.00000 -0.00471 -0.00471 2.08506 A61 2.09319 0.00000 0.00000 0.00330 0.00330 2.09649 A62 2.10022 0.00000 0.00000 0.00141 0.00141 2.10163 A63 2.10591 0.00000 0.00000 0.00090 0.00090 2.10681 A64 2.08381 0.00000 0.00000 0.00256 0.00256 2.08637 A65 2.09345 0.00000 0.00000 -0.00347 -0.00347 2.08997 A66 2.09806 0.00000 0.00000 0.00288 0.00288 2.10094 A67 2.14013 0.00000 0.00000 0.00258 0.00257 2.14270 A68 2.04448 0.00000 0.00000 -0.00552 -0.00552 2.03896 A69 2.09336 0.00000 0.00000 0.00308 0.00309 2.09644 A70 2.08756 0.00000 0.00000 0.00073 0.00073 2.08829 A71 2.10223 0.00000 0.00000 -0.00384 -0.00385 2.09838 A72 2.07082 0.00000 0.00000 -0.00545 -0.00546 2.06536 A73 2.07573 0.00000 0.00000 0.00082 0.00082 2.07656 A74 2.13663 0.00000 0.00000 0.00463 0.00464 2.14127 A75 2.06336 0.00000 0.00000 0.00076 0.00075 2.06411 A76 2.09984 0.00000 0.00000 0.00388 0.00388 2.10373 A77 2.11998 0.00000 0.00000 -0.00464 -0.00464 2.11534 A78 2.08116 0.00000 0.00000 -0.00244 -0.00245 2.07871 A79 2.11964 0.00000 0.00000 -0.00023 -0.00022 2.11941 A80 2.08239 0.00000 0.00000 0.00267 0.00267 2.08506 A81 2.08474 0.00000 0.00000 0.00720 0.00719 2.09193 A82 2.05101 0.00000 0.00000 -0.00677 -0.00678 2.04423 A83 2.14739 0.00000 0.00000 -0.00050 -0.00051 2.14688 A84 3.14024 0.00000 0.00000 0.02140 0.02140 3.16164 A85 3.14358 0.00000 0.00000 -0.00740 -0.00740 3.13618 D1 -0.00050 0.00000 0.00000 0.00154 0.00152 0.00102 D2 3.12893 0.00000 0.00000 0.00345 0.00343 3.13236 D3 0.00835 0.00000 0.00000 -0.00540 -0.00535 0.00300 D4 -3.11072 0.00000 0.00000 -0.00134 -0.00129 -3.11201 D5 1.21919 0.00000 0.00000 -0.00806 -0.00805 1.21115 D6 -0.89759 0.00000 0.00000 -0.00488 -0.00490 -0.90248 D7 -2.99648 0.00000 0.00000 0.00802 0.00802 -2.98846 D8 0.00641 0.00000 0.00000 -0.01200 -0.01194 -0.00553 D9 3.08281 0.00000 0.00000 -0.00600 -0.00596 3.07686 D10 -0.00808 0.00000 0.00000 0.01318 0.01323 0.00515 D11 3.13787 0.00000 0.00000 0.00538 0.00539 -3.13992 D12 -3.07706 0.00000 0.00000 0.00690 0.00693 -3.07013 D13 0.06890 0.00000 0.00000 -0.00091 -0.00091 0.06799 D14 -1.60381 0.00000 0.00000 -0.00915 -0.00909 -1.61290 D15 2.53733 0.00000 0.00000 -0.01365 -0.01357 2.52376 D16 0.49182 0.00000 0.00000 0.00026 0.00013 0.49195 D17 1.45816 0.00000 0.00000 -0.00197 -0.00192 1.45624 D18 -0.68389 0.00000 0.00000 -0.00647 -0.00640 -0.69029 D19 -2.72940 0.00000 0.00000 0.00744 0.00730 -2.72209 D20 -0.00292 0.00000 0.00000 0.00734 0.00736 0.00444 D21 3.13185 0.00000 0.00000 0.00579 0.00579 3.13764 D22 -0.00170 0.00000 0.00000 0.00020 0.00018 -0.00153 D23 -3.13635 0.00000 0.00000 0.00177 0.00178 -3.13457 D24 0.00578 0.00000 0.00000 -0.00802 -0.00800 -0.00222 D25 -3.14038 0.00000 0.00000 0.00017 0.00018 -3.14020 D26 -0.00752 0.00000 0.00000 0.00281 0.00279 -0.00472 D27 -3.13684 0.00000 0.00000 0.00101 0.00097 -3.13587 D28 0.01437 0.00000 0.00000 -0.00716 -0.00713 0.00723 D29 -3.13851 0.00000 0.00000 -0.00934 -0.00933 3.13534 D30 0.92968 0.00000 0.00000 0.00147 0.00151 0.93119 D31 3.05417 0.00000 0.00000 -0.00211 -0.00206 3.05210 D32 -1.11308 0.00000 0.00000 -0.01008 -0.01003 -1.12312 D33 3.05818 0.00000 0.00000 0.00559 0.00559 3.06377 D34 -1.10052 0.00000 0.00000 0.00201 0.00202 -1.09850 D35 1.01542 0.00000 0.00000 -0.00596 -0.00595 1.00947 D36 -1.12962 0.00000 0.00000 0.00160 0.00155 -1.12807 D37 0.99487 0.00000 0.00000 -0.00197 -0.00202 0.99285 D38 3.11080 0.00000 0.00000 -0.00994 -0.00999 3.10081 D39 -1.03089 0.00000 0.00000 -0.00191 -0.00195 -1.03284 D40 1.10092 0.00000 0.00000 -0.00844 -0.00842 1.09250 D41 -3.11962 0.00000 0.00000 -0.00451 -0.00452 -3.12414 D42 3.13567 0.00000 0.00000 0.00150 0.00147 3.13714 D43 -1.01572 0.00000 0.00000 -0.00504 -0.00499 -1.02071 D44 1.04694 0.00000 0.00000 -0.00110 -0.00110 1.04584 D45 1.03181 0.00000 0.00000 -0.00502 -0.00505 1.02676 D46 -3.11958 0.00000 0.00000 -0.01156 -0.01152 -3.13109 D47 -1.05693 0.00000 0.00000 -0.00762 -0.00762 -1.06455 D48 -0.03448 0.00000 0.00000 -0.00963 -0.00966 -0.04414 D49 -3.14059 0.00000 0.00000 -0.00731 -0.00733 3.13526 D50 2.03895 0.00000 0.00000 -0.00226 -0.00222 2.03673 D51 -1.06716 0.00000 0.00000 0.00006 0.00010 -1.06705 D52 -2.13478 0.00000 0.00000 -0.00339 -0.00341 -2.13819 D53 1.04230 0.00000 0.00000 -0.00107 -0.00108 1.04122 D54 1.00279 0.00000 0.00000 0.00446 0.00444 1.00723 D55 3.10062 0.00000 0.00000 0.00573 0.00571 3.10633 D56 -1.08979 0.00000 0.00000 0.00517 0.00515 -1.08464 D57 -1.13578 0.00000 0.00000 -0.00470 -0.00468 -1.14046 D58 0.96205 0.00000 0.00000 -0.00343 -0.00341 0.95864 D59 3.05482 0.00000 0.00000 -0.00398 -0.00397 3.05085 D60 3.08043 0.00000 0.00000 -0.00350 -0.00350 3.07694 D61 -1.10492 0.00000 0.00000 -0.00223 -0.00223 -1.10714 D62 0.98785 0.00000 0.00000 -0.00279 -0.00278 0.98507 D63 2.36430 0.00000 0.00000 -0.01036 -0.01032 2.35398 D64 -0.79065 0.00000 0.00000 -0.00819 -0.00816 -0.79881 D65 -1.77125 0.00000 0.00000 -0.00346 -0.00348 -1.77473 D66 1.35698 0.00000 0.00000 -0.00129 -0.00132 1.35566 D67 0.30442 0.00000 0.00000 -0.00395 -0.00396 0.30046 D68 -2.85053 0.00000 0.00000 -0.00178 -0.00180 -2.85233 D69 -0.01445 0.00000 0.00000 0.00800 0.00804 -0.00641 D70 3.13940 0.00000 0.00000 0.01013 0.01015 -3.13364 D71 3.10243 0.00000 0.00000 0.00350 0.00354 3.10597 D72 -0.02691 0.00000 0.00000 0.00563 0.00565 -0.02126 D73 2.83035 0.00000 0.00000 -0.00146 -0.00150 2.82885 D74 -0.31030 0.00000 0.00000 -0.00699 -0.00699 -0.31728 D75 -0.32405 0.00000 0.00000 -0.00367 -0.00368 -0.32773 D76 2.81848 0.00000 0.00000 -0.00920 -0.00917 2.80932 D77 3.12989 0.00000 0.00000 -0.00878 -0.00879 3.12110 D78 -0.03199 0.00000 0.00000 -0.00612 -0.00614 -0.03813 D79 -0.01264 0.00000 0.00000 -0.00330 -0.00330 -0.01594 D80 3.10866 0.00000 0.00000 -0.00064 -0.00065 3.10801 D81 -3.13349 0.00000 0.00000 0.00885 0.00886 -3.12463 D82 0.00278 0.00000 0.00000 0.00534 0.00535 0.00813 D83 0.00903 0.00000 0.00000 0.00344 0.00344 0.01247 D84 -3.13788 0.00000 0.00000 -0.00007 -0.00007 -3.13795 D85 0.00728 0.00000 0.00000 0.00067 0.00066 0.00793 D86 3.13877 0.00000 0.00000 0.00062 0.00061 3.13939 D87 -3.11428 0.00000 0.00000 -0.00185 -0.00187 -3.11614 D88 0.01722 0.00000 0.00000 -0.00190 -0.00191 0.01531 D89 3.13984 0.00000 0.00000 0.00169 0.00170 3.14154 D90 0.00181 0.00000 0.00000 0.00173 0.00172 0.00353 D91 0.00830 0.00000 0.00000 0.00174 0.00173 0.01004 D92 -3.12973 0.00000 0.00000 0.00177 0.00176 -3.12798 D93 3.13979 0.00000 0.00000 -0.00157 -0.00157 3.13822 D94 0.00055 0.00000 0.00000 0.00001 0.00001 0.00056 D95 -0.00536 0.00000 0.00000 -0.00156 -0.00155 -0.00692 D96 3.13858 0.00000 0.00000 0.00002 0.00003 3.13861 D97 -0.00013 0.00000 0.00000 -0.00100 -0.00098 -0.00110 D98 -3.13637 0.00000 0.00000 0.00251 0.00252 -3.13385 D99 3.13910 0.00000 0.00000 -0.00258 -0.00256 3.13654 D100 0.00286 0.00000 0.00000 0.00093 0.00093 0.00380 D101 -3.10716 0.00000 0.00000 0.00276 0.00276 -3.10440 D102 0.02516 0.00000 0.00000 -0.00065 -0.00066 0.02450 D103 0.00085 0.00000 0.00000 0.00072 0.00072 0.00157 D104 3.13316 0.00000 0.00000 -0.00269 -0.00270 3.13047 D105 -0.02554 0.00000 0.00000 0.00758 0.00760 -0.01794 D106 3.10529 0.00000 0.00000 -0.00063 -0.00064 3.10465 D107 -3.13267 0.00000 0.00000 0.00967 0.00970 -3.12298 D108 -0.00185 0.00000 0.00000 0.00146 0.00146 -0.00039 D109 3.14048 0.00000 0.00000 -0.00144 -0.00144 3.13904 D110 0.00073 0.00000 0.00000 -0.00216 -0.00217 -0.00144 D111 0.00824 0.00000 0.00000 0.00198 0.00197 0.01022 D112 -3.13151 0.00000 0.00000 0.00125 0.00125 -3.13026 D113 -3.14111 0.00000 0.00000 0.00066 0.00065 -3.14045 D114 -0.00087 0.00000 0.00000 -0.00045 -0.00045 -0.00133 D115 -0.00136 0.00000 0.00000 0.00138 0.00138 0.00002 D116 3.13887 0.00000 0.00000 0.00027 0.00027 3.13914 D117 0.00039 0.00000 0.00000 0.00077 0.00078 0.00116 D118 3.14130 0.00000 0.00000 -0.00189 -0.00187 3.13943 D119 -3.13983 0.00000 0.00000 0.00189 0.00189 -3.13795 D120 0.00109 0.00000 0.00000 -0.00077 -0.00076 0.00032 D121 3.13226 0.00000 0.00000 -0.01021 -0.01018 3.12208 D122 0.00124 0.00000 0.00000 -0.00223 -0.00223 -0.00099 D123 -0.00867 0.00000 0.00000 -0.00761 -0.00758 -0.01625 D124 -3.13969 0.00000 0.00000 0.00037 0.00037 -3.13933 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.280510 0.000006 NO RMS Displacement 0.062050 0.000004 NO Predicted change in Energy=-3.457353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936626 7.953794 6.671297 2 9 0 -2.047766 10.784247 2.828874 3 9 0 2.340514 9.465706 -0.070283 4 8 0 1.110615 8.417024 4.431543 5 7 0 1.141361 11.231489 5.096290 6 7 0 2.143341 10.996014 5.971843 7 7 0 2.727051 12.633123 4.505379 8 7 0 -0.446010 7.360753 6.481627 9 7 0 3.718064 4.141943 12.009596 10 6 0 3.057372 11.854788 5.569291 11 6 0 1.506936 12.209157 4.237077 12 6 0 -0.075225 10.422291 5.126550 13 6 0 -0.038207 9.180425 4.171216 14 6 0 -1.313916 8.325087 4.374815 15 6 0 -1.327681 7.099111 3.456062 16 6 0 -1.434672 7.864620 5.801303 17 6 0 -2.157850 7.265247 8.033470 18 6 0 -0.842316 7.020201 7.754621 19 6 0 2.928304 4.638366 11.311661 20 6 0 0.128958 6.424051 8.686250 21 6 0 -0.115904 6.410587 10.059592 22 6 0 0.789650 5.826202 10.937190 23 6 0 1.972245 5.250479 10.427426 24 6 0 2.227921 5.275226 9.042388 25 6 0 1.304145 5.862064 8.187633 26 6 0 0.045139 9.640927 2.725018 27 6 0 1.157547 9.327621 1.949747 28 6 0 1.248068 9.787422 0.645851 29 6 0 0.266141 10.559661 0.057651 30 6 0 -0.853889 10.883935 0.810351 31 6 0 -0.945299 10.423683 2.121096 32 1 0 4.007490 11.930155 6.071267 33 1 0 0.866524 12.568025 3.449000 34 1 0 0.969412 8.016146 5.311329 35 1 0 -2.165872 8.957316 4.143794 36 1 0 -2.704620 7.059201 8.939110 37 1 0 -1.011925 6.873283 10.453921 38 1 0 0.597860 5.819061 12.002940 39 1 0 3.138365 4.835317 8.648818 40 1 0 1.492492 5.877207 7.122441 41 1 0 1.958096 8.731813 2.375690 42 1 0 0.373672 10.901503 -0.961532 43 1 0 -1.654792 11.488897 0.400485 44 1 0 -0.919412 11.058095 4.877029 45 1 0 -0.176743 10.092645 6.161514 46 1 0 -0.438756 6.484470 3.631515 47 1 0 -2.215329 6.492396 3.640124 48 1 0 -1.333837 7.412234 2.410092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.854457 0.000000 3 F 8.693847 5.422238 0.000000 4 O 4.648789 4.260007 4.783181 0.000000 5 N 5.463873 3.938494 5.590119 2.892066 0.000000 6 N 5.962415 5.242945 6.236024 3.176513 1.351297 7 N 7.659279 5.387753 5.578406 4.515950 2.197309 8 N 2.567263 5.256286 7.424491 2.782379 4.406983 9 N 9.344118 12.714191 13.272662 9.083061 10.232050 10 C 7.236033 5.892230 6.166554 4.111271 2.069621 11 C 6.616553 4.080357 5.174430 3.817743 1.351935 12 C 4.082565 3.049794 5.810157 2.431120 1.461437 13 C 4.019435 2.900424 4.871346 1.403688 2.540473 14 C 2.836349 2.995987 5.866410 2.426937 3.872478 15 C 3.695527 3.806851 5.611732 2.938324 5.085574 16 C 1.738018 4.211346 7.161775 2.942767 4.297533 17 C 1.713506 6.283574 9.526180 4.998333 5.936572 18 C 2.536005 6.315389 8.794317 4.099744 5.360657 19 C 8.180614 11.597017 12.377291 8.057188 9.235435 20 C 3.974664 7.619599 9.529927 4.799805 6.084754 21 C 4.671028 8.668580 10.861957 6.099596 7.032509 22 C 6.050588 9.918565 11.696821 7.009909 7.965986 23 C 6.746364 10.223555 11.318376 6.835205 8.055052 24 C 6.282463 9.340159 10.030631 5.690269 7.226989 25 C 4.965757 8.011210 9.069370 4.546811 6.197872 26 C 5.225941 2.387094 3.621209 2.354868 3.058516 27 C 6.398647 3.628864 2.344994 2.643993 3.677731 28 C 7.561736 4.076981 1.345283 4.028442 4.680078 29 C 7.796702 3.617219 2.348645 4.943173 5.158027 30 C 6.875624 2.347278 3.604317 4.801870 4.740368 31 C 5.547077 1.358819 4.064041 3.686683 3.722698 32 H 8.024477 6.963645 6.824291 4.839697 3.106994 33 H 6.792516 3.472680 4.917559 4.272678 2.139025 34 H 4.136488 4.788353 5.739589 0.977069 3.227109 35 H 2.826551 2.254027 6.190672 3.333179 4.125155 36 H 2.448898 7.186265 10.602538 6.059527 6.853234 37 H 4.379523 8.631914 11.345412 6.569426 7.234280 38 H 6.743596 10.761779 12.731754 8.021121 8.791563 39 H 7.109220 9.805992 9.904533 5.892861 7.584161 40 H 4.912518 7.419379 8.082805 3.719870 5.735583 41 H 6.558647 4.523803 2.582175 2.245851 3.783794 42 H 8.826502 4.499366 2.593127 5.983392 6.115182 43 H 7.311849 2.558912 4.503043 5.773501 5.471318 44 H 4.114029 2.354382 6.135039 3.360762 2.079645 45 H 3.528671 3.884010 6.750180 2.730897 2.041828 46 H 4.199826 4.660603 5.505943 2.602952 5.213110 47 H 3.441506 4.371063 6.585089 3.923320 5.987219 48 H 4.584767 3.472110 4.885679 3.327343 5.284787 6 7 8 9 10 6 N 0.000000 7 N 2.274062 0.000000 8 N 4.492186 6.463107 0.000000 9 N 9.268900 11.375215 7.632738 0.000000 10 C 1.317192 1.358979 5.770822 10.069857 0.000000 11 C 2.210461 1.319247 5.688499 11.418454 2.074662 12 C 2.442481 3.623035 3.368490 10.060225 3.472929 13 C 3.361215 4.436151 2.969092 10.046694 4.323128 14 C 4.651556 5.908099 2.474240 10.055318 5.744016 15 C 5.793358 6.940260 3.162254 10.361821 6.805211 16 C 4.757823 6.460493 1.301605 8.885489 6.012797 17 C 6.055507 8.069930 2.312517 7.751837 7.371201 18 C 5.282001 7.402894 1.376062 6.869225 6.584563 19 C 8.339635 10.501529 6.490501 1.165020 9.223243 20 C 5.685823 7.923531 2.463404 5.397623 6.912593 21 C 6.545229 8.812016 3.716667 4.862980 7.737688 22 C 7.294800 9.563257 4.871728 3.544347 8.384554 23 C 7.272735 9.494409 5.086309 2.603843 8.270180 24 C 6.493290 8.658650 4.249332 3.508445 7.486055 25 C 5.654327 7.837786 2.866979 4.836654 6.770691 26 C 4.096411 4.394948 4.421825 11.398798 4.697299 27 C 4.464591 4.463288 5.194026 11.603796 4.805934 28 C 5.534293 5.018104 6.543310 12.926988 5.638071 29 C 6.220285 5.489773 7.211632 13.998281 6.312408 30 C 5.969668 5.434705 6.688987 13.848476 6.236026 31 C 4.969458 4.904344 5.352108 12.609110 5.473526 32 H 2.087477 2.141423 6.393863 9.798151 1.077212 33 H 3.235153 2.140499 6.167272 12.345604 3.131159 34 H 3.270167 5.005529 1.950015 8.211658 4.377361 35 H 5.105621 6.130497 3.312462 10.939807 6.140820 36 H 6.914181 8.957099 3.351340 7.693449 8.219117 37 H 6.858690 9.085199 4.041906 5.679185 8.076768 38 H 8.097128 10.352695 5.826780 3.542379 9.158113 39 H 6.790468 8.839855 4.891042 3.480179 7.665704 40 H 5.286744 7.349527 2.523755 5.643456 6.371232 41 H 4.253614 4.510774 4.951590 10.815569 4.600050 42 H 7.156280 6.198711 8.283080 15.004225 7.124791 43 H 6.760826 6.112279 7.448693 14.751840 7.003922 44 H 3.253140 3.989426 4.058224 10.964163 4.114457 45 H 2.496965 4.198669 2.763731 9.207629 3.730331 46 H 5.700735 6.970789 2.981789 9.641516 6.694639 47 H 6.687113 7.929963 3.458132 10.525106 7.763910 48 H 6.133540 6.938207 4.167528 11.329916 6.999967 11 12 13 14 15 11 C 0.000000 12 C 2.547015 0.000000 13 C 3.400739 1.567247 0.000000 14 C 4.802310 2.549064 1.549352 0.000000 15 C 5.895559 3.924628 2.550698 1.532095 0.000000 16 C 5.474930 2.974066 2.517665 1.503822 2.469333 17 C 7.230871 4.770161 4.803935 3.901441 4.655045 18 C 6.694577 4.366853 4.260745 3.653523 4.326594 19 C 10.458819 8.985019 8.967521 8.927944 9.267098 20 C 7.427073 5.357152 5.292548 4.927910 5.471048 21 C 8.376079 6.358485 6.507765 6.116963 6.749006 22 C 9.281601 7.458926 7.597009 7.330361 7.878494 23 C 9.325242 7.683688 7.656797 7.542292 7.931385 24 C 8.467008 6.865169 6.641854 6.605490 6.868471 25 C 7.478877 5.662911 5.380058 5.240068 5.553788 26 C 3.319485 2.528314 1.520032 2.510039 2.979915 27 C 3.695565 3.579121 2.527137 3.604742 3.662186 28 C 4.339208 4.714958 3.801467 4.754720 4.664632 29 C 4.661332 5.082237 4.349291 5.111536 5.105377 30 C 4.367168 4.410102 3.855217 4.411885 4.642107 31 C 3.698480 3.128863 2.563494 3.101489 3.602934 32 H 3.113658 4.453618 5.247749 6.647694 7.657829 33 H 1.077023 2.881881 3.579940 4.859421 5.892674 34 H 4.361684 2.629628 1.915906 2.487186 3.091862 35 H 4.906393 2.735465 2.139507 1.085778 2.151387 36 H 8.146678 5.723610 5.860219 4.936529 5.653439 37 H 8.571193 6.469447 6.763387 6.257353 7.008619 38 H 10.097939 8.302259 8.546300 8.253687 8.854115 39 H 8.746344 7.344918 7.001392 7.090022 7.213532 40 H 6.958385 5.205680 4.686578 4.627904 4.784220 41 H 3.969915 3.815670 2.722203 3.855903 3.824821 42 H 5.479031 6.123389 5.429260 6.161369 6.071897 43 H 5.023419 5.095917 4.707527 5.091285 5.358524 44 H 2.760732 1.085891 2.190968 2.806633 4.226037 45 H 3.319315 1.090928 2.193769 2.758573 4.195877 46 H 6.076550 4.227732 2.778468 2.169394 1.094877 47 H 6.847844 4.715250 3.499631 2.170500 1.090825 48 H 5.866715 4.245432 2.811889 2.166526 1.091851 16 17 18 19 20 16 C 0.000000 17 C 2.421736 0.000000 18 C 2.208932 1.366907 0.000000 19 C 7.733584 6.596666 5.704668 0.000000 20 C 3.583727 2.522543 1.471971 4.232941 0.000000 21 C 4.688965 3.000859 2.492427 3.738401 1.395065 22 C 5.956517 4.380661 3.770635 2.474878 2.420882 23 C 6.312039 5.181505 4.265859 1.438959 2.794042 24 C 5.533912 4.920679 3.758940 2.458806 2.419148 25 C 4.148002 3.738729 2.477110 3.727584 1.394817 26 C 3.848199 6.219058 5.740443 10.347400 6.774334 27 C 4.867695 7.228896 6.558979 10.619328 7.407374 28 C 6.121515 8.516957 7.909604 11.962252 8.787075 29 C 6.568526 8.963402 8.543992 12.992366 9.569472 30 C 5.862011 8.183438 7.946789 12.790216 9.104193 31 C 4.509125 6.811914 6.582621 11.530012 7.762238 32 H 6.798425 7.976404 7.103657 9.044145 7.224841 33 H 5.740283 7.634373 7.227507 11.355697 8.106861 34 H 2.458181 4.213510 3.200616 7.158955 3.825078 35 H 2.115650 4.241785 4.306076 9.797055 5.684856 36 H 3.479555 1.077774 2.207423 6.574137 2.914879 37 H 4.775806 2.706541 2.708611 4.610421 2.151299 38 H 6.839284 5.044014 4.643819 2.702384 3.403868 39 H 6.180428 5.859446 4.628080 2.678367 3.403235 40 H 3.776706 4.010190 2.675335 4.598461 2.145638 41 H 4.898746 7.148587 6.301176 9.876699 6.963812 42 H 7.630773 10.027015 9.618444 14.013718 10.638945 43 H 6.507893 8.738120 8.643650 13.674367 9.873618 44 H 3.364232 5.087490 4.958939 9.870275 6.089631 45 H 2.583841 3.927236 3.524329 8.118774 4.463891 46 H 2.757651 4.789792 4.177305 8.586608 5.086875 47 H 2.676400 4.461176 4.369534 9.420556 5.564507 48 H 3.422738 5.685331 5.381382 10.251737 6.519696 21 22 23 24 25 21 C 0.000000 22 C 1.389860 0.000000 23 C 2.416923 1.410619 0.000000 24 C 2.795937 2.441817 1.408657 0.000000 25 C 2.412809 2.797509 2.416002 1.388649 0.000000 26 C 8.016047 9.085493 9.072864 7.983297 6.760552 27 C 8.712081 9.652430 9.442344 8.238517 7.137423 28 C 10.093659 11.036896 10.806826 9.582372 8.502356 29 C 10.835109 11.876197 11.774142 10.606570 9.446770 30 C 10.300676 11.438301 11.498304 10.426965 9.181535 31 C 8.933787 10.093086 10.211230 9.191312 7.916517 32 H 7.960826 8.443337 8.230214 7.502167 6.972002 33 H 9.087306 10.076263 10.171899 9.291087 8.222899 34 H 5.128522 6.039742 5.901613 4.797634 3.609050 35 H 6.759058 8.042961 8.387413 7.540519 6.162324 36 H 2.894414 4.209814 5.230643 5.246256 4.250654 37 H 1.082792 2.139066 3.396979 3.878507 3.394526 38 H 2.153129 1.082894 2.166672 3.423117 3.880368 39 H 3.880983 3.425633 2.166943 1.085047 2.152037 40 H 3.390913 3.879291 3.397922 2.142296 1.081822 41 H 8.290471 9.116310 8.772134 7.514363 6.514736 42 H 11.911053 12.942616 12.813972 11.626334 10.486608 43 H 11.020697 12.209159 12.353656 11.329945 10.052673 44 H 7.007419 8.186523 8.537974 7.790860 6.550042 45 H 5.362487 6.476382 6.801671 6.106502 4.918943 46 H 6.436604 7.437418 7.315741 6.152315 4.917652 47 H 6.754543 7.919652 8.071283 7.099889 5.784795 48 H 7.810346 8.929507 8.937617 7.825616 6.537733 26 27 28 29 30 26 C 0.000000 27 C 1.391638 0.000000 28 C 2.406540 1.385553 0.000000 29 C 2.829798 2.427458 1.380766 0.000000 30 C 2.453420 2.786792 2.376474 1.387868 0.000000 31 C 1.399428 2.377536 2.718830 2.396639 1.392206 32 H 5.669054 5.646440 6.452973 7.213843 7.239117 33 H 3.125176 3.582272 3.966734 3.986883 3.571897 34 H 3.191112 3.613253 4.998175 5.879216 5.639808 35 H 2.714557 3.999511 4.957789 5.017844 4.067555 36 H 7.269211 8.301402 9.583584 9.997947 9.172269 37 H 8.277269 9.113252 10.478455 11.104290 10.445513 38 H 10.049477 10.662548 12.047993 12.855864 12.370714 39 H 8.231242 8.305540 9.599169 10.715686 10.675459 40 H 5.966385 6.226902 7.569395 8.563911 8.391383 41 H 2.146607 1.085031 2.147276 3.402506 3.871585 42 H 3.909941 3.401045 2.142295 1.080349 2.155641 43 H 3.421727 3.870475 3.373696 2.161249 1.084166 44 H 2.751340 3.984630 4.920919 4.988022 4.070932 45 H 3.473152 4.483813 5.704892 6.137702 5.451570 46 H 3.319504 3.668792 4.761203 5.465945 5.242765 47 H 3.982509 4.719340 5.640743 5.961077 5.398773 48 H 2.639664 3.176102 3.926869 4.242664 3.852562 31 32 33 34 35 31 C 0.000000 32 H 6.511792 0.000000 33 H 3.105517 4.141115 0.000000 34 H 4.431697 5.012673 4.919192 0.000000 35 H 2.780528 7.117818 4.766066 3.475478 0.000000 36 H 7.803862 8.775143 8.558126 5.251196 5.185378 37 H 9.057911 8.365054 9.221039 5.628329 6.744812 38 H 11.010664 9.173646 10.899109 7.052864 8.902417 39 H 9.514058 7.598412 9.591357 5.095181 8.088328 40 H 7.185174 6.638400 7.658528 2.851105 5.634096 41 H 3.370007 5.299688 4.130381 3.179253 4.492678 42 H 3.386826 7.982670 4.740569 6.930294 6.024409 43 H 2.144426 8.025828 4.100609 6.562228 4.547798 44 H 2.828129 5.144031 2.740204 3.606899 2.550406 45 H 4.126166 4.570820 3.817544 2.519590 3.052344 46 H 4.249158 7.441571 6.224685 2.674088 3.059465 47 H 4.401754 8.614126 6.815248 3.906062 2.516339 48 H 3.050132 7.895923 5.701149 3.753244 2.466837 36 37 38 39 40 36 H 0.000000 37 H 2.279130 0.000000 38 H 4.672406 2.470273 0.000000 39 H 6.258627 4.963529 4.321118 0.000000 40 H 4.723680 4.285211 4.962159 2.474724 0.000000 41 H 8.222958 8.805281 10.149793 7.478492 5.558525 42 H 11.057210 12.184376 13.926917 11.696195 9.583628 43 H 9.676387 11.081008 13.108716 11.630971 9.304900 44 H 5.973159 6.973015 8.973751 8.331561 6.140094 45 H 4.827731 5.430154 7.279133 6.694484 4.634614 46 H 5.799571 6.857472 8.461566 6.378780 4.035474 47 H 5.351629 6.929725 8.848961 7.516314 5.123761 48 H 6.680701 8.068289 9.914252 8.097086 5.705320 41 42 43 44 45 41 H 0.000000 42 H 4.284274 0.000000 43 H 4.955392 2.512925 0.000000 44 H 4.466355 5.982088 4.556953 0.000000 45 H 4.554323 7.189923 6.109305 1.770185 0.000000 46 H 3.517463 6.423885 6.079686 4.764491 4.414575 47 H 4.902169 6.878836 5.981178 4.904584 4.845105 48 H 3.546730 5.143777 4.556393 4.421519 4.753593 46 47 48 46 H 0.000000 47 H 1.776612 0.000000 48 H 1.775891 1.770906 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318272 0.0717181 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.3297827372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2877261734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.042011 0.011003 -0.017953 Rot= 0.999999 -0.000498 -0.000506 0.001009 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3662 3555. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2211 1152. Error on total polarization charges = 0.00594 SCF Done: E(RwB97XD) = -1794.98502868 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 0.002437826 0.000557798 -0.002186166 2 9 0.002352991 -0.001507234 -0.000392266 3 9 -0.001638283 0.000648418 0.000713457 4 8 -0.001303716 -0.000175820 0.005015244 5 7 -0.009808420 -0.004507143 -0.006208497 6 7 -0.001003855 0.000835515 -0.004888899 7 7 -0.003898628 -0.003461334 0.002739813 8 7 -0.004633539 0.000873428 0.000272889 9 7 -0.009411778 0.005515084 -0.007395697 10 6 0.008534088 0.001968692 0.003971061 11 6 -0.001517190 -0.005349872 0.001536935 12 6 0.006655468 0.001585283 -0.001155595 13 6 0.007574819 0.005466255 0.003912041 14 6 -0.001604711 -0.004070555 0.003161785 15 6 0.002608500 -0.001052873 -0.002594858 16 6 -0.002286552 0.003795233 -0.003150195 17 6 0.001544259 -0.000650885 -0.000854389 18 6 -0.001063566 -0.001194258 0.006332154 19 6 0.007149408 -0.003858437 0.006040939 20 6 -0.001012186 0.001248809 -0.002868182 21 6 0.004011020 -0.002850714 0.005946538 22 6 0.006163809 -0.002450240 -0.007124864 23 6 -0.004096304 0.002438868 -0.003382573 24 6 -0.003666919 0.001142795 0.006762639 25 6 0.005187482 -0.003104839 0.002171733 26 6 -0.002602601 0.006579466 -0.003097866 27 6 0.003246152 -0.001456371 0.000300607 28 6 0.004871809 -0.003215052 0.000467552 29 6 -0.001727274 0.001129377 -0.000963422 30 6 -0.001768383 -0.002175909 0.007877025 31 6 0.000862169 0.002645771 -0.004334201 32 1 0.002509190 0.000397029 0.001380361 33 1 -0.002356098 0.000096886 -0.001808501 34 1 0.002781302 0.000176236 -0.003902171 35 1 -0.004635098 0.001339103 -0.000665814 36 1 -0.000349522 -0.000632059 0.001030171 37 1 -0.000538353 0.000365364 0.001301814 38 1 0.000095124 -0.000157109 0.000614809 39 1 -0.000587124 0.000253630 0.000744475 40 1 0.000030102 0.000233725 -0.001337647 41 1 -0.001844702 0.001185453 -0.000837074 42 1 0.000607292 0.000400198 -0.001971403 43 1 0.000232023 -0.000340666 0.000662685 44 1 -0.002909519 0.001986824 -0.000644214 45 1 -0.000620971 -0.000900891 -0.000565082 46 1 -0.001521042 0.001402927 -0.000225203 47 1 -0.000999503 -0.000385877 0.000228375 48 1 -0.000048996 -0.000770031 -0.000630323 ------------------------------------------------------------------- Cartesian Forces: Max 0.009808420 RMS 0.003302954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013160784 RMS 0.002469928 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99998. Iteration 1 RMS(Cart)= 0.06183375 RMS(Int)= 0.00035602 Iteration 2 RMS(Cart)= 0.00106471 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28438 -0.00220 -0.00548 0.00000 -0.00548 3.27890 R2 3.23806 0.00433 0.01015 0.00000 0.01015 3.24821 R3 2.56780 -0.00251 -0.00528 0.00000 -0.00528 2.56252 R4 2.54222 -0.00186 -0.00571 0.00000 -0.00571 2.53651 R5 2.65259 0.00142 -0.00296 0.00000 -0.00296 2.64963 R6 1.84639 -0.00399 -0.00867 0.00000 -0.00867 1.83772 R7 2.55358 0.00278 0.00119 0.00000 0.00119 2.55477 R8 2.55479 -0.00680 -0.01148 0.00000 -0.01148 2.54331 R9 2.76172 -0.01176 -0.03030 0.00000 -0.03030 2.73141 R10 2.48913 0.00183 0.00484 0.00000 0.00484 2.49397 R11 2.56810 0.00042 0.00090 0.00000 0.00090 2.56900 R12 2.49302 0.00240 0.00025 0.00000 0.00025 2.49327 R13 2.45968 0.00096 0.00074 0.00000 0.00074 2.46042 R14 2.60038 0.00352 0.00642 0.00000 0.00642 2.60680 R15 2.20157 -0.01316 -0.01058 0.00000 -0.01058 2.19099 R16 2.03564 0.00288 0.00629 0.00000 0.00629 2.04192 R17 2.03528 0.00276 0.00676 0.00000 0.00676 2.04204 R18 2.96167 -0.00916 -0.02565 0.00000 -0.02565 2.93602 R19 2.05204 0.00357 0.00932 0.00000 0.00932 2.06136 R20 2.06155 -0.00021 -0.00071 0.00000 -0.00071 2.06084 R21 2.92785 0.00734 0.02815 0.00000 0.02815 2.95600 R22 2.87244 0.00282 0.01169 0.00000 0.01169 2.88414 R23 2.89524 0.00258 0.00627 0.00000 0.00627 2.90151 R24 2.84181 0.00239 0.00454 0.00000 0.00454 2.84635 R25 2.05182 0.00456 0.01274 0.00000 0.01274 2.06456 R26 2.06902 -0.00206 -0.00579 0.00000 -0.00579 2.06323 R27 2.06136 0.00107 0.00333 0.00000 0.00333 2.06469 R28 2.06330 0.00038 0.00086 0.00000 0.00086 2.06416 R29 2.58308 -0.00082 -0.00185 0.00000 -0.00185 2.58123 R30 2.03670 0.00116 0.00359 0.00000 0.00359 2.04029 R31 2.78162 0.00362 0.00532 0.00000 0.00532 2.78695 R32 2.71924 -0.00304 -0.00551 0.00000 -0.00551 2.71373 R33 2.63629 0.00371 0.00877 0.00000 0.00877 2.64506 R34 2.63582 0.00302 0.00836 0.00000 0.00836 2.64419 R35 2.62646 -0.00411 -0.00810 0.00000 -0.00810 2.61835 R36 2.04618 0.00108 0.00350 0.00000 0.00350 2.04968 R37 2.66568 -0.00992 -0.02154 0.00000 -0.02154 2.64415 R38 2.04637 0.00059 0.00202 0.00000 0.00202 2.04839 R39 2.66198 -0.00822 -0.01891 0.00000 -0.01891 2.64306 R40 2.62417 -0.00233 -0.00465 0.00000 -0.00465 2.61952 R41 2.05044 -0.00087 -0.00196 0.00000 -0.00196 2.04848 R42 2.04435 0.00133 0.00333 0.00000 0.00333 2.04768 R43 2.62982 0.00185 0.00356 0.00000 0.00356 2.63338 R44 2.64454 -0.00402 -0.00892 0.00000 -0.00892 2.63562 R45 2.61831 -0.00054 0.00003 0.00000 0.00003 2.61835 R46 2.05041 -0.00234 -0.00642 0.00000 -0.00642 2.04399 R47 2.60927 0.00333 0.00845 0.00000 0.00845 2.61772 R48 2.62269 0.00252 0.00473 0.00000 0.00473 2.62742 R49 2.04156 0.00205 0.00533 0.00000 0.00533 2.04690 R50 2.63089 -0.00699 -0.01530 0.00000 -0.01530 2.61559 R51 2.04878 -0.00061 -0.00130 0.00000 -0.00130 2.04748 A1 1.55535 0.00283 0.00706 0.00000 0.00706 1.56240 A2 1.84611 0.00488 0.02012 0.00000 0.02012 1.86624 A3 1.91484 -0.00048 -0.00203 0.00000 -0.00203 1.91282 A4 2.10292 0.00191 0.00481 0.00000 0.00481 2.10773 A5 2.26358 -0.00146 -0.00316 0.00000 -0.00316 2.26041 A6 1.77513 0.00438 0.01155 0.00000 0.01155 1.78667 A7 1.77211 0.00516 0.01304 0.00000 0.01304 1.78515 A8 1.93968 0.00619 0.01904 0.00000 0.01904 1.95873 A9 2.03085 -0.00796 -0.01994 0.00000 -0.01994 2.01091 A10 2.11210 0.00409 0.00998 0.00000 0.00998 2.12208 A11 2.14020 0.00387 0.00997 0.00000 0.00997 2.15017 A12 1.93183 -0.00109 -0.00262 0.00000 -0.00262 1.92920 A13 2.14744 -0.00057 -0.00334 0.00000 -0.00334 2.14409 A14 2.20392 0.00167 0.00596 0.00000 0.00596 2.20988 A15 1.98937 -0.01039 -0.03456 0.00000 -0.03456 1.95482 A16 1.89463 0.00313 0.01058 0.00000 0.01058 1.90521 A17 1.83840 0.00428 0.01796 0.00000 0.01796 1.85636 A18 1.92010 0.00291 0.00887 0.00000 0.00887 1.92898 A19 1.91883 0.00163 -0.00089 0.00000 -0.00089 1.91795 A20 1.89925 -0.00129 -0.00081 0.00000 -0.00081 1.89844 A21 1.91476 0.00097 0.00139 0.00000 0.00139 1.91615 A22 1.92759 0.00033 0.00168 0.00000 0.00168 1.92927 A23 1.87165 -0.00086 -0.00439 0.00000 -0.00439 1.86726 A24 1.91548 -0.00109 0.00093 0.00000 0.00093 1.91640 A25 1.91898 -0.00241 -0.01193 0.00000 -0.01193 1.90704 A26 1.91497 0.00305 0.01209 0.00000 0.01209 1.92706 A27 1.95019 -0.00105 -0.00771 0.00000 -0.00771 1.94248 A28 1.93886 -0.00156 -0.01170 0.00000 -0.01170 1.92716 A29 1.87198 0.00170 0.01285 0.00000 0.01285 1.88483 A30 1.89979 0.00255 0.01565 0.00000 0.01565 1.91544 A31 1.90848 -0.00086 -0.00504 0.00000 -0.00504 1.90344 A32 1.89348 -0.00082 -0.00415 0.00000 -0.00415 1.88934 A33 1.92391 -0.00058 -0.00332 0.00000 -0.00332 1.92059 A34 1.92964 -0.00046 -0.00207 0.00000 -0.00207 1.92757 A35 1.92308 0.00148 0.00506 0.00000 0.00506 1.92814 A36 1.89800 0.00036 0.00177 0.00000 0.00177 1.89976 A37 1.89556 -0.00037 -0.00031 0.00000 -0.00031 1.89525 A38 1.89290 -0.00044 -0.00111 0.00000 -0.00111 1.89180 A39 1.99833 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2.09227 A58 2.08412 0.00068 0.01061 0.00000 0.01061 2.09473 A59 2.09475 0.00177 0.00143 0.00000 0.00143 2.09618 A60 2.08506 0.00145 0.00471 0.00000 0.00471 2.08977 A61 2.09649 -0.00120 -0.00330 0.00000 -0.00330 2.09319 A62 2.10163 -0.00025 -0.00141 0.00000 -0.00141 2.10022 A63 2.10681 -0.00079 -0.00090 0.00000 -0.00090 2.10591 A64 2.08637 0.00011 -0.00256 0.00000 -0.00256 2.08381 A65 2.08997 0.00068 0.00348 0.00000 0.00348 2.09345 A66 2.10094 -0.00043 -0.00288 0.00000 -0.00288 2.09806 A67 2.14270 -0.00098 -0.00257 0.00000 -0.00257 2.14013 A68 2.03896 0.00141 0.00552 0.00000 0.00552 2.04448 A69 2.09644 -0.00078 -0.00309 0.00000 -0.00309 2.09336 A70 2.08829 0.00025 -0.00073 0.00000 -0.00073 2.08756 A71 2.09838 0.00053 0.00385 0.00000 0.00385 2.10223 A72 2.06536 0.00139 0.00546 0.00000 0.00546 2.07082 A73 2.07656 0.00046 -0.00082 0.00000 -0.00082 2.07573 A74 2.14127 -0.00184 -0.00464 0.00000 -0.00464 2.13663 A75 2.06411 -0.00065 -0.00075 0.00000 -0.00075 2.06336 A76 2.10373 -0.00016 -0.00388 0.00000 -0.00388 2.09984 A77 2.11534 0.00081 0.00464 0.00000 0.00464 2.11998 A78 2.07871 0.00087 0.00245 0.00000 0.00245 2.08116 A79 2.11941 0.00006 0.00022 0.00000 0.00022 2.11964 A80 2.08506 -0.00093 -0.00267 0.00000 -0.00267 2.08239 A81 2.09193 -0.00211 -0.00719 0.00000 -0.00719 2.08474 A82 2.04423 0.00112 0.00678 0.00000 0.00678 2.05102 A83 2.14688 0.00099 0.00051 0.00000 0.00051 2.14739 A84 3.16164 -0.00142 -0.02139 0.00000 -0.02139 3.14025 A85 3.13618 0.00046 0.00741 0.00000 0.00741 3.14358 D1 0.00102 -0.00023 -0.00152 0.00000 -0.00152 -0.00050 D2 3.13236 -0.00018 -0.00344 0.00000 -0.00344 3.12892 D3 0.00300 0.00037 0.00535 0.00000 0.00535 0.00835 D4 -3.11201 0.00021 0.00129 0.00000 0.00129 -3.11072 D5 1.21115 0.00098 0.00806 0.00000 0.00806 1.21920 D6 -0.90248 0.00149 0.00491 0.00000 0.00491 -0.89758 D7 -2.98846 -0.00186 -0.00801 0.00000 -0.00801 -2.99646 D8 -0.00553 0.00094 0.01194 0.00000 0.01194 0.00641 D9 3.07686 0.00041 0.00597 0.00000 0.00597 3.08282 D10 0.00515 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0.00713 0.00000 0.00713 0.01437 D29 3.13534 0.00018 0.00934 0.00000 0.00934 -3.13851 D30 0.93119 -0.00026 -0.00151 0.00000 -0.00151 0.92968 D31 3.05210 0.00007 0.00207 0.00000 0.00207 3.05417 D32 -1.12312 0.00164 0.01003 0.00000 0.01003 -1.11308 D33 3.06377 -0.00136 -0.00559 0.00000 -0.00559 3.05819 D34 -1.09850 -0.00103 -0.00201 0.00000 -0.00201 -1.10051 D35 1.00947 0.00054 0.00596 0.00000 0.00596 1.01542 D36 -1.12807 -0.00011 -0.00155 0.00000 -0.00155 -1.12961 D37 0.99285 0.00022 0.00203 0.00000 0.00203 0.99488 D38 3.10081 0.00179 0.00999 0.00000 0.00999 3.11081 D39 -1.03284 -0.00054 0.00195 0.00000 0.00195 -1.03089 D40 1.09250 0.00089 0.00842 0.00000 0.00842 1.10092 D41 -3.12414 0.00005 0.00453 0.00000 0.00453 -3.11962 D42 3.13714 -0.00126 -0.00148 0.00000 -0.00148 3.13567 D43 -1.02071 0.00018 0.00500 0.00000 0.00500 -1.01571 D44 1.04584 -0.00066 0.00110 0.00000 0.00110 1.04693 D45 1.02676 0.00047 0.00505 0.00000 0.00505 1.03181 D46 -3.13109 0.00191 0.01152 0.00000 0.01152 -3.11957 D47 -1.06455 0.00107 0.00762 0.00000 0.00762 -1.05692 D48 -0.04414 0.00103 0.00967 0.00000 0.00967 -0.03447 D49 3.13526 0.00103 0.00734 0.00000 0.00734 -3.14059 D50 2.03673 0.00035 0.00223 0.00000 0.00223 2.03896 D51 -1.06705 0.00035 -0.00010 0.00000 -0.00010 -1.06715 D52 -2.13819 -0.00058 0.00341 0.00000 0.00341 -2.13477 D53 1.04122 -0.00058 0.00108 0.00000 0.00108 1.04230 D54 1.00723 -0.00049 -0.00444 0.00000 -0.00444 1.00279 D55 3.10633 -0.00072 -0.00571 0.00000 -0.00571 3.10062 D56 -1.08464 -0.00061 -0.00515 0.00000 -0.00515 -1.08979 D57 -1.14046 0.00041 0.00468 0.00000 0.00468 -1.13578 D58 0.95864 0.00018 0.00341 0.00000 0.00341 0.96205 D59 3.05085 0.00029 0.00397 0.00000 0.00397 3.05482 D60 3.07694 0.00041 0.00350 0.00000 0.00350 3.08043 D61 -1.10714 0.00018 0.00223 0.00000 0.00223 -1.10492 D62 0.98507 0.00029 0.00278 0.00000 0.00278 0.98785 D63 2.35398 0.00057 0.01032 0.00000 0.01032 2.36431 D64 -0.79881 0.00060 0.00815 0.00000 0.00815 -0.79066 D65 -1.77473 -0.00004 0.00348 0.00000 0.00348 -1.77125 D66 1.35566 -0.00001 0.00131 0.00000 0.00131 1.35697 D67 0.30046 -0.00010 0.00396 0.00000 0.00396 0.30442 D68 -2.85233 -0.00007 0.00179 0.00000 0.00179 -2.85055 D69 -0.00641 -0.00043 -0.00804 0.00000 -0.00804 -0.01445 D70 -3.13364 -0.00026 -0.01015 0.00000 -0.01015 3.13940 D71 3.10597 -0.00023 -0.00354 0.00000 -0.00354 3.10243 D72 -0.02126 -0.00006 -0.00565 0.00000 -0.00565 -0.02691 D73 2.82885 -0.00004 0.00147 0.00000 0.00147 2.83032 D74 -0.31728 0.00007 0.00696 0.00000 0.00696 -0.31032 D75 -0.32773 -0.00024 0.00365 0.00000 0.00365 -0.32408 D76 2.80932 -0.00012 0.00914 0.00000 0.00914 2.81846 D77 3.12110 0.00014 0.00879 0.00000 0.00879 3.12989 D78 -0.03813 0.00002 0.00614 0.00000 0.00614 -0.03199 D79 -0.01594 0.00001 0.00330 0.00000 0.00330 -0.01264 D80 3.10801 -0.00011 0.00065 0.00000 0.00065 3.10867 D81 -3.12463 -0.00015 -0.00886 0.00000 -0.00886 -3.13349 D82 0.00813 -0.00006 -0.00536 0.00000 -0.00536 0.00278 D83 0.01247 -0.00002 -0.00344 0.00000 -0.00344 0.00903 D84 -3.13795 0.00007 0.00007 0.00000 0.00007 -3.13789 D85 0.00793 0.00003 -0.00066 0.00000 -0.00066 0.00728 D86 3.13939 -0.00001 -0.00062 0.00000 -0.00062 3.13877 D87 -3.11614 0.00013 0.00187 0.00000 0.00187 -3.11428 D88 0.01531 0.00009 0.00191 0.00000 0.00191 0.01722 D89 3.14154 -0.00006 -0.00170 0.00000 -0.00170 3.13984 D90 0.00353 -0.00001 -0.00172 0.00000 -0.00172 0.00180 D91 0.01004 -0.00002 -0.00173 0.00000 -0.00173 0.00830 D92 -3.12798 0.00003 -0.00176 0.00000 -0.00176 -3.12973 D93 3.13822 0.00005 0.00158 0.00000 0.00158 3.13979 D94 0.00056 -0.00001 -0.00001 0.00000 -0.00001 0.00055 D95 -0.00692 0.00000 0.00155 0.00000 0.00155 -0.00536 D96 3.13861 -0.00005 -0.00003 0.00000 -0.00003 3.13858 D97 -0.00110 -0.00002 0.00098 0.00000 0.00098 -0.00013 D98 -3.13385 -0.00010 -0.00252 0.00000 -0.00252 -3.13637 D99 3.13654 0.00004 0.00256 0.00000 0.00256 3.13910 D100 0.00380 -0.00005 -0.00093 0.00000 -0.00093 0.00286 D101 -3.10440 -0.00020 -0.00277 0.00000 -0.00277 -3.10716 D102 0.02450 0.00003 0.00065 0.00000 0.00065 0.02516 D103 0.00157 -0.00026 -0.00072 0.00000 -0.00072 0.00085 D104 3.13047 -0.00002 0.00270 0.00000 0.00270 3.13317 D105 -0.01794 -0.00013 -0.00760 0.00000 -0.00760 -0.02554 D106 3.10465 0.00017 0.00064 0.00000 0.00064 3.10529 D107 -3.12298 -0.00009 -0.00970 0.00000 -0.00970 -3.13268 D108 -0.00039 0.00021 -0.00146 0.00000 -0.00146 -0.00185 D109 3.13904 0.00013 0.00144 0.00000 0.00144 3.14048 D110 -0.00144 0.00015 0.00217 0.00000 0.00217 0.00073 D111 0.01022 -0.00010 -0.00197 0.00000 -0.00197 0.00824 D112 -3.13026 -0.00009 -0.00125 0.00000 -0.00125 -3.13151 D113 -3.14045 0.00006 -0.00066 0.00000 -0.00066 -3.14111 D114 -0.00133 0.00002 0.00045 0.00000 0.00045 -0.00087 D115 0.00002 0.00004 -0.00138 0.00000 -0.00138 -0.00136 D116 3.13914 0.00000 -0.00027 0.00000 -0.00027 3.13887 D117 0.00116 -0.00009 -0.00078 0.00000 -0.00078 0.00039 D118 3.13943 -0.00003 0.00187 0.00000 0.00187 3.14130 D119 -3.13795 -0.00005 -0.00189 0.00000 -0.00189 -3.13983 D120 0.00032 0.00001 0.00076 0.00000 0.00076 0.00108 D121 3.12208 0.00022 0.01018 0.00000 0.01018 3.13226 D122 -0.00099 -0.00003 0.00223 0.00000 0.00223 0.00124 D123 -0.01625 0.00015 0.00758 0.00000 0.00758 -0.00867 D124 -3.13933 -0.00010 -0.00037 0.00000 -0.00037 -3.13969 Item Value Threshold Converged? Maximum Force 0.013161 0.000002 NO RMS Force 0.002470 0.000001 NO Maximum Displacement 0.280388 0.000006 NO RMS Displacement 0.062036 0.000004 NO Predicted change in Energy=-1.890854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989267 7.925541 6.668340 2 9 0 -2.028223 10.802312 2.837157 3 9 0 2.391083 9.503483 -0.018410 4 8 0 1.075362 8.397869 4.446936 5 7 0 1.119890 11.156117 5.091824 6 7 0 2.129497 10.893438 5.951705 7 7 0 2.733815 12.507410 4.485921 8 7 0 -0.506211 7.357885 6.483816 9 7 0 3.781034 4.284456 11.992069 10 6 0 3.068728 11.728278 5.548423 11 6 0 1.501771 12.113264 4.226158 12 6 0 -0.106910 10.393147 5.136783 13 6 0 -0.065863 9.168164 4.181989 14 6 0 -1.361308 8.310566 4.364276 15 6 0 -1.360242 7.093006 3.428844 16 6 0 -1.492461 7.854042 5.793646 17 6 0 -2.205980 7.239924 8.036160 18 6 0 -0.887112 7.011700 7.763653 19 6 0 2.993951 4.749281 11.278842 20 6 0 0.112625 6.436713 8.682846 21 6 0 -0.104844 6.412650 10.065344 22 6 0 0.834272 5.857811 10.919760 23 6 0 2.016925 5.323371 10.396760 24 6 0 2.249885 5.351623 9.017938 25 6 0 1.301808 5.905269 8.171681 26 6 0 0.050681 9.656705 2.740778 27 6 0 1.176474 9.341456 1.982412 28 6 0 1.295292 9.822036 0.688298 29 6 0 0.326962 10.619190 0.100283 30 6 0 -0.801763 10.940564 0.845826 31 6 0 -0.918482 10.458272 2.137932 32 1 0 4.028410 11.781780 6.042096 33 1 0 0.857908 12.485122 3.442026 34 1 0 0.938969 7.978526 5.313694 35 1 0 -2.220433 8.942261 4.126649 36 1 0 -2.753900 7.027042 8.941788 37 1 0 -1.006059 6.846839 10.484555 38 1 0 0.661440 5.844423 11.989770 39 1 0 3.168324 4.939309 8.616011 40 1 0 1.476606 5.924563 7.102461 41 1 0 1.956727 8.728773 2.413403 42 1 0 0.456119 10.978323 -0.913425 43 1 0 -1.591119 11.560463 0.437700 44 1 0 -0.943933 11.045954 4.885530 45 1 0 -0.221633 10.056379 6.167669 46 1 0 -0.473666 6.482272 3.610622 47 1 0 -2.250287 6.481978 3.596802 48 1 0 -1.354221 7.413456 2.384618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886449 0.000000 3 F 8.726436 5.419547 0.000000 4 O 4.656065 4.243227 4.784644 0.000000 5 N 5.459598 3.888357 5.519205 2.832984 0.000000 6 N 5.960179 5.195705 6.135362 3.098934 1.351925 7 N 7.649193 5.320037 5.424946 4.431740 2.190403 8 N 2.553791 5.242016 7.434840 2.780615 4.359865 9 N 9.350752 12.650784 13.168971 9.009432 10.095286 10 C 7.239774 5.846990 6.033121 4.034651 2.081782 11 C 6.608381 4.013574 5.061442 3.746295 1.345860 12 C 4.091788 3.024424 5.797196 2.419667 1.445401 13 C 4.033899 2.886152 4.877743 1.402121 2.487121 14 C 2.847316 2.997610 5.891640 2.439634 3.844845 15 C 3.720373 3.815134 5.636169 2.944715 5.042364 16 C 1.735117 4.209534 7.182100 2.950100 4.268564 17 C 1.718878 6.304906 9.546349 4.999057 5.921748 18 C 2.540447 6.319909 8.804320 4.095532 5.323807 19 C 8.194160 11.537915 12.271666 7.979231 9.101585 20 C 3.987051 7.603537 9.503068 4.766123 6.015214 21 C 4.706205 8.672670 10.838126 6.074577 6.981143 22 C 6.080257 9.898002 11.634351 6.957547 7.881526 23 C 6.762719 10.174951 11.228940 6.763097 7.935235 24 C 6.292407 9.285165 9.945525 5.617222 7.098127 25 C 4.975426 7.970401 9.011729 4.487545 6.090158 26 C 5.259654 2.375615 3.621336 2.354913 2.986446 27 C 6.427763 3.624193 2.346234 2.640920 3.600644 28 C 7.597042 4.077289 1.342263 4.025416 4.604517 29 C 7.835337 3.615371 2.349359 4.938397 5.082569 30 C 6.912106 2.342801 3.606434 4.791334 4.665588 31 C 5.588155 1.356026 4.063822 3.681328 3.656150 32 H 8.031847 6.921980 6.678414 4.766118 3.123133 33 H 6.782304 3.395213 4.818237 4.214589 2.134648 34 H 4.155589 4.786568 5.732840 0.972482 3.190461 35 H 2.843417 2.271459 6.225959 3.355773 4.121952 36 H 2.455863 7.214277 10.624912 6.061857 6.846732 37 H 4.433983 8.670253 11.353881 6.571975 7.222956 38 H 6.780585 10.751060 12.671889 7.974068 8.718138 39 H 7.115261 9.735198 9.797398 5.807178 7.434022 40 H 4.912881 7.366755 8.021953 3.651034 5.615965 41 H 6.573624 4.512090 2.588929 2.240883 3.710287 42 H 8.869798 4.502199 2.592352 5.981277 6.044437 43 H 7.347677 2.554065 4.505234 5.760737 5.401291 44 H 4.135068 2.330424 6.127820 3.358909 2.077032 45 H 3.528589 3.861670 6.737919 2.719150 2.041214 46 H 4.214370 4.655926 5.523076 2.601619 5.155406 47 H 3.473372 4.392227 6.613740 3.931069 5.953214 48 H 4.613663 3.484740 4.916305 3.335431 5.240010 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441873 6.403669 0.000000 9 N 9.104516 11.182840 7.626748 0.000000 10 C 1.319753 1.359458 5.723241 9.871091 0.000000 11 C 2.204434 1.319379 5.634061 11.260313 2.086134 12 C 2.432264 3.600479 3.344661 9.971317 3.469395 13 C 3.305763 4.368197 2.961321 9.982312 4.271650 14 C 4.623513 5.865009 2.476135 10.041736 5.719107 15 C 5.743378 6.869825 3.183141 10.375427 6.752344 16 C 4.730908 6.420701 1.301996 8.886627 5.989515 17 C 6.040652 8.046875 2.304973 7.760692 7.359124 18 C 5.239368 7.352379 1.379461 6.863596 6.542325 19 C 8.177795 10.315039 6.484460 1.159420 9.030487 20 C 5.602616 7.831870 2.463178 5.388914 6.823769 21 C 6.480105 8.736936 3.725842 4.831307 7.663552 22 C 7.191433 9.445619 4.870802 3.508376 8.264771 23 C 7.127190 9.330722 5.081003 2.595464 8.101574 24 C 6.334665 8.484024 4.247697 3.511227 7.305461 25 C 5.522245 7.695697 2.868434 4.834145 6.626532 26 C 4.020079 4.286170 4.427758 11.329739 4.613339 27 C 4.367171 4.326214 5.198906 11.513045 4.689774 28 C 5.435738 4.868523 6.550227 12.830391 5.513588 29 C 6.128906 5.347161 7.216633 13.909495 6.199161 30 C 5.887657 5.310895 6.686544 13.767517 6.141304 31 C 4.901470 4.801176 5.354352 12.542148 5.398353 32 H 2.098379 2.150395 6.350493 9.574614 1.080539 33 H 3.232474 2.146914 6.115707 12.202410 3.146021 34 H 3.212650 4.941404 1.960339 8.143966 4.318751 35 H 5.104881 6.114241 3.317385 10.935154 6.144799 36 H 6.909210 8.944507 3.347116 7.715657 8.217027 37 H 6.837646 9.056067 4.064102 5.635128 8.049704 38 H 8.006620 10.246848 5.828336 3.487889 9.050179 39 H 6.605251 8.632648 4.888555 3.493138 7.450511 40 H 5.142005 7.194493 2.523628 5.648770 6.215544 41 H 4.151530 4.379189 4.951127 10.715917 4.479054 42 H 7.066640 6.056314 8.291732 14.913574 7.010253 43 H 6.685219 5.999154 7.442729 14.673232 6.918224 44 H 3.256680 3.977609 4.043263 10.887886 4.123887 45 H 2.505019 4.191719 2.731813 9.124696 3.742351 46 H 5.631652 6.881597 3.003831 9.653057 6.619985 47 H 6.647484 7.870046 3.484804 10.568180 7.721684 48 H 6.080351 6.861187 4.186363 11.334223 6.941890 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336621 1.553673 0.000000 14 C 4.762017 2.550965 1.564250 0.000000 15 C 5.833509 3.921585 2.559087 1.535412 0.000000 16 C 5.437225 2.966189 2.521812 1.506226 2.487760 17 C 7.212002 4.770251 4.811740 3.916947 4.686599 18 C 6.651811 4.352395 4.260645 3.669834 4.361311 19 C 10.305105 8.899070 8.902489 8.914161 9.277635 20 C 7.349492 5.317531 5.267864 4.932936 5.495871 21 C 8.317109 6.335224 6.496786 6.138645 6.788375 22 C 9.185888 7.409313 7.560835 7.335594 7.902874 23 C 9.189361 7.607934 7.598935 7.531710 7.942841 24 C 8.321095 6.784896 6.581419 6.591861 6.877747 25 C 7.358420 5.597870 5.332415 5.232015 5.567023 26 C 3.216628 2.511577 1.526219 2.538021 3.006110 27 C 3.580940 3.564152 2.532108 3.629924 3.685462 28 C 4.220049 4.699080 3.806070 4.780677 4.691488 29 C 4.542607 5.060205 4.349726 5.134359 5.134195 30 C 4.255365 4.381186 3.848758 4.428258 4.667717 31 C 3.599627 3.107410 2.563106 3.124955 3.631339 32 H 3.129124 4.455196 5.201352 6.626724 7.606002 33 H 1.080602 2.859971 3.521805 4.816885 5.830547 34 H 4.312254 2.637338 1.925014 2.510562 3.102125 35 H 4.890804 2.755434 2.167087 1.092520 2.155599 36 H 8.137416 5.728462 5.870743 4.953823 5.686755 37 H 8.555231 6.479463 6.781950 6.302897 7.068883 38 H 10.013900 8.261034 8.516904 8.265684 8.884571 39 H 8.574021 7.250968 6.928472 7.068253 7.214778 40 H 6.824498 5.132217 4.629180 4.609168 4.786275 41 H 3.866244 3.800728 2.722468 3.871713 3.835250 42 H 5.366264 6.104461 5.432530 6.186606 6.103290 43 H 4.921785 5.064275 4.697788 5.102220 5.381303 44 H 2.748707 1.090822 2.189080 2.815715 4.233326 45 H 3.312154 1.090551 2.180852 2.756619 4.192753 46 H 5.999109 4.214098 2.776108 2.167617 1.091814 47 H 6.795984 4.718351 3.511373 2.173254 1.092585 48 H 5.799668 4.243672 2.823014 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736588 6.614950 5.704186 0.000000 20 C 3.596192 2.537573 1.474788 4.229499 0.000000 21 C 4.717042 3.035908 2.503713 3.720471 1.399704 22 C 5.972910 4.412314 3.775663 2.453975 2.420678 23 C 6.317337 5.203704 4.268154 1.436045 2.793455 24 C 5.537446 4.938046 3.764285 2.455226 2.420246 25 C 4.154601 3.755562 2.486373 3.722110 1.399243 26 C 3.866638 6.242950 5.753676 10.278336 6.758725 27 C 4.884785 7.246054 6.565737 10.526866 7.380049 28 C 6.140777 8.539161 7.919692 11.864986 8.761958 29 C 6.585646 8.989626 8.556589 12.904606 9.549841 30 C 5.872360 8.207768 7.956104 12.711697 9.085134 31 C 4.525010 6.841382 6.597620 11.465424 7.750615 32 H 6.780035 7.966955 7.062562 8.828910 7.132789 33 H 5.700987 7.616139 7.188873 11.217023 8.037717 34 H 2.481472 4.224696 3.204938 7.087593 3.796211 35 H 2.119681 4.264087 4.328119 9.794118 5.699111 36 H 3.490838 1.079675 2.207518 6.609675 2.938112 37 H 4.822413 2.754808 2.728486 4.585926 2.160049 38 H 6.860744 5.079424 4.649797 2.673080 3.404078 39 H 6.179347 5.874708 4.633345 2.675292 3.403525 40 H 3.775082 4.020374 2.684438 4.596279 2.149502 41 H 4.907963 7.152635 6.297693 9.772830 6.925328 42 H 7.651333 10.057706 9.634835 13.924544 10.622270 43 H 6.514097 8.762518 8.651963 13.599465 9.855861 44 H 3.363609 5.099519 4.956009 9.799463 6.064737 45 H 2.570056 3.919351 3.501442 8.039239 4.420388 46 H 2.772236 4.812518 4.207006 8.592393 5.106199 47 H 2.698700 4.503814 4.416050 9.461395 5.608319 48 H 3.440160 5.718001 5.414205 10.252398 6.540133 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012324 9.052146 9.014320 7.922940 6.718133 27 C 8.692150 9.598389 9.362298 8.159020 7.080265 28 C 10.075379 10.982277 10.724410 9.501512 8.446427 29 C 10.825150 11.831702 11.701244 10.534205 9.397811 30 C 10.295009 11.401540 11.433206 10.360127 9.134953 31 C 8.937165 10.067616 10.158350 9.135147 7.878176 32 H 7.880220 8.311891 8.044888 7.305183 6.819302 33 H 9.037153 9.991912 10.049991 9.160524 8.115488 34 H 5.110742 5.994695 5.835186 4.726579 3.549386 35 H 6.792845 8.061725 8.388437 7.536653 6.163749 36 H 2.942338 4.260804 5.270694 5.277376 4.277874 37 H 1.084641 2.134103 3.386311 3.871410 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871540 3.392017 2.143659 1.083586 41 H 8.256312 9.047675 8.679537 7.423676 6.446616 42 H 11.903504 12.899104 12.741070 11.554623 10.439838 43 H 11.018190 12.176877 12.292363 11.266033 10.008233 44 H 7.000146 8.154187 8.478697 7.726751 6.501445 45 H 5.336878 6.428473 6.730358 6.030519 4.854756 46 H 6.465625 7.451452 7.321049 6.159153 4.928337 47 H 6.815406 7.970558 8.111158 7.135683 5.820609 48 H 7.845770 8.947524 8.940218 7.825706 6.543640 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721585 2.393541 1.384112 32 H 5.589005 5.528992 6.322474 7.096300 7.144189 33 H 3.023789 3.480601 3.855690 3.864046 3.446798 34 H 3.197693 3.607135 4.991971 5.875995 5.636103 35 H 2.754819 4.036841 4.995656 5.051033 4.095075 36 H 7.296117 8.320893 9.608748 10.028332 9.201689 37 H 8.305308 9.125404 10.493553 11.128373 10.474035 38 H 10.022493 10.613280 11.997768 12.816793 12.340952 39 H 8.154256 8.206766 9.497258 10.623183 10.590204 40 H 5.914932 6.162803 7.507639 8.508332 8.336468 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083172 2.163020 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742121 3.978634 4.912113 4.969496 4.043578 45 H 3.460849 4.470145 5.690297 6.118079 5.425896 46 H 3.332956 3.680892 4.777364 5.484303 5.256245 47 H 4.013243 4.746110 5.673315 5.998698 5.435538 48 H 2.670724 3.206770 3.962155 4.280338 3.887619 31 32 33 34 35 31 C 0.000000 32 H 6.439403 0.000000 33 H 2.994051 4.160185 0.000000 34 H 4.436748 4.953782 4.880483 0.000000 35 H 2.819284 7.125998 4.743074 3.509941 0.000000 36 H 7.838020 8.775846 8.548870 5.263618 5.209435 37 H 9.094847 8.332765 9.212048 5.639296 6.803563 38 H 10.992837 9.053371 10.825960 7.014371 8.929192 39 H 9.440681 7.360991 9.436495 5.011204 8.075686 40 H 7.137052 6.476347 7.538070 2.776239 5.624061 41 H 3.366582 5.174953 4.046680 3.163920 4.519895 42 H 3.386850 7.860412 4.626211 6.928848 6.059028 43 H 2.134960 7.939606 3.984809 6.557968 4.567205 44 H 2.809860 5.157837 2.720577 3.624605 2.575049 45 H 4.109246 4.588643 3.807011 2.528585 3.066305 46 H 4.263245 7.366515 6.151075 2.671099 3.060887 47 H 4.439923 8.572595 6.761846 3.919021 2.516867 48 H 3.085713 7.837864 5.633242 3.762647 2.474316 36 37 38 39 40 36 H 0.000000 37 H 2.338280 0.000000 38 H 4.727931 2.459891 0.000000 39 H 6.287885 4.955361 4.299529 0.000000 40 H 4.742970 4.295670 4.955472 2.474565 0.000000 41 H 8.228347 8.801322 10.084842 7.368877 5.484649 42 H 11.092432 12.211514 13.888539 11.603271 9.530808 43 H 9.706878 11.113049 13.084245 11.548886 9.251667 44 H 5.990064 6.998965 8.950049 8.253379 6.082963 45 H 4.825452 5.436173 7.239976 6.608373 4.563963 46 H 5.823879 6.904152 8.479707 6.379557 4.038259 47 H 5.396257 7.008735 8.906544 7.545438 5.146852 48 H 6.716018 8.127193 9.938999 8.087341 5.699862 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950665 2.521033 0.000000 44 H 4.460332 5.965953 4.524020 0.000000 45 H 4.538976 7.172951 6.080322 1.773375 0.000000 46 H 3.519504 6.445616 6.091319 4.761695 4.401846 47 H 4.914009 6.919818 6.017096 4.919070 4.847796 48 H 3.562760 5.182923 4.587404 4.429214 4.751765 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729499 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5796639727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5372132338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000002 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.042007 -0.010894 0.018000 Rot= 0.999999 0.000498 0.000506 -0.001009 Ang= 0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1334 709. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2077 1019. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 1 cycles NFock= 1 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 -0.000000168 0.000000407 -0.000000235 2 9 0.000000065 0.000001195 0.000000700 3 9 -0.000000601 0.000000966 0.000000271 4 8 -0.000000799 -0.000000492 0.000001015 5 7 0.000000864 -0.000000349 0.000000678 6 7 0.000000198 -0.000000313 0.000000624 7 7 0.000000076 -0.000000363 0.000000615 8 7 0.000000148 -0.000000127 -0.000000057 9 7 -0.000000279 -0.000001739 -0.000001344 10 6 0.000000437 -0.000000834 0.000000293 11 6 0.000000994 0.000000850 0.000000877 12 6 0.000000526 -0.000000774 0.000000750 13 6 -0.000000569 0.000001212 -0.000000671 14 6 -0.000000115 0.000000598 0.000000355 15 6 -0.000000341 0.000001131 0.000000168 16 6 -0.000000385 -0.000000404 -0.000000359 17 6 -0.000000099 0.000000056 0.000000123 18 6 0.000000180 -0.000000158 -0.000000693 19 6 -0.000000158 -0.000002396 -0.000000839 20 6 0.000000161 -0.000000791 -0.000000425 21 6 0.000000031 -0.000001015 -0.000000190 22 6 0.000000104 -0.000001351 -0.000000695 23 6 -0.000000100 -0.000001042 -0.000001080 24 6 -0.000000217 -0.000001218 -0.000000531 25 6 -0.000000502 -0.000000686 -0.000000721 26 6 0.000000023 0.000000288 0.000000719 27 6 -0.000000003 0.000000644 -0.000000045 28 6 0.000000077 0.000000853 -0.000000012 29 6 0.000000111 0.000001087 0.000000443 30 6 -0.000000068 0.000001157 0.000000857 31 6 -0.000000030 0.000001071 0.000000162 32 1 0.000000642 -0.000000798 0.000000249 33 1 0.000000424 0.000000346 0.000000650 34 1 0.000000322 0.000000073 -0.000000729 35 1 -0.000000152 0.000000824 0.000000229 36 1 0.000000215 -0.000000094 -0.000000143 37 1 0.000000237 -0.000000871 -0.000000337 38 1 0.000000145 -0.000001576 -0.000000560 39 1 -0.000000309 -0.000001149 -0.000001028 40 1 -0.000000329 -0.000000431 -0.000000668 41 1 -0.000000187 0.000000419 -0.000000093 42 1 -0.000000189 0.000001411 0.000000623 43 1 0.000000144 0.000001431 0.000000790 44 1 0.000000542 0.000000493 0.000000431 45 1 0.000000312 0.000000151 0.000000552 46 1 -0.000000470 0.000000426 -0.000000382 47 1 -0.000000471 0.000000887 -0.000000231 48 1 -0.000000434 0.000000993 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002396 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000677 RMS 0.000000188 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 Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00008 0.00290 0.00381 0.00430 Eigenvalues --- 0.00572 0.00648 0.00686 0.01005 0.01159 Eigenvalues --- 0.01365 0.01697 0.01760 0.01889 0.01933 Eigenvalues --- 0.02005 0.02018 0.02057 0.02145 0.02153 Eigenvalues --- 0.02165 0.02191 0.02213 0.02246 0.02321 Eigenvalues --- 0.02340 0.02377 0.02453 0.02479 0.02527 Eigenvalues --- 0.02662 0.02791 0.03294 0.03800 0.04378 Eigenvalues --- 0.04715 0.05179 0.05253 0.05440 0.05626 Eigenvalues --- 0.05706 0.05952 0.06154 0.06668 0.07128 Eigenvalues --- 0.07449 0.08112 0.08503 0.09210 0.09304 Eigenvalues --- 0.11715 0.12229 0.13031 0.13247 0.13882 Eigenvalues --- 0.14473 0.14646 0.15203 0.15652 0.15792 Eigenvalues --- 0.15916 0.15968 0.15990 0.16071 0.16933 Eigenvalues --- 0.16990 0.18097 0.18884 0.19093 0.20106 Eigenvalues --- 0.21183 0.21313 0.21638 0.21981 0.22342 Eigenvalues --- 0.22693 0.23051 0.23353 0.23772 0.24388 Eigenvalues --- 0.24612 0.24976 0.25121 0.26097 0.27145 Eigenvalues --- 0.28067 0.28974 0.29825 0.30756 0.31107 Eigenvalues --- 0.31833 0.32959 0.33763 0.34203 0.34363 Eigenvalues --- 0.34481 0.34614 0.34938 0.35176 0.35321 Eigenvalues --- 0.35425 0.35506 0.35578 0.35618 0.35755 Eigenvalues --- 0.35829 0.36146 0.36361 0.36453 0.37319 Eigenvalues --- 0.37845 0.38237 0.39831 0.41081 0.41978 Eigenvalues --- 0.42401 0.42720 0.43665 0.45189 0.45396 Eigenvalues --- 0.45624 0.46321 0.47038 0.47583 0.48544 Eigenvalues --- 0.49047 0.49801 0.50722 0.51094 0.51361 Eigenvalues --- 0.52145 0.52947 0.54811 0.55171 0.59720 Eigenvalues --- 0.62059 0.67351 1.26276 RFO step: Lambda=-2.71730527D-08 EMin= 1.54612385D-08 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.201 Iteration 1 RMS(Cart)= 0.01626263 RMS(Int)= 0.00011594 Iteration 2 RMS(Cart)= 0.00021103 RMS(Int)= 0.00001743 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 -0.00653 -0.00652 3.27237 R2 3.24821 0.00000 0.00000 -0.00572 -0.00572 3.24249 R3 2.56252 0.00000 0.00000 -0.00217 -0.00217 2.56035 R4 2.53651 0.00000 0.00000 -0.00096 -0.00096 2.53555 R5 2.64963 0.00000 0.00000 -0.00552 -0.00552 2.64411 R6 1.83772 0.00000 0.00000 0.00164 0.00164 1.83936 R7 2.55477 0.00000 0.00000 -0.00308 -0.00308 2.55168 R8 2.54331 0.00000 0.00000 -0.00207 -0.00207 2.54124 R9 2.73141 0.00000 0.00000 0.00217 0.00217 2.73358 R10 2.49397 0.00000 0.00000 -0.00117 -0.00117 2.49280 R11 2.56900 0.00000 0.00000 0.00443 0.00443 2.57344 R12 2.49327 0.00000 0.00000 0.00307 0.00307 2.49633 R13 2.46042 0.00000 0.00000 0.00364 0.00364 2.46405 R14 2.60680 0.00000 0.00000 0.00363 0.00362 2.61043 R15 2.19099 0.00000 0.00000 -0.00210 -0.00210 2.18889 R16 2.04192 0.00000 0.00000 0.00061 0.00061 2.04253 R17 2.04204 0.00000 0.00000 -0.00013 -0.00013 2.04191 R18 2.93602 0.00000 0.00000 0.00245 0.00245 2.93846 R19 2.06136 0.00000 0.00000 -0.00339 -0.00339 2.05797 R20 2.06084 0.00000 0.00000 -0.00219 -0.00219 2.05865 R21 2.95600 0.00000 0.00000 0.00748 0.00748 2.96349 R22 2.88414 0.00000 0.00000 -0.00421 -0.00421 2.87993 R23 2.90151 0.00000 0.00000 0.00040 0.00040 2.90191 R24 2.84635 0.00000 0.00000 -0.00357 -0.00357 2.84279 R25 2.06456 0.00000 0.00000 -0.00016 -0.00016 2.06440 R26 2.06323 0.00000 0.00000 -0.00065 -0.00065 2.06258 R27 2.06469 0.00000 0.00000 0.00081 0.00081 2.06549 R28 2.06416 0.00000 0.00000 0.00294 0.00294 2.06710 R29 2.58123 0.00000 0.00000 0.00048 0.00048 2.58171 R30 2.04029 0.00000 0.00000 -0.00142 -0.00142 2.03887 R31 2.78695 0.00000 0.00000 0.00209 0.00209 2.78904 R32 2.71373 0.00000 0.00000 0.00670 0.00670 2.72043 R33 2.64506 0.00000 0.00000 0.00088 0.00087 2.64593 R34 2.64419 0.00000 0.00000 0.00517 0.00517 2.64935 R35 2.61835 0.00000 0.00000 -0.00375 -0.00376 2.61459 R36 2.04968 0.00000 0.00000 0.00015 0.00015 2.04983 R37 2.64415 0.00000 0.00000 0.00222 0.00222 2.64637 R38 2.04839 0.00000 0.00000 -0.00011 -0.00011 2.04828 R39 2.64306 0.00000 0.00000 -0.00018 -0.00017 2.64289 R40 2.61952 0.00000 0.00000 0.00301 0.00302 2.62254 R41 2.04848 0.00000 0.00000 0.00086 0.00086 2.04934 R42 2.04768 0.00000 0.00000 0.00167 0.00167 2.04935 R43 2.63338 0.00000 0.00000 0.00279 0.00278 2.63616 R44 2.63562 0.00000 0.00000 0.00493 0.00491 2.64053 R45 2.61835 0.00000 0.00000 0.00130 0.00131 2.61966 R46 2.04399 0.00000 0.00000 0.00212 0.00212 2.04610 R47 2.61772 0.00000 0.00000 0.00082 0.00084 2.61855 R48 2.62742 0.00000 0.00000 0.00029 0.00030 2.62772 R49 2.04690 0.00000 0.00000 -0.00104 -0.00104 2.04586 R50 2.61559 0.00000 0.00000 0.00078 0.00077 2.61636 R51 2.04748 0.00000 0.00000 -0.00086 -0.00086 2.04661 A1 1.56240 0.00000 0.00000 0.00309 0.00308 1.56549 A2 1.86624 0.00000 0.00000 -0.01971 -0.01971 1.84652 A3 1.91282 0.00000 0.00000 0.00055 0.00054 1.91336 A4 2.10773 0.00000 0.00000 -0.00365 -0.00366 2.10407 A5 2.26041 0.00000 0.00000 0.00355 0.00355 2.26396 A6 1.78667 0.00000 0.00000 0.00077 0.00077 1.78745 A7 1.78515 0.00000 0.00000 -0.00420 -0.00420 1.78095 A8 1.95873 0.00000 0.00000 -0.00194 -0.00196 1.95677 A9 2.01091 0.00000 0.00000 0.00086 0.00085 2.01176 A10 2.12208 0.00000 0.00000 0.00628 0.00626 2.12835 A11 2.15017 0.00000 0.00000 -0.00719 -0.00721 2.14297 A12 1.92920 0.00000 0.00000 0.00203 0.00203 1.93124 A13 2.14409 0.00000 0.00000 0.00213 0.00212 2.14622 A14 2.20988 0.00000 0.00000 -0.00416 -0.00416 2.20572 A15 1.95482 0.00000 0.00000 -0.00445 -0.00446 1.95036 A16 1.90521 0.00000 0.00000 -0.00093 -0.00095 1.90427 A17 1.85636 0.00000 0.00000 -0.00494 -0.00492 1.85144 A18 1.92898 0.00000 0.00000 -0.00268 -0.00270 1.92627 A19 1.91795 0.00000 0.00000 0.00854 0.00853 1.92648 A20 1.89844 0.00000 0.00000 0.00466 0.00465 1.90310 A21 1.91615 0.00000 0.00000 0.00565 0.00566 1.92181 A22 1.92927 0.00000 0.00000 -0.00503 -0.00503 1.92423 A23 1.86726 0.00000 0.00000 0.00162 0.00161 1.86887 A24 1.91640 0.00000 0.00000 0.00296 0.00296 1.91936 A25 1.90704 0.00000 0.00000 -0.00363 -0.00363 1.90341 A26 1.92706 0.00000 0.00000 -0.00159 -0.00159 1.92547 A27 1.94248 0.00000 0.00000 -0.00171 -0.00172 1.94076 A28 1.92716 0.00000 0.00000 0.00028 0.00027 1.92743 A29 1.88483 0.00000 0.00000 0.00527 0.00526 1.89009 A30 1.91544 0.00000 0.00000 0.00848 0.00849 1.92393 A31 1.90344 0.00000 0.00000 -0.00766 -0.00765 1.89579 A32 1.88934 0.00000 0.00000 -0.00500 -0.00499 1.88435 A33 1.92059 0.00000 0.00000 0.00525 0.00524 1.92584 A34 1.92757 0.00000 0.00000 0.00096 0.00095 1.92853 A35 1.92814 0.00000 0.00000 -0.00047 -0.00047 1.92767 A36 1.89976 0.00000 0.00000 0.00207 0.00205 1.90182 A37 1.89525 0.00000 0.00000 -0.00374 -0.00374 1.89151 A38 1.89180 0.00000 0.00000 -0.00425 -0.00425 1.88755 A39 1.98442 0.00000 0.00000 -0.00024 -0.00024 1.98418 A40 2.14244 0.00000 0.00000 0.01240 0.01240 2.15484 A41 2.15625 0.00000 0.00000 -0.01218 -0.01218 2.14408 A42 1.92611 0.00000 0.00000 0.00012 0.00009 1.92620 A43 2.11165 0.00000 0.00000 -0.00610 -0.00612 2.10553 A44 2.24516 0.00000 0.00000 0.00572 0.00569 2.25086 A45 1.99300 0.00000 0.00000 -0.00086 -0.00087 1.99213 A46 2.08165 0.00000 0.00000 -0.00180 -0.00179 2.07986 A47 2.20847 0.00000 0.00000 0.00266 0.00266 2.21113 A48 2.11413 0.00000 0.00000 -0.00124 -0.00124 2.11288 A49 2.09037 0.00000 0.00000 0.00293 0.00292 2.09329 A50 2.07869 0.00000 0.00000 -0.00168 -0.00169 2.07700 A51 2.10674 0.00000 0.00000 0.00067 0.00065 2.10739 A52 2.09897 0.00000 0.00000 0.00431 0.00431 2.10328 A53 2.07730 0.00000 0.00000 -0.00506 -0.00506 2.07224 A54 2.08902 0.00000 0.00000 0.00304 0.00303 2.09205 A55 2.10087 0.00000 0.00000 -0.00130 -0.00130 2.09957 A56 2.09326 0.00000 0.00000 -0.00173 -0.00172 2.09154 A57 2.09227 0.00000 0.00000 -0.01095 -0.01098 2.08129 A58 2.09473 0.00000 0.00000 0.01322 0.01319 2.10793 A59 2.09618 0.00000 0.00000 -0.00223 -0.00225 2.09393 A60 2.08977 0.00000 0.00000 0.00078 0.00079 2.09055 A61 2.09319 0.00000 0.00000 0.00110 0.00109 2.09429 A62 2.10022 0.00000 0.00000 -0.00187 -0.00188 2.09835 A63 2.10591 0.00000 0.00000 -0.00049 -0.00051 2.10540 A64 2.08381 0.00000 0.00000 0.00061 0.00058 2.08439 A65 2.09345 0.00000 0.00000 -0.00018 -0.00021 2.09323 A66 2.09806 0.00000 0.00000 0.00329 0.00330 2.10136 A67 2.14013 0.00000 0.00000 -0.00462 -0.00461 2.13552 A68 2.04448 0.00000 0.00000 0.00095 0.00086 2.04534 A69 2.09336 0.00000 0.00000 -0.00100 -0.00104 2.09231 A70 2.08756 0.00000 0.00000 0.00330 0.00332 2.09088 A71 2.10223 0.00000 0.00000 -0.00227 -0.00225 2.09998 A72 2.07082 0.00000 0.00000 0.00026 0.00027 2.07108 A73 2.07573 0.00000 0.00000 -0.00055 -0.00054 2.07519 A74 2.13663 0.00000 0.00000 0.00030 0.00028 2.13691 A75 2.06336 0.00000 0.00000 0.00069 0.00066 2.06402 A76 2.09984 0.00000 0.00000 0.00130 0.00131 2.10116 A77 2.11998 0.00000 0.00000 -0.00200 -0.00199 2.11800 A78 2.08116 0.00000 0.00000 0.00130 0.00125 2.08241 A79 2.11964 0.00000 0.00000 -0.00107 -0.00104 2.11860 A80 2.08239 0.00000 0.00000 -0.00023 -0.00021 2.08218 A81 2.08474 0.00000 0.00000 0.00145 0.00146 2.08620 A82 2.05102 0.00000 0.00000 0.00086 0.00087 2.05189 A83 2.14739 0.00000 0.00000 -0.00220 -0.00229 2.14510 A84 3.14025 0.00000 0.00000 0.00425 0.00425 3.14449 A85 3.14358 0.00000 0.00000 -0.00164 -0.00164 3.14194 D1 -0.00050 0.00000 0.00000 0.00169 0.00168 0.00118 D2 3.12892 0.00000 0.00000 0.00019 0.00017 3.12909 D3 0.00835 0.00000 0.00000 -0.00761 -0.00761 0.00074 D4 -3.11072 0.00000 0.00000 0.00391 0.00384 -3.10688 D5 1.21920 0.00000 0.00000 -0.01703 -0.01704 1.20216 D6 -0.89758 0.00000 0.00000 -0.02118 -0.02117 -0.91875 D7 -2.99646 0.00000 0.00000 -0.01736 -0.01736 -3.01382 D8 0.00641 0.00000 0.00000 0.00062 0.00062 0.00703 D9 3.08282 0.00000 0.00000 0.00743 0.00741 3.09023 D10 -0.00809 0.00000 0.00000 0.00166 0.00167 -0.00641 D11 3.13788 0.00000 0.00000 0.00265 0.00266 3.14054 D12 -3.07707 0.00000 0.00000 -0.00555 -0.00556 -3.08263 D13 0.06890 0.00000 0.00000 -0.00456 -0.00457 0.06433 D14 -1.60383 0.00000 0.00000 -0.01011 -0.01012 -1.61395 D15 2.53730 0.00000 0.00000 -0.00305 -0.00305 2.53425 D16 0.49180 0.00000 0.00000 -0.00538 -0.00538 0.48642 D17 1.45814 0.00000 0.00000 -0.00201 -0.00201 1.45612 D18 -0.68392 0.00000 0.00000 0.00505 0.00505 -0.67887 D19 -2.72942 0.00000 0.00000 0.00272 0.00273 -2.72669 D20 -0.00292 0.00000 0.00000 -0.00274 -0.00274 -0.00566 D21 3.13185 0.00000 0.00000 -0.01178 -0.01182 3.12003 D22 -0.00170 0.00000 0.00000 0.00372 0.00372 0.00202 D23 -3.13635 0.00000 0.00000 0.01286 0.01282 -3.12353 D24 0.00578 0.00000 0.00000 -0.00308 -0.00309 0.00270 D25 -3.14038 0.00000 0.00000 -0.00410 -0.00410 3.13871 D26 -0.00752 0.00000 0.00000 0.00475 0.00476 -0.00275 D27 -3.13683 0.00000 0.00000 0.00607 0.00607 -3.13076 D28 0.01437 0.00000 0.00000 -0.01098 -0.01098 0.00338 D29 -3.13851 0.00000 0.00000 -0.01086 -0.01087 3.13381 D30 0.92968 0.00000 0.00000 -0.00148 -0.00149 0.92818 D31 3.05417 0.00000 0.00000 -0.00217 -0.00217 3.05200 D32 -1.11308 0.00000 0.00000 -0.00457 -0.00458 -1.11767 D33 3.05819 0.00000 0.00000 -0.00766 -0.00767 3.05052 D34 -1.10051 0.00000 0.00000 -0.00835 -0.00834 -1.10885 D35 1.01542 0.00000 0.00000 -0.01076 -0.01076 1.00467 D36 -1.12961 0.00000 0.00000 0.00191 0.00191 -1.12771 D37 0.99488 0.00000 0.00000 0.00122 0.00123 0.99611 D38 3.11081 0.00000 0.00000 -0.00119 -0.00118 3.10963 D39 -1.03089 0.00000 0.00000 -0.00105 -0.00105 -1.03194 D40 1.10092 0.00000 0.00000 0.00878 0.00877 1.10969 D41 -3.11962 0.00000 0.00000 0.00603 0.00603 -3.11359 D42 3.13567 0.00000 0.00000 -0.00679 -0.00679 3.12887 D43 -1.01571 0.00000 0.00000 0.00303 0.00303 -1.01268 D44 1.04693 0.00000 0.00000 0.00029 0.00029 1.04723 D45 1.03181 0.00000 0.00000 -0.00317 -0.00317 1.02864 D46 -3.11957 0.00000 0.00000 0.00665 0.00665 -3.11292 D47 -1.05692 0.00000 0.00000 0.00391 0.00392 -1.05301 D48 -0.03447 0.00000 0.00000 -0.01675 -0.01675 -0.05122 D49 -3.14059 0.00000 0.00000 -0.00372 -0.00372 3.13888 D50 2.03896 0.00000 0.00000 -0.01107 -0.01107 2.02789 D51 -1.06715 0.00000 0.00000 0.00196 0.00196 -1.06520 D52 -2.13477 0.00000 0.00000 -0.01074 -0.01073 -2.14550 D53 1.04230 0.00000 0.00000 0.00229 0.00229 1.04459 D54 1.00279 0.00000 0.00000 -0.02309 -0.02310 0.97969 D55 3.10062 0.00000 0.00000 -0.01653 -0.01652 3.08410 D56 -1.08979 0.00000 0.00000 -0.02151 -0.02151 -1.11130 D57 -1.13578 0.00000 0.00000 -0.02816 -0.02817 -1.16395 D58 0.96205 0.00000 0.00000 -0.02159 -0.02159 0.94046 D59 3.05482 0.00000 0.00000 -0.02657 -0.02658 3.02824 D60 3.08043 0.00000 0.00000 -0.02251 -0.02251 3.05793 D61 -1.10492 0.00000 0.00000 -0.01594 -0.01593 -1.12085 D62 0.98785 0.00000 0.00000 -0.02093 -0.02092 0.96694 D63 2.36431 0.00000 0.00000 0.00853 0.00852 2.37283 D64 -0.79066 0.00000 0.00000 0.00698 0.00698 -0.78368 D65 -1.77125 0.00000 0.00000 0.01232 0.01232 -1.75893 D66 1.35697 0.00000 0.00000 0.01077 0.01078 1.36775 D67 0.30442 0.00000 0.00000 0.00498 0.00498 0.30940 D68 -2.85055 0.00000 0.00000 0.00343 0.00343 -2.84711 D69 -0.01445 0.00000 0.00000 0.01201 0.01201 -0.00244 D70 3.13940 0.00000 0.00000 0.01191 0.01192 -3.13187 D71 3.10243 0.00000 0.00000 -0.00083 -0.00087 3.10156 D72 -0.02691 0.00000 0.00000 -0.00093 -0.00095 -0.02787 D73 2.83032 0.00000 0.00000 0.01689 0.01690 2.84722 D74 -0.31032 0.00000 0.00000 0.01052 0.01053 -0.29980 D75 -0.32408 0.00000 0.00000 0.01700 0.01700 -0.30708 D76 2.81846 0.00000 0.00000 0.01063 0.01063 2.82908 D77 3.12989 0.00000 0.00000 0.00238 0.00240 3.13229 D78 -0.03199 0.00000 0.00000 -0.00239 -0.00241 -0.03440 D79 -0.01264 0.00000 0.00000 0.00872 0.00871 -0.00393 D80 3.10867 0.00000 0.00000 0.00394 0.00391 3.11258 D81 -3.13349 0.00000 0.00000 0.00669 0.00669 -3.12680 D82 0.00278 0.00000 0.00000 -0.00728 -0.00729 -0.00451 D83 0.00903 0.00000 0.00000 0.00044 0.00045 0.00947 D84 -3.13789 0.00000 0.00000 -0.01353 -0.01353 3.13176 D85 0.00728 0.00000 0.00000 -0.01130 -0.01131 -0.00404 D86 3.13877 0.00000 0.00000 -0.01034 -0.01037 3.12840 D87 -3.11428 0.00000 0.00000 -0.00668 -0.00670 -3.12098 D88 0.01722 0.00000 0.00000 -0.00573 -0.00576 0.01146 D89 3.13984 0.00000 0.00000 0.01732 0.01724 -3.12610 D90 0.00180 0.00000 0.00000 0.00479 0.00479 0.00659 D91 0.00830 0.00000 0.00000 0.01637 0.01630 0.02460 D92 -3.12973 0.00000 0.00000 0.00384 0.00385 -3.12589 D93 3.13979 0.00000 0.00000 -0.00826 -0.00834 3.13145 D94 0.00055 0.00000 0.00000 -0.01047 -0.01054 -0.00998 D95 -0.00536 0.00000 0.00000 0.00424 0.00426 -0.00111 D96 3.13858 0.00000 0.00000 0.00203 0.00206 3.14064 D97 -0.00013 0.00000 0.00000 -0.00685 -0.00685 -0.00698 D98 -3.13637 0.00000 0.00000 0.00720 0.00720 -3.12917 D99 3.13910 0.00000 0.00000 -0.00462 -0.00465 3.13446 D100 0.00286 0.00000 0.00000 0.00942 0.00940 0.01227 D101 -3.10716 0.00000 0.00000 -0.00315 -0.00313 -3.11029 D102 0.02516 0.00000 0.00000 0.00033 0.00035 0.02551 D103 0.00085 0.00000 0.00000 -0.01560 -0.01561 -0.01476 D104 3.13317 0.00000 0.00000 -0.01212 -0.01213 3.12104 D105 -0.02554 0.00000 0.00000 0.00378 0.00380 -0.02174 D106 3.10529 0.00000 0.00000 0.01550 0.01552 3.12081 D107 -3.13268 0.00000 0.00000 0.01638 0.01638 -3.11630 D108 -0.00185 0.00000 0.00000 0.02811 0.02810 0.02625 D109 3.14048 0.00000 0.00000 0.00004 0.00005 3.14053 D110 0.00073 0.00000 0.00000 -0.00451 -0.00451 -0.00378 D111 0.00824 0.00000 0.00000 -0.00349 -0.00348 0.00476 D112 -3.13151 0.00000 0.00000 -0.00805 -0.00804 -3.13955 D113 -3.14111 0.00000 0.00000 0.00867 0.00868 -3.13243 D114 -0.00087 0.00000 0.00000 0.00483 0.00484 0.00396 D115 -0.00136 0.00000 0.00000 0.01324 0.01325 0.01189 D116 3.13887 0.00000 0.00000 0.00940 0.00941 -3.13491 D117 0.00039 0.00000 0.00000 -0.00131 -0.00130 -0.00091 D118 3.14130 0.00000 0.00000 0.00016 0.00017 3.14147 D119 -3.13983 0.00000 0.00000 0.00257 0.00258 -3.13725 D120 0.00108 0.00000 0.00000 0.00404 0.00405 0.00513 D121 3.13226 0.00000 0.00000 -0.00831 -0.00831 3.12395 D122 0.00124 0.00000 0.00000 -0.01983 -0.01982 -0.01858 D123 -0.00867 0.00000 0.00000 -0.00975 -0.00974 -0.01841 D124 -3.13969 0.00000 0.00000 -0.02127 -0.02126 3.12224 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.061667 0.000006 NO RMS Displacement 0.016260 0.000004 NO Predicted change in Energy=-5.218325D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997779 7.917312 6.671231 2 9 0 -2.024199 10.806458 2.848747 3 9 0 2.396252 9.521372 -0.013268 4 8 0 1.067874 8.390666 4.451204 5 7 0 1.127071 11.151617 5.087391 6 7 0 2.124668 10.891740 5.959488 7 7 0 2.755325 12.490292 4.484710 8 7 0 -0.510787 7.376028 6.484575 9 7 0 3.764291 4.265643 12.000752 10 6 0 3.072245 11.718403 5.560933 11 6 0 1.522157 12.098684 4.218274 12 6 0 -0.106248 10.397174 5.134795 13 6 0 -0.065694 9.166549 4.185142 14 6 0 -1.365595 8.307989 4.365181 15 6 0 -1.363113 7.093087 3.425952 16 6 0 -1.505534 7.860300 5.794524 17 6 0 -2.208692 7.247788 8.039889 18 6 0 -0.889247 7.023645 7.765512 19 6 0 2.987840 4.739506 11.283636 20 6 0 0.116113 6.447879 8.679849 21 6 0 -0.107160 6.400040 10.061270 22 6 0 0.835093 5.848877 10.911377 23 6 0 2.025135 5.327214 10.389088 24 6 0 2.262145 5.371455 9.011472 25 6 0 1.314482 5.932013 8.166686 26 6 0 0.052410 9.652576 2.745566 27 6 0 1.183992 9.348637 1.988494 28 6 0 1.296941 9.827528 0.692486 29 6 0 0.316145 10.606641 0.099927 30 6 0 -0.812451 10.925155 0.847182 31 6 0 -0.919677 10.457521 2.145918 32 1 0 4.024721 11.783523 6.067695 33 1 0 0.889211 12.469675 3.424992 34 1 0 0.918204 7.994676 5.327673 35 1 0 -2.226839 8.934720 4.122531 36 1 0 -2.760271 7.032222 8.941756 37 1 0 -1.013724 6.816265 10.487323 38 1 0 0.660124 5.826646 11.980836 39 1 0 3.183988 4.968373 8.606754 40 1 0 1.490560 5.957196 7.096901 41 1 0 1.972545 8.743919 2.418438 42 1 0 0.435947 10.957959 -0.917077 43 1 0 -1.609793 11.530788 0.434401 44 1 0 -0.935237 11.052305 4.871045 45 1 0 -0.223169 10.074750 6.168790 46 1 0 -0.467121 6.490913 3.586880 47 1 0 -2.245004 6.471729 3.601617 48 1 0 -1.377505 7.417560 2.381421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889418 0.000000 3 F 8.737912 5.420605 0.000000 4 O 4.656406 4.238495 4.793182 0.000000 5 N 5.475734 3.880871 5.503202 2.833918 0.000000 6 N 5.966009 5.186240 6.133961 3.105979 1.350293 7 N 7.667544 5.324990 5.401409 4.433458 2.192370 8 N 2.552050 5.222788 7.434738 2.766994 4.346237 9 N 9.352223 12.651012 13.184495 9.015662 10.107727 10 C 7.247499 5.844770 6.029563 4.040153 2.080671 11 C 6.628023 4.015232 5.031155 3.742997 1.344765 12 C 4.107469 3.011987 5.790690 2.423207 1.446550 13 C 4.042073 2.882880 4.879931 1.399200 2.485404 14 C 2.852108 2.995944 5.898695 2.436392 3.849830 15 C 3.726032 3.815669 5.644257 2.940162 5.043120 16 C 1.731664 4.198388 7.191213 2.950970 4.273571 17 C 1.715851 6.296517 9.551336 4.992065 5.923212 18 C 2.538109 6.306534 8.805825 4.084569 5.317708 19 C 8.197583 11.535848 12.281541 7.981188 9.108846 20 C 3.986239 7.588142 9.498193 4.749917 6.004410 21 C 4.706395 8.666721 10.840023 6.067630 6.988582 22 C 6.078501 9.887324 11.630662 6.946129 7.881822 23 C 6.764668 10.162479 11.222197 6.749781 7.927054 24 C 6.294832 9.267749 9.934068 5.598031 7.077929 25 C 4.977288 7.949056 8.998076 4.462129 6.063123 26 C 5.265514 2.377897 3.622427 2.352188 2.980966 27 C 6.439249 3.627364 2.346585 2.645021 3.585686 28 C 7.605191 4.078938 1.341754 4.030509 4.593175 29 C 7.835600 3.615681 2.348929 4.940573 5.082263 30 C 6.909582 2.342794 3.606488 4.790432 4.668233 31 C 5.590137 1.354878 4.066183 3.679211 3.650097 32 H 8.039114 6.921395 6.689346 4.781994 3.123568 33 H 6.809609 3.403867 4.773395 4.209911 2.134812 34 H 4.140780 4.765389 5.748136 0.973348 3.172954 35 H 2.850498 2.273102 6.230727 3.355467 4.134525 36 H 2.448485 7.204959 10.629113 6.055173 6.851056 37 H 4.439745 8.677012 11.366967 6.576208 7.248278 38 H 6.778130 10.742401 12.669793 7.964660 8.723127 39 H 7.117354 9.714067 9.780343 5.784343 7.406034 40 H 4.916141 7.342730 8.004881 3.619413 5.581421 41 H 6.593455 4.518097 2.587886 2.252855 3.692580 42 H 8.866703 4.500744 2.592962 5.984043 6.047214 43 H 7.340420 2.554497 4.504060 5.758905 5.411516 44 H 4.162083 2.309971 6.107298 3.357536 2.076002 45 H 3.550415 3.847310 6.736871 2.730025 2.037698 46 H 4.236988 4.646855 5.508507 2.590816 5.149286 47 H 3.475473 4.405162 6.626384 3.921642 5.956489 48 H 4.612755 3.481557 4.939818 3.348256 5.247700 6 7 8 9 10 6 N 0.000000 7 N 2.264524 0.000000 8 N 4.425107 6.389260 0.000000 9 N 9.115394 11.187215 7.640616 0.000000 10 C 1.319135 1.361804 5.705037 9.873896 0.000000 11 C 2.202626 1.321002 5.618938 11.267239 2.085694 12 C 2.429342 3.604491 3.333598 9.985896 3.468437 13 C 3.304886 4.369801 2.948129 9.988565 4.272168 14 C 4.625961 5.872642 2.468011 10.047798 5.723213 15 C 5.745711 6.871123 3.187740 10.383252 6.754561 16 C 4.732357 6.427080 1.303921 8.899994 5.991292 17 C 6.031954 8.047646 2.306150 7.762613 7.349824 18 C 5.225664 7.343759 1.381378 6.870172 6.526433 19 C 8.181784 10.312815 6.497894 1.158309 9.025599 20 C 5.584135 7.815075 2.464487 5.394419 6.800351 21 C 6.479278 8.739738 3.729372 4.827565 7.658108 22 C 7.184336 9.439160 4.872388 3.503366 8.251268 23 C 7.113031 9.311528 5.086626 2.597895 8.078045 24 C 6.309283 8.450600 4.253548 3.523502 7.269541 25 C 5.488809 7.657938 2.871635 4.845453 6.584982 26 C 4.019835 4.287540 4.413621 11.333825 4.616637 27 C 4.362892 4.309313 5.194055 11.521289 4.684401 28 C 5.436817 4.857793 6.544159 12.841311 5.516239 29 C 6.138933 5.359483 7.203083 13.918607 6.217290 30 C 5.896054 5.330130 6.668396 13.773083 6.159509 31 C 4.898969 4.807051 5.337296 12.545783 5.402554 32 H 2.101710 2.148658 6.338031 9.580580 1.080860 33 H 3.231084 2.146114 6.104612 12.211302 3.145201 34 H 3.201206 4.929114 1.939888 8.156954 4.308183 35 H 5.112725 6.131494 3.309623 10.943505 6.156150 36 H 6.903074 8.948608 3.349048 7.718894 8.210268 37 H 6.852758 9.079189 4.072870 5.623662 8.061973 38 H 8.003543 10.246265 5.829280 3.474620 9.041364 39 H 6.573922 8.588031 4.894059 3.514229 7.406242 40 H 5.103481 7.148742 2.528521 5.663829 6.168664 41 H 4.144311 4.349430 4.956968 10.727817 4.464546 42 H 7.081194 6.075102 8.277136 14.924319 7.035124 43 H 6.699341 6.031576 7.421216 14.677997 6.945359 44 H 3.251694 3.979612 4.037159 10.907662 4.120625 45 H 2.494719 4.188365 2.732315 9.146439 3.732404 46 H 5.631511 6.868974 3.030177 9.677290 6.614427 47 H 6.647563 7.874404 3.483778 10.560489 7.722671 48 H 6.094071 6.872898 4.193899 11.353598 6.957501 11 12 13 14 15 11 C 0.000000 12 C 2.527222 0.000000 13 C 3.334634 1.554967 0.000000 14 C 4.767605 2.557920 1.568209 0.000000 15 C 5.831686 3.926429 2.561037 1.535625 0.000000 16 C 5.442001 2.971358 2.523793 1.504337 2.493799 17 C 7.214927 4.772680 4.809694 3.916416 4.693330 18 C 6.644831 4.349075 4.253154 3.665883 4.365908 19 C 10.306554 8.910153 8.905694 8.919164 9.285113 20 C 7.335817 5.311664 5.256102 4.926645 5.496166 21 C 8.322849 6.344071 6.494934 6.137537 6.788606 22 C 9.183124 7.412289 7.553847 7.330958 7.900111 23 C 9.175224 7.606239 7.589533 7.527916 7.942531 24 C 8.293246 6.774640 6.566203 6.585723 6.877829 25 C 7.325362 5.581084 5.312232 5.222980 5.567061 26 C 3.211303 2.507591 1.523992 2.538071 3.002935 27 C 3.556548 3.558562 2.533799 3.637580 3.693446 28 C 4.200006 4.693351 3.806877 4.784013 4.693069 29 C 4.543285 5.056895 4.348408 5.128786 5.121271 30 C 4.265188 4.377341 3.846078 4.419484 4.651670 31 C 3.598698 3.098176 2.560143 3.121611 3.626919 32 H 3.127701 4.456139 5.208076 6.635767 7.616283 33 H 1.080533 2.865245 3.521408 4.825737 5.829295 34 H 4.293996 2.618911 1.909638 2.498058 3.103839 35 H 4.906608 2.767735 2.174445 1.092434 2.150084 36 H 8.143679 5.732337 5.868686 4.951540 5.690329 37 H 8.581119 6.503535 6.792648 6.311075 7.075426 38 H 10.016932 8.267123 8.512027 8.261888 8.881632 39 H 8.535911 7.235470 6.909108 7.059935 7.213269 40 H 6.782725 5.110093 4.604369 4.598494 4.786394 41 H 3.833629 3.799109 2.730253 3.888833 3.855768 42 H 5.371493 6.101935 5.430786 6.178199 6.085701 43 H 4.944625 5.063540 4.694883 5.088919 5.357558 44 H 2.749510 1.089030 2.186926 2.823540 4.236365 45 H 3.308623 1.089391 2.187347 2.771207 4.208675 46 H 5.983559 4.217244 2.770937 2.171353 1.091473 47 H 6.799587 4.725889 3.514534 2.174452 1.093012 48 H 5.804739 4.251501 2.834294 2.174467 1.093862 16 17 18 19 20 16 C 0.000000 17 C 2.431309 0.000000 18 C 2.228137 1.366183 0.000000 19 C 7.749846 6.619465 5.711943 0.000000 20 C 3.598579 2.540496 1.475896 4.236161 0.000000 21 C 4.721539 3.036626 2.504207 3.718949 1.400165 22 C 5.975495 4.412145 3.774904 2.450225 2.419804 23 C 6.323936 5.208899 4.272547 1.439589 2.796740 24 C 5.544231 4.944995 3.770069 2.467534 2.423657 25 C 4.159079 3.762990 2.491791 3.733306 1.401978 26 C 3.864659 6.239026 5.744375 10.278796 6.744617 27 C 4.892297 7.248673 6.563372 10.530794 7.370821 28 C 6.144481 8.539839 7.916367 11.870954 8.752962 29 C 6.579463 8.983300 8.547047 12.908779 9.536791 30 C 5.860878 8.198021 7.942982 12.713144 9.069669 31 C 4.516759 6.833947 6.585762 11.465700 7.735783 32 H 6.786016 7.957253 7.048837 8.826060 7.111235 33 H 5.709275 7.626427 7.187647 11.221321 8.029522 34 H 2.471945 4.206119 3.186352 7.095986 3.777965 35 H 2.114290 4.265180 4.325814 9.801741 5.695872 36 H 3.487857 1.078922 2.210057 6.616776 2.946800 37 H 4.832623 2.757552 2.732536 4.578161 2.163146 38 H 6.862673 5.077481 4.647829 2.661996 3.402703 39 H 6.185749 5.882012 4.639297 2.693798 3.406778 40 H 3.780816 4.029804 2.692181 4.610137 2.153045 41 H 4.927045 7.163927 6.303998 9.780484 6.922674 42 H 7.642672 10.049215 9.624049 13.929778 10.608681 43 H 6.497251 8.749070 8.635897 13.600207 9.838808 44 H 3.371490 5.112496 4.960862 9.816481 6.067377 45 H 2.586179 3.928743 3.507480 8.058353 4.424333 46 H 2.797716 4.840993 4.233552 8.616510 5.126437 47 H 2.698850 4.505757 4.413696 9.454981 5.600347 48 H 3.444079 5.721708 5.420516 10.270230 6.545332 21 22 23 24 25 21 C 0.000000 22 C 1.383584 0.000000 23 C 2.409378 1.400399 0.000000 24 C 2.788130 2.423644 1.398556 0.000000 25 C 2.414449 2.787481 2.410369 1.387787 0.000000 26 C 8.007745 9.042189 9.001324 7.903954 6.695070 27 C 8.690858 9.591032 9.351436 8.142641 7.061191 28 C 10.074387 10.975823 10.714811 9.486502 8.428464 29 C 10.821416 11.823412 11.690160 10.517115 9.376643 30 C 10.289486 11.391708 11.420894 10.341777 9.112105 31 C 8.931749 10.057440 10.146025 9.117449 7.856293 32 H 7.874197 8.297892 8.022264 7.272353 6.781692 33 H 9.048393 9.994191 10.040105 9.136653 8.087370 34 H 5.099135 5.982401 5.827399 4.717822 3.531518 35 H 6.796048 8.061407 8.388273 7.533231 6.157305 36 H 2.948213 4.266890 5.282227 5.290337 4.291247 37 H 1.084722 2.129269 3.385496 3.872587 3.404085 38 H 2.145283 1.083905 2.155538 3.404525 3.871307 39 H 3.872589 3.406447 2.156020 1.084466 2.148794 40 H 3.396514 3.871899 3.394281 2.145697 1.084472 41 H 8.260256 9.044616 8.672249 7.411172 6.432902 42 H 11.899315 12.890864 12.730286 11.537769 10.418576 43 H 11.011771 12.166701 12.279773 11.247019 9.984283 44 H 7.019097 8.166722 8.484649 7.722593 6.491524 45 H 5.354283 6.439724 6.738314 6.031468 4.849560 46 H 6.485026 7.467010 7.337273 6.174810 4.945817 47 H 6.804604 7.956603 8.100233 7.126817 5.813871 48 H 7.850427 8.950782 8.948197 7.835251 6.551560 26 27 28 29 30 26 C 0.000000 27 C 1.394997 0.000000 28 C 2.407198 1.386264 0.000000 29 C 2.824748 2.429489 1.385679 0.000000 30 C 2.443625 2.788152 2.382909 1.390529 0.000000 31 C 1.397307 2.383240 2.724473 2.394906 1.384519 32 H 5.599708 5.535187 6.337158 7.124103 7.168597 33 H 3.016273 3.448377 3.822797 3.854266 3.453448 34 H 3.188339 3.613028 4.998774 5.874875 5.626515 35 H 2.757957 4.044653 4.997934 5.044148 4.085368 36 H 7.291790 8.322911 9.608598 10.020916 9.190814 37 H 8.313609 9.136354 10.504556 11.137032 10.481212 38 H 10.014852 10.607816 11.993307 12.811037 12.333755 39 H 8.130318 8.184624 9.476707 10.600977 10.567201 40 H 5.887124 6.139355 7.485551 8.482584 8.309240 41 H 2.149323 1.082752 2.146988 3.404246 3.870767 42 H 3.907183 3.404678 2.147063 1.082624 2.161524 43 H 3.410584 3.870688 3.378877 2.162211 1.083021 44 H 2.729899 3.962666 4.893164 4.952590 4.027743 45 H 3.460150 4.470148 5.688740 6.115952 5.421250 46 H 3.312678 3.667097 4.756304 5.450831 5.223763 47 H 4.016058 4.757813 5.680651 5.993230 5.428823 48 H 2.678163 3.231829 3.976570 4.271289 3.869936 31 32 33 34 35 31 C 0.000000 32 H 6.448697 0.000000 33 H 2.992804 4.157656 0.000000 34 H 4.423457 4.955143 4.862782 0.000000 35 H 2.816841 7.140122 4.763637 3.496762 0.000000 36 H 7.829679 8.767623 8.562669 5.245865 5.208549 37 H 9.102012 8.342223 9.244388 5.634092 6.816896 38 H 10.984825 9.042684 10.834426 7.002252 8.930153 39 H 9.418770 7.321198 9.401393 5.004464 8.069524 40 H 7.111568 6.436406 7.500461 2.758457 5.615299 41 H 3.372781 5.173751 4.008494 3.183810 4.535986 42 H 3.386753 7.896069 4.619990 6.928962 6.048270 43 H 2.134819 7.971551 4.008762 6.545148 4.552210 44 H 2.789324 5.154400 2.725549 3.604560 2.590883 45 H 4.100627 4.579814 3.808082 2.517323 3.082456 46 H 4.244427 7.371758 6.132817 2.685292 3.058713 47 H 4.445457 8.579403 6.769776 3.912100 2.517540 48 H 3.083251 7.863479 5.634795 3.779384 2.460611 36 37 38 39 40 36 H 0.000000 37 H 2.342187 0.000000 38 H 4.731650 2.451876 0.000000 39 H 6.301262 4.957018 4.300110 0.000000 40 H 4.756967 4.301674 4.955753 2.474899 0.000000 41 H 8.239122 8.817060 10.083272 7.349667 5.466822 42 H 11.082591 12.219473 13.882968 11.581461 9.504929 43 H 9.692048 11.119499 13.077076 11.525320 9.223125 44 H 6.005207 7.035110 8.966706 8.242437 6.066223 45 H 4.835618 5.467396 7.253031 6.605110 4.555492 46 H 5.850321 6.929700 8.495318 6.391234 4.054334 47 H 5.394140 7.003407 8.891975 7.535611 5.141614 48 H 6.715543 8.136309 9.941413 8.096944 5.709134 41 42 43 44 45 41 H 0.000000 42 H 4.288213 0.000000 43 H 4.953402 2.517872 0.000000 44 H 4.449621 5.949068 4.513068 0.000000 45 H 4.545043 7.171054 6.076677 1.773922 0.000000 46 H 3.520407 6.407469 6.053442 4.761776 4.423761 47 H 4.934620 6.908860 6.002402 4.930377 4.864150 48 H 3.603253 5.167507 4.556698 4.427776 4.768366 46 47 48 46 H 0.000000 47 H 1.778047 0.000000 48 H 1.772174 1.770883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327076 0.0730618 0.0654698 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1061559599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0636882656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.014385 0.002303 -0.001277 Rot= 1.000000 -0.000120 -0.000071 0.000397 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3654 3467. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3654 3467. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98680854 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001705263 0.001348538 -0.001231513 2 9 -0.000604417 -0.000160075 0.000095064 3 9 0.000299308 -0.000176049 -0.000129471 4 8 0.000292216 0.000141158 0.002146922 5 7 -0.001178107 -0.000345888 0.000007940 6 7 0.001118887 0.000025588 0.001232947 7 7 -0.001965596 -0.001968466 0.002025234 8 7 -0.002350456 -0.000887222 0.001932797 9 7 0.001493441 -0.001115580 0.001871491 10 6 0.001058819 0.001996637 -0.001525032 11 6 0.001320652 0.001440379 -0.001255258 12 6 0.001933889 -0.000207235 -0.001245313 13 6 -0.002634869 0.000144233 -0.000745015 14 6 -0.001266000 0.001944504 -0.001265149 15 6 -0.000338346 -0.000124644 -0.001026312 16 6 0.004157250 -0.001740273 0.000395180 17 6 0.000693119 -0.001204042 -0.000010463 18 6 0.001736730 0.000639109 -0.000853628 19 6 -0.001933256 0.002339547 -0.004792087 20 6 0.000855086 -0.000791206 -0.000453408 21 6 -0.000362387 0.001348641 -0.000714524 22 6 0.001517959 -0.000973283 0.000583922 23 6 -0.000875431 -0.000583717 0.002332127 24 6 0.000437115 0.000278496 -0.000294980 25 6 -0.001751520 -0.000171173 0.001030459 26 6 -0.000332631 0.002577462 -0.001523642 27 6 -0.000905414 -0.000250460 0.000200080 28 6 -0.000806793 -0.000039603 0.000242856 29 6 0.000144408 0.000005801 0.000829377 30 6 0.000186786 -0.000088837 0.000568187 31 6 0.001932304 -0.002296892 -0.001161485 32 1 -0.000218898 -0.000932525 0.000024739 33 1 -0.000228176 -0.000279410 -0.000026317 34 1 0.001938356 -0.001403073 -0.000240585 35 1 0.000346320 0.000754755 -0.000230006 36 1 0.000208987 -0.000234249 0.000733485 37 1 -0.000131573 0.000215328 -0.000566504 38 1 -0.000156723 -0.000328675 0.000053440 39 1 -0.000273720 -0.000010635 0.000170770 40 1 0.000095403 0.000444849 0.000697264 41 1 -0.000781100 0.000319126 0.000008347 42 1 0.000207651 0.000032565 -0.000366807 43 1 -0.000113003 0.000481997 -0.000006385 44 1 -0.000947990 0.000527710 0.000198864 45 1 -0.000574409 -0.000731494 0.000456924 46 1 0.000090978 -0.000080238 0.000621141 47 1 0.000292109 0.000075240 0.000204855 48 1 0.000078303 0.000043279 0.000999473 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792087 RMS 0.001156290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004372491 RMS 0.000714650 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 106 107 DE= 3.39D-04 DEPred=-5.22D-10 R=-6.49D+05 Trust test=-6.49D+05 RLast= 1.28D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00006 0.00009 0.00274 0.00377 0.00420 Eigenvalues --- 0.00614 0.00665 0.00818 0.01086 0.01344 Eigenvalues --- 0.01538 0.01703 0.01807 0.01893 0.01944 Eigenvalues --- 0.01992 0.02039 0.02095 0.02126 0.02159 Eigenvalues --- 0.02165 0.02173 0.02201 0.02226 0.02255 Eigenvalues --- 0.02328 0.02395 0.02412 0.02446 0.02539 Eigenvalues --- 0.02601 0.02907 0.03317 0.03689 0.04151 Eigenvalues --- 0.04607 0.04894 0.05254 0.05360 0.05477 Eigenvalues --- 0.05673 0.05854 0.06068 0.06182 0.06773 Eigenvalues --- 0.07418 0.07501 0.08156 0.09203 0.11210 Eigenvalues --- 0.12046 0.12165 0.13148 0.13592 0.14176 Eigenvalues --- 0.14627 0.14835 0.15134 0.15719 0.15782 Eigenvalues --- 0.15920 0.15979 0.16006 0.16101 0.16887 Eigenvalues --- 0.17316 0.18674 0.19034 0.19321 0.20020 Eigenvalues --- 0.21213 0.21365 0.21754 0.21993 0.22324 Eigenvalues --- 0.22639 0.23032 0.23319 0.24010 0.24199 Eigenvalues --- 0.24636 0.24894 0.25009 0.26076 0.26845 Eigenvalues --- 0.28131 0.29225 0.29673 0.30275 0.30981 Eigenvalues --- 0.31738 0.32954 0.33692 0.34074 0.34344 Eigenvalues --- 0.34557 0.34637 0.34945 0.34993 0.35418 Eigenvalues --- 0.35482 0.35553 0.35582 0.35593 0.35751 Eigenvalues --- 0.35779 0.36204 0.36218 0.36375 0.37241 Eigenvalues --- 0.38319 0.39063 0.40178 0.40942 0.42476 Eigenvalues --- 0.42778 0.42924 0.43598 0.45162 0.45440 Eigenvalues --- 0.45760 0.46864 0.47341 0.47691 0.48489 Eigenvalues --- 0.49431 0.49903 0.50298 0.50865 0.51885 Eigenvalues --- 0.52145 0.53292 0.54663 0.55433 0.59525 Eigenvalues --- 0.62305 0.67885 1.26977 Eigenvalue 1 is 6.28D-05 Eigenvector: D61 D60 D58 A84 D63 1 -0.23168 -0.21803 -0.21357 -0.20726 0.20440 D55 D57 D67 D62 D65 1 -0.20010 -0.19992 0.19550 -0.19497 0.19238 Eigenvalue 2 is 9.19D-05 Eigenvector: D6 D66 D68 D64 D7 1 -0.26378 0.26244 0.24861 0.23297 -0.22860 A84 D5 D65 D67 D14 1 -0.22749 -0.20584 0.17628 0.16245 -0.15469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 107 106 RFO step: Lambda=-2.68264955D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00001 0.99999 Iteration 1 RMS(Cart)= 0.01630778 RMS(Int)= 0.00011460 Iteration 2 RMS(Cart)= 0.00021364 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27237 0.00086 0.00652 -0.00001 0.00652 3.27889 R2 3.24249 0.00148 0.00572 -0.00001 0.00571 3.24820 R3 2.56035 0.00050 0.00217 0.00000 0.00217 2.56252 R4 2.53555 0.00035 0.00096 0.00001 0.00097 2.53652 R5 2.64411 0.00287 0.00552 0.00002 0.00554 2.64965 R6 1.83936 0.00006 -0.00164 0.00001 -0.00163 1.83773 R7 2.55168 0.00148 0.00308 0.00000 0.00309 2.55477 R8 2.54124 0.00047 0.00207 0.00000 0.00207 2.54331 R9 2.73358 -0.00013 -0.00217 0.00001 -0.00216 2.73142 R10 2.49280 0.00012 0.00117 -0.00001 0.00116 2.49397 R11 2.57344 -0.00139 -0.00443 0.00000 -0.00443 2.56900 R12 2.49633 -0.00121 -0.00307 0.00000 -0.00307 2.49327 R13 2.46405 -0.00068 -0.00364 0.00001 -0.00363 2.46043 R14 2.61043 -0.00162 -0.00362 0.00000 -0.00362 2.60681 R15 2.18889 0.00262 0.00210 0.00000 0.00210 2.19099 R16 2.04253 -0.00024 -0.00061 -0.00001 -0.00061 2.04191 R17 2.04191 0.00006 0.00013 0.00000 0.00013 2.04204 R18 2.93846 -0.00045 -0.00245 0.00000 -0.00245 2.93602 R19 2.05797 0.00099 0.00339 -0.00001 0.00338 2.06135 R20 2.05865 0.00071 0.00219 0.00000 0.00219 2.06085 R21 2.96349 -0.00135 -0.00748 0.00003 -0.00745 2.95604 R22 2.87993 0.00124 0.00421 0.00000 0.00421 2.88413 R23 2.90191 -0.00042 -0.00040 -0.00002 -0.00043 2.90148 R24 2.84279 0.00111 0.00357 0.00000 0.00356 2.84635 R25 2.06440 0.00021 0.00016 0.00000 0.00016 2.06456 R26 2.06258 0.00021 0.00065 0.00000 0.00064 2.06323 R27 2.06549 -0.00025 -0.00081 0.00000 -0.00081 2.06468 R28 2.06710 -0.00094 -0.00294 0.00000 -0.00294 2.06416 R29 2.58171 -0.00043 -0.00048 0.00001 -0.00048 2.58124 R30 2.03887 0.00055 0.00142 0.00000 0.00142 2.04029 R31 2.78904 -0.00104 -0.00209 0.00001 -0.00208 2.78696 R32 2.72043 -0.00261 -0.00670 -0.00001 -0.00671 2.71372 R33 2.64593 -0.00042 -0.00087 0.00001 -0.00086 2.64507 R34 2.64935 -0.00254 -0.00517 0.00001 -0.00516 2.64420 R35 2.61459 0.00154 0.00376 -0.00001 0.00375 2.61835 R36 2.04983 -0.00003 -0.00015 0.00000 -0.00015 2.04967 R37 2.64637 -0.00067 -0.00222 0.00001 -0.00221 2.64416 R38 2.04828 0.00009 0.00011 0.00000 0.00010 2.04839 R39 2.64289 -0.00074 0.00017 0.00000 0.00017 2.64306 R40 2.62254 -0.00128 -0.00302 0.00000 -0.00302 2.61952 R41 2.04934 -0.00029 -0.00086 0.00000 -0.00086 2.04848 R42 2.04935 -0.00066 -0.00167 0.00000 -0.00167 2.04768 R43 2.63616 -0.00165 -0.00278 0.00001 -0.00277 2.63339 R44 2.64053 -0.00174 -0.00491 0.00000 -0.00491 2.63562 R45 2.61966 -0.00058 -0.00131 0.00000 -0.00131 2.61835 R46 2.04610 -0.00074 -0.00212 0.00000 -0.00211 2.04399 R47 2.61855 -0.00063 -0.00084 0.00000 -0.00084 2.61771 R48 2.62772 -0.00025 -0.00030 0.00000 -0.00030 2.62742 R49 2.04586 0.00038 0.00104 0.00000 0.00103 2.04690 R50 2.61636 -0.00042 -0.00077 0.00001 -0.00076 2.61560 R51 2.04661 0.00036 0.00086 0.00000 0.00086 2.04748 A1 1.56549 -0.00069 -0.00308 0.00000 -0.00308 1.56241 A2 1.84652 0.00437 0.01971 0.00002 0.01973 1.86626 A3 1.91336 -0.00026 -0.00054 0.00001 -0.00053 1.91282 A4 2.10407 0.00061 0.00366 0.00002 0.00368 2.10775 A5 2.26396 -0.00035 -0.00355 -0.00002 -0.00357 2.26039 A6 1.78745 -0.00024 -0.00077 -0.00002 -0.00079 1.78666 A7 1.78095 0.00154 0.00420 -0.00001 0.00419 1.78514 A8 1.95677 0.00086 0.00196 -0.00001 0.00195 1.95872 A9 2.01176 -0.00038 -0.00085 0.00002 -0.00083 2.01092 A10 2.12835 -0.00056 -0.00626 -0.00001 -0.00627 2.12207 A11 2.14297 0.00095 0.00721 -0.00001 0.00720 2.15017 A12 1.93124 -0.00066 -0.00203 0.00000 -0.00203 1.92920 A13 2.14622 -0.00001 -0.00212 -0.00001 -0.00214 2.14408 A14 2.20572 0.00067 0.00416 0.00001 0.00417 2.20989 A15 1.95036 0.00050 0.00446 -0.00002 0.00444 1.95480 A16 1.90427 -0.00015 0.00095 -0.00001 0.00093 1.90520 A17 1.85144 0.00035 0.00492 0.00002 0.00494 1.85638 A18 1.92627 0.00019 0.00270 0.00002 0.00272 1.92899 A19 1.92648 -0.00081 -0.00853 0.00001 -0.00852 1.91796 A20 1.90310 -0.00008 -0.00465 -0.00001 -0.00467 1.89843 A21 1.92181 -0.00047 -0.00566 -0.00001 -0.00567 1.91614 A22 1.92423 0.00093 0.00503 0.00000 0.00504 1.92927 A23 1.86887 -0.00045 -0.00161 0.00000 -0.00162 1.86725 A24 1.91936 -0.00074 -0.00296 0.00001 -0.00295 1.91642 A25 1.90341 0.00094 0.00363 -0.00001 0.00362 1.90704 A26 1.92547 -0.00019 0.00159 0.00001 0.00160 1.92707 A27 1.94076 0.00030 0.00172 0.00000 0.00172 1.94248 A28 1.92743 0.00031 -0.00027 -0.00004 -0.00031 1.92712 A29 1.89009 -0.00059 -0.00526 0.00003 -0.00524 1.88485 A30 1.92393 -0.00082 -0.00849 0.00003 -0.00846 1.91548 A31 1.89579 0.00046 0.00765 -0.00001 0.00764 1.90343 A32 1.88435 0.00034 0.00499 -0.00001 0.00497 1.88932 A33 1.92584 -0.00056 -0.00524 0.00004 -0.00521 1.92063 A34 1.92853 -0.00001 -0.00095 -0.00002 -0.00098 1.92755 A35 1.92767 -0.00028 0.00047 -0.00002 0.00046 1.92812 A36 1.90182 0.00008 -0.00205 0.00000 -0.00206 1.89976 A37 1.89151 0.00049 0.00374 0.00001 0.00375 1.89526 A38 1.88755 0.00031 0.00425 0.00000 0.00425 1.89179 A39 1.98418 -0.00021 0.00024 0.00001 0.00025 1.98443 A40 2.15484 -0.00217 -0.01240 0.00002 -0.01238 2.14246 A41 2.14408 0.00238 0.01218 -0.00003 0.01215 2.15623 A42 1.92620 -0.00002 -0.00009 0.00000 -0.00009 1.92611 A43 2.10553 0.00060 0.00612 -0.00001 0.00611 2.11164 A44 2.25086 -0.00056 -0.00569 0.00001 -0.00568 2.24517 A45 1.99213 0.00005 0.00087 0.00000 0.00087 1.99301 A46 2.07986 0.00024 0.00179 0.00000 0.00180 2.08165 A47 2.21113 -0.00030 -0.00266 -0.00001 -0.00267 2.20846 A48 2.11288 0.00042 0.00124 0.00000 0.00124 2.11413 A49 2.09329 -0.00084 -0.00292 0.00000 -0.00293 2.09036 A50 2.07700 0.00042 0.00169 0.00000 0.00169 2.07869 A51 2.10739 -0.00040 -0.00065 0.00000 -0.00066 2.10673 A52 2.10328 -0.00043 -0.00431 0.00002 -0.00430 2.09899 A53 2.07224 0.00083 0.00506 -0.00001 0.00504 2.07729 A54 2.09205 -0.00088 -0.00303 -0.00001 -0.00304 2.08901 A55 2.09957 0.00045 0.00130 -0.00001 0.00129 2.10085 A56 2.09154 0.00042 0.00172 0.00002 0.00174 2.09328 A57 2.08129 0.00181 0.01098 0.00000 0.01098 2.09227 A58 2.10793 -0.00221 -0.01319 -0.00001 -0.01321 2.09472 A59 2.09393 0.00040 0.00225 0.00001 0.00226 2.09620 A60 2.09055 -0.00002 -0.00079 -0.00001 -0.00080 2.08976 A61 2.09429 -0.00007 -0.00109 0.00002 -0.00107 2.09321 A62 2.09835 0.00009 0.00188 -0.00001 0.00187 2.10021 A63 2.10540 0.00047 0.00051 0.00000 0.00051 2.10591 A64 2.08439 -0.00025 -0.00058 0.00001 -0.00057 2.08382 A65 2.09323 -0.00021 0.00021 -0.00001 0.00020 2.09344 A66 2.10136 -0.00148 -0.00330 0.00001 -0.00329 2.09808 A67 2.13552 0.00167 0.00461 0.00000 0.00461 2.14012 A68 2.04534 -0.00018 -0.00086 -0.00001 -0.00087 2.04447 A69 2.09231 0.00046 0.00104 0.00000 0.00104 2.09336 A70 2.09088 -0.00063 -0.00332 0.00001 -0.00331 2.08757 A71 2.09998 0.00017 0.00225 -0.00001 0.00224 2.10222 A72 2.07108 -0.00005 -0.00027 -0.00001 -0.00027 2.07081 A73 2.07519 0.00020 0.00054 0.00000 0.00055 2.07574 A74 2.13691 -0.00015 -0.00028 0.00000 -0.00027 2.13664 A75 2.06402 -0.00032 -0.00066 0.00000 -0.00066 2.06336 A76 2.10116 -0.00003 -0.00131 0.00001 -0.00130 2.09986 A77 2.11800 0.00036 0.00199 -0.00001 0.00198 2.11997 A78 2.08241 -0.00027 -0.00125 0.00000 -0.00125 2.08116 A79 2.11860 0.00015 0.00104 0.00000 0.00104 2.11964 A80 2.08218 0.00012 0.00021 0.00000 0.00021 2.08239 A81 2.08620 -0.00017 -0.00146 0.00000 -0.00146 2.08473 A82 2.05189 -0.00029 -0.00087 0.00000 -0.00087 2.05101 A83 2.14510 0.00047 0.00229 0.00001 0.00229 2.14739 A84 3.14449 -0.00075 -0.00425 0.00027 -0.00397 3.14052 A85 3.14194 0.00023 0.00164 0.00013 0.00177 3.14371 D1 0.00118 -0.00011 -0.00168 0.00000 -0.00168 -0.00050 D2 3.12909 0.00004 -0.00017 0.00010 -0.00007 3.12902 D3 0.00074 0.00034 0.00761 -0.00001 0.00761 0.00835 D4 -3.10688 -0.00008 -0.00384 0.00000 -0.00384 -3.11072 D5 1.20216 -0.00020 0.01704 0.00019 0.01723 1.21940 D6 -0.91875 0.00043 0.02117 0.00019 0.02136 -0.89739 D7 -3.01382 0.00041 0.01736 0.00018 0.01754 -2.99628 D8 0.00703 -0.00012 -0.00062 -0.00001 -0.00062 0.00640 D9 3.09023 -0.00020 -0.00741 0.00007 -0.00734 3.08289 D10 -0.00641 -0.00004 -0.00167 0.00001 -0.00167 -0.00808 D11 3.14054 -0.00004 -0.00266 0.00003 -0.00263 3.13791 D12 -3.08263 0.00001 0.00556 -0.00008 0.00548 -3.07714 D13 0.06433 0.00000 0.00457 -0.00005 0.00452 0.06884 D14 -1.61395 0.00041 0.01012 0.00008 0.01019 -1.60375 D15 2.53425 -0.00005 0.00305 0.00008 0.00313 2.53738 D16 0.48642 -0.00008 0.00538 0.00009 0.00547 0.49189 D17 1.45612 0.00033 0.00201 0.00017 0.00218 1.45830 D18 -0.67887 -0.00014 -0.00505 0.00017 -0.00488 -0.68374 D19 -2.72669 -0.00016 -0.00273 0.00018 -0.00254 -2.72924 D20 -0.00566 0.00024 0.00274 0.00001 0.00275 -0.00291 D21 3.12003 0.00048 0.01182 0.00004 0.01186 3.13189 D22 0.00202 -0.00026 -0.00372 -0.00001 -0.00373 -0.00171 D23 -3.12353 -0.00049 -0.01282 -0.00004 -0.01285 -3.13638 D24 0.00270 0.00017 0.00309 0.00000 0.00309 0.00578 D25 3.13871 0.00018 0.00410 -0.00003 0.00407 -3.14041 D26 -0.00275 -0.00016 -0.00476 0.00000 -0.00476 -0.00751 D27 -3.13076 -0.00026 -0.00607 -0.00010 -0.00617 -3.13692 D28 0.00338 0.00044 0.01098 -0.00001 0.01097 0.01436 D29 3.13381 0.00035 0.01087 -0.00001 0.01085 -3.13853 D30 0.92818 -0.00024 0.00149 0.00009 0.00158 0.92976 D31 3.05200 0.00013 0.00217 0.00009 0.00226 3.05426 D32 -1.11767 0.00003 0.00458 0.00010 0.00468 -1.11298 D33 3.05052 0.00004 0.00767 0.00007 0.00773 3.05825 D34 -1.10885 0.00041 0.00834 0.00007 0.00841 -1.10044 D35 1.00467 0.00031 0.01076 0.00008 0.01084 1.01550 D36 -1.12771 -0.00046 -0.00191 0.00007 -0.00184 -1.12954 D37 0.99611 -0.00009 -0.00123 0.00007 -0.00116 0.99495 D38 3.10963 -0.00019 0.00118 0.00008 0.00126 3.11089 D39 -1.03194 0.00032 0.00105 0.00004 0.00109 -1.03085 D40 1.10969 -0.00029 -0.00877 0.00005 -0.00872 1.10097 D41 -3.11359 -0.00005 -0.00603 0.00003 -0.00600 -3.11959 D42 3.12887 0.00079 0.00679 0.00004 0.00684 3.13571 D43 -1.01268 0.00018 -0.00303 0.00006 -0.00297 -1.01566 D44 1.04723 0.00042 -0.00029 0.00003 -0.00026 1.04697 D45 1.02864 0.00022 0.00317 0.00004 0.00321 1.03185 D46 -3.11292 -0.00040 -0.00665 0.00005 -0.00660 -3.11952 D47 -1.05301 -0.00016 -0.00392 0.00003 -0.00389 -1.05690 D48 -0.05122 0.00045 0.01675 0.00001 0.01676 -0.03446 D49 3.13888 0.00014 0.00372 -0.00003 0.00369 -3.14062 D50 2.02789 0.00014 0.01107 0.00000 0.01106 2.03896 D51 -1.06520 -0.00016 -0.00196 -0.00005 -0.00200 -1.06720 D52 -2.14550 -0.00029 0.01073 0.00001 0.01074 -2.13476 D53 1.04459 -0.00060 -0.00229 -0.00003 -0.00233 1.04227 D54 0.97969 0.00026 0.02310 0.00013 0.02323 1.00292 D55 3.08410 0.00000 0.01652 0.00014 0.01666 3.10076 D56 -1.11130 0.00019 0.02151 0.00011 0.02162 -1.08969 D57 -1.16395 0.00023 0.02817 0.00016 0.02833 -1.13562 D58 0.94046 -0.00004 0.02159 0.00017 0.02176 0.96222 D59 3.02824 0.00015 0.02658 0.00014 0.02672 3.05496 D60 3.05793 0.00001 0.02251 0.00016 0.02267 3.08060 D61 -1.12085 -0.00026 0.01593 0.00017 0.01610 -1.10475 D62 0.96694 -0.00007 0.02092 0.00014 0.02105 0.98799 D63 2.37283 -0.00016 -0.00852 -0.00024 -0.00876 2.36406 D64 -0.78368 -0.00003 -0.00698 -0.00013 -0.00711 -0.79079 D65 -1.75893 -0.00012 -0.01232 -0.00024 -0.01257 -1.77150 D66 1.36775 0.00001 -0.01078 -0.00013 -0.01091 1.35684 D67 0.30940 0.00017 -0.00498 -0.00024 -0.00522 0.30418 D68 -2.84711 0.00031 -0.00343 -0.00013 -0.00356 -2.85068 D69 -0.00244 -0.00050 -0.01201 0.00001 -0.01200 -0.01444 D70 -3.13187 -0.00042 -0.01192 0.00002 -0.01191 3.13941 D71 3.10156 -0.00001 0.00087 0.00000 0.00087 3.10243 D72 -0.02787 0.00007 0.00095 0.00001 0.00096 -0.02691 D73 2.84722 -0.00003 -0.01690 0.00014 -0.01676 2.83047 D74 -0.29980 0.00012 -0.01053 0.00013 -0.01039 -0.31019 D75 -0.30708 -0.00012 -0.01700 0.00014 -0.01686 -0.32394 D76 2.82908 0.00003 -0.01063 0.00013 -0.01050 2.81858 D77 3.13229 -0.00008 -0.00240 -0.00002 -0.00242 3.12987 D78 -0.03440 0.00010 0.00241 0.00000 0.00241 -0.03198 D79 -0.00393 -0.00023 -0.00871 -0.00001 -0.00872 -0.01265 D80 3.11258 -0.00005 -0.00391 0.00002 -0.00389 3.10868 D81 -3.12680 -0.00016 -0.00669 0.00002 -0.00667 -3.13347 D82 -0.00451 0.00019 0.00729 0.00000 0.00729 0.00278 D83 0.00947 -0.00002 -0.00045 0.00001 -0.00044 0.00904 D84 3.13176 0.00034 0.01353 -0.00001 0.01352 -3.13790 D85 -0.00404 0.00030 0.01131 0.00001 0.01132 0.00728 D86 3.12840 0.00021 0.01037 -0.00001 0.01036 3.13876 D87 -3.12098 0.00014 0.00670 -0.00002 0.00668 -3.11429 D88 0.01146 0.00005 0.00576 -0.00003 0.00573 0.01718 D89 -3.12610 -0.00041 -0.01724 -0.00003 -0.01727 3.13981 D90 0.00659 -0.00013 -0.00479 0.00000 -0.00479 0.00180 D91 0.02460 -0.00032 -0.01630 -0.00001 -0.01632 0.00829 D92 -3.12589 -0.00004 -0.00385 0.00001 -0.00384 -3.12972 D93 3.13145 0.00019 0.00834 0.00003 0.00837 3.13982 D94 -0.00998 0.00022 0.01054 0.00003 0.01057 0.00058 D95 -0.00111 -0.00012 -0.00426 0.00001 -0.00425 -0.00536 D96 3.14064 -0.00008 -0.00206 0.00000 -0.00205 3.13859 D97 -0.00698 0.00019 0.00685 -0.00001 0.00684 -0.00013 D98 -3.12917 -0.00017 -0.00720 0.00001 -0.00718 -3.13635 D99 3.13446 0.00015 0.00465 -0.00001 0.00464 3.13910 D100 0.01227 -0.00021 -0.00940 0.00001 -0.00939 0.00288 D101 -3.11029 0.00004 0.00313 -0.00002 0.00312 -3.10718 D102 0.02551 -0.00002 -0.00035 0.00001 -0.00034 0.02517 D103 -0.01476 0.00038 0.01561 0.00003 0.01564 0.00088 D104 3.12104 0.00032 0.01213 0.00006 0.01218 3.13322 D105 -0.02174 -0.00013 -0.00380 0.00000 -0.00380 -0.02554 D106 3.12081 -0.00037 -0.01552 0.00001 -0.01551 3.10529 D107 -3.11630 -0.00039 -0.01638 -0.00005 -0.01642 -3.13272 D108 0.02625 -0.00063 -0.02810 -0.00004 -0.02813 -0.00188 D109 3.14053 -0.00007 -0.00005 0.00001 -0.00004 3.14049 D110 -0.00378 0.00008 0.00451 0.00000 0.00451 0.00073 D111 0.00476 0.00000 0.00348 -0.00002 0.00346 0.00822 D112 -3.13955 0.00014 0.00804 -0.00003 0.00801 -3.13153 D113 -3.13243 -0.00018 -0.00868 -0.00003 -0.00871 -3.14113 D114 0.00396 -0.00001 -0.00484 -0.00002 -0.00485 -0.00089 D115 0.01189 -0.00032 -0.01325 -0.00002 -0.01327 -0.00138 D116 -3.13491 -0.00016 -0.00941 -0.00001 -0.00942 3.13886 D117 -0.00091 0.00008 0.00130 0.00001 0.00131 0.00040 D118 3.14147 0.00007 -0.00017 0.00002 -0.00015 3.14132 D119 -3.13725 -0.00008 -0.00258 0.00000 -0.00258 -3.13983 D120 0.00513 -0.00009 -0.00405 0.00001 -0.00404 0.00109 D121 3.12395 0.00017 0.00831 0.00003 0.00833 3.13229 D122 -0.01858 0.00040 0.01982 0.00002 0.01984 0.00126 D123 -0.01841 0.00018 0.00974 0.00002 0.00977 -0.00865 D124 3.12224 0.00041 0.02125 0.00001 0.02127 -3.13968 Item Value Threshold Converged? Maximum Force 0.004372 0.000002 NO RMS Force 0.000715 0.000001 NO Maximum Displacement 0.061807 0.000006 NO RMS Displacement 0.016327 0.000004 NO Predicted change in Energy=-3.394892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989198 7.925817 6.668425 2 9 0 -2.028229 10.802179 2.837128 3 9 0 2.391198 9.503533 -0.018339 4 8 0 1.075394 8.397829 4.446976 5 7 0 1.119836 11.156115 5.091792 6 7 0 2.129558 10.893443 5.951542 7 7 0 2.733546 12.507657 4.485870 8 7 0 -0.506227 7.357800 6.483779 9 7 0 3.781077 4.284113 11.991771 10 6 0 3.068648 11.728431 5.548245 11 6 0 1.501516 12.113405 4.226196 12 6 0 -0.106927 10.393080 5.136820 13 6 0 -0.065848 9.168112 4.182008 14 6 0 -1.361297 8.310478 4.364245 15 6 0 -1.360157 7.092912 3.428841 16 6 0 -1.492470 7.854018 5.793632 17 6 0 -2.205908 7.240247 8.036259 18 6 0 -0.887089 7.011805 7.763680 19 6 0 2.993870 4.749148 11.278815 20 6 0 0.112628 6.436761 8.682869 21 6 0 -0.104827 6.412719 10.065375 22 6 0 0.834255 5.857808 10.919777 23 6 0 2.016862 5.323278 10.396753 24 6 0 2.249817 5.351505 9.017931 25 6 0 1.301772 5.905226 8.171687 26 6 0 0.050739 9.656684 2.740812 27 6 0 1.176555 9.341469 1.982458 28 6 0 1.295385 9.822069 0.688353 29 6 0 0.327055 10.619214 0.100329 30 6 0 -0.801700 10.940535 0.845844 31 6 0 -0.918440 10.458215 2.137940 32 1 0 4.028384 11.781956 6.041799 33 1 0 0.857510 12.485292 3.442196 34 1 0 0.938928 7.978321 5.313648 35 1 0 -2.220442 8.942129 4.126581 36 1 0 -2.753805 7.027545 8.941943 37 1 0 -1.006006 6.846957 10.484610 38 1 0 0.661430 5.844450 11.989788 39 1 0 3.168215 4.939121 8.615983 40 1 0 1.476560 5.924489 7.102465 41 1 0 1.956806 8.728773 2.413436 42 1 0 0.456220 10.978374 -0.913367 43 1 0 -1.591065 11.560412 0.437701 44 1 0 -0.943985 11.045855 4.885618 45 1 0 -0.221595 10.056303 6.167711 46 1 0 -0.473657 6.482104 3.610737 47 1 0 -2.250271 6.481958 3.596684 48 1 0 -1.353980 7.413362 2.384614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886283 0.000000 3 F 8.726435 5.419548 0.000000 4 O 4.656022 4.243228 4.784659 0.000000 5 N 5.459374 3.888327 5.519133 2.833004 0.000000 6 N 5.960067 5.195680 6.135127 3.098883 1.351927 7 N 7.648961 5.319916 5.424930 4.431893 2.190403 8 N 2.553798 5.241975 7.434836 2.780603 4.359921 9 N 9.350757 12.650720 13.168784 9.009291 10.095363 10 C 7.239625 5.846901 6.032907 4.034696 2.081769 11 C 6.608093 4.013468 5.061526 3.746443 1.345860 12 C 4.091539 3.024458 5.797205 2.419669 1.445406 13 C 4.033800 2.886143 4.877756 1.402132 2.487109 14 C 2.847327 2.997576 5.891659 2.439659 3.844866 15 C 3.720540 3.815116 5.636205 2.944710 5.042360 16 C 1.735112 4.209467 7.182116 2.950108 4.268556 17 C 1.718872 6.304752 9.546329 4.998989 5.921528 18 C 2.540446 6.319814 8.804300 4.095477 5.323725 19 C 8.194146 11.537883 12.271638 7.979189 9.101676 20 C 3.987054 7.603475 9.503052 4.766078 6.015199 21 C 4.706201 8.672623 10.838106 6.074536 6.981127 22 C 6.080251 9.897971 11.634336 6.957514 7.881563 23 C 6.762713 10.174922 11.228927 6.763066 7.935317 24 C 6.292419 9.285141 9.945527 5.617204 7.098234 25 C 4.975441 7.970356 9.011725 4.487515 6.090213 26 C 5.259587 2.375614 3.621343 2.354916 2.986363 27 C 6.427741 3.624193 2.346233 2.640936 3.600571 28 C 7.597018 4.077285 1.342269 4.025432 4.604429 29 C 7.835293 3.615371 2.349364 4.938411 5.082467 30 C 6.912027 2.342803 3.606436 4.791345 4.665495 31 C 5.588056 1.356026 4.063823 3.681333 3.656073 32 H 8.031746 6.921882 6.678088 4.766124 3.123115 33 H 6.781927 3.395065 4.818546 4.214785 2.134641 34 H 4.155521 4.786579 5.732839 0.972487 3.190662 35 H 2.843386 2.271436 6.225975 3.355808 4.121992 36 H 2.455848 7.214090 10.624888 6.061780 6.846448 37 H 4.433989 8.670219 11.353868 6.571944 7.222917 38 H 6.780566 10.751025 12.671863 7.974028 8.718158 39 H 7.115270 9.735176 9.797404 5.807166 7.434165 40 H 4.912912 7.366716 8.021968 3.651022 5.616046 41 H 6.573632 4.512098 2.588915 2.240914 3.710269 42 H 8.869756 4.502193 2.592368 5.981293 6.044329 43 H 7.347583 2.554070 4.505234 5.760748 5.401203 44 H 4.134723 2.330509 6.127887 3.358920 2.077022 45 H 3.528358 3.861741 6.737912 2.719127 2.041232 46 H 4.214464 4.655987 5.523280 2.601702 5.155494 47 H 3.473663 4.392100 6.613739 3.931107 5.953210 48 H 4.613847 3.484747 4.916234 3.335321 5.239922 6 7 8 9 10 6 N 0.000000 7 N 2.262450 0.000000 8 N 4.442006 6.403811 0.000000 9 N 9.104677 11.183137 7.626697 0.000000 10 C 1.319751 1.359458 5.723405 9.871396 0.000000 11 C 2.204441 1.319380 5.634136 11.260478 2.086125 12 C 2.432283 3.600480 3.344647 9.971280 3.469396 13 C 3.305726 4.368238 2.961302 9.982217 4.271639 14 C 4.623558 5.865053 2.476118 10.041652 5.719149 15 C 5.743359 6.869875 3.183082 10.375231 6.752350 16 C 4.730975 6.420733 1.302001 8.886587 5.989581 17 C 6.040543 8.046681 2.304979 7.760721 7.359005 18 C 5.239382 7.352376 1.379462 6.863588 6.542367 19 C 8.177973 10.315345 6.484452 1.159422 9.030804 20 C 5.602694 7.831973 2.463188 5.388900 6.823907 21 C 6.480199 8.737019 3.725873 4.831378 7.663693 22 C 7.191578 9.445790 4.870826 3.508482 8.264991 23 C 7.127366 9.330995 5.081006 2.595458 8.101868 24 C 6.334847 8.484343 4.247696 3.511098 7.305778 25 C 5.522372 7.695929 2.868426 4.834046 6.626765 26 C 4.019931 4.286109 4.427739 11.329616 4.613197 27 C 4.366975 4.326204 5.198903 11.512895 4.689610 28 C 5.435517 4.868452 6.550220 12.830233 5.513368 29 C 6.128696 5.346998 7.216621 13.909356 6.198910 30 C 5.887499 5.310708 6.686524 13.767407 6.141087 31 C 4.901355 4.801041 5.354326 12.542049 5.398194 32 H 2.098367 2.150387 6.350686 9.575019 1.080535 33 H 3.232477 2.146920 6.115732 12.202534 3.146015 34 H 3.212856 4.941736 1.960287 8.143852 4.319035 35 H 5.104959 6.114252 3.317380 10.935107 6.144841 36 H 6.909045 8.944229 3.347125 7.715734 8.216841 37 H 6.837727 9.056083 4.064159 5.635234 8.049800 38 H 8.006757 10.246989 5.828361 3.488102 9.050382 39 H 6.605453 8.633048 4.888541 3.492933 7.450884 40 H 5.142133 7.194767 2.523608 5.648624 6.215793 41 H 4.151365 4.379300 4.951141 10.715758 4.478969 42 H 7.066417 6.056128 8.291721 14.913431 7.009978 43 H 6.685082 5.998933 7.442706 14.673138 6.918006 44 H 3.256700 3.977550 4.043204 10.887828 4.123858 45 H 2.505086 4.191728 2.731819 9.124650 3.742385 46 H 5.631697 6.881809 3.003710 9.652754 6.620106 47 H 6.647516 7.870078 3.484839 10.568120 7.721720 48 H 6.080212 6.861122 4.186278 11.333952 6.941759 11 12 13 14 15 11 C 0.000000 12 C 2.525043 0.000000 13 C 3.336665 1.553673 0.000000 14 C 4.762039 2.550990 1.564268 0.000000 15 C 5.833550 3.921593 2.559092 1.535399 0.000000 16 C 5.437204 2.966137 2.521790 1.506224 2.487776 17 C 7.211743 4.769993 4.811629 3.916944 4.686716 18 C 6.651733 4.352249 4.260571 3.669820 4.361331 19 C 10.305282 8.899046 8.902459 8.914136 9.277547 20 C 7.349506 5.317437 5.267815 4.932928 5.495857 21 C 8.317100 6.335135 6.496746 6.138654 6.788380 22 C 9.185954 7.409259 7.560808 7.335600 7.902851 23 C 9.189514 7.607908 7.598912 7.531697 7.942774 24 C 8.321295 6.784890 6.581408 6.591847 6.877669 25 C 7.358551 5.597829 5.332386 5.231996 5.566961 26 C 3.216613 2.511571 1.526218 2.538041 3.006150 27 C 3.581004 3.564156 2.532122 3.629951 3.685504 28 C 4.220077 4.699084 3.806079 4.780695 4.691532 29 C 4.542549 5.060209 4.349733 5.134372 5.134246 30 C 4.255257 4.381197 3.848761 4.428262 4.667757 31 C 3.599536 3.107423 2.563103 3.124953 3.631364 32 H 3.129111 4.455195 5.201321 6.626765 7.605989 33 H 1.080602 2.859937 3.521874 4.816883 5.830608 34 H 4.312537 2.637449 1.925041 2.510523 3.101973 35 H 4.890796 2.755501 2.167122 1.092519 2.155583 36 H 8.137076 5.728155 5.870615 4.953818 5.686900 37 H 8.555166 6.479366 6.781920 6.302935 7.068932 38 H 10.013935 8.260967 8.516870 8.265689 8.884553 39 H 8.574291 7.250986 6.928467 7.068224 7.214666 40 H 6.824677 5.132202 4.629165 4.609145 4.786198 41 H 3.866409 3.800754 2.722498 3.871749 3.835275 42 H 5.366195 6.104463 5.432537 6.186617 6.103344 43 H 4.921641 5.064291 4.697789 5.102217 5.381337 44 H 2.748632 1.090818 2.189090 2.815718 4.233339 45 H 3.312138 1.090553 2.180862 2.756686 4.192783 46 H 5.999304 4.214161 2.776202 2.167632 1.091812 47 H 6.795983 4.718349 3.511372 2.173226 1.092584 48 H 5.799628 4.243642 2.822952 2.173433 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432095 0.000000 18 C 2.226409 1.365931 0.000000 19 C 7.736581 6.614940 5.704177 0.000000 20 C 3.596199 2.537578 1.474794 4.229483 0.000000 21 C 4.717062 3.035894 2.503724 3.720461 1.399709 22 C 5.972927 4.412302 3.775670 2.453971 2.420679 23 C 6.317339 5.203700 4.268153 1.436038 2.793448 24 C 5.537452 4.938067 3.764295 2.455208 2.420252 25 C 4.154602 3.755588 2.486383 3.722090 1.399250 26 C 3.866627 6.242866 5.753617 10.278299 6.758682 27 C 4.884798 7.246013 6.565706 10.526838 7.380026 28 C 6.140784 8.539121 7.919661 11.864960 8.761935 29 C 6.585642 8.989567 8.556547 12.904578 9.549811 30 C 5.872339 8.207680 7.956046 12.711669 9.085095 31 C 4.524980 6.841276 6.597551 11.465392 7.750567 32 H 6.780127 7.966894 7.062655 8.829324 7.132988 33 H 5.700909 7.615803 7.188735 11.217155 8.037677 34 H 2.481437 4.224614 3.204864 7.087564 3.796160 35 H 2.119667 4.264059 4.328102 9.794110 5.699109 36 H 3.490829 1.079674 2.207528 6.609677 2.938125 37 H 4.822457 2.754789 2.728511 4.585910 2.160063 38 H 6.860757 5.079396 4.649797 2.673097 3.404075 39 H 6.179341 5.874730 4.633350 2.675287 3.403529 40 H 3.775084 4.020418 2.684455 4.596255 2.149514 41 H 4.907996 7.152625 6.297685 9.772813 6.925324 42 H 7.651329 10.057651 9.634796 13.924519 10.622244 43 H 6.514068 8.762416 8.651900 13.599437 9.855819 44 H 3.363503 5.099181 4.955809 9.799398 6.064594 45 H 2.570043 3.919074 3.501281 8.039185 4.420273 46 H 2.772212 4.812559 4.206952 8.592223 5.106105 47 H 2.698776 4.504087 4.416204 9.461436 5.608441 48 H 3.440169 5.718115 5.414202 10.252251 6.540084 21 22 23 24 25 21 C 0.000000 22 C 1.385570 0.000000 23 C 2.407957 1.399227 0.000000 24 C 2.787052 2.424288 1.398647 0.000000 25 C 2.412907 2.787977 2.408513 1.386190 0.000000 26 C 8.012286 9.052117 9.014293 7.922924 6.718104 27 C 8.692126 9.598372 9.362283 8.159019 7.080255 28 C 10.075355 10.982260 10.724396 9.501513 8.446419 29 C 10.825122 11.831682 11.701228 10.534201 9.397797 30 C 10.294974 11.401517 11.433185 10.360116 9.134928 31 C 8.937126 10.067589 10.158325 9.135130 7.878144 32 H 7.880438 8.312200 8.045270 7.305571 6.819589 33 H 9.037075 9.991912 10.050095 9.160691 8.115586 34 H 5.110718 5.994682 5.835165 4.726553 3.549334 35 H 6.792864 8.061744 8.388437 7.536650 6.163737 36 H 2.942311 4.260785 5.270698 5.277415 4.277920 37 H 1.084640 2.134092 3.386303 3.871421 3.400339 38 H 2.147893 1.083961 2.155592 3.405569 3.871902 39 H 3.871050 3.405704 2.155071 1.084010 2.148107 40 H 3.393816 3.871546 3.392007 2.143652 1.083586 41 H 8.256307 9.047673 8.679536 7.423688 6.446623 42 H 11.903476 12.899085 12.741057 11.554623 10.439828 43 H 11.018155 12.176854 12.292342 11.266021 10.008205 44 H 7.000001 8.154082 8.478627 7.726707 6.501365 45 H 5.336770 6.428399 6.730305 6.030485 4.854689 46 H 6.465539 7.451338 7.320900 6.159002 4.928205 47 H 6.815547 7.970668 8.111220 7.135729 5.820677 48 H 7.845747 8.947464 8.940100 7.825566 6.543524 26 27 28 29 30 26 C 0.000000 27 C 1.393530 0.000000 28 C 2.406052 1.385570 0.000000 29 C 2.823999 2.428310 1.385235 0.000000 30 C 2.442505 2.786107 2.381918 1.390370 0.000000 31 C 1.394709 2.379138 2.721581 2.393541 1.384115 32 H 5.588825 5.528758 6.322170 7.095976 7.143924 33 H 3.023879 3.480840 3.855923 3.864157 3.446780 34 H 3.197697 3.607141 4.991975 5.876002 5.636113 35 H 2.754851 4.036871 4.995672 5.051046 4.095082 36 H 7.296017 8.320842 9.608697 10.028257 9.201578 37 H 8.305280 9.125391 10.493538 11.128354 10.474012 38 H 10.022456 10.613254 11.997740 12.816763 12.340921 39 H 8.154244 8.206768 9.497262 10.623183 10.590196 40 H 5.914918 6.162810 7.507648 8.508332 8.336456 41 H 2.145062 1.081634 2.146785 3.402987 3.867634 42 H 3.906956 3.403548 2.146334 1.083171 2.163011 43 H 3.409401 3.869069 3.378795 2.163066 1.083478 44 H 2.742164 3.978688 4.912175 4.969563 4.043650 45 H 3.460852 4.470141 5.690295 6.118089 5.425925 46 H 3.333125 3.681095 4.777573 5.484504 5.256411 47 H 4.013234 4.746121 5.673306 5.998666 5.435475 48 H 2.670694 3.206702 3.962109 4.280342 3.887645 31 32 33 34 35 31 C 0.000000 32 H 6.439214 0.000000 33 H 2.994015 4.160176 0.000000 34 H 4.436756 4.954048 4.880753 0.000000 35 H 2.819294 7.126044 4.743013 3.509938 0.000000 36 H 7.837890 8.775726 8.548440 5.263533 5.209397 37 H 9.094820 8.332939 9.211900 5.639291 6.803611 38 H 10.992803 9.053670 10.825921 7.014361 8.929212 39 H 9.440666 7.361434 9.436744 5.011175 8.075668 40 H 7.137030 6.476630 7.538231 2.776174 5.624043 41 H 3.366587 5.174783 4.047003 3.163935 4.519932 42 H 3.386846 7.860053 4.626312 6.928856 6.059034 43 H 2.134965 7.939345 3.984709 6.557979 4.567204 44 H 2.809930 5.157816 2.720447 3.624684 2.575100 45 H 4.109280 4.588688 3.806953 2.528685 3.066429 46 H 4.263381 7.366605 6.151315 2.670949 3.060894 47 H 4.439857 8.572636 6.761819 3.918936 2.516768 48 H 3.085721 7.837695 5.633263 3.762425 2.474335 36 37 38 39 40 36 H 0.000000 37 H 2.338212 0.000000 38 H 4.727885 2.459862 0.000000 39 H 6.287931 4.955373 4.299552 0.000000 40 H 4.743037 4.295694 4.955479 2.474547 0.000000 41 H 8.228332 8.801326 10.084832 7.368891 5.484673 42 H 11.092360 12.211494 13.888510 11.603276 9.530814 43 H 9.706749 11.113025 13.084214 11.548875 9.251650 44 H 5.989661 6.998807 8.949928 8.253364 6.082914 45 H 4.825125 5.436066 7.239891 6.608358 4.563922 46 H 5.823945 6.904103 8.479594 6.379382 4.038124 47 H 5.396574 7.008919 8.906661 7.545442 5.146896 48 H 6.716169 8.127228 9.938950 8.087154 5.699720 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950666 2.521017 0.000000 44 H 4.460397 5.966016 4.524095 0.000000 45 H 4.538981 7.172957 6.080362 1.773365 0.000000 46 H 3.519688 6.445823 6.091467 4.761760 4.401880 47 H 4.914036 6.919784 6.017011 4.919034 4.847850 48 H 3.562646 5.182935 4.587451 4.429235 4.751764 46 47 48 46 H 0.000000 47 H 1.776669 0.000000 48 H 1.773580 1.771994 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327643 0.0729496 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5850806455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5426296459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.014253 -0.002237 0.001233 Rot= 1.000000 0.000118 0.000069 -0.000394 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3666 3479. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2787 370. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714746 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000288 0.000001254 -0.000002883 2 9 0.000001031 0.000002987 0.000001189 3 9 -0.000003930 0.000002619 0.000001888 4 8 -0.000008102 -0.000000911 -0.000000629 5 7 -0.000005771 0.000000395 0.000003226 6 7 -0.000004000 0.000001569 -0.000003852 7 7 -0.000002419 -0.000003785 0.000000717 8 7 -0.000007356 -0.000000724 0.000003332 9 7 -0.000006939 0.000006370 0.000004753 10 6 0.000007638 -0.000000091 0.000000650 11 6 0.000000429 0.000001659 0.000003019 12 6 0.000006329 -0.000003448 0.000001501 13 6 0.000000693 -0.000004013 0.000001144 14 6 0.000007068 0.000005893 0.000005010 15 6 -0.000003834 -0.000000946 -0.000002339 16 6 0.000004954 -0.000000724 -0.000000639 17 6 0.000002683 -0.000001482 -0.000000080 18 6 0.000001893 -0.000002585 0.000003010 19 6 0.000014882 -0.000020262 -0.000011620 20 6 0.000001241 -0.000000935 -0.000002590 21 6 -0.000000042 -0.000002591 -0.000004957 22 6 0.000002313 0.000000359 -0.000005795 23 6 -0.000005996 0.000007189 0.000010210 24 6 -0.000002413 0.000000613 -0.000001298 25 6 -0.000007205 -0.000000251 0.000001861 26 6 -0.000001412 -0.000002134 -0.000005268 27 6 -0.000002007 -0.000000150 0.000002666 28 6 0.000004921 -0.000000910 -0.000001025 29 6 -0.000000392 0.000001422 -0.000000719 30 6 -0.000000818 0.000000500 0.000004172 31 6 -0.000000190 0.000001304 0.000000062 32 1 0.000003458 0.000000576 0.000002610 33 1 0.000001697 0.000000354 -0.000000179 34 1 -0.000000723 0.000005746 -0.000002425 35 1 0.000002103 0.000003279 -0.000001663 36 1 0.000001106 -0.000000757 0.000000389 37 1 -0.000000497 0.000000355 -0.000001774 38 1 0.000001781 -0.000002961 -0.000000154 39 1 0.000000276 -0.000001257 0.000000891 40 1 -0.000001292 0.000000530 -0.000000852 41 1 -0.000000959 0.000002087 0.000000969 42 1 0.000000824 0.000000844 0.000000013 43 1 -0.000000426 0.000001537 0.000001165 44 1 -0.000002134 0.000001657 -0.000002043 45 1 0.000001908 -0.000000386 -0.000000866 46 1 0.000000953 0.000001798 -0.000000174 47 1 -0.000001175 -0.000001224 -0.000000499 48 1 0.000000140 -0.000000369 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020262 RMS 0.000003773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022863 RMS 0.000002545 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 106 107 108 DE= -3.39D-04 DEPred=-3.39D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 8.4090D-02 3.8456D-01 Trust test= 9.98D-01 RLast= 1.28D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00009 0.00013 0.00205 0.00396 0.00449 Eigenvalues --- 0.00535 0.00660 0.00864 0.01068 0.01127 Eigenvalues --- 0.01519 0.01660 0.01804 0.01906 0.01948 Eigenvalues --- 0.01976 0.02011 0.02082 0.02106 0.02162 Eigenvalues --- 0.02164 0.02194 0.02196 0.02247 0.02275 Eigenvalues --- 0.02321 0.02393 0.02414 0.02471 0.02520 Eigenvalues --- 0.02646 0.02935 0.03288 0.04038 0.04284 Eigenvalues --- 0.04500 0.04911 0.05039 0.05318 0.05539 Eigenvalues --- 0.05698 0.05849 0.05994 0.06562 0.06766 Eigenvalues --- 0.07382 0.07897 0.08183 0.08826 0.10906 Eigenvalues --- 0.11835 0.11989 0.13227 0.13700 0.14060 Eigenvalues --- 0.14615 0.14808 0.14987 0.15743 0.15765 Eigenvalues --- 0.15926 0.15984 0.16002 0.16077 0.17002 Eigenvalues --- 0.17078 0.18233 0.18803 0.19205 0.19944 Eigenvalues --- 0.21181 0.21436 0.21626 0.22021 0.22278 Eigenvalues --- 0.22553 0.22904 0.23178 0.24029 0.24068 Eigenvalues --- 0.24622 0.24734 0.24988 0.26113 0.27147 Eigenvalues --- 0.27611 0.29238 0.29726 0.30098 0.30834 Eigenvalues --- 0.31726 0.32989 0.33793 0.34175 0.34344 Eigenvalues --- 0.34596 0.34634 0.35031 0.35049 0.35424 Eigenvalues --- 0.35500 0.35557 0.35579 0.35591 0.35695 Eigenvalues --- 0.35767 0.36252 0.36406 0.36611 0.37241 Eigenvalues --- 0.38209 0.38661 0.39759 0.40760 0.42457 Eigenvalues --- 0.42771 0.43148 0.43713 0.45072 0.45450 Eigenvalues --- 0.45633 0.46871 0.47328 0.47667 0.48457 Eigenvalues --- 0.48557 0.49734 0.50245 0.50809 0.51613 Eigenvalues --- 0.51953 0.53024 0.54645 0.55813 0.59429 Eigenvalues --- 0.62006 0.68163 1.27096 Eigenvalue 1 is 9.21D-05 Eigenvector: D18 D19 D17 D76 D13 1 -0.33852 -0.32507 -0.32315 0.24629 0.23612 D75 D66 D68 D74 D64 1 0.22626 -0.21271 -0.19991 0.19499 -0.19272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 108 107 106 RFO step: Lambda=-3.77639029D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01590 0.00001 0.98409 Iteration 1 RMS(Cart)= 0.00017209 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 3.27889 0.00000 0.00001 0.00000 0.00001 3.27890 R2 3.24820 0.00000 0.00001 0.00001 0.00002 3.24821 R3 2.56252 0.00000 0.00000 -0.00001 -0.00001 2.56250 R4 2.53652 0.00000 -0.00001 0.00000 -0.00001 2.53651 R5 2.64965 -0.00001 -0.00002 0.00001 -0.00001 2.64964 R6 1.83773 0.00000 -0.00001 -0.00001 -0.00002 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54330 R9 2.73142 0.00000 -0.00001 0.00002 0.00001 2.73143 R10 2.49397 0.00000 0.00001 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49327 0.00000 0.00000 0.00000 -0.00001 2.49326 R13 2.46043 0.00000 -0.00001 0.00000 -0.00001 2.46042 R14 2.60681 0.00000 0.00000 -0.00001 -0.00001 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04191 0.00000 0.00001 0.00001 0.00001 2.04193 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 -0.00001 -0.00001 2.93600 R19 2.06135 0.00000 0.00001 0.00001 0.00001 2.06136 R20 2.06085 0.00000 0.00000 -0.00001 -0.00001 2.06084 R21 2.95604 -0.00001 -0.00003 0.00001 -0.00002 2.95602 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90148 0.00000 0.00002 -0.00001 0.00001 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00001 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58124 0.00000 -0.00001 0.00000 -0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78696 0.00000 -0.00001 0.00000 -0.00001 2.78695 R32 2.71372 0.00001 0.00001 0.00000 0.00002 2.71373 R33 2.64507 0.00000 -0.00001 0.00000 -0.00001 2.64506 R34 2.64420 -0.00001 -0.00001 0.00000 -0.00002 2.64418 R35 2.61835 0.00000 0.00000 0.00001 0.00001 2.61836 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64416 0.00000 -0.00001 0.00000 -0.00001 2.64414 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63339 0.00000 -0.00001 0.00001 0.00000 2.63339 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61834 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00000 0.00000 0.00001 0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61560 0.00000 -0.00001 0.00000 -0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56241 0.00000 0.00000 -0.00001 -0.00001 1.56240 A2 1.86626 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-0.00001 0.00108 D121 3.13229 0.00000 -0.00003 -0.00001 -0.00004 3.13225 D122 0.00126 0.00000 -0.00002 0.00000 -0.00002 0.00124 D123 -0.00865 0.00000 -0.00002 -0.00001 -0.00003 -0.00868 D124 -3.13968 0.00000 -0.00001 0.00001 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000919 0.000006 NO RMS Displacement 0.000172 0.000004 NO Predicted change in Energy=-7.320487D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989234 7.925690 6.668392 2 9 0 -2.028255 10.802305 2.837096 3 9 0 2.391145 9.503536 -0.018356 4 8 0 1.075328 8.397906 4.446950 5 7 0 1.119807 11.156155 5.091855 6 7 0 2.129351 10.893477 5.951813 7 7 0 2.733863 12.507259 4.485889 8 7 0 -0.506228 7.357841 6.483809 9 7 0 3.781022 4.284339 11.992023 10 6 0 3.068665 11.728200 5.548487 11 6 0 1.501803 12.113179 4.226108 12 6 0 -0.106990 10.393161 5.136767 13 6 0 -0.065908 9.168187 4.181974 14 6 0 -1.361331 8.310547 4.364269 15 6 0 -1.360200 7.092978 3.428855 16 6 0 -1.492460 7.854056 5.793654 17 6 0 -2.205934 7.240098 8.036221 18 6 0 -0.887097 7.011743 7.763675 19 6 0 2.993970 4.749228 11.278801 20 6 0 0.112640 6.436731 8.682855 21 6 0 -0.104835 6.412601 10.065352 22 6 0 0.834293 5.857749 10.919750 23 6 0 2.016958 5.323359 10.396730 24 6 0 2.249927 5.351673 9.017913 25 6 0 1.301838 5.905335 8.171678 26 6 0 0.050652 9.656713 2.740762 27 6 0 1.176474 9.341477 1.982425 28 6 0 1.295318 9.822057 0.688316 29 6 0 0.326983 10.619189 0.100271 30 6 0 -0.801761 10.940554 0.845788 31 6 0 -0.918507 10.458268 2.137892 32 1 0 4.028330 11.781690 6.042202 33 1 0 0.857996 12.485021 3.441922 34 1 0 0.938910 7.978535 5.313685 35 1 0 -2.220481 8.942199 4.126617 36 1 0 -2.753830 7.027311 8.941886 37 1 0 -1.006062 6.846740 10.484582 38 1 0 0.661451 5.844294 11.989758 39 1 0 3.168375 4.939397 8.615971 40 1 0 1.476641 5.924684 7.102461 41 1 0 1.956723 8.728806 2.413437 42 1 0 0.456153 10.978320 -0.913436 43 1 0 -1.591105 11.560448 0.437636 44 1 0 -0.944012 11.045966 4.885493 45 1 0 -0.221735 10.056397 6.167650 46 1 0 -0.473622 6.482254 3.610669 47 1 0 -2.250241 6.481938 3.596791 48 1 0 -1.354152 7.413412 2.384624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886433 0.000000 3 F 8.726435 5.419548 0.000000 4 O 4.656013 4.243229 4.784637 0.000000 5 N 5.459450 3.888373 5.519212 2.832987 0.000000 6 N 5.959963 5.195715 6.135421 3.098943 1.351927 7 N 7.649047 5.320070 5.424760 4.431595 2.190400 8 N 2.553790 5.242081 7.434846 2.780620 4.359899 9 N 9.350767 12.650860 13.168940 9.009458 10.095357 10 C 7.239573 5.847009 6.033068 4.034555 2.081777 11 C 6.608270 4.013608 5.061288 3.746185 1.345858 12 C 4.091652 3.024425 5.797190 2.419662 1.445410 13 C 4.033845 2.886147 4.877739 1.402129 2.487131 14 C 2.847308 2.997650 5.891664 2.439627 3.844856 15 C 3.720451 3.815179 5.636191 2.944682 5.042362 16 C 1.735117 4.209571 7.182105 2.950071 4.268527 17 C 1.718881 6.304902 9.546334 4.999006 5.921600 18 C 2.540458 6.319951 8.804312 4.095512 5.323761 19 C 8.194176 11.537975 12.271619 7.979237 9.101621 20 C 3.987065 7.603589 9.503050 4.766116 6.015200 21 C 4.706223 8.672758 10.838125 6.074591 6.981169 22 C 6.080279 9.898087 11.634334 6.957560 7.881560 23 C 6.762736 10.175002 11.228888 6.763090 7.935244 24 C 6.292426 9.285189 9.945455 5.617198 7.098106 25 C 4.975440 7.970420 9.011676 4.487518 6.090120 26 C 5.259621 2.375608 3.621341 2.354917 2.986479 27 C 6.427742 3.624192 2.346234 2.640917 3.600670 28 C 7.597032 4.077288 1.342266 4.025411 4.604539 29 C 7.835333 3.615368 2.349366 4.938395 5.082599 30 C 6.912102 2.342799 3.606440 4.791335 4.665618 31 C 5.588138 1.356019 4.063830 3.681334 3.656183 32 H 8.031628 6.922002 6.678378 4.766030 3.123132 33 H 6.782241 3.395260 4.818021 4.214478 2.134645 34 H 4.155519 4.786569 5.732825 0.972477 3.190486 35 H 2.843394 2.271522 6.225994 3.355775 4.121991 36 H 2.455865 7.214256 10.624895 6.061800 6.846543 37 H 4.434007 8.670376 11.353911 6.572009 7.223011 38 H 6.780608 10.751168 12.671887 7.974094 8.718201 39 H 7.115276 9.735196 9.797299 5.807139 7.433983 40 H 4.912890 7.366738 8.021879 3.650975 5.615884 41 H 6.573593 4.512088 2.588928 2.240877 3.710307 42 H 8.869800 4.502194 2.592364 5.981275 6.044467 43 H 7.347690 2.554073 4.505234 5.760742 5.401320 44 H 4.134947 2.330425 6.127814 3.358910 2.077036 45 H 3.528414 3.861668 6.737913 2.719149 2.041210 46 H 4.214437 4.655979 5.523120 2.601603 5.155413 47 H 3.473509 4.392265 6.613759 3.931045 5.953213 48 H 4.613739 3.484787 4.916318 3.335385 5.240009 6 7 8 9 10 6 N 0.000000 7 N 2.262446 0.000000 8 N 4.441848 6.403622 0.000000 9 N 9.104551 11.182799 7.626752 0.000000 10 C 1.319752 1.359464 5.723174 9.871052 0.000000 11 C 2.204438 1.319377 5.634061 11.260329 2.086134 12 C 2.432249 3.600486 3.344709 9.971402 3.469385 13 C 3.305770 4.368121 2.961364 9.982370 4.271601 14 C 4.623493 5.864964 2.476146 10.041751 5.719056 15 C 5.743350 6.869724 3.183106 10.375377 6.752257 16 C 4.730815 6.420619 1.301997 8.886634 5.989404 17 C 6.040416 8.046703 2.304961 7.760703 7.358891 18 C 5.239242 7.352273 1.379457 6.863599 6.542177 19 C 8.177785 10.314958 6.484458 1.159421 9.030401 20 C 5.602526 7.831771 2.463178 5.388915 6.823635 21 C 6.480049 8.736902 3.725861 4.831298 7.663469 22 C 7.191393 9.445577 4.870816 3.508361 8.264689 23 C 7.127141 9.330617 5.080998 2.595466 8.101453 24 C 6.334595 8.483858 4.247680 3.511236 7.305296 25 C 5.522150 7.695527 2.868410 4.834151 6.626354 26 C 4.020127 4.286106 4.427790 11.329778 4.613327 27 C 4.367232 4.326079 5.198919 11.513052 4.689737 28 C 5.435803 4.868396 6.550242 12.830387 5.513566 29 C 6.128973 5.347104 7.216661 13.909510 6.199177 30 C 5.887709 5.310887 6.686587 13.767557 6.141332 31 C 4.901514 4.801173 5.354401 12.542203 5.398373 32 H 2.098384 2.150397 6.350407 9.574539 1.080542 33 H 3.232477 2.146913 6.115730 12.202438 3.146022 34 H 3.212669 4.941299 1.960325 8.144008 4.318677 35 H 5.104886 6.114266 3.317410 10.935186 6.144801 36 H 6.908923 8.944300 3.347104 7.715667 8.216748 37 H 6.837608 9.056093 4.064141 5.635108 8.049664 38 H 8.006607 10.246856 5.828359 3.487863 9.050138 39 H 6.605178 8.632434 4.888527 3.493159 7.450318 40 H 5.141879 7.194258 2.523577 5.648780 6.215318 41 H 4.151591 4.379008 4.951121 10.715907 4.478987 42 H 7.066713 6.056263 8.291759 14.913584 7.010278 43 H 6.685267 5.999179 7.442787 14.673288 6.918266 44 H 3.256662 3.977665 4.043332 10.887989 4.123904 45 H 2.504973 4.191730 2.731867 9.124803 3.742328 46 H 5.631635 6.881471 3.003773 9.652975 6.619886 47 H 6.647453 7.869960 3.484776 10.568136 7.721603 48 H 6.080335 6.861082 4.186332 11.334162 6.941811 11 12 13 14 15 11 C 0.000000 12 C 2.525070 0.000000 13 C 3.336562 1.553667 0.000000 14 C 4.762000 2.550962 1.564257 0.000000 15 C 5.833446 3.921570 2.559077 1.535407 0.000000 16 C 5.437182 2.966156 2.521806 1.506227 2.487771 17 C 7.211879 4.770136 4.811700 3.916943 4.686654 18 C 6.651757 4.352378 4.260655 3.669843 4.361317 19 C 10.305088 8.899130 8.902529 8.914168 9.277587 20 C 7.349451 5.317547 5.267890 4.932947 5.495856 21 C 8.317130 6.335282 6.496838 6.138674 6.788368 22 C 9.185904 7.409377 7.560886 7.335620 7.902854 23 C 9.189321 7.607973 7.598963 7.531714 7.942797 24 C 8.321001 6.784906 6.581427 6.591853 6.877698 25 C 7.358318 5.597862 5.332417 5.232005 5.566984 26 C 3.216569 2.511583 1.526215 2.538037 3.006112 27 C 3.580821 3.564154 2.532105 3.629939 3.685462 28 C 4.219934 4.699080 3.806064 4.780699 4.691504 29 C 4.542547 5.060209 4.349720 5.134386 5.134221 30 C 4.255351 4.381192 3.848753 4.428292 4.667755 31 C 3.599622 3.107419 2.563104 3.124989 3.631371 32 H 3.129125 4.455187 5.201311 6.626669 7.605910 33 H 1.080602 2.859996 3.521742 4.816885 5.830497 34 H 4.312187 2.637352 1.925020 2.510525 3.102049 35 H 4.890849 2.755456 2.167099 1.092521 2.155592 36 H 8.137261 5.728318 5.870693 4.953818 5.686828 37 H 8.555307 6.479549 6.782026 6.302950 7.068899 38 H 10.013959 8.261124 8.516972 8.265720 8.884556 39 H 8.573885 7.250959 6.928462 7.068229 7.214712 40 H 6.824332 5.132166 4.629149 4.609135 4.786226 41 H 3.866098 3.800727 2.722465 3.871715 3.835230 42 H 5.366209 6.104466 5.432525 6.186633 6.103320 43 H 4.921800 5.064286 4.697787 5.102265 5.381357 44 H 2.748772 1.090825 2.189078 2.815733 4.233335 45 H 3.312178 1.090548 2.180851 2.756602 4.192726 46 H 5.999032 4.214094 2.776122 2.167624 1.091815 47 H 6.795936 4.718338 3.511365 2.173245 1.092586 48 H 5.799599 4.243655 2.822990 2.173452 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432097 0.000000 18 C 2.226418 1.365927 0.000000 19 C 7.736592 6.614965 5.704189 0.000000 20 C 3.596198 2.537581 1.474790 4.229500 0.000000 21 C 4.717065 3.035908 2.503722 3.720465 1.399705 22 C 5.972929 4.412325 3.775672 2.453964 2.420682 23 C 6.317337 5.203720 4.268156 1.436046 2.793455 24 C 5.537438 4.938073 3.764288 2.455230 2.420250 25 C 4.154589 3.755583 2.486371 3.722111 1.399241 26 C 3.866641 6.242923 5.753684 10.278358 6.758742 27 C 4.884782 7.246028 6.565732 10.526855 7.380045 28 C 6.140782 8.539144 7.919691 11.864965 8.761953 29 C 6.585662 8.989618 8.556601 12.904604 9.549851 30 C 5.872385 8.207765 7.956129 12.711721 9.085162 31 C 4.525034 6.841372 6.597647 11.465463 7.750649 32 H 6.779912 7.966694 7.062385 8.828783 7.132619 33 H 5.700976 7.616067 7.188857 11.217021 8.037708 34 H 2.481416 4.224634 3.204908 7.087616 3.796207 35 H 2.119689 4.264078 4.328136 9.794143 5.699134 36 H 3.490834 1.079674 2.207513 6.609693 2.938117 37 H 4.822456 2.754795 2.728501 4.585913 2.160051 38 H 6.860771 5.079431 4.649808 2.673065 3.404083 39 H 6.179327 5.874736 4.633344 2.675303 3.403527 40 H 3.775051 4.020395 2.684429 4.596281 2.149497 41 H 4.907944 7.152598 6.297671 9.772800 6.925305 42 H 7.651351 10.057702 9.634848 13.924538 10.622280 43 H 6.514139 8.762530 8.652005 13.599504 9.855905 44 H 3.363606 5.099428 4.956019 9.799541 6.064777 45 H 2.570005 3.919202 3.501417 8.039321 4.420413 46 H 2.772236 4.812561 4.206992 8.592313 5.106158 47 H 2.698730 4.503922 4.416082 9.461359 5.608324 48 H 3.440171 5.718051 5.414209 10.252338 6.540115 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407959 1.399221 0.000000 24 C 2.787041 2.424276 1.398646 0.000000 25 C 2.412892 2.787967 2.408516 1.386192 0.000000 26 C 8.012368 9.052186 9.014331 7.922929 6.718121 27 C 8.692167 9.598398 9.362276 8.158979 7.080229 28 C 10.075396 10.982283 10.724381 9.501463 8.446388 29 C 10.825188 11.831729 11.701235 10.534172 9.397786 30 C 10.295067 11.401592 11.433221 10.360116 9.134945 31 C 8.937231 10.067677 10.158378 9.135151 7.878179 32 H 7.880095 8.311764 8.044723 7.304977 6.819089 33 H 9.037209 9.991958 10.049973 9.160448 8.115409 34 H 5.110762 5.994718 5.835194 4.726571 3.549366 35 H 6.792893 8.061770 8.388457 7.536657 6.163748 36 H 2.942315 4.260804 5.270715 5.277416 4.277907 37 H 1.084639 2.134100 3.386305 3.871409 3.400319 38 H 2.147907 1.083961 2.155577 3.405553 3.871893 39 H 3.871038 3.405687 2.155061 1.084009 2.148114 40 H 3.393796 3.871535 3.392011 2.143658 1.083585 41 H 8.256308 9.047662 8.679497 7.423618 6.446566 42 H 11.903540 12.899129 12.741058 11.554587 10.439811 43 H 11.018269 12.176948 12.292395 11.266037 10.008239 44 H 7.000230 8.154277 8.478756 7.726779 6.501457 45 H 5.336946 6.428554 6.730418 6.030551 4.854763 46 H 6.465585 7.451398 7.320974 6.159077 4.928276 47 H 6.815413 7.970552 8.111132 7.135655 5.820595 48 H 7.845763 8.947500 8.940165 7.825642 6.543590 26 27 28 29 30 26 C 0.000000 27 C 1.393530 0.000000 28 C 2.406049 1.385568 0.000000 29 C 2.823989 2.428309 1.385240 0.000000 30 C 2.442495 2.786109 2.381926 1.390372 0.000000 31 C 1.394709 2.379147 2.721591 2.393542 1.384111 32 H 5.589003 5.528970 6.322469 7.096332 7.144228 33 H 3.023700 3.480435 3.855512 3.863928 3.446749 34 H 3.197689 3.607124 4.991958 5.875985 5.636098 35 H 2.754844 4.036866 4.995689 5.051072 4.095123 36 H 7.296081 8.320862 9.608726 10.028317 9.201676 37 H 8.305380 9.125451 10.493603 11.128446 10.474130 38 H 10.022551 10.613306 11.997791 12.816840 12.341026 39 H 8.154222 8.206699 9.497180 10.623121 10.590165 40 H 5.914888 6.162739 7.507573 8.508276 8.336428 41 H 2.145055 1.081631 2.146787 3.402990 3.867633 42 H 3.906948 3.403546 2.146334 1.083172 2.163017 43 H 3.409394 3.869070 3.378799 2.163064 1.083477 44 H 2.742125 3.978637 4.912113 4.969499 4.043583 45 H 3.460852 4.470146 5.690295 6.118081 5.425898 46 H 3.332984 3.680917 4.777403 5.484350 5.256299 47 H 4.013239 4.746106 5.673324 5.998715 5.435565 48 H 2.670712 3.206754 3.962162 4.280361 3.887658 31 32 33 34 35 31 C 0.000000 32 H 6.439432 0.000000 33 H 2.994026 4.160186 0.000000 34 H 4.436749 4.953709 4.880416 0.000000 35 H 2.819331 7.125995 4.743144 3.509919 0.000000 36 H 7.837997 8.775532 8.548771 5.263553 5.209421 37 H 9.094946 8.332681 9.212165 5.639331 6.803637 38 H 10.992920 9.053285 10.826052 7.014408 8.929251 39 H 9.440659 7.360760 9.436370 5.011184 8.075673 40 H 7.137021 6.476093 7.537924 2.776180 5.624034 41 H 3.366588 5.174901 4.046497 3.163904 4.519907 42 H 3.386849 7.860455 4.626096 6.928838 6.059067 43 H 2.134962 7.939657 3.984805 6.557968 4.567267 44 H 2.809867 5.157853 2.720664 3.624621 2.575092 45 H 4.109250 4.588619 3.807049 2.528609 3.066306 46 H 4.263294 7.366407 6.151008 2.671024 3.060890 47 H 4.439944 8.572506 6.761814 3.918956 2.516841 48 H 3.085743 7.837783 5.633178 3.762566 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338207 0.000000 38 H 4.727916 2.459888 0.000000 39 H 6.287934 4.955359 4.299528 0.000000 40 H 4.743011 4.295666 4.955469 2.474564 0.000000 41 H 8.228307 8.801344 10.084844 7.368796 5.484572 42 H 11.092422 12.211586 13.888585 11.603204 9.530752 43 H 9.706880 11.113166 13.084340 11.548859 9.251638 44 H 5.989937 6.999082 8.950167 8.253386 6.082930 45 H 4.825272 5.436265 7.240081 6.608389 4.563925 46 H 5.823943 6.904132 8.479654 6.379468 4.038196 47 H 5.396395 7.008762 8.906539 7.545396 5.146835 48 H 6.716089 8.127214 9.938983 8.087255 5.699797 41 42 43 44 45 41 H 0.000000 42 H 4.287203 0.000000 43 H 4.950664 2.521018 0.000000 44 H 4.460332 5.965954 4.524031 0.000000 45 H 4.538975 7.172952 6.080329 1.773374 0.000000 46 H 3.519508 6.445666 6.091384 4.761713 4.401829 47 H 4.913989 6.919838 6.017141 4.919079 4.847774 48 H 3.562722 5.182950 4.587463 4.429222 4.751739 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773576 1.771995 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327657 0.0729499 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5841950662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5417440616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000010 -0.000026 0.000038 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 2417 616. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3673 3513. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002780 0.000001127 0.000003582 2 9 -0.000003911 0.000001505 0.000002584 3 9 -0.000003109 0.000000994 0.000000776 4 8 -0.000001794 0.000004676 -0.000005293 5 7 -0.000004063 -0.000012178 0.000003141 6 7 0.000002759 0.000001688 -0.000004032 7 7 0.000002515 -0.000002508 0.000004993 8 7 0.000003546 0.000003356 -0.000005929 9 7 -0.000001412 0.000000363 -0.000002892 10 6 0.000003535 0.000004206 0.000000419 11 6 -0.000001919 0.000002209 0.000000372 12 6 0.000000233 0.000010814 -0.000002058 13 6 0.000002243 -0.000005526 0.000004175 14 6 0.000005211 0.000002926 -0.000001535 15 6 -0.000002555 -0.000002444 -0.000000053 16 6 -0.000004404 -0.000003650 -0.000000081 17 6 -0.000002877 -0.000002616 0.000000982 18 6 -0.000001766 0.000002076 0.000000003 19 6 0.000001786 -0.000005140 0.000000235 20 6 -0.000000697 -0.000000389 0.000000673 21 6 0.000002179 -0.000001595 0.000000487 22 6 -0.000004398 -0.000000151 -0.000003277 23 6 0.000002161 -0.000002698 0.000001342 24 6 -0.000002721 0.000000368 -0.000001639 25 6 0.000001475 -0.000001209 -0.000001129 26 6 0.000002995 0.000000585 -0.000001918 27 6 -0.000003930 0.000001089 0.000002258 28 6 -0.000000067 0.000002462 -0.000002960 29 6 0.000002750 0.000000139 0.000001636 30 6 0.000000628 0.000001084 -0.000001328 31 6 0.000004653 -0.000001212 0.000001134 32 1 -0.000001140 -0.000001483 -0.000000381 33 1 0.000001130 -0.000000449 -0.000000102 34 1 0.000000120 -0.000001756 0.000003914 35 1 0.000000113 0.000001550 0.000001335 36 1 -0.000000736 -0.000000133 -0.000000469 37 1 -0.000001051 -0.000000162 0.000000107 38 1 0.000000344 -0.000000931 -0.000000777 39 1 0.000000468 -0.000001598 -0.000001216 40 1 -0.000000047 -0.000000817 -0.000001665 41 1 0.000000191 0.000000538 0.000000309 42 1 0.000000311 0.000001343 0.000000836 43 1 -0.000001261 0.000001726 0.000000959 44 1 0.000000761 -0.000001112 0.000000897 45 1 0.000000207 -0.000000645 0.000002002 46 1 -0.000000689 0.000001617 -0.000000236 47 1 -0.000000321 0.000000594 -0.000000340 48 1 -0.000000227 0.000001367 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012178 RMS 0.000002614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005504 RMS 0.000001292 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 106 107 108 109 DE= -5.61D-09 DEPred=-7.32D-09 R= 7.67D-01 Trust test= 7.67D-01 RLast= 1.03D-03 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00009 0.00156 0.00248 0.00387 0.00547 Eigenvalues --- 0.00615 0.00759 0.00836 0.00979 0.01098 Eigenvalues --- 0.01498 0.01615 0.01772 0.01831 0.01909 Eigenvalues --- 0.01964 0.01986 0.02060 0.02088 0.02156 Eigenvalues --- 0.02162 0.02179 0.02194 0.02246 0.02255 Eigenvalues --- 0.02339 0.02389 0.02402 0.02437 0.02509 Eigenvalues --- 0.02570 0.02687 0.03051 0.03461 0.04041 Eigenvalues --- 0.04645 0.04909 0.05320 0.05376 0.05523 Eigenvalues --- 0.05597 0.05856 0.06017 0.06365 0.06621 Eigenvalues --- 0.07448 0.07547 0.08253 0.08964 0.10991 Eigenvalues --- 0.11921 0.12227 0.13194 0.13764 0.14386 Eigenvalues --- 0.14595 0.14878 0.15373 0.15756 0.15790 Eigenvalues --- 0.15907 0.15982 0.16008 0.16249 0.16861 Eigenvalues --- 0.17485 0.18261 0.18692 0.19261 0.19805 Eigenvalues --- 0.20696 0.21338 0.21623 0.22034 0.22229 Eigenvalues --- 0.22498 0.22888 0.23162 0.24059 0.24215 Eigenvalues --- 0.24631 0.24943 0.25022 0.26189 0.27079 Eigenvalues --- 0.27677 0.28263 0.29549 0.30155 0.30708 Eigenvalues --- 0.31721 0.32599 0.33705 0.34216 0.34317 Eigenvalues --- 0.34440 0.34595 0.35014 0.35038 0.35394 Eigenvalues --- 0.35459 0.35535 0.35568 0.35569 0.35714 Eigenvalues --- 0.35774 0.36189 0.36342 0.36371 0.37003 Eigenvalues --- 0.38190 0.38685 0.39334 0.39923 0.42084 Eigenvalues --- 0.42693 0.43032 0.43766 0.45061 0.45539 Eigenvalues --- 0.45879 0.46980 0.47302 0.47458 0.48375 Eigenvalues --- 0.48679 0.48718 0.49816 0.50936 0.51253 Eigenvalues --- 0.52213 0.53352 0.54429 0.55608 0.59139 Eigenvalues --- 0.62177 0.66627 1.27190 Eigenvalue 1 is 9.03D-05 Eigenvector: D18 D19 D73 D17 D15 1 0.26929 0.26325 -0.26281 0.25900 0.23009 D75 D16 D14 D74 D76 1 -0.22725 0.22406 0.21981 -0.21393 -0.17837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 109 108 107 106 RFO step: Lambda=-8.67124542D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05214 0.01625 0.00000 0.93160 Iteration 1 RMS(Cart)= 0.00008333 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 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 -0.00001 0.00000 -0.00001 3.24821 R3 2.56250 0.00000 0.00001 0.00000 0.00001 2.56252 R4 2.53651 0.00000 0.00000 0.00000 -0.00001 2.53651 R5 2.64964 0.00000 -0.00001 0.00000 -0.00001 2.64963 R6 1.83772 0.00000 0.00001 0.00000 0.00001 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54330 0.00000 0.00000 0.00000 0.00001 2.54331 R9 2.73143 0.00000 -0.00001 0.00000 -0.00002 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00001 0.00000 0.00001 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04193 0.00000 0.00000 0.00000 -0.00001 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93600 0.00000 0.00001 0.00000 0.00001 2.93602 R19 2.06136 0.00000 0.00000 0.00000 -0.00001 2.06136 R20 2.06084 0.00000 0.00001 0.00000 0.00001 2.06084 R21 2.95602 0.00000 -0.00001 0.00000 -0.00001 2.95601 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90150 0.00000 0.00001 0.00000 0.00000 2.90150 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61836 0.00000 0.00000 0.00000 -0.00001 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64414 0.00000 0.00000 0.00000 0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63339 0.00000 -0.00001 0.00000 -0.00001 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61834 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 -0.00001 0.00000 -0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00001 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00001 0.00000 1.86624 A3 1.91282 0.00000 -0.00001 0.00000 -0.00001 1.91282 A4 2.10769 0.00001 0.00003 0.00000 0.00004 2.10773 A5 2.26043 0.00000 -0.00002 -0.00001 -0.00002 2.26041 A6 1.78667 0.00000 0.00001 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95874 0.00000 -0.00001 0.00000 -0.00001 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 -0.00001 0.00000 -0.00001 2.12208 A11 2.15016 0.00000 0.00001 0.00000 0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95483 0.00000 -0.00001 0.00000 -0.00001 1.95481 A16 1.90520 0.00000 0.00001 0.00000 0.00000 1.90521 A17 1.85635 0.00000 0.00001 0.00000 0.00001 1.85636 A18 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A19 1.91796 0.00000 -0.00001 0.00001 0.00000 1.91796 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00001 0.00000 0.00000 1.91615 A22 1.92925 0.00000 0.00002 0.00000 0.00002 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00001 1.91641 A25 1.90706 0.00000 -0.00001 0.00000 -0.00002 1.90704 A26 1.92708 0.00000 -0.00002 0.00000 -0.00001 1.92707 A27 1.94246 0.00000 0.00001 0.00000 0.00001 1.94248 A28 1.92714 0.00000 0.00001 0.00000 0.00001 1.92715 A29 1.88483 0.00000 -0.00001 0.00000 0.00000 1.88483 A30 1.91546 0.00000 -0.00001 0.00000 -0.00001 1.91545 A31 1.90343 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88935 0.00000 -0.00001 0.00000 -0.00001 1.88934 A33 1.92061 0.00000 -0.00001 0.00000 -0.00001 1.92060 A34 1.92757 0.00000 0.00001 0.00000 0.00001 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89179 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14243 0.00000 0.00001 0.00000 0.00001 2.14244 A41 2.15627 0.00000 -0.00001 0.00000 -0.00002 2.15625 A42 1.92612 0.00000 -0.00001 0.00000 -0.00001 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24515 0.00000 0.00001 0.00000 0.00001 2.24516 A45 1.99299 0.00000 0.00001 0.00000 0.00001 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11414 0.00000 -0.00001 0.00000 -0.00001 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09898 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00001 0.00000 0.00001 2.07730 A54 2.08901 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09225 0.00000 0.00001 0.00000 0.00001 2.09227 A58 2.09474 0.00000 -0.00001 0.00000 -0.00001 2.09473 A59 2.09619 0.00000 -0.00001 0.00000 -0.00001 2.09618 A60 2.08976 0.00000 0.00001 0.00000 0.00001 2.08977 A61 2.09320 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10592 0.00000 -0.00001 0.00000 -0.00001 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00001 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 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-3.14059 D50 2.03895 0.00000 0.00001 -0.00001 0.00000 2.03895 D51 -1.06714 0.00000 -0.00001 -0.00001 -0.00002 -1.06716 D52 -2.13477 0.00000 0.00000 -0.00001 -0.00001 -2.13478 D53 1.04233 0.00000 -0.00002 0.00000 -0.00003 1.04230 D54 1.00282 0.00000 -0.00003 0.00000 -0.00003 1.00279 D55 3.10065 0.00000 -0.00003 0.00000 -0.00003 3.10062 D56 -1.08977 0.00000 -0.00002 0.00000 -0.00002 -1.08979 D57 -1.13573 0.00000 -0.00005 0.00000 -0.00005 -1.13577 D58 0.96210 0.00000 -0.00005 0.00000 -0.00004 0.96206 D59 3.05486 0.00000 -0.00004 0.00000 -0.00003 3.05483 D60 3.08047 0.00000 -0.00003 0.00000 -0.00003 3.08044 D61 -1.10489 0.00000 -0.00003 0.00000 -0.00003 -1.10491 D62 0.98788 0.00000 -0.00002 0.00000 -0.00002 0.98786 D63 2.36419 0.00000 0.00011 -0.00001 0.00009 2.36428 D64 -0.79077 0.00000 0.00010 0.00001 0.00011 -0.79066 D65 -1.77138 0.00000 0.00012 -0.00002 0.00011 -1.77128 D66 1.35684 0.00000 0.00012 0.00000 0.00012 1.35696 D67 0.30430 0.00000 0.00011 -0.00002 0.00010 0.30439 D68 -2.85066 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-0.00002 3.13877 D87 -3.11429 0.00000 0.00001 0.00000 0.00001 -3.11428 D88 0.01723 0.00000 -0.00001 0.00000 -0.00001 0.01722 D89 3.13987 0.00000 -0.00003 0.00001 -0.00002 3.13985 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00831 0.00000 -0.00001 0.00001 0.00000 0.00831 D92 -3.12975 0.00000 0.00002 0.00000 0.00002 -3.12973 D93 3.13977 0.00000 0.00003 -0.00001 0.00002 3.13978 D94 0.00053 0.00000 0.00002 -0.00001 0.00002 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00537 D96 3.13859 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00001 0.00000 0.00001 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00001 0.00000 0.00001 0.00286 D101 -3.10714 0.00000 -0.00002 0.00001 -0.00001 -3.10716 D102 0.02517 0.00000 -0.00002 0.00000 -0.00001 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10528 0.00000 0.00001 -0.00001 0.00001 3.10528 D107 -3.13266 0.00000 -0.00002 0.00000 -0.00001 -3.13267 D108 -0.00184 0.00000 -0.00001 0.00000 -0.00001 -0.00185 D109 3.14046 0.00000 0.00002 0.00000 0.00002 3.14048 D110 0.00072 0.00000 0.00001 0.00000 0.00001 0.00073 D111 0.00822 0.00000 0.00002 0.00000 0.00002 0.00824 D112 -3.13152 0.00000 0.00001 0.00000 0.00001 -3.13151 D113 -3.14108 0.00000 -0.00003 0.00000 -0.00003 -3.14111 D114 -0.00086 0.00000 -0.00002 0.00000 -0.00002 -0.00087 D115 -0.00134 0.00000 -0.00002 0.00000 -0.00002 -0.00136 D116 3.13888 0.00000 -0.00001 0.00000 -0.00001 3.13887 D117 0.00037 0.00000 0.00001 0.00000 0.00001 0.00039 D118 3.14129 0.00000 0.00002 0.00000 0.00002 3.14130 D119 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00001 0.00000 0.00001 0.00109 D121 3.13225 0.00000 0.00001 0.00000 0.00001 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00868 0.00000 0.00001 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 -0.00001 0.00000 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-1.756890D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989268 7.925551 6.668344 2 9 0 -2.028230 10.802302 2.837147 3 9 0 2.391114 9.503516 -0.018381 4 8 0 1.075350 8.397852 4.446934 5 7 0 1.119877 11.156101 5.091825 6 7 0 2.129507 10.893401 5.951672 7 7 0 2.733780 12.507416 4.485914 8 7 0 -0.506218 7.357872 6.483807 9 7 0 3.781011 4.284431 11.992076 10 6 0 3.068724 11.728252 5.548384 11 6 0 1.501731 12.113274 4.226175 12 6 0 -0.106921 10.393126 5.136789 13 6 0 -0.065875 9.168149 4.181988 14 6 0 -1.361319 8.310548 4.364268 15 6 0 -1.360241 7.092988 3.428838 16 6 0 -1.492472 7.854026 5.793639 17 6 0 -2.205970 7.239960 8.036171 18 6 0 -0.887107 7.011717 7.763654 19 6 0 2.993945 4.749264 11.278835 20 6 0 0.112632 6.436731 8.682847 21 6 0 -0.104831 6.412674 10.065346 22 6 0 0.834282 5.857826 10.919759 23 6 0 2.016928 5.323371 10.396755 24 6 0 2.249885 5.351623 9.017934 25 6 0 1.301811 5.905278 8.171679 26 6 0 0.050679 9.656700 2.740782 27 6 0 1.176483 9.341464 1.982424 28 6 0 1.295313 9.822057 0.688316 29 6 0 0.326987 10.619213 0.100298 30 6 0 -0.801748 10.940574 0.845831 31 6 0 -0.918480 10.458269 2.137931 32 1 0 4.028422 11.781740 6.042026 33 1 0 0.857846 12.485150 3.442070 34 1 0 0.938960 7.978505 5.313690 35 1 0 -2.220448 8.942236 4.126638 36 1 0 -2.753883 7.027104 8.941809 37 1 0 -1.006040 6.846873 10.484561 38 1 0 0.661454 5.844441 11.989770 39 1 0 3.168320 4.939302 8.616003 40 1 0 1.476606 5.924571 7.102458 41 1 0 1.956735 8.728782 2.413417 42 1 0 0.456153 10.978359 -0.913403 43 1 0 -1.591101 11.560474 0.437701 44 1 0 -0.943944 11.045935 4.885538 45 1 0 -0.221642 10.056360 6.167676 46 1 0 -0.473664 6.482255 3.610623 47 1 0 -2.250284 6.481958 3.596788 48 1 0 -1.354211 7.413438 2.384612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886446 0.000000 3 F 8.726441 5.419547 0.000000 4 O 4.656055 4.243230 4.784639 0.000000 5 N 5.459573 3.888358 5.519174 2.832985 0.000000 6 N 5.960168 5.195704 6.135287 3.098910 1.351925 7 N 7.649168 5.320018 5.424897 4.431752 2.190403 8 N 2.553792 5.242017 7.434834 2.780605 4.359855 9 N 9.350752 12.650796 13.168969 9.009439 10.095293 10 C 7.239760 5.846977 6.033033 4.034638 2.081780 11 C 6.608349 4.013561 5.061432 3.746318 1.345861 12 C 4.091762 3.024435 5.797186 2.419666 1.445402 13 C 4.033887 2.886155 4.877742 1.402122 2.487119 14 C 2.847316 2.997617 5.891650 2.439633 3.844846 15 C 3.720389 3.815144 5.636189 2.944705 5.042360 16 C 1.735115 4.209538 7.182105 2.950096 4.268561 17 C 1.718878 6.304896 9.546344 4.999040 5.921705 18 C 2.540448 6.319903 8.804310 4.095514 5.323775 19 C 8.194161 11.537920 12.271651 7.979227 9.101582 20 C 3.987053 7.603533 9.503053 4.766107 6.015184 21 C 4.706208 8.672667 10.838108 6.074562 6.981112 22 C 6.080259 9.898001 11.634332 6.957536 7.881504 23 C 6.762720 10.174952 11.228921 6.763088 7.935220 24 C 6.292409 9.285165 9.945508 5.617212 7.098113 25 C 4.975427 7.970398 9.011714 4.487531 6.090135 26 C 5.259649 2.375617 3.621336 2.354911 2.986434 27 C 6.427763 3.624195 2.346233 2.640917 3.600622 28 C 7.597046 4.077290 1.342263 4.025413 4.604491 29 C 7.835343 3.615372 2.349358 4.938394 5.082545 30 C 6.912110 2.342801 3.606434 4.791333 4.665571 31 C 5.588154 1.356026 4.063822 3.681328 3.656140 32 H 8.031840 6.921964 6.678295 4.766094 3.123130 33 H 6.782262 3.395194 4.818275 4.214626 2.134649 34 H 4.155583 4.786577 5.732834 0.972481 3.190466 35 H 2.843414 2.271470 6.225971 3.355775 4.121960 36 H 2.455862 7.214263 10.624905 6.061837 6.846679 37 H 4.433988 8.670249 11.353862 6.571959 7.222920 38 H 6.780587 10.751060 12.671868 7.974057 8.718115 39 H 7.115262 9.735198 9.797382 5.807170 7.434012 40 H 4.912882 7.366750 8.021940 3.651018 5.615942 41 H 6.573624 4.512093 2.588927 2.240881 3.710266 42 H 8.869806 4.502198 2.592354 5.981274 6.044409 43 H 7.347683 2.554065 4.505233 5.760737 5.401276 44 H 4.135039 2.330437 6.127812 3.358908 2.077029 45 H 3.528564 3.861685 6.737910 2.719152 2.041216 46 H 4.214384 4.655936 5.523100 2.601609 5.155401 47 H 3.473401 4.392236 6.613761 3.931061 5.953212 48 H 4.613680 3.484751 4.916325 3.335417 5.240004 6 7 8 9 10 6 N 0.000000 7 N 2.262441 0.000000 8 N 4.441866 6.403668 0.000000 9 N 9.104528 11.182872 7.626756 0.000000 10 C 1.319753 1.359458 5.723238 9.871119 0.000000 11 C 2.204435 1.319378 5.634057 11.260333 2.086132 12 C 2.432266 3.600478 3.344647 9.971315 3.469394 13 C 3.305748 4.368196 2.961313 9.982319 4.271636 14 C 4.623510 5.865010 2.476132 10.041744 5.719101 15 C 5.743358 6.869822 3.183135 10.375427 6.752324 16 C 4.730909 6.420701 1.301997 8.886633 5.989515 17 C 6.040623 8.046835 2.304972 7.760688 7.359093 18 C 5.239342 7.352355 1.379460 6.863597 6.542303 19 C 8.177795 10.315056 6.484464 1.159420 9.030501 20 C 5.602589 7.831851 2.463180 5.388914 6.823748 21 C 6.480084 8.736914 3.725847 4.831302 7.663535 22 C 7.191419 9.445608 4.870806 3.508368 8.264763 23 C 7.127178 9.330724 5.081006 2.595464 8.101572 24 C 6.334646 8.484028 4.247698 3.511234 7.305455 25 C 5.522217 7.695689 2.868434 4.834150 6.626514 26 C 4.020046 4.286152 4.427751 11.329743 4.613302 27 C 4.367114 4.326186 5.198900 11.513048 4.689712 28 C 5.435675 4.868479 6.550223 12.830392 5.513513 29 C 6.128852 5.347111 7.216630 13.909497 6.199091 30 C 5.887621 5.310853 6.686543 13.767523 6.141254 31 C 4.901447 4.801150 5.354349 12.542156 5.398319 32 H 2.098378 2.150393 6.350491 9.574651 1.080539 33 H 3.232474 2.146913 6.115702 12.202430 3.146020 34 H 3.212637 4.941420 1.960331 8.143971 4.318748 35 H 5.104889 6.114242 3.317384 10.935162 6.144802 36 H 6.909172 8.944455 3.347116 7.715647 8.216987 37 H 6.837625 9.056035 4.064108 5.635119 8.049684 38 H 8.006610 10.246835 5.828342 3.487875 9.050173 39 H 6.605232 8.632660 4.888555 3.493152 7.450507 40 H 5.141970 7.194487 2.523623 5.648779 6.215521 41 H 4.151466 4.379168 4.951121 10.715919 4.478991 42 H 7.066582 6.056255 8.291730 14.913575 7.010176 43 H 6.685191 5.999110 7.442729 14.673240 6.918179 44 H 3.256686 3.977597 4.043251 10.887884 4.123885 45 H 2.505034 4.191721 2.731804 9.124693 3.742360 46 H 5.631626 6.881598 3.003822 9.653053 6.619963 47 H 6.647471 7.870044 3.484805 10.568183 7.721670 48 H 6.080324 6.861177 4.186356 11.334220 6.941861 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336630 1.553672 0.000000 14 C 4.762021 2.550968 1.564251 0.000000 15 C 5.833515 3.921584 2.559085 1.535409 0.000000 16 C 5.437222 2.966182 2.521809 1.506225 2.487759 17 C 7.211956 4.770208 4.811720 3.916946 4.686617 18 C 6.651781 4.352361 4.260629 3.669832 4.361317 19 C 10.305113 8.899061 8.902487 8.914163 9.277630 20 C 7.349467 5.317499 5.267850 4.932935 5.495874 21 C 8.317079 6.335194 6.496773 6.138646 6.788381 22 C 9.185869 7.409288 7.560825 7.335596 7.902876 23 C 9.189356 7.607916 7.598928 7.531711 7.942838 24 C 8.321094 6.784878 6.581412 6.591861 6.877743 25 C 7.358409 5.597845 5.332403 5.232013 5.567020 26 C 3.216629 2.511576 1.526219 2.538025 3.006117 27 C 3.580940 3.564146 2.532108 3.629932 3.685475 28 C 4.220039 4.699073 3.806070 4.780687 4.691508 29 C 4.542588 5.060201 4.349727 5.134370 5.134217 30 C 4.255345 4.381187 3.848758 4.428268 4.667736 31 C 3.599615 3.107414 2.563107 3.124962 3.631351 32 H 3.129122 4.455196 5.201333 6.626715 7.605974 33 H 1.080602 2.859967 3.521822 4.816892 5.830566 34 H 4.312275 2.637340 1.925019 2.510566 3.102117 35 H 4.890808 2.755446 2.167092 1.092521 2.155598 36 H 8.137357 5.728411 5.870721 4.953821 5.686777 37 H 8.555190 6.479428 6.781936 6.302900 7.068893 38 H 10.013877 8.261010 8.516895 8.265686 8.884575 39 H 8.574030 7.250954 6.928467 7.068251 7.214770 40 H 6.824491 5.132192 4.629167 4.609163 4.786270 41 H 3.866252 3.800720 2.722469 3.871721 3.835262 42 H 5.366240 6.104455 5.432530 6.186617 6.103315 43 H 4.921761 5.064278 4.697789 5.102230 5.381322 44 H 2.748690 1.090822 2.189079 2.815718 4.233328 45 H 3.312150 1.090551 2.180857 2.756629 4.192757 46 H 5.999121 4.214095 2.776108 2.167617 1.091814 47 H 6.795989 4.718352 3.511371 2.173252 1.092585 48 H 5.799674 4.243672 2.823010 2.173452 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736592 6.614950 5.704188 0.000000 20 C 3.596194 2.537575 1.474789 4.229499 0.000000 21 C 4.717046 3.035908 2.503716 3.720471 1.399704 22 C 5.972914 4.412313 3.775664 2.453975 2.420678 23 C 6.317339 5.203704 4.268155 1.436046 2.793455 24 C 5.537448 4.938049 3.764286 2.455227 2.420246 25 C 4.154601 3.755565 2.486373 3.722110 1.399242 26 C 3.866638 6.242936 5.753662 10.278331 6.758711 27 C 4.884788 7.246045 6.565725 10.526857 7.380035 28 C 6.140782 8.539156 7.919683 11.864976 8.761945 29 C 6.585653 8.989622 8.556581 12.904598 9.549830 30 C 5.872366 8.207763 7.956097 12.711694 9.085126 31 C 4.525014 6.841373 6.597611 11.465424 7.750606 32 H 6.780038 7.966934 7.062546 8.828931 7.132774 33 H 5.700981 7.616085 7.188841 11.217029 8.037690 34 H 2.481473 4.224682 3.204922 7.087589 3.796196 35 H 2.119680 4.264083 4.328116 9.794123 5.699111 36 H 3.490836 1.079674 2.207518 6.609672 2.938113 37 H 4.822419 2.754807 2.728489 4.585926 2.160050 38 H 6.860748 5.079423 4.649799 2.673080 3.404079 39 H 6.179348 5.874711 4.633346 2.675293 3.403526 40 H 3.775080 4.020378 2.684438 4.596280 2.149502 41 H 4.907966 7.152627 6.297681 9.772819 6.925313 42 H 7.651340 10.057704 9.634828 13.924535 10.622260 43 H 6.514104 8.762514 8.651959 13.599464 9.855855 44 H 3.363602 5.099475 4.955977 9.799454 6.064707 45 H 2.570056 3.919303 3.501405 8.039230 4.420355 46 H 2.772234 4.812534 4.207010 8.592383 5.106199 47 H 2.698704 4.503849 4.416069 9.461396 5.608334 48 H 3.440160 5.718017 5.414209 10.252390 6.540134 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424276 1.398647 0.000000 25 C 2.412896 2.787970 2.408520 1.386191 0.000000 26 C 8.012311 9.052135 9.014310 7.922930 6.718120 27 C 8.692135 9.598374 9.362285 8.159008 7.080251 28 C 10.075365 10.982263 10.724396 9.501500 8.446414 29 C 10.825138 11.831690 11.701233 10.534195 9.397801 30 C 10.295000 11.401532 11.433199 10.360120 9.134944 31 C 8.937157 10.067609 10.158345 9.135141 7.878168 32 H 7.880213 8.311893 8.044892 7.305177 6.819284 33 H 9.037118 9.991888 10.049985 9.160526 8.115481 34 H 5.110730 5.994684 5.835177 4.726568 3.549370 35 H 6.792847 8.061728 8.388439 7.536654 6.163747 36 H 2.942334 4.260800 5.270693 5.277378 4.277878 37 H 1.084641 2.134103 3.386311 3.871410 3.400323 38 H 2.147904 1.083961 2.155579 3.405553 3.871895 39 H 3.871038 3.405688 2.155061 1.084010 2.148113 40 H 3.393802 3.871539 3.392017 2.143659 1.083586 41 H 8.256296 9.047659 8.679523 7.423663 6.446602 42 H 11.903492 12.899091 12.741058 11.554613 10.439828 43 H 11.018184 12.176872 12.292358 11.266028 10.008226 44 H 7.000117 8.154164 8.478680 7.726734 6.501422 45 H 5.336845 6.428448 6.730340 6.030502 4.854731 46 H 6.465627 7.451449 7.321041 6.159144 4.928331 47 H 6.815424 7.970570 8.111163 7.135685 5.820616 48 H 7.845773 8.947523 8.940212 7.825698 6.543634 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823992 2.428309 1.385236 0.000000 30 C 2.442499 2.786107 2.381922 1.390372 0.000000 31 C 1.394709 2.379140 2.721586 2.393541 1.384112 32 H 5.588958 5.528912 6.322377 7.096212 7.144127 33 H 3.023815 3.480640 3.855723 3.864062 3.446799 34 H 3.197693 3.607133 4.991969 5.875994 5.636105 35 H 2.754827 4.036852 4.995669 5.051048 4.095089 36 H 7.296101 8.320882 9.608740 10.028326 9.201681 37 H 8.305293 9.125389 10.493538 11.128361 10.474026 38 H 10.022482 10.613265 11.997752 12.816780 12.340944 39 H 8.154248 8.206754 9.497246 10.623173 10.590197 40 H 5.914920 6.162790 7.507628 8.508321 8.336460 41 H 2.145052 1.081632 2.146789 3.402989 3.867632 42 H 3.906950 3.403544 2.146329 1.083171 2.163018 43 H 3.409396 3.869069 3.378800 2.163071 1.083478 44 H 2.742121 3.978630 4.912109 4.969494 4.043581 45 H 3.460852 4.470141 5.690293 6.118078 5.425900 46 H 3.332965 3.680909 4.777387 5.484327 5.256264 47 H 4.013249 4.746123 5.673335 5.998721 5.435557 48 H 2.670730 3.206782 3.962176 4.280363 3.887640 31 32 33 34 35 31 C 0.000000 32 H 6.439362 0.000000 33 H 2.994054 4.160182 0.000000 34 H 4.436752 4.953771 4.880512 0.000000 35 H 2.819296 7.126000 4.743075 3.509948 0.000000 36 H 7.838007 8.775817 8.548800 5.263602 5.209430 37 H 9.094838 8.332757 9.211999 5.639284 6.803567 38 H 10.992831 9.053378 10.825930 7.014362 8.929196 39 H 9.440676 7.360984 9.436509 5.011194 8.075686 40 H 7.137043 6.476319 7.538070 2.776220 5.624057 41 H 3.366584 5.174866 4.046726 3.163916 4.519906 42 H 3.386849 7.860313 4.626221 6.928847 6.059043 43 H 2.134960 7.939550 3.984796 6.557971 4.567220 44 H 2.809866 5.157839 2.720549 3.624607 2.575061 45 H 4.109253 4.588657 3.807000 2.528591 3.066322 46 H 4.263258 7.366481 6.151104 2.671087 3.060887 47 H 4.439934 8.572574 6.761858 3.919016 2.516863 48 H 3.085727 7.837824 5.633265 3.762637 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338273 0.000000 38 H 4.727926 2.459890 0.000000 39 H 6.287889 4.955362 4.299529 0.000000 40 H 4.742976 4.295671 4.955472 2.474565 0.000000 41 H 8.228337 8.801305 10.084825 7.368865 5.484635 42 H 11.092428 12.211501 13.888525 11.603260 9.530799 43 H 9.706872 11.113043 13.084240 11.548880 9.251660 44 H 5.990010 6.998931 8.950026 8.253366 6.082941 45 H 4.825396 5.436136 7.239951 6.608360 4.563939 46 H 5.823900 6.904158 8.479705 6.379544 4.038252 47 H 5.396299 7.008760 8.906559 7.545434 5.146855 48 H 6.716039 8.127201 9.939000 8.087328 5.699853 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521030 0.000000 44 H 4.460327 5.965949 4.524026 0.000000 45 H 4.538970 7.172947 6.080328 1.773375 0.000000 46 H 3.519520 6.445643 6.091339 4.761696 4.401847 47 H 4.914021 6.919844 6.017115 4.919074 4.847804 48 H 3.562769 5.182951 4.587427 4.429220 4.751770 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327636 0.0729501 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5820286173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5395777877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000136 -0.000025 0.000002 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3665 3569. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3665 3569. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 -0.000000078 0.000000821 0.000000341 2 9 0.000000546 0.000000769 0.000000726 3 9 -0.000000297 0.000000924 -0.000000035 4 8 -0.000000405 -0.000000041 -0.000000312 5 7 -0.000000052 0.000000651 0.000000000 6 7 0.000000283 -0.000000454 -0.000000059 7 7 0.000000485 -0.000000943 0.000000619 8 7 -0.000000550 -0.000000001 0.000000313 9 7 0.000000201 -0.000002124 -0.000001731 10 6 0.000001545 -0.000000123 0.000000828 11 6 0.000000056 0.000000020 0.000000939 12 6 0.000000673 0.000000131 0.000000508 13 6 0.000000154 -0.000000070 0.000000653 14 6 -0.000000136 0.000000924 0.000000341 15 6 -0.000000371 0.000000397 -0.000000736 16 6 0.000000992 -0.000000062 -0.000000270 17 6 0.000000548 -0.000000533 -0.000000189 18 6 -0.000000264 -0.000000389 0.000000133 19 6 -0.000000804 -0.000001569 0.000000150 20 6 -0.000000329 -0.000000514 -0.000000785 21 6 0.000000007 -0.000000922 -0.000000869 22 6 0.000000442 -0.000001338 -0.000000410 23 6 -0.000000016 -0.000001449 -0.000001013 24 6 -0.000000345 -0.000000979 -0.000001346 25 6 -0.000000523 -0.000000757 -0.000000590 26 6 -0.000000492 0.000001127 -0.000000502 27 6 -0.000000392 0.000000603 0.000000302 28 6 0.000000214 0.000000581 0.000000499 29 6 -0.000000496 0.000001360 0.000000514 30 6 0.000000095 0.000001083 0.000000917 31 6 0.000000156 0.000000716 0.000000895 32 1 0.000000862 -0.000000664 0.000000789 33 1 0.000000517 0.000000275 0.000000854 34 1 -0.000000455 0.000000215 -0.000000199 35 1 0.000000184 0.000001051 0.000000072 36 1 0.000000017 -0.000000311 0.000000041 37 1 0.000000133 -0.000000926 -0.000000313 38 1 0.000000120 -0.000001673 -0.000000631 39 1 -0.000000408 -0.000001216 -0.000000965 40 1 -0.000000371 -0.000000517 -0.000000625 41 1 -0.000000411 0.000000493 -0.000000098 42 1 -0.000000026 0.000001350 0.000000281 43 1 0.000000050 0.000001485 0.000000857 44 1 0.000000196 0.000000451 0.000000516 45 1 0.000000345 -0.000000280 0.000000181 46 1 -0.000000553 0.000000617 -0.000000301 47 1 -0.000000591 0.000000833 -0.000000212 48 1 -0.000000458 0.000000979 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002124 RMS 0.000000684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001369 RMS 0.000000243 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 106 107 108 109 110 DE= -1.80D-09 DEPred=-1.76D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.40D-04 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00030 0.00258 0.00363 0.00467 0.00599 Eigenvalues --- 0.00736 0.00781 0.01037 0.01226 0.01545 Eigenvalues --- 0.01599 0.01785 0.01820 0.01928 0.01977 Eigenvalues --- 0.01997 0.02026 0.02084 0.02096 0.02162 Eigenvalues --- 0.02166 0.02198 0.02242 0.02250 0.02296 Eigenvalues --- 0.02343 0.02392 0.02445 0.02479 0.02541 Eigenvalues --- 0.02646 0.03064 0.03574 0.04098 0.04460 Eigenvalues --- 0.04615 0.04910 0.05123 0.05444 0.05571 Eigenvalues --- 0.05734 0.05899 0.06109 0.06599 0.07545 Eigenvalues --- 0.07694 0.07959 0.08542 0.09448 0.11201 Eigenvalues --- 0.12111 0.12733 0.13601 0.14229 0.14629 Eigenvalues --- 0.14752 0.15219 0.15551 0.15783 0.15851 Eigenvalues --- 0.15945 0.15995 0.16012 0.16694 0.17173 Eigenvalues --- 0.18003 0.18654 0.18920 0.19459 0.20385 Eigenvalues --- 0.21372 0.21749 0.22040 0.22232 0.22535 Eigenvalues --- 0.22796 0.23113 0.23368 0.24142 0.24579 Eigenvalues --- 0.24790 0.24987 0.25333 0.26713 0.27602 Eigenvalues --- 0.28378 0.28996 0.29805 0.30454 0.31181 Eigenvalues --- 0.31797 0.33341 0.33852 0.34341 0.34398 Eigenvalues --- 0.34610 0.34718 0.34967 0.35121 0.35327 Eigenvalues --- 0.35493 0.35545 0.35578 0.35608 0.35763 Eigenvalues --- 0.36060 0.36124 0.36266 0.37044 0.37485 Eigenvalues --- 0.37854 0.39432 0.39816 0.40002 0.42240 Eigenvalues --- 0.42852 0.43470 0.44049 0.45541 0.46156 Eigenvalues --- 0.46716 0.47060 0.47185 0.47615 0.48438 Eigenvalues --- 0.49274 0.49752 0.50542 0.51356 0.51559 Eigenvalues --- 0.53068 0.53642 0.54778 0.56652 0.59337 Eigenvalues --- 0.63121 0.66065 1.27333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 110 109 108 107 106 RFO step: Lambda=-3.05579462D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.47031 0.03304 0.00507 0.00000 0.49158 Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92898 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91796 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92926 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92707 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94247 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14023 0.00000 0.00001 0.00001 0.00002 3.14025 A85 3.14358 0.00000 0.00000 -0.00001 0.00000 3.14358 D1 -0.00050 0.00000 0.00000 0.00000 -0.00001 -0.00050 D2 3.12894 0.00000 -0.00001 0.00000 -0.00001 3.12893 D3 0.00835 0.00000 0.00000 0.00000 0.00001 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21920 0.00000 0.00000 -0.00001 0.00000 1.21920 D6 -0.89758 0.00000 0.00000 -0.00001 0.00000 -0.89758 D7 -2.99647 0.00000 0.00001 -0.00001 0.00000 -2.99647 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.08282 0.00000 0.00000 0.00000 0.00000 3.08281 D10 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -3.07706 0.00000 0.00000 0.00000 0.00001 -3.07706 D13 0.06890 0.00000 0.00001 0.00000 0.00001 0.06890 D14 -1.60380 0.00000 -0.00002 0.00001 -0.00001 -1.60381 D15 2.53734 0.00000 -0.00002 0.00001 -0.00001 2.53733 D16 0.49183 0.00000 -0.00002 0.00001 -0.00001 0.49182 D17 1.45817 0.00000 -0.00002 0.00000 -0.00002 1.45815 D18 -0.68388 0.00000 -0.00002 0.00001 -0.00002 -0.68390 D19 -2.72938 0.00000 -0.00003 0.00001 -0.00002 -2.72940 D20 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00292 D21 3.13186 0.00000 0.00000 0.00000 -0.00001 3.13185 D22 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00170 D23 -3.13635 0.00000 0.00000 0.00000 0.00001 -3.13635 D24 0.00578 0.00000 0.00000 0.00000 0.00000 0.00578 D25 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D26 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D27 -3.13685 0.00000 0.00001 0.00000 0.00001 -3.13684 D28 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D29 -3.13852 0.00000 0.00000 0.00000 0.00000 -3.13851 D30 0.92969 0.00000 -0.00001 0.00000 -0.00001 0.92968 D31 3.05418 0.00000 0.00000 0.00000 -0.00001 3.05417 D32 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0.00000 0.00000 2.03895 D51 -1.06716 0.00000 0.00000 0.00000 0.00000 -1.06716 D52 -2.13478 0.00000 0.00000 0.00000 0.00000 -2.13478 D53 1.04230 0.00000 0.00000 0.00000 0.00000 1.04230 D54 1.00279 0.00000 0.00000 0.00000 0.00000 1.00279 D55 3.10062 0.00000 0.00000 0.00000 0.00000 3.10062 D56 -1.08979 0.00000 0.00000 0.00000 0.00000 -1.08979 D57 -1.13577 0.00000 0.00000 0.00000 0.00000 -1.13578 D58 0.96206 0.00000 0.00000 0.00000 0.00000 0.96206 D59 3.05483 0.00000 0.00000 0.00000 0.00000 3.05483 D60 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D61 -1.10491 0.00000 0.00000 0.00000 0.00000 -1.10492 D62 0.98786 0.00000 0.00000 0.00000 0.00000 0.98786 D63 2.36428 0.00000 0.00001 0.00000 0.00001 2.36429 D64 -0.79066 0.00000 0.00000 0.00001 0.00001 -0.79066 D65 -1.77128 0.00000 0.00001 0.00000 0.00001 -1.77127 D66 1.35696 0.00000 0.00000 0.00001 0.00000 1.35697 D67 0.30439 0.00000 0.00001 0.00000 0.00001 0.30440 D68 -2.85055 0.00000 0.00000 0.00001 0.00001 -2.85054 D69 -0.01444 0.00000 0.00000 0.00000 -0.00001 -0.01445 D70 3.13941 0.00000 0.00000 0.00000 -0.00001 3.13940 D71 3.10243 0.00000 0.00000 0.00000 0.00000 3.10243 D72 -0.02691 0.00000 0.00000 0.00000 0.00000 -0.02691 D73 2.83035 0.00000 -0.00001 0.00001 0.00000 2.83035 D74 -0.31031 0.00000 0.00000 0.00001 0.00000 -0.31030 D75 -0.32406 0.00000 0.00000 0.00000 0.00000 -0.32406 D76 2.81847 0.00000 0.00000 0.00000 0.00000 2.81847 D77 3.12988 0.00000 0.00001 0.00000 0.00000 3.12989 D78 -0.03200 0.00000 0.00001 0.00000 0.00000 -0.03199 D79 -0.01265 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10866 0.00000 0.00000 0.00000 0.00000 3.10866 D81 -3.13348 0.00000 -0.00001 0.00000 -0.00001 -3.13349 D82 0.00279 0.00000 0.00000 0.00000 0.00000 0.00278 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11428 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00831 0.00000 0.00000 0.00000 0.00000 0.00831 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13978 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00537 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10528 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.344052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989269 7.925551 6.668344 2 9 0 -2.028230 10.802305 2.837146 3 9 0 2.391106 9.503505 -0.018388 4 8 0 1.075347 8.397857 4.446935 5 7 0 1.119881 11.156104 5.091830 6 7 0 2.129496 10.893406 5.951694 7 7 0 2.733806 12.507395 4.485925 8 7 0 -0.506217 7.357879 6.483810 9 7 0 3.781036 4.284451 11.992061 10 6 0 3.068728 11.728245 5.548412 11 6 0 1.501756 12.113262 4.226173 12 6 0 -0.106921 10.393135 5.136785 13 6 0 -0.065875 9.168156 4.181987 14 6 0 -1.361320 8.310558 4.364271 15 6 0 -1.360248 7.092999 3.428838 16 6 0 -1.492470 7.854032 5.793641 17 6 0 -2.205975 7.239945 8.036167 18 6 0 -0.887110 7.011711 7.763653 19 6 0 2.993952 4.749279 11.278837 20 6 0 0.112630 6.436726 8.682846 21 6 0 -0.104839 6.412657 10.065343 22 6 0 0.834277 5.857815 10.919757 23 6 0 2.016931 5.323378 10.396755 24 6 0 2.249893 5.351640 9.017934 25 6 0 1.301815 5.905289 8.171680 26 6 0 0.050677 9.656702 2.740779 27 6 0 1.176479 9.341462 1.982421 28 6 0 1.295306 9.822048 0.688310 29 6 0 0.326977 10.619200 0.100290 30 6 0 -0.801755 10.940565 0.845825 31 6 0 -0.918484 10.458268 2.137927 32 1 0 4.028418 11.781733 6.042072 33 1 0 0.857887 12.485134 3.442053 34 1 0 0.938955 7.978515 5.313693 35 1 0 -2.220446 8.942251 4.126643 36 1 0 -2.753889 7.027079 8.941802 37 1 0 -1.006055 6.846844 10.484557 38 1 0 0.661445 5.844419 11.989767 39 1 0 3.168334 4.939331 8.616006 40 1 0 1.476614 5.924591 7.102460 41 1 0 1.956731 8.728782 2.413416 42 1 0 0.456141 10.978338 -0.913415 43 1 0 -1.591109 11.560464 0.437694 44 1 0 -0.943940 11.045947 4.885528 45 1 0 -0.221650 10.056369 6.167671 46 1 0 -0.473670 6.482266 3.610620 47 1 0 -2.250291 6.481970 3.596792 48 1 0 -1.354221 7.413450 2.384612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886450 0.000000 3 F 8.726440 5.419547 0.000000 4 O 4.656053 4.243228 4.784641 0.000000 5 N 5.459578 3.888364 5.519186 2.832984 0.000000 6 N 5.960160 5.195710 6.135319 3.098919 1.351925 7 N 7.649173 5.320037 5.424909 4.431740 2.190402 8 N 2.553791 5.242018 7.434835 2.780604 4.359853 9 N 9.350754 12.650789 13.168953 9.009428 10.095274 10 C 7.239755 5.846992 6.033068 4.034638 2.081782 11 C 6.608361 4.013578 5.061430 3.746305 1.345861 12 C 4.091770 3.024432 5.797187 2.419666 1.445401 13 C 4.033890 2.886153 4.877742 1.402122 2.487120 14 C 2.847315 2.997613 5.891648 2.439631 3.844845 15 C 3.720383 3.815135 5.636183 2.944706 5.042361 16 C 1.735116 4.209539 7.182103 2.950092 4.268559 17 C 1.718878 6.304904 9.546345 4.999041 5.921717 18 C 2.540448 6.319908 8.804311 4.095517 5.323781 19 C 8.194162 11.537920 12.271650 7.979226 9.101572 20 C 3.987053 7.603536 9.503055 4.766109 6.015187 21 C 4.706207 8.672674 10.838114 6.074567 6.981122 22 C 6.080259 9.898006 11.634337 6.957539 7.881509 23 C 6.762721 10.174953 11.228921 6.763088 7.935214 24 C 6.292409 9.285162 9.945504 5.617208 7.098100 25 C 4.975427 7.970396 9.011710 4.487528 6.090126 26 C 5.259651 2.375615 3.621336 2.354912 2.986444 27 C 6.427763 3.624194 2.346234 2.640918 3.600632 28 C 7.597045 4.077290 1.342263 4.025414 4.604505 29 C 7.835341 3.615372 2.349359 4.938395 5.082562 30 C 6.912110 2.342801 3.606434 4.791333 4.665587 31 C 5.588156 1.356026 4.063822 3.681327 3.656152 32 H 8.031830 6.921980 6.678344 4.766100 3.123132 33 H 6.782283 3.395216 4.818249 4.214607 2.134648 34 H 4.155578 4.786571 5.732837 0.972481 3.190459 35 H 2.843416 2.271464 6.225970 3.355772 4.121956 36 H 2.455863 7.214273 10.624907 6.061840 6.846695 37 H 4.433985 8.670260 11.353871 6.571967 7.222938 38 H 6.780587 10.751068 12.671875 7.974063 8.718125 39 H 7.115263 9.735192 9.797373 5.807163 7.433992 40 H 4.912882 7.366745 8.021932 3.651010 5.615926 41 H 6.573622 4.512091 2.588928 2.240881 3.710271 42 H 8.869804 4.502199 2.592353 5.981275 6.044428 43 H 7.347683 2.554065 4.505233 5.760737 5.401292 44 H 4.135055 2.330432 6.127809 3.358908 2.077030 45 H 3.528566 3.861677 6.737913 2.719154 2.041215 46 H 4.214378 4.655927 5.523090 2.601608 5.155400 47 H 3.473392 4.392229 6.613756 3.931060 5.953212 48 H 4.613674 3.484740 4.916321 3.335421 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441856 6.403657 0.000000 9 N 9.104498 11.182825 7.626751 0.000000 10 C 1.319753 1.359458 5.723225 9.871072 0.000000 11 C 2.204434 1.319378 5.634053 11.260302 2.086134 12 C 2.432264 3.600478 3.344652 9.971311 3.469395 13 C 3.305753 4.368193 2.961316 9.982312 4.271640 14 C 4.623506 5.865006 2.476135 10.041740 5.719099 15 C 5.743362 6.869818 3.183140 10.375429 6.752327 16 C 4.730900 6.420695 1.301997 8.886630 5.989506 17 C 6.040621 8.046843 2.304972 7.760692 7.359093 18 C 5.239338 7.352352 1.379460 6.863597 6.542296 19 C 8.177777 10.315023 6.484463 1.159420 9.030467 20 C 5.602582 7.831841 2.463179 5.388915 6.823735 21 C 6.480082 8.736913 3.725846 4.831308 7.663528 22 C 7.191413 9.445598 4.870805 3.508376 8.264748 23 C 7.127162 9.330698 5.081005 2.595465 8.101544 24 C 6.334626 8.483992 4.247696 3.511228 7.305420 25 C 5.522201 7.695661 2.868432 4.834146 6.626487 26 C 4.020063 4.286161 4.427754 11.329734 4.613321 27 C 4.367139 4.326192 5.198901 11.513035 4.689737 28 C 5.435705 4.868496 6.550224 12.830378 5.513547 29 C 6.128882 5.347140 7.216631 13.909485 6.199130 30 C 5.887645 5.310883 6.686543 13.767513 6.141287 31 C 4.901464 4.801171 5.354351 12.542147 5.398343 32 H 2.098380 2.150395 6.350475 9.574591 1.080539 33 H 3.232474 2.146914 6.115702 12.202403 3.146021 34 H 3.212635 4.941402 1.960328 8.143963 4.318738 35 H 5.104882 6.114242 3.317387 10.935159 6.144799 36 H 6.909173 8.944468 3.347115 7.715655 8.216990 37 H 6.837630 9.056047 4.064107 5.635128 8.049686 38 H 8.006607 10.246832 5.828341 3.487887 9.050164 39 H 6.605206 8.632611 4.888554 3.493139 7.450463 40 H 5.141949 7.194449 2.523621 5.648772 6.215488 41 H 4.151488 4.379162 4.951120 10.715904 4.479008 42 H 7.066615 6.056290 8.291730 14.913563 7.010220 43 H 6.685213 5.999146 7.442730 14.673231 6.918213 44 H 3.256684 3.977603 4.043260 10.887885 4.123888 45 H 2.505028 4.191720 2.731807 9.124695 3.742357 46 H 5.631630 6.881588 3.003827 9.653055 6.619964 47 H 6.647471 7.870041 3.484808 10.568185 7.721670 48 H 6.080333 6.861178 4.186361 11.334221 6.941870 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336625 1.553672 0.000000 14 C 4.762020 2.550965 1.564250 0.000000 15 C 5.833511 3.921582 2.559084 1.535411 0.000000 16 C 5.437222 2.966185 2.521809 1.506226 2.487759 17 C 7.211972 4.770225 4.811727 3.916947 4.686611 18 C 6.651787 4.352374 4.260635 3.669834 4.361317 19 C 10.305094 8.899064 8.902488 8.914165 9.277638 20 C 7.349467 5.317511 5.267855 4.932936 5.495876 21 C 8.317088 6.335211 6.496781 6.138648 6.788381 22 C 9.185870 7.409302 7.560831 7.335598 7.902878 23 C 9.189342 7.607922 7.598930 7.531712 7.942843 24 C 8.321071 6.784878 6.581410 6.591861 6.877750 25 C 7.358392 5.597847 5.332403 5.232014 5.567026 26 C 3.216631 2.511577 1.526219 2.538024 3.006111 27 C 3.580937 3.564147 2.532108 3.629930 3.685470 28 C 4.220042 4.699075 3.806070 4.780685 4.691499 29 C 4.542603 5.060203 4.349726 5.134365 5.134204 30 C 4.255366 4.381188 3.848758 4.428263 4.667723 31 C 3.599630 3.107414 2.563106 3.124959 3.631342 32 H 3.129124 4.455196 5.201339 6.626714 7.605980 33 H 1.080602 2.859969 3.521815 4.816891 5.830558 34 H 4.312259 2.637337 1.925016 2.510561 3.102120 35 H 4.890809 2.755439 2.167089 1.092521 2.155599 36 H 8.137378 5.728432 5.870729 4.953822 5.686769 37 H 8.555211 6.479452 6.781947 6.302902 7.068890 38 H 10.013886 8.261027 8.516904 8.265689 8.884576 39 H 8.573995 7.250948 6.928462 7.068252 7.214779 40 H 6.824464 5.132188 4.629162 4.609163 4.786278 41 H 3.866238 3.800719 2.722467 3.871719 3.835260 42 H 5.366258 6.104458 5.432530 6.186613 6.103301 43 H 4.921786 5.064279 4.697788 5.102225 5.381309 44 H 2.748698 1.090823 2.189079 2.815718 4.233327 45 H 3.312152 1.090551 2.180855 2.756620 4.192752 46 H 5.999111 4.214093 2.776106 2.167617 1.091814 47 H 6.795987 4.718350 3.511371 2.173253 1.092585 48 H 5.799671 4.243670 2.823010 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614951 5.704188 0.000000 20 C 3.596193 2.537574 1.474789 4.229500 0.000000 21 C 4.717046 3.035907 2.503715 3.720471 1.399704 22 C 5.972914 4.412313 3.775664 2.453974 2.420679 23 C 6.317338 5.203705 4.268155 1.436046 2.793456 24 C 5.537447 4.938048 3.764285 2.455228 2.420246 25 C 4.154600 3.755564 2.486373 3.722112 1.399242 26 C 3.866638 6.242942 5.753667 10.278332 6.758716 27 C 4.884786 7.246047 6.565728 10.526856 7.380038 28 C 6.140780 8.539157 7.919685 11.864975 8.761947 29 C 6.585650 8.989624 8.556583 12.904598 9.549832 30 C 5.872364 8.207767 7.956100 12.711694 9.085129 31 C 4.525013 6.841379 6.597616 11.465424 7.750610 32 H 6.780026 7.966925 7.062532 8.828887 7.132754 33 H 5.700986 7.616110 7.188852 11.217014 8.037695 34 H 2.481466 4.224681 3.204923 7.087590 3.796198 35 H 2.119682 4.264086 4.328119 9.794123 5.699112 36 H 3.490837 1.079674 2.207518 6.609674 2.938112 37 H 4.822418 2.754805 2.728488 4.585926 2.160049 38 H 6.860749 5.079424 4.649799 2.673078 3.404079 39 H 6.179346 5.874711 4.633345 2.675294 3.403526 40 H 3.775078 4.020377 2.684436 4.596281 2.149502 41 H 4.907962 7.152627 6.297682 9.772817 6.925314 42 H 7.651337 10.057706 9.634830 13.924535 10.622262 43 H 6.514103 8.762518 8.651962 13.599464 9.855858 44 H 3.363610 5.099501 4.955996 9.799461 6.064724 45 H 2.570052 3.919319 3.501419 8.039237 4.420369 46 H 2.772233 4.812527 4.207010 8.592392 5.106202 47 H 2.698703 4.503836 4.416064 9.461402 5.608332 48 H 3.440160 5.718011 5.414210 10.252398 6.540136 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012319 9.052141 9.014312 7.922928 6.718120 27 C 8.692140 9.598379 9.362285 8.159004 7.080248 28 C 10.075371 10.982267 10.724396 9.501495 8.446411 29 C 10.825145 11.831695 11.701233 10.534191 9.397798 30 C 10.295007 11.401538 11.433199 10.360116 9.134942 31 C 8.937164 10.067615 10.158346 9.135139 7.878167 32 H 7.880197 8.311868 8.044855 7.305135 6.819251 33 H 9.037134 9.991895 10.049975 9.160506 8.115467 34 H 5.110734 5.994688 5.835178 4.726567 3.549370 35 H 6.792849 8.061729 8.388439 7.536654 6.163748 36 H 2.942333 4.260800 5.270694 5.277379 4.277878 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155060 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143660 1.083586 41 H 8.256300 9.047662 8.679521 7.423657 6.446598 42 H 11.903498 12.899097 12.741059 11.554608 10.439824 43 H 11.018191 12.176878 12.292359 11.266025 10.008224 44 H 7.000140 8.154183 8.478690 7.726738 6.501429 45 H 5.336865 6.428465 6.730349 6.030506 4.854736 46 H 6.465627 7.451453 7.321048 6.159153 4.928338 47 H 6.815418 7.970568 8.111166 7.135691 5.820620 48 H 7.845774 8.947526 8.940218 7.825705 6.543640 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588982 5.528946 6.322423 7.096261 7.144166 33 H 3.023806 3.480618 3.855705 3.864060 3.446811 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754825 4.036850 4.995667 5.051044 4.095084 36 H 7.296108 8.320886 9.608743 10.028330 9.201687 37 H 8.305305 9.125398 10.493548 11.128371 10.474037 38 H 10.022491 10.613272 11.997760 12.816789 12.340953 39 H 8.154242 8.206747 9.497237 10.623165 10.590190 40 H 5.914914 6.162782 7.507620 8.508314 8.336453 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378801 2.163071 1.083478 44 H 2.742118 3.978627 4.912106 4.969491 4.043577 45 H 3.460851 4.470142 5.690295 6.118078 5.425898 46 H 3.332957 3.680900 4.777375 5.484312 5.256250 47 H 4.013245 4.746118 5.673327 5.998709 5.435545 48 H 2.670725 3.206779 3.962168 4.280349 3.887625 31 32 33 34 35 31 C 0.000000 32 H 6.439390 0.000000 33 H 2.994064 4.160185 0.000000 34 H 4.436749 4.953765 4.880494 0.000000 35 H 2.819291 7.125997 4.743081 3.509942 0.000000 36 H 7.838015 8.775811 8.548831 5.263602 5.209434 37 H 9.094849 8.332750 9.212027 5.639289 6.803569 38 H 10.992840 9.053358 10.825945 7.014367 8.929198 39 H 9.440670 7.360934 9.436477 5.011192 8.075686 40 H 7.137037 6.476283 7.538045 2.776215 5.624057 41 H 3.366583 5.174895 4.046694 3.163917 4.519903 42 H 3.386850 7.860369 4.626222 6.928846 6.059038 43 H 2.134960 7.939590 3.984817 6.557968 4.567214 44 H 2.809862 5.157840 2.720561 3.624605 2.575056 45 H 4.109250 4.588653 3.807005 2.528589 3.066307 46 H 4.263247 7.366485 6.151088 2.671091 3.060887 47 H 4.439926 8.572577 6.761856 3.919016 2.516866 48 H 3.085715 7.837838 5.633256 3.762641 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338269 0.000000 38 H 4.727926 2.459892 0.000000 39 H 6.287890 4.955361 4.299528 0.000000 40 H 4.742976 4.295669 4.955472 2.474565 0.000000 41 H 8.228338 8.801312 10.084831 7.368856 5.484626 42 H 11.092431 12.211511 13.888534 11.603252 9.530790 43 H 9.706878 11.113053 13.084249 11.548874 9.251654 44 H 5.990040 6.998961 8.950049 8.253364 6.082940 45 H 4.825415 5.436161 7.239971 6.608359 4.563937 46 H 5.823892 6.904155 8.479708 6.379556 4.038261 47 H 5.396284 7.008749 8.906555 7.545445 5.146863 48 H 6.716032 8.127199 9.939002 8.087338 5.699861 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460323 5.965947 4.524022 0.000000 45 H 4.538971 7.172949 6.080325 1.773375 0.000000 46 H 3.519514 6.445626 6.091324 4.761694 4.401845 47 H 4.914019 6.919831 6.017103 4.919073 4.847797 48 H 3.562771 5.182935 4.587410 4.429214 4.751765 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327631 0.0729501 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5816799678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5392291685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000008 -0.000003 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3604 3438. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1285 223. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 0.000000138 0.000000219 2 9 0.000000125 0.000000924 0.000000695 3 9 -0.000000310 0.000000808 -0.000000023 4 8 -0.000000014 0.000000256 -0.000000418 5 7 0.000000495 -0.000000072 0.000000288 6 7 0.000000663 -0.000000690 0.000000537 7 7 0.000000588 -0.000000107 0.000000889 8 7 -0.000000145 -0.000000157 -0.000000316 9 7 -0.000000602 -0.000002006 -0.000001132 10 6 0.000000392 -0.000000405 0.000000114 11 6 0.000000666 0.000000216 0.000000814 12 6 0.000000201 0.000000245 0.000000410 13 6 0.000000015 0.000000362 0.000000145 14 6 -0.000000123 0.000000505 0.000000075 15 6 -0.000000360 0.000000630 -0.000000208 16 6 0.000000081 0.000000365 0.000000052 17 6 0.000000103 0.000000155 0.000000005 18 6 -0.000000183 -0.000000390 -0.000000297 19 6 0.000000673 -0.000001887 -0.000001158 20 6 -0.000000173 -0.000000651 -0.000000465 21 6 0.000000041 -0.000000839 -0.000000485 22 6 -0.000000156 -0.000001190 -0.000000621 23 6 -0.000000450 -0.000001439 -0.000000695 24 6 -0.000000218 -0.000001154 -0.000001102 25 6 -0.000000190 -0.000000761 -0.000000647 26 6 -0.000000034 0.000000703 0.000000203 27 6 -0.000000268 0.000000658 0.000000118 28 6 -0.000000277 0.000000972 0.000000359 29 6 -0.000000051 0.000001187 0.000000546 30 6 0.000000111 0.000001193 0.000000576 31 6 0.000000175 0.000000939 0.000000680 32 1 0.000000543 -0.000000829 0.000000388 33 1 0.000000484 0.000000361 0.000000843 34 1 -0.000000108 -0.000000245 0.000000208 35 1 -0.000000061 0.000000758 0.000000365 36 1 0.000000023 -0.000000161 -0.000000073 37 1 0.000000138 -0.000000860 -0.000000213 38 1 0.000000085 -0.000001482 -0.000000583 39 1 -0.000000347 -0.000001297 -0.000001059 40 1 -0.000000308 -0.000000618 -0.000000675 41 1 -0.000000227 0.000000351 -0.000000088 42 1 -0.000000113 0.000001406 0.000000515 43 1 0.000000059 0.000001468 0.000000825 44 1 0.000000466 0.000000342 0.000000631 45 1 0.000000341 -0.000000111 0.000000496 46 1 -0.000000608 0.000000552 -0.000000405 47 1 -0.000000549 0.000000866 -0.000000242 48 1 -0.000000471 0.000000990 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000750 RMS 0.000000134 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 106 107 108 109 110 111 DE= 1.46D-10 DEPred=-5.34D-11 R=-2.73D+00 Trust test=-2.73D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- -0.29705 0.00000 0.00004 0.00026 0.00046 Eigenvalues --- 0.00188 0.00307 0.00593 0.00645 0.00804 Eigenvalues --- 0.01023 0.01112 0.01263 0.01320 0.01613 Eigenvalues --- 0.01778 0.01863 0.01948 0.01977 0.02073 Eigenvalues --- 0.02131 0.02152 0.02176 0.02184 0.02217 Eigenvalues --- 0.02253 0.02268 0.02315 0.02372 0.02418 Eigenvalues --- 0.02762 0.02853 0.03037 0.03125 0.03346 Eigenvalues --- 0.04071 0.04432 0.04929 0.05076 0.05321 Eigenvalues --- 0.05474 0.05617 0.05719 0.05907 0.06259 Eigenvalues --- 0.07253 0.08277 0.08359 0.08557 0.09137 Eigenvalues --- 0.11316 0.12127 0.12617 0.13004 0.13557 Eigenvalues --- 0.14034 0.14657 0.15246 0.15378 0.15565 Eigenvalues --- 0.15801 0.15875 0.15960 0.16018 0.16612 Eigenvalues --- 0.16944 0.17184 0.17682 0.18376 0.19384 Eigenvalues --- 0.19525 0.20005 0.20698 0.21477 0.21870 Eigenvalues --- 0.22115 0.22571 0.23115 0.23431 0.23912 Eigenvalues --- 0.24370 0.24688 0.25086 0.25399 0.26429 Eigenvalues --- 0.27312 0.28087 0.28404 0.30065 0.30864 Eigenvalues --- 0.32052 0.32276 0.32772 0.33549 0.34125 Eigenvalues --- 0.34262 0.34537 0.34722 0.34985 0.35279 Eigenvalues --- 0.35359 0.35491 0.35526 0.35598 0.35663 Eigenvalues --- 0.35805 0.35955 0.36434 0.36947 0.37169 Eigenvalues --- 0.38331 0.39234 0.40450 0.40929 0.41048 Eigenvalues --- 0.42417 0.43605 0.44717 0.45122 0.45740 Eigenvalues --- 0.46191 0.46807 0.46928 0.47415 0.48127 Eigenvalues --- 0.48755 0.49839 0.50384 0.52348 0.53055 Eigenvalues --- 0.54457 0.56308 0.56598 0.58798 0.60504 Eigenvalues --- 0.65503 0.89135 1.25469 Eigenvalue 2 is 1.36D-09 Eigenvector: D65 D63 D67 D27 D2 1 -0.43484 -0.40990 -0.39551 -0.18525 0.16650 D76 D66 D37 A85 D64 1 -0.15906 -0.15079 -0.13710 -0.12974 -0.12585 Eigenvalue 3 is 3.87D-05 Eigenvector: D59 D62 D56 D57 D60 1 0.22578 0.22142 0.20753 0.19857 0.19422 D58 D61 D54 D30 D55 1 0.19276 0.18841 0.18033 -0.17649 0.17452 Use linear search instead of GDIIS. RFO step: Lambda=-2.97050146D-01 EMin=-2.97050141D-01 I= 1 Eig= -2.97D-01 Dot1= 3.67D-08 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.67D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -9.59D-09. Quartic linear search produced a step of -0.90217. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05139177 RMS(Int)= 0.00033497 Iteration 2 RMS(Cart)= 0.00110839 RMS(Int)= 0.00002965 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 -0.00034 -0.00035 3.27855 R2 3.24821 0.00000 0.00000 -0.00264 -0.00264 3.24557 R3 2.56252 0.00000 0.00000 0.00259 0.00259 2.56510 R4 2.53651 0.00000 0.00000 0.00391 0.00391 2.54041 R5 2.64963 0.00000 0.00000 -0.01366 -0.01366 2.63597 R6 1.83772 0.00000 0.00000 0.00736 0.00736 1.84509 R7 2.55477 0.00000 0.00000 0.00498 0.00498 2.55975 R8 2.54331 0.00000 0.00000 -0.00839 -0.00839 2.53492 R9 2.73141 0.00000 0.00000 0.02484 0.02484 2.75625 R10 2.49397 0.00000 0.00000 -0.00344 -0.00345 2.49053 R11 2.56900 0.00000 0.00000 0.00091 0.00090 2.56991 R12 2.49326 0.00000 0.00000 0.00425 0.00424 2.49751 R13 2.46042 0.00000 0.00000 -0.00860 -0.00860 2.45181 R14 2.60680 0.00000 0.00000 0.00110 0.00110 2.60790 R15 2.19099 0.00000 0.00000 -0.00217 -0.00217 2.18881 R16 2.04192 0.00000 0.00000 0.00219 0.00219 2.04412 R17 2.04204 0.00000 0.00000 -0.00319 -0.00319 2.03886 R18 2.93601 0.00000 0.00000 0.02019 0.02019 2.95620 R19 2.06136 0.00000 0.00000 0.00269 0.00269 2.06405 R20 2.06084 0.00000 0.00000 0.00635 0.00635 2.06720 R21 2.95600 0.00000 0.00000 -0.01856 -0.01856 2.93744 R22 2.88414 0.00000 0.00000 0.01955 0.01955 2.90368 R23 2.90151 0.00000 0.00000 -0.00649 -0.00649 2.89501 R24 2.84635 0.00000 0.00000 -0.00334 -0.00334 2.84301 R25 2.06456 0.00000 0.00000 0.00186 0.00186 2.06642 R26 2.06323 0.00000 0.00000 -0.00620 -0.00620 2.05703 R27 2.06469 0.00000 0.00000 0.00835 0.00835 2.07304 R28 2.06416 0.00000 0.00000 0.00909 0.00909 2.07325 R29 2.58123 0.00000 0.00000 -0.00217 -0.00217 2.57906 R30 2.04029 0.00000 0.00000 -0.00089 -0.00089 2.03940 R31 2.78695 0.00000 0.00000 -0.00280 -0.00280 2.78414 R32 2.71373 0.00000 0.00000 -0.00803 -0.00803 2.70571 R33 2.64506 0.00000 0.00000 -0.00327 -0.00327 2.64178 R34 2.64418 0.00000 0.00000 0.00474 0.00473 2.64892 R35 2.61835 0.00000 0.00000 -0.01362 -0.01362 2.60473 R36 2.04967 0.00000 0.00000 0.00521 0.00521 2.05489 R37 2.64415 0.00000 0.00000 -0.00930 -0.00929 2.63486 R38 2.04839 0.00000 0.00000 0.00064 0.00064 2.04903 R39 2.64306 0.00000 0.00000 -0.01683 -0.01682 2.62624 R40 2.61952 0.00000 0.00000 -0.01546 -0.01546 2.60406 R41 2.04848 0.00000 0.00000 0.00087 0.00087 2.04935 R42 2.04768 0.00000 0.00000 0.00875 0.00875 2.05643 R43 2.63338 0.00000 0.00000 0.00584 0.00585 2.63923 R44 2.63562 0.00000 0.00000 0.01760 0.01760 2.65322 R45 2.61835 0.00000 0.00000 -0.00314 -0.00313 2.61522 R46 2.04399 0.00000 0.00000 -0.00426 -0.00426 2.03973 R47 2.61772 0.00000 0.00000 -0.00329 -0.00329 2.61443 R48 2.62742 0.00000 0.00000 -0.00345 -0.00346 2.62396 R49 2.04690 0.00000 0.00000 -0.00049 -0.00049 2.04640 R50 2.61559 0.00000 0.00000 0.00562 0.00561 2.62120 R51 2.04748 0.00000 0.00000 0.00154 0.00154 2.04902 A1 1.56240 0.00000 0.00000 0.01155 0.01153 1.57394 A2 1.86624 0.00000 0.00000 -0.01394 -0.01394 1.85230 A3 1.91282 0.00000 0.00000 -0.00472 -0.00472 1.90809 A4 2.10773 0.00000 0.00000 0.01581 0.01580 2.12353 A5 2.26041 0.00000 0.00000 -0.01152 -0.01152 2.24889 A6 1.78667 0.00000 0.00000 0.01276 0.01275 1.79942 A7 1.78515 0.00000 0.00000 0.01079 0.01077 1.79591 A8 1.95873 0.00000 0.00000 0.00635 0.00634 1.96507 A9 2.01091 0.00000 0.00000 -0.01581 -0.01583 1.99508 A10 2.12208 0.00000 0.00000 0.01202 0.01203 2.13411 A11 2.15017 0.00000 0.00000 0.00382 0.00382 2.15399 A12 1.92920 0.00000 0.00000 -0.00294 -0.00303 1.92617 A13 2.14409 0.00000 0.00000 -0.00070 -0.00078 2.14332 A14 2.20988 0.00000 0.00000 0.00373 0.00366 2.21354 A15 1.95482 0.00000 0.00000 -0.01377 -0.01378 1.94104 A16 1.90521 0.00000 0.00000 0.01297 0.01299 1.91819 A17 1.85636 0.00000 0.00000 -0.01055 -0.01053 1.84583 A18 1.92897 0.00000 0.00000 -0.00088 -0.00086 1.92812 A19 1.91795 0.00000 0.00000 0.00861 0.00851 1.92647 A20 1.89844 0.00000 0.00000 0.00380 0.00381 1.90225 A21 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0.00728 0.00000 0.00000 -0.00280 -0.00280 0.00448 D86 3.13877 0.00000 0.00000 0.00212 0.00212 3.14090 D87 -3.11428 0.00000 0.00000 -0.00210 -0.00211 -3.11638 D88 0.01722 0.00000 0.00000 0.00282 0.00281 0.02003 D89 3.13985 0.00000 0.00000 0.00207 0.00209 -3.14125 D90 0.00181 0.00000 0.00000 0.00156 0.00157 0.00338 D91 0.00831 0.00000 0.00000 -0.00278 -0.00278 0.00553 D92 -3.12973 0.00000 0.00000 -0.00329 -0.00330 -3.13303 D93 3.13979 0.00000 0.00000 0.00024 0.00024 3.14003 D94 0.00055 0.00000 0.00000 0.00244 0.00245 0.00299 D95 -0.00536 0.00000 0.00000 0.00079 0.00080 -0.00457 D96 3.13858 0.00000 0.00000 0.00300 0.00300 3.14158 D97 -0.00013 0.00000 0.00000 -0.00196 -0.00196 -0.00208 D98 -3.13637 0.00000 0.00000 0.00210 0.00209 -3.13428 D99 3.13910 0.00000 0.00000 -0.00416 -0.00415 3.13495 D100 0.00286 0.00000 0.00000 -0.00011 -0.00011 0.00275 D101 -3.10716 0.00000 0.00000 -0.00478 -0.00477 -3.11193 D102 0.02516 0.00000 0.00000 -0.00519 -0.00518 0.01998 D103 0.00085 0.00000 0.00000 -0.00056 -0.00057 0.00028 D104 3.13316 0.00000 0.00000 -0.00097 -0.00097 3.13219 D105 -0.02554 0.00000 0.00000 0.00402 0.00400 -0.02154 D106 3.10529 0.00000 0.00000 0.00595 0.00594 3.11123 D107 -3.13267 0.00000 0.00000 -0.00042 -0.00043 -3.13310 D108 -0.00185 0.00000 0.00000 0.00151 0.00152 -0.00033 D109 3.14048 0.00000 0.00000 -0.00324 -0.00325 3.13723 D110 0.00073 0.00000 0.00000 0.00213 0.00215 0.00288 D111 0.00824 0.00000 0.00000 -0.00288 -0.00289 0.00535 D112 -3.13151 0.00000 0.00000 0.00250 0.00251 -3.12900 D113 -3.14110 0.00000 0.00000 0.00092 0.00090 -3.14020 D114 -0.00087 0.00000 0.00000 0.00675 0.00674 0.00587 D115 -0.00136 0.00000 0.00000 -0.00446 -0.00446 -0.00582 D116 3.13887 0.00000 0.00000 0.00138 0.00137 3.14024 D117 0.00039 0.00000 0.00000 0.00520 0.00517 0.00556 D118 3.14130 0.00000 0.00000 0.00627 0.00624 -3.13564 D119 -3.13983 0.00000 0.00000 -0.00071 -0.00072 -3.14055 D120 0.00108 0.00000 0.00000 0.00036 0.00035 0.00143 D121 3.13226 0.00000 0.00000 -0.00190 -0.00192 3.13034 D122 0.00124 0.00000 0.00000 -0.00390 -0.00391 -0.00267 D123 -0.00867 0.00000 0.00000 -0.00295 -0.00297 -0.01164 D124 -3.13969 0.00000 0.00000 -0.00494 -0.00496 3.13853 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.155297 0.000006 NO RMS Displacement 0.051255 0.000004 NO Predicted change in Energy=-2.320476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.987841 7.903000 6.666270 2 9 0 -2.052747 10.785802 2.805957 3 9 0 2.371459 9.502877 -0.040937 4 8 0 1.092701 8.451287 4.491146 5 7 0 1.141614 11.212020 5.087417 6 7 0 2.171754 10.967955 5.932449 7 7 0 2.751845 12.534215 4.425018 8 7 0 -0.509588 7.361164 6.521139 9 7 0 3.761409 4.213241 11.935666 10 6 0 3.110505 11.787563 5.503581 11 6 0 1.507638 12.149305 4.200323 12 6 0 -0.098977 10.447700 5.151525 13 6 0 -0.046723 9.203314 4.204962 14 6 0 -1.319961 8.332104 4.394974 15 6 0 -1.288815 7.105470 3.477727 16 6 0 -1.476651 7.860795 5.815083 17 6 0 -2.234173 7.218147 8.049274 18 6 0 -0.911784 7.000737 7.791117 19 6 0 2.969243 4.694390 11.241003 20 6 0 0.083126 6.418614 8.708677 21 6 0 -0.132549 6.372765 10.089151 22 6 0 0.809956 5.807312 10.920918 23 6 0 1.985399 5.283839 10.383886 24 6 0 2.216411 5.331412 9.014301 25 6 0 1.272889 5.895650 8.183449 26 6 0 0.056879 9.665148 2.743114 27 6 0 1.182580 9.356492 1.976256 28 6 0 1.274281 9.810761 0.672245 29 6 0 0.292685 10.575585 0.067615 30 6 0 -0.836766 10.890847 0.811250 31 6 0 -0.934797 10.438548 2.118845 32 1 0 4.080424 11.853648 5.977886 33 1 0 0.853832 12.499606 3.416814 34 1 0 0.939383 8.049449 5.367691 35 1 0 -2.184953 8.951756 4.142847 36 1 0 -2.797642 6.992518 8.941613 37 1 0 -1.033355 6.798026 10.525203 38 1 0 0.638958 5.774405 11.991146 39 1 0 3.132353 4.922810 8.601783 40 1 0 1.446573 5.928879 7.109695 41 1 0 1.982058 8.772060 2.405595 42 1 0 0.408181 10.910080 -0.955844 43 1 0 -1.640855 11.482459 0.388015 44 1 0 -0.944588 11.088956 4.893193 45 1 0 -0.198556 10.129806 6.193482 46 1 0 -0.397159 6.516696 3.685570 47 1 0 -2.172978 6.476387 3.638758 48 1 0 -1.272042 7.407408 2.423111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907847 0.000000 3 F 8.733174 5.415192 0.000000 4 O 4.656458 4.264231 4.825022 0.000000 5 N 5.522208 3.948502 5.543798 2.824815 0.000000 6 N 6.045979 5.258759 6.153671 3.094403 1.354561 7 N 7.708135 5.363060 5.410957 4.407656 2.186279 8 N 2.540942 5.283188 7.479854 2.806523 4.428444 9 N 9.323800 12.663119 13.166292 8.972398 10.136309 10 C 7.323353 5.910997 6.042156 4.028312 2.093078 11 C 6.657427 4.059526 5.073269 3.732572 1.341422 12 C 4.137086 3.071356 5.827299 2.416995 1.458547 13 C 4.049571 2.913008 4.895406 1.394895 2.495150 14 C 2.850392 3.013732 5.888515 2.417518 3.851330 15 C 3.699939 3.818339 5.614817 2.917166 5.036054 16 C 1.734933 4.235846 7.197038 2.950095 4.314570 17 C 1.717480 6.344560 9.585580 5.024838 6.009954 18 C 2.527720 6.362416 8.853331 4.124544 5.409375 19 C 8.167631 11.553168 12.278479 7.949607 9.148024 20 C 3.975634 7.646985 9.555359 4.789423 6.100054 21 C 4.712793 8.729660 10.894326 6.095831 7.075254 22 C 6.075953 9.941480 11.672950 6.957910 7.959309 23 C 6.738975 10.198197 11.252833 6.749372 7.994241 24 C 6.261833 9.301592 9.971083 5.608500 7.152422 25 C 4.948242 7.993176 9.047623 4.494091 6.153571 26 C 5.269405 2.389632 3.624162 2.366854 3.010850 27 C 6.442149 3.632998 2.346045 2.674350 3.622704 28 C 7.598261 4.070939 1.344329 4.057727 4.634099 29 C 7.838801 3.611615 2.341749 4.971951 5.130706 30 C 6.916329 2.338482 3.597971 4.818291 4.722578 31 C 5.596701 1.357395 4.058506 3.699698 3.704344 32 H 8.126614 6.986933 6.683780 4.765810 3.137073 33 H 6.815144 3.429063 4.820749 4.195252 2.128758 34 H 4.138942 4.796140 5.780705 0.976377 3.181400 35 H 2.848189 2.273429 6.210369 3.333887 4.131230 36 H 2.458117 7.251907 10.663382 6.088468 6.940948 37 H 4.464566 8.748045 11.425949 6.607816 7.333714 38 H 6.785197 10.804031 12.715112 7.976314 8.802374 39 H 7.077041 9.739175 9.810840 5.788580 7.474488 40 H 4.874197 7.372726 8.047385 3.653021 5.665172 41 H 6.603673 4.527151 2.582876 2.289841 3.721816 42 H 8.869730 4.496972 2.582970 6.015308 6.095087 43 H 7.351420 2.549790 4.494598 5.787574 5.468057 44 H 4.179593 2.382536 6.152841 3.357006 2.098835 45 H 3.600320 3.917102 6.772444 2.717116 2.047101 46 H 4.185456 4.662613 5.519908 2.571241 5.136055 47 H 3.444569 4.390794 6.584201 3.910429 5.959140 48 H 4.603692 3.488498 4.872127 3.310357 5.234437 6 7 8 9 10 6 N 0.000000 7 N 2.249893 0.000000 8 N 4.532670 6.464605 0.000000 9 N 9.175609 11.254673 7.580761 0.000000 10 C 1.317929 1.359936 5.808056 9.958201 0.000000 11 C 2.199295 1.321625 5.690491 11.309118 2.097265 12 C 2.456975 3.606735 3.401639 9.989776 3.495705 13 C 3.319610 4.356066 2.995403 9.958238 4.281688 14 C 4.637199 5.851345 2.473866 9.982355 5.726975 15 C 5.737594 6.833415 3.151973 10.266766 6.736475 16 C 4.793650 6.453937 1.297443 8.843273 6.046366 17 C 6.160698 8.139789 2.308645 7.751163 7.478348 18 C 5.357394 7.441248 1.380041 6.840041 6.657727 19 C 8.256776 10.390754 6.441355 1.158270 9.124202 20 C 5.724187 7.929209 2.454593 5.367206 6.947178 21 C 6.610882 8.852434 3.721531 4.820382 7.801595 22 C 7.305584 9.550857 4.849093 3.504548 8.390677 23 C 7.222133 9.416129 5.045894 2.590061 8.208634 24 C 6.424206 8.557369 4.215070 3.488797 7.403137 25 C 5.621676 7.770692 2.843980 4.806493 6.728533 26 C 4.042506 4.280559 4.461244 11.311492 4.631356 27 C 4.384831 4.307778 5.244114 11.501880 4.697768 28 C 5.460248 4.866590 6.587282 12.821183 5.533650 29 C 6.170991 5.373142 7.254249 13.905471 6.241693 30 C 5.940018 5.351458 6.720755 13.765402 6.197017 31 C 4.947172 4.827171 5.388070 12.537097 5.444332 32 H 2.104647 2.153995 6.445599 9.693954 1.081700 33 H 3.226653 2.149448 6.156244 12.234734 3.155024 34 H 3.217976 4.928161 1.975777 8.112868 4.325013 35 H 5.123342 6.106194 3.315586 10.887644 6.159163 36 H 7.039465 9.050240 3.351087 7.727218 8.349774 37 H 6.982437 9.189334 4.077252 5.626747 8.202667 38 H 8.125899 10.363668 5.810158 3.491420 9.184504 39 H 6.677715 8.690433 4.851636 3.466119 7.531545 40 H 5.225331 7.248564 2.494874 5.620666 6.298607 41 H 4.158922 4.338715 5.013644 10.713132 4.468128 42 H 7.110704 6.089683 8.327207 14.909153 7.056678 43 H 6.748440 6.058002 7.475297 14.675635 6.988385 44 H 3.287291 3.996445 4.090950 10.909551 4.159857 45 H 2.527647 4.196845 2.805260 9.146571 3.764838 46 H 5.609054 6.831804 2.960780 9.521748 6.587178 47 H 6.656718 7.846615 3.443519 10.448802 7.720191 48 H 6.070641 6.817877 4.168611 11.226177 6.919666 11 12 13 14 15 11 C 0.000000 12 C 2.526155 0.000000 13 C 3.330905 1.564356 0.000000 14 C 4.754391 2.557131 1.554428 0.000000 15 C 5.812278 3.922731 2.544133 1.531974 0.000000 16 C 5.468524 3.005058 2.537625 1.504458 2.463540 17 C 7.289163 4.835909 4.848149 3.928179 4.669629 18 C 6.727196 4.416973 4.296531 3.670550 4.331103 19 C 10.357761 8.921675 8.884386 8.859929 9.176754 20 C 7.429355 5.377734 5.296684 4.923224 5.451314 21 C 8.410525 6.402059 6.530165 6.137801 6.751646 22 C 9.266825 7.459574 7.574351 7.314306 7.841629 23 C 9.251991 7.641183 7.594136 7.488951 7.857089 24 C 8.376181 6.816044 6.575951 6.545858 6.788780 25 C 7.418127 5.638770 5.339511 5.197281 5.492705 26 C 3.224779 2.537149 1.536562 2.530086 2.983706 27 C 3.584961 3.593809 2.549859 3.627986 3.664602 28 C 4.239172 4.728159 3.820227 4.772340 4.664632 29 C 4.586064 5.100579 4.372181 5.134187 5.115829 30 C 4.308801 4.424783 3.871591 4.429867 4.652260 31 C 3.636583 3.145764 2.581930 3.125095 3.616808 32 H 3.141078 4.486307 5.215446 6.638603 7.591095 33 H 1.078916 2.850857 3.506811 4.801067 5.804425 34 H 4.300521 2.622313 1.912001 2.476027 3.070493 35 H 4.884963 2.758003 2.153873 1.093502 2.157364 36 H 8.222392 5.795329 5.906864 4.964873 5.669512 37 H 8.665850 6.562743 6.834055 6.325761 7.058803 38 H 10.104003 8.316528 8.535352 8.251122 8.829855 39 H 8.615961 7.271188 6.910953 7.010252 7.111025 40 H 6.867450 5.161675 4.624859 4.560582 4.696584 41 H 3.853817 3.831267 2.745843 3.880015 3.824343 42 H 5.415768 6.145808 5.454714 6.185765 6.083700 43 H 4.989127 5.112646 4.722800 5.107194 5.369198 44 H 2.760041 1.092247 2.198970 2.826546 4.241485 45 H 3.310915 1.093913 2.199012 2.779193 4.208396 46 H 5.968209 4.206035 2.758711 2.156508 1.088533 47 H 6.785595 4.728771 3.503951 2.177886 1.097005 48 H 5.776738 4.250142 2.810992 2.178441 1.097116 16 17 18 19 20 16 C 0.000000 17 C 2.445085 0.000000 18 C 2.227888 1.364780 0.000000 19 C 7.696278 6.605454 5.681841 0.000000 20 C 3.589662 2.538492 1.473305 4.208954 0.000000 21 C 4.721070 3.048375 2.506494 3.710097 1.397972 22 C 5.959439 4.416279 3.766206 2.450218 2.407485 23 C 6.284939 5.195840 4.250160 1.431799 2.777172 24 C 5.501952 4.929376 3.750790 2.435314 2.413777 25 C 4.126854 3.750531 2.479503 3.697198 1.401746 26 C 3.878710 6.276309 5.789622 10.266664 6.791804 27 C 4.903592 7.288914 6.614269 10.524395 7.427343 28 C 6.149698 8.570382 7.959489 11.863760 8.803962 29 C 6.598032 9.020215 8.595509 12.907246 9.591260 30 C 5.884642 8.235924 7.991065 12.714618 9.122303 31 C 4.538787 6.872361 6.632778 11.465193 7.786008 32 H 6.844740 8.102632 7.194490 8.954892 7.278407 33 H 5.718515 7.673934 7.244963 11.252301 8.097917 34 H 2.464340 4.237146 3.224842 7.062049 3.815099 35 H 2.118552 4.274107 4.328661 9.750627 5.692784 36 H 3.503443 1.079202 2.209111 6.620086 2.946599 37 H 4.848838 2.783648 2.744285 4.578038 2.165699 38 H 6.853655 5.087006 4.642083 2.675700 3.390953 39 H 6.135175 5.862886 4.618441 2.654103 3.398035 40 H 3.735446 4.011597 2.678631 4.572767 2.157677 41 H 4.941425 7.214038 6.365198 9.780918 6.990958 42 H 7.661343 10.084867 9.671328 13.926841 10.662171 43 H 6.526598 8.788132 8.684659 13.605816 9.891817 44 H 3.399117 5.158200 5.011244 9.823606 6.117696 45 H 2.631563 4.008173 3.584997 8.065740 4.492048 46 H 2.739841 4.786289 4.165891 8.469830 5.046969 47 H 2.671675 4.472874 4.371228 9.349442 5.549542 48 H 3.428250 5.710974 5.395429 10.154023 6.505577 21 22 23 24 25 21 C 0.000000 22 C 1.378365 0.000000 23 C 2.399653 1.394308 0.000000 24 C 2.785199 2.416565 1.389746 0.000000 25 C 2.415490 2.777741 2.392468 1.378010 0.000000 26 C 8.052324 9.073395 9.016454 7.922917 6.729416 27 C 8.743641 9.630291 9.376527 8.173380 7.107379 28 C 10.123098 11.012652 10.738468 9.515360 8.470318 29 C 10.875463 11.865841 11.717222 10.547286 9.419626 30 C 10.343521 11.435008 11.447205 10.369148 9.151609 31 C 8.983316 10.097970 10.169045 9.141130 7.892479 32 H 8.043116 8.466859 8.183175 7.431952 6.945826 33 H 9.112146 10.054864 10.093950 9.196275 8.155284 34 H 5.123718 5.990180 5.822796 4.724011 3.560698 35 H 6.798683 8.049799 8.354401 7.497330 6.133753 36 H 2.967095 4.282187 5.279888 5.282545 4.283358 37 H 1.087400 2.129765 3.380178 3.872307 3.408350 38 H 2.137953 1.084302 2.153333 3.397971 3.862010 39 H 3.869654 3.399156 2.149822 1.084470 2.139866 40 H 3.401150 3.865939 3.380346 2.139426 1.088218 41 H 8.322572 9.092540 8.707515 7.454392 6.493093 42 H 11.952887 12.932793 12.756632 11.566979 10.460349 43 H 11.067791 12.212936 12.308129 11.275047 10.023529 44 H 7.063982 8.204124 8.510694 7.754015 6.535550 45 H 5.412573 6.484574 6.768496 6.067427 4.904406 46 H 6.410661 7.369573 7.215535 6.052356 4.837941 47 H 6.766214 7.897810 8.013178 7.033787 5.732841 48 H 7.819021 8.894254 8.859707 7.740985 6.476387 26 27 28 29 30 26 C 0.000000 27 C 1.396618 0.000000 28 C 2.406610 1.383913 0.000000 29 C 2.835983 2.433313 1.383496 0.000000 30 C 2.456225 2.790922 2.375379 1.388540 0.000000 31 C 1.404024 2.382113 2.714184 2.394376 1.387079 32 H 5.607334 5.535913 6.340163 7.135245 7.197213 33 H 3.020457 3.473105 3.865143 3.903061 3.497884 34 H 3.205885 3.642711 5.026092 5.906809 5.655918 35 H 2.737516 4.024700 4.974864 5.038157 4.083775 36 H 7.328890 8.363417 9.638750 10.056656 9.227394 37 H 8.364802 9.194598 10.558530 11.197745 10.542804 38 H 10.050014 10.650112 12.033841 12.858531 12.383288 39 H 8.140780 8.207116 9.498530 10.623069 10.586017 40 H 5.912527 6.178221 7.519272 8.515528 8.336976 41 H 2.148915 1.079378 2.141110 3.401886 3.870008 42 H 3.918617 3.407424 2.146928 1.082910 2.161685 43 H 3.425115 3.874794 3.372443 2.159549 1.084293 44 H 2.766407 4.004348 4.936959 5.008054 4.088170 45 H 3.490873 4.504503 5.723207 6.161679 5.473109 46 H 3.317699 3.671754 4.767044 5.480882 5.252444 47 H 3.992823 4.724266 5.639312 5.969588 5.409965 48 H 2.639284 3.166035 3.914767 4.246655 3.862888 31 32 33 34 35 31 C 0.000000 32 H 6.484378 0.000000 33 H 3.021900 4.169802 0.000000 34 H 4.446948 4.970956 4.859747 0.000000 35 H 2.805356 7.144460 4.727429 3.475037 0.000000 36 H 7.867368 8.928721 8.613053 5.277819 5.219402 37 H 9.161331 8.508122 9.305842 5.661951 6.833682 38 H 11.031467 9.217384 10.899251 7.009724 8.925572 39 H 9.433639 7.471291 9.459566 5.004431 8.024229 40 H 7.135588 6.581872 7.560632 2.790812 5.579243 41 H 3.371565 5.163389 4.023687 3.222321 4.518220 42 H 3.388162 7.902677 4.673899 6.960781 6.046158 43 H 2.141037 8.007339 4.053600 6.575740 4.560621 44 H 2.849585 5.197313 2.721019 3.607367 2.582470 45 H 4.152113 4.618201 3.799126 2.510920 3.088476 46 H 4.257300 7.333930 6.118205 2.639168 3.055295 47 H 4.420627 8.572718 6.744628 3.892368 2.526203 48 H 3.064983 7.813730 5.606895 3.738071 2.485138 36 37 38 39 40 36 H 0.000000 37 H 2.378717 0.000000 38 H 4.753280 2.448146 0.000000 39 H 6.289993 4.956723 4.293019 0.000000 40 H 4.743481 4.309426 4.950219 2.465838 0.000000 41 H 8.290466 8.883556 10.132751 7.384622 5.522588 42 H 11.116845 12.280125 13.930289 11.602445 9.536431 43 H 9.729428 11.183719 13.130578 11.544630 9.249618 44 H 6.050150 7.080925 9.007386 8.270214 6.103844 45 H 4.914270 5.528242 7.299579 6.633828 4.603659 46 H 5.797820 6.874916 8.402804 6.258360 3.933129 47 H 5.364408 6.987512 8.840936 7.429115 5.044632 48 H 6.707493 8.128482 9.892720 7.984228 5.616136 41 42 43 44 45 41 H 0.000000 42 H 4.283397 0.000000 43 H 4.954027 2.516370 0.000000 44 H 4.485689 6.006098 4.575616 0.000000 45 H 4.576750 7.217327 6.132972 1.779686 0.000000 46 H 3.519329 6.441516 6.089290 4.760630 4.402685 47 H 4.904602 6.886972 5.992599 4.935417 4.875698 48 H 3.528703 5.148708 4.569867 4.445484 4.772790 46 47 48 46 H 0.000000 47 H 1.776893 0.000000 48 H 1.775554 1.776593 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2315034 0.0724707 0.0651016 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.8996992831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3120.8574041819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.043641 0.008298 -0.019942 Rot= 0.999999 -0.000451 -0.000524 0.000862 Ang= -0.13 deg. B after Tr= -0.043642 0.008296 -0.019940 Rot= 0.999999 -0.000451 -0.000524 0.000862 Ang= -0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3514 705. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3666 3665. Error on total polarization charges = 0.00596 SCF Done: E(RwB97XD) = -1794.98526730 A.U. after 11 cycles NFock= 11 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 -0.004819390 0.002808040 -0.001337130 2 9 0.001880037 -0.001234382 0.001283355 3 9 -0.000155322 -0.000583402 0.001126247 4 8 0.003786208 -0.002818281 0.003213617 5 7 -0.004048714 -0.002394515 0.002258187 6 7 -0.004314238 -0.005615642 0.005383775 7 7 -0.000055487 0.004988044 -0.001694974 8 7 0.005251586 -0.000135556 0.001733420 9 7 0.002138314 -0.001108523 0.001596464 10 6 -0.006124049 0.000329801 -0.005965817 11 6 0.006713787 0.000277519 -0.001067839 12 6 0.007274942 -0.001021096 -0.001003423 13 6 -0.001137136 0.005928677 0.000193476 14 6 -0.007311552 -0.000404821 -0.001556358 15 6 -0.003997028 -0.001503068 -0.005506228 16 6 -0.002767465 0.002533945 0.002882773 17 6 0.001334860 0.000115393 -0.003339300 18 6 0.002536037 -0.000425923 0.000318585 19 6 -0.000369703 -0.000339291 0.001874517 20 6 0.000960732 -0.000307021 -0.003344497 21 6 -0.004907104 0.002984242 -0.002728735 22 6 0.000093769 -0.001194221 0.007079702 23 6 0.002497075 -0.001568696 0.004656908 24 6 0.005144072 -0.002059065 -0.004334130 25 6 -0.005255284 0.002992660 -0.006261576 26 6 -0.003499351 0.004443377 -0.000892921 27 6 -0.003733751 0.000941851 0.003094852 28 6 0.003981302 -0.000065065 -0.003396612 29 6 -0.001248856 -0.000336628 0.000760447 30 6 -0.000409714 -0.000648707 0.002272778 31 6 0.002418062 -0.001651588 0.001652738 32 1 -0.001144361 -0.000617155 -0.000293629 33 1 -0.000350004 0.001023735 -0.000829777 34 1 0.002563937 0.000067493 -0.003210954 35 1 -0.000315060 -0.001018083 0.000171001 36 1 -0.000101610 -0.000078232 0.000161168 37 1 0.001243122 -0.000591241 -0.001522802 38 1 0.000759254 -0.000210886 -0.000006636 39 1 -0.000042644 0.000086780 0.000501363 40 1 -0.001153121 0.000326511 0.003285036 41 1 0.001148564 -0.001111680 0.001196915 42 1 0.000377771 -0.000087551 -0.000015698 43 1 0.000114939 -0.000256282 0.001072070 44 1 0.001905864 0.000872741 0.000131666 45 1 -0.000798206 -0.000854229 -0.002421917 46 1 0.001645727 -0.001581481 -0.000162179 47 1 0.002200675 0.001908308 -0.000068468 48 1 0.000088513 -0.000806806 0.003060538 ------------------------------------------------------------------- Cartesian Forces: Max 0.007311552 RMS 0.002702660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009043959 RMS 0.002278824 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 99 100 101 102 103 104 105 107 108 109 110 111 112 55 ITU= 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 ITU= -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.06404045 RMS(Int)= 0.00051430 Iteration 2 RMS(Cart)= 0.00148654 RMS(Int)= 0.00003655 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00003655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27855 0.00017 0.00000 0.00092 0.00091 3.27946 R2 3.24557 0.00144 0.00000 0.00794 0.00794 3.25351 R3 2.56510 -0.00121 0.00000 -0.00671 -0.00671 2.55839 R4 2.54041 -0.00059 0.00000 -0.00327 -0.00327 2.53715 R5 2.63597 0.00667 0.00000 0.03688 0.03688 2.67285 R6 1.84509 -0.00331 0.00000 -0.01832 -0.01832 1.82677 R7 2.55975 -0.00510 0.00000 -0.02817 -0.02815 2.53159 R8 2.53492 0.00509 0.00000 0.02812 0.02813 2.56305 R9 2.75625 -0.00888 0.00000 -0.04911 -0.04911 2.70715 R10 2.49053 0.00202 0.00000 0.01115 0.01116 2.50168 R11 2.56991 0.00033 0.00000 0.00181 0.00180 2.57171 R12 2.49751 -0.00436 0.00000 -0.02412 -0.02413 2.47338 R13 2.45181 0.00527 0.00000 0.02912 0.02911 2.48093 R14 2.60790 -0.00158 0.00000 -0.00875 -0.00874 2.59916 R15 2.18881 0.00288 0.00000 0.01592 0.01592 2.20474 R16 2.04412 -0.00119 0.00000 -0.00659 -0.00659 2.03753 R17 2.03886 0.00115 0.00000 0.00634 0.00634 2.04520 R18 2.95620 -0.00570 0.00000 -0.03152 -0.03152 2.92469 R19 2.06405 -0.00099 0.00000 -0.00550 -0.00550 2.05855 R20 2.06720 -0.00199 0.00000 -0.01098 -0.01098 2.05622 R21 2.93744 0.00363 0.00000 0.02006 0.02006 2.95750 R22 2.90368 -0.00788 0.00000 -0.04354 -0.04354 2.86014 R23 2.89501 0.00319 0.00000 0.01762 0.01762 2.91263 R24 2.84301 -0.00031 0.00000 -0.00174 -0.00174 2.84128 R25 2.06642 -0.00037 0.00000 -0.00203 -0.00203 2.06439 R26 2.05703 0.00217 0.00000 0.01201 0.01201 2.06904 R27 2.07304 -0.00288 0.00000 -0.01591 -0.01591 2.05713 R28 2.07325 -0.00316 0.00000 -0.01749 -0.01749 2.05576 R29 2.57906 0.00194 0.00000 0.01073 0.01074 2.58980 R30 2.03940 0.00020 0.00000 0.00112 0.00112 2.04052 R31 2.78414 0.00164 0.00000 0.00904 0.00904 2.79318 R32 2.70571 0.00389 0.00000 0.02150 0.02150 2.72721 R33 2.64178 0.00188 0.00000 0.01041 0.01036 2.65215 R34 2.64892 -0.00119 0.00000 -0.00656 -0.00662 2.64230 R35 2.60473 0.00792 0.00000 0.04381 0.04383 2.64856 R36 2.05489 -0.00187 0.00000 -0.01035 -0.01035 2.04454 R37 2.63486 0.00382 0.00000 0.02110 0.02117 2.65603 R38 2.04903 -0.00012 0.00000 -0.00066 -0.00066 2.04837 R39 2.62624 0.00875 0.00000 0.04836 0.04841 2.67465 R40 2.60406 0.00855 0.00000 0.04725 0.04724 2.65130 R41 2.04935 -0.00026 0.00000 -0.00144 -0.00144 2.04792 R42 2.05643 -0.00342 0.00000 -0.01888 -0.01888 2.03755 R43 2.63923 -0.00312 0.00000 -0.01723 -0.01719 2.62204 R44 2.65322 -0.00904 0.00000 -0.05000 -0.04999 2.60323 R45 2.61522 0.00055 0.00000 0.00306 0.00309 2.61831 R46 2.03973 0.00193 0.00000 0.01066 0.01066 2.05039 R47 2.61443 0.00141 0.00000 0.00778 0.00777 2.62220 R48 2.62396 0.00218 0.00000 0.01203 0.01199 2.63595 R49 2.04640 0.00003 0.00000 0.00016 0.00016 2.04656 R50 2.62120 -0.00273 0.00000 -0.01510 -0.01513 2.60607 R51 2.04902 -0.00064 0.00000 -0.00356 -0.00356 2.04546 A1 1.57394 -0.00430 0.00000 -0.02379 -0.02382 1.55012 A2 1.85230 0.00446 0.00000 0.02463 0.02463 1.87693 A3 1.90809 0.00288 0.00000 0.01594 0.01595 1.92404 A4 2.12353 -0.00453 0.00000 -0.02502 -0.02503 2.09850 A5 2.24889 0.00165 0.00000 0.00910 0.00910 2.25798 A6 1.79942 -0.00607 0.00000 -0.03356 -0.03353 1.76589 A7 1.79591 -0.00484 0.00000 -0.02674 -0.02678 1.76913 A8 1.96507 -0.00237 0.00000 -0.01308 -0.01307 1.95200 A9 1.99508 0.00691 0.00000 0.03822 0.03821 2.03328 A10 2.13411 -0.00402 0.00000 -0.02223 -0.02223 2.11189 A11 2.15399 -0.00289 0.00000 -0.01599 -0.01599 2.13800 A12 1.92617 0.00113 0.00000 0.00624 0.00622 1.93239 A13 2.14332 0.00011 0.00000 0.00061 0.00061 2.14392 A14 2.21354 -0.00122 0.00000 -0.00674 -0.00674 2.20680 A15 1.94104 0.00206 0.00000 0.01136 0.01137 1.95241 A16 1.91819 -0.00237 0.00000 -0.01312 -0.01312 1.90507 A17 1.84583 0.00105 0.00000 0.00583 0.00586 1.85169 A18 1.92812 0.00069 0.00000 0.00382 0.00385 1.93196 A19 1.92647 -0.00193 0.00000 -0.01064 -0.01067 1.91580 A20 1.90225 0.00046 0.00000 0.00253 0.00254 1.90479 A21 1.90922 0.00184 0.00000 0.01016 0.01016 1.91938 A22 1.91967 0.00135 0.00000 0.00746 0.00750 1.92717 A23 1.87775 -0.00207 0.00000 -0.01147 -0.01149 1.86625 A24 1.92251 -0.00236 0.00000 -0.01303 -0.01301 1.90950 A25 1.91646 -0.00120 0.00000 -0.00662 -0.00657 1.90990 A26 1.91769 0.00246 0.00000 0.01362 0.01358 1.93128 A27 1.93791 0.00201 0.00000 0.01113 0.01128 1.94919 A28 1.95657 -0.00634 0.00000 -0.03503 -0.03507 1.92150 A29 1.87774 0.00191 0.00000 0.01059 0.01055 1.88829 A30 1.89278 0.00386 0.00000 0.02132 0.02143 1.91421 A31 1.90896 -0.00209 0.00000 -0.01154 -0.01164 1.89732 A32 1.88891 0.00058 0.00000 0.00319 0.00321 1.89212 A33 1.91284 0.00117 0.00000 0.00649 0.00649 1.91933 A34 1.93359 -0.00082 0.00000 -0.00451 -0.00451 1.92907 A35 1.93424 -0.00017 0.00000 -0.00092 -0.00092 1.93332 A36 1.89864 -0.00013 0.00000 -0.00070 -0.00069 1.89795 A37 1.89640 -0.00042 0.00000 -0.00234 -0.00234 1.89405 A38 1.88730 0.00035 0.00000 0.00193 0.00193 1.88923 A39 1.97318 0.00403 0.00000 0.02229 0.02227 1.99546 A40 2.14863 -0.00110 0.00000 -0.00610 -0.00609 2.14254 A41 2.16119 -0.00292 0.00000 -0.01615 -0.01614 2.14505 A42 1.91388 0.00461 0.00000 0.02547 0.02548 1.93936 A43 2.11774 -0.00229 0.00000 -0.01263 -0.01264 2.10510 A44 2.25106 -0.00231 0.00000 -0.01275 -0.01276 2.23830 A45 1.99858 -0.00196 0.00000 -0.01086 -0.01084 1.98774 A46 2.07089 0.00313 0.00000 0.01731 0.01730 2.08818 A47 2.21361 -0.00116 0.00000 -0.00644 -0.00645 2.20716 A48 2.12207 -0.00227 0.00000 -0.01255 -0.01249 2.10958 A49 2.07970 0.00268 0.00000 0.01481 0.01487 2.09457 A50 2.08141 -0.00041 0.00000 -0.00227 -0.00238 2.07904 A51 2.09885 0.00255 0.00000 0.01409 0.01406 2.11291 A52 2.10710 -0.00213 0.00000 -0.01180 -0.01178 2.09532 A53 2.07704 -0.00041 0.00000 -0.00228 -0.00227 2.07478 A54 2.09214 -0.00072 0.00000 -0.00399 -0.00391 2.08823 A55 2.09466 0.00114 0.00000 0.00632 0.00628 2.10094 A56 2.09638 -0.00042 0.00000 -0.00234 -0.00238 2.09400 A57 2.09818 -0.00048 0.00000 -0.00264 -0.00270 2.09548 A58 2.08268 0.00306 0.00000 0.01694 0.01688 2.09956 A59 2.10233 -0.00259 0.00000 -0.01430 -0.01419 2.08814 A60 2.08793 0.00044 0.00000 0.00244 0.00247 2.09039 A61 2.09713 -0.00066 0.00000 -0.00363 -0.00364 2.09348 A62 2.09812 0.00022 0.00000 0.00119 0.00118 2.09930 A63 2.10365 0.00073 0.00000 0.00403 0.00395 2.10761 A64 2.08724 -0.00113 0.00000 -0.00623 -0.00619 2.08105 A65 2.09225 0.00040 0.00000 0.00221 0.00225 2.09450 A66 2.10633 -0.00277 0.00000 -0.01531 -0.01534 2.09099 A67 2.14236 -0.00134 0.00000 -0.00743 -0.00746 2.13490 A68 2.03409 0.00411 0.00000 0.02271 0.02278 2.05687 A69 2.09237 -0.00014 0.00000 -0.00079 -0.00071 2.09166 A70 2.09239 -0.00045 0.00000 -0.00251 -0.00255 2.08984 A71 2.09839 0.00060 0.00000 0.00331 0.00326 2.10165 A72 2.07007 0.00032 0.00000 0.00175 0.00174 2.07181 A73 2.06442 0.00315 0.00000 0.01744 0.01743 2.08185 A74 2.14867 -0.00347 0.00000 -0.01918 -0.01917 2.12951 A75 2.05848 0.00031 0.00000 0.00174 0.00168 2.06015 A76 2.10380 -0.00054 0.00000 -0.00299 -0.00296 2.10084 A77 2.12090 0.00023 0.00000 0.00126 0.00129 2.12219 A78 2.08095 0.00001 0.00000 0.00004 -0.00004 2.08092 A79 2.11536 0.00090 0.00000 0.00498 0.00502 2.12038 A80 2.08687 -0.00091 0.00000 -0.00503 -0.00499 2.08189 A81 2.09159 -0.00251 0.00000 -0.01388 -0.01387 2.07772 A82 2.03978 0.00333 0.00000 0.01839 0.01840 2.05818 A83 2.15179 -0.00082 0.00000 -0.00452 -0.00453 2.14725 A84 3.13959 0.00040 0.00000 0.00223 0.00223 3.14181 A85 3.14735 -0.00025 0.00000 -0.00136 -0.00136 3.14600 D1 0.01020 -0.00070 0.00000 -0.00388 -0.00388 0.00632 D2 3.13182 -0.00031 0.00000 -0.00171 -0.00167 3.13015 D3 -0.00124 0.00059 0.00000 0.00328 0.00328 0.00204 D4 -3.11154 0.00013 0.00000 0.00074 0.00074 -3.11081 D5 1.21775 0.00041 0.00000 0.00226 0.00230 1.22005 D6 -0.89600 0.00130 0.00000 0.00720 0.00714 -0.88886 D7 -2.98441 -0.00120 0.00000 -0.00665 -0.00663 -2.99104 D8 0.00446 0.00006 0.00000 0.00032 0.00033 0.00478 D9 3.07399 0.00022 0.00000 0.00121 0.00118 3.07517 D10 0.00389 -0.00080 0.00000 -0.00443 -0.00448 -0.00059 D11 3.12760 0.00025 0.00000 0.00140 0.00135 3.12896 D12 -3.05894 -0.00065 0.00000 -0.00360 -0.00364 -3.06258 D13 0.06478 0.00040 0.00000 0.00223 0.00219 0.06697 D14 -1.59446 0.00022 0.00000 0.00120 0.00118 -1.59329 D15 2.54801 -0.00041 0.00000 -0.00227 -0.00224 2.54577 D16 0.49721 -0.00033 0.00000 -0.00184 -0.00180 0.49541 D17 1.45978 0.00038 0.00000 0.00212 0.00207 1.46184 D18 -0.68093 -0.00024 0.00000 -0.00135 -0.00135 -0.68229 D19 -2.73173 -0.00017 0.00000 -0.00092 -0.00091 -2.73264 D20 -0.01147 0.00066 0.00000 0.00366 0.00370 -0.00777 D21 3.12869 -0.00003 0.00000 -0.00019 -0.00018 3.12851 D22 0.01378 -0.00113 0.00000 -0.00623 -0.00628 0.00750 D23 -3.12637 -0.00042 0.00000 -0.00233 -0.00233 -3.12870 D24 -0.01014 0.00117 0.00000 0.00645 0.00634 -0.00379 D25 -3.13296 0.00004 0.00000 0.00023 0.00015 -3.13281 D26 -0.01620 0.00059 0.00000 0.00329 0.00332 -0.01289 D27 -3.13766 0.00017 0.00000 0.00096 0.00098 -3.13668 D28 0.01556 -0.00019 0.00000 -0.00104 -0.00103 0.01453 D29 -3.14063 -0.00012 0.00000 -0.00068 -0.00068 -3.14130 D30 0.93330 -0.00036 0.00000 -0.00197 -0.00200 0.93130 D31 3.04533 0.00100 0.00000 0.00554 0.00548 3.05081 D32 -1.12363 0.00178 0.00000 0.00983 0.00985 -1.11378 D33 3.06829 -0.00148 0.00000 -0.00821 -0.00821 3.06008 D34 -1.10287 -0.00013 0.00000 -0.00070 -0.00073 -1.10360 D35 1.01135 0.00065 0.00000 0.00359 0.00364 1.01499 D36 -1.10981 -0.00172 0.00000 -0.00951 -0.00950 -1.11931 D37 1.00222 -0.00036 0.00000 -0.00200 -0.00202 1.00020 D38 3.11645 0.00041 0.00000 0.00229 0.00234 3.11879 D39 -1.03456 0.00009 0.00000 0.00052 0.00054 -1.03402 D40 1.08555 0.00206 0.00000 0.01136 0.01131 1.09686 D41 -3.12291 0.00027 0.00000 0.00151 0.00143 -3.12147 D42 -3.14032 -0.00155 0.00000 -0.00855 -0.00850 3.13437 D43 -1.02020 0.00042 0.00000 0.00229 0.00227 -1.01793 D44 1.05452 -0.00137 0.00000 -0.00756 -0.00760 1.04692 D45 1.02938 -0.00013 0.00000 -0.00073 -0.00063 1.02875 D46 -3.13370 0.00183 0.00000 0.01011 0.01014 -3.12355 D47 -1.05897 0.00005 0.00000 0.00026 0.00027 -1.05870 D48 -0.04166 0.00072 0.00000 0.00399 0.00395 -0.03771 D49 3.13118 0.00084 0.00000 0.00464 0.00458 3.13576 D50 2.03473 0.00104 0.00000 0.00576 0.00581 2.04054 D51 -1.07562 0.00116 0.00000 0.00640 0.00644 -1.06918 D52 -2.13133 -0.00107 0.00000 -0.00594 -0.00593 -2.13726 D53 1.04150 -0.00096 0.00000 -0.00530 -0.00530 1.03621 D54 1.01377 -0.00209 0.00000 -0.01153 -0.01146 1.00231 D55 3.10903 -0.00200 0.00000 -0.01107 -0.01101 3.09803 D56 -1.07911 -0.00221 0.00000 -0.01222 -0.01215 -1.09127 D57 -1.14330 0.00192 0.00000 0.01060 0.01054 -1.13276 D58 0.95197 0.00200 0.00000 0.01106 0.01099 0.96296 D59 3.04700 0.00179 0.00000 0.00991 0.00985 3.05685 D60 3.08339 0.00019 0.00000 0.00104 0.00104 3.08442 D61 -1.10454 0.00027 0.00000 0.00150 0.00149 -1.10305 D62 0.99050 0.00006 0.00000 0.00035 0.00035 0.99085 D63 2.36628 -0.00070 0.00000 -0.00388 -0.00375 2.36252 D64 -0.79744 -0.00019 0.00000 -0.00102 -0.00091 -0.79835 D65 -1.77109 0.00036 0.00000 0.00199 0.00189 -1.76920 D66 1.34838 0.00088 0.00000 0.00484 0.00473 1.35311 D67 0.29815 0.00034 0.00000 0.00188 0.00188 0.30003 D68 -2.86557 0.00086 0.00000 0.00473 0.00472 -2.86085 D69 -0.00747 -0.00040 0.00000 -0.00219 -0.00220 -0.00967 D70 -3.13306 -0.00051 0.00000 -0.00281 -0.00281 -3.13587 D71 3.09974 0.00013 0.00000 0.00069 0.00069 3.10042 D72 -0.02585 0.00001 0.00000 0.00007 0.00007 -0.02578 D73 2.82809 0.00000 0.00000 0.00000 0.00000 2.82809 D74 -0.31611 0.00001 0.00000 0.00007 0.00007 -0.31604 D75 -0.33009 0.00007 0.00000 0.00040 0.00040 -0.32969 D76 2.80889 0.00008 0.00000 0.00047 0.00047 2.80935 D77 3.12800 0.00001 0.00000 0.00004 0.00004 3.12804 D78 -0.03468 0.00006 0.00000 0.00034 0.00034 -0.03434 D79 -0.01098 -0.00001 0.00000 -0.00005 -0.00005 -0.01103 D80 3.10952 0.00005 0.00000 0.00025 0.00025 3.10977 D81 -3.12924 -0.00007 0.00000 -0.00037 -0.00037 -3.12962 D82 0.00298 0.00006 0.00000 0.00032 0.00032 0.00330 D83 0.00980 -0.00006 0.00000 -0.00033 -0.00033 0.00948 D84 -3.14116 0.00007 0.00000 0.00037 0.00037 -3.14079 D85 0.00448 0.00005 0.00000 0.00028 0.00028 0.00476 D86 3.14090 -0.00006 0.00000 -0.00033 -0.00033 3.14057 D87 -3.11638 0.00002 0.00000 0.00011 0.00011 -3.11628 D88 0.02003 -0.00009 0.00000 -0.00050 -0.00050 0.01953 D89 -3.14125 -0.00005 0.00000 -0.00025 -0.00025 -3.14149 D90 0.00338 -0.00005 0.00000 -0.00028 -0.00027 0.00310 D91 0.00553 0.00006 0.00000 0.00033 0.00033 0.00586 D92 -3.13303 0.00006 0.00000 0.00031 0.00031 -3.13272 D93 3.14003 0.00000 0.00000 -0.00002 -0.00002 3.14001 D94 0.00299 -0.00005 0.00000 -0.00029 -0.00028 0.00271 D95 -0.00457 -0.00001 0.00000 -0.00003 -0.00003 -0.00460 D96 3.14158 -0.00005 0.00000 -0.00029 -0.00029 3.14129 D97 -0.00208 0.00006 0.00000 0.00032 0.00033 -0.00176 D98 -3.13428 -0.00006 0.00000 -0.00032 -0.00033 -3.13461 D99 3.13495 0.00010 0.00000 0.00058 0.00058 3.13553 D100 0.00275 -0.00001 0.00000 -0.00007 -0.00007 0.00268 D101 -3.11193 0.00002 0.00000 0.00012 0.00012 -3.11181 D102 0.01998 0.00013 0.00000 0.00072 0.00072 0.02069 D103 0.00028 -0.00017 0.00000 -0.00096 -0.00097 -0.00068 D104 3.13219 -0.00007 0.00000 -0.00036 -0.00037 3.13182 D105 -0.02154 0.00006 0.00000 0.00034 0.00033 -0.02122 D106 3.11123 -0.00007 0.00000 -0.00040 -0.00040 3.11082 D107 -3.13310 0.00028 0.00000 0.00157 0.00157 -3.13153 D108 -0.00033 0.00015 0.00000 0.00084 0.00084 0.00052 D109 3.13723 0.00018 0.00000 0.00101 0.00100 3.13823 D110 0.00288 0.00001 0.00000 0.00004 0.00003 0.00291 D111 0.00535 0.00008 0.00000 0.00045 0.00044 0.00579 D112 -3.12900 -0.00009 0.00000 -0.00052 -0.00053 -3.12953 D113 -3.14020 0.00003 0.00000 0.00015 0.00014 -3.14006 D114 0.00587 -0.00018 0.00000 -0.00100 -0.00100 0.00487 D115 -0.00582 0.00019 0.00000 0.00105 0.00105 -0.00478 D116 3.14024 -0.00002 0.00000 -0.00009 -0.00009 3.14015 D117 0.00556 -0.00020 0.00000 -0.00110 -0.00110 0.00446 D118 -3.13564 -0.00025 0.00000 -0.00139 -0.00139 -3.13703 D119 -3.14055 0.00001 0.00000 0.00005 0.00004 -3.14051 D120 0.00143 -0.00004 0.00000 -0.00025 -0.00025 0.00118 D121 3.13034 -0.00012 0.00000 -0.00066 -0.00066 3.12968 D122 -0.00267 0.00004 0.00000 0.00021 0.00021 -0.00246 D123 -0.01164 -0.00007 0.00000 -0.00037 -0.00037 -0.01201 D124 3.13853 0.00009 0.00000 0.00050 0.00050 3.13903 Item Value Threshold Converged? Maximum Force 0.009044 0.000002 NO RMS Force 0.002279 0.000001 NO Maximum Displacement 0.196025 0.000006 NO RMS Displacement 0.064373 0.000004 NO Predicted change in Energy=-3.156736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992920 7.953099 6.664830 2 9 0 -2.012738 10.787395 2.848202 3 9 0 2.423391 9.493838 0.021579 4 8 0 1.073465 8.402504 4.451666 5 7 0 1.090643 11.157388 5.092904 6 7 0 2.081978 10.879920 5.950203 7 7 0 2.705057 12.506213 4.474009 8 7 0 -0.496030 7.371233 6.465785 9 7 0 3.788009 4.237041 12.019792 10 6 0 3.019787 11.718569 5.538236 11 6 0 1.478376 12.124158 4.224234 12 6 0 -0.125789 10.401531 5.127641 13 6 0 -0.074040 9.182113 4.175986 14 6 0 -1.371854 8.326259 4.356388 15 6 0 -1.379546 7.099913 3.422784 16 6 0 -1.498987 7.875615 5.785158 17 6 0 -2.186527 7.270461 8.024214 18 6 0 -0.866262 7.030475 7.745858 19 6 0 3.004607 4.715586 11.299751 20 6 0 0.132929 6.445550 8.664676 21 6 0 -0.084443 6.432447 10.051135 22 6 0 0.852882 5.864432 10.924715 23 6 0 2.033398 5.302959 10.408400 24 6 0 2.264556 5.320646 9.012154 25 6 0 1.312053 5.892808 8.155533 26 6 0 0.053388 9.663861 2.746852 27 6 0 1.184338 9.343873 2.009436 28 6 0 1.317970 9.814108 0.712991 29 6 0 0.349932 10.608477 0.115217 30 6 0 -0.787172 10.926866 0.857729 31 6 0 -0.904910 10.450681 2.146613 32 1 0 3.976692 11.768027 6.032633 33 1 0 0.837145 12.496185 3.435735 34 1 0 0.938347 7.978528 5.309843 35 1 0 -2.231643 8.955579 4.115306 36 1 0 -2.726522 7.060063 8.935310 37 1 0 -0.977696 6.882294 10.463808 38 1 0 0.674114 5.861224 11.993819 39 1 0 3.173227 4.889384 8.608720 40 1 0 1.481295 5.902552 7.090717 41 1 0 1.962732 8.733524 2.455358 42 1 0 0.482371 10.962608 -0.899634 43 1 0 -1.578813 11.538929 0.445060 44 1 0 -0.959578 11.054266 4.871930 45 1 0 -0.240676 10.061951 6.154993 46 1 0 -0.493418 6.483885 3.607352 47 1 0 -2.268107 6.494956 3.594560 48 1 0 -1.374379 7.409035 2.379778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.853930 0.000000 3 F 8.708794 5.416856 0.000000 4 O 4.651403 4.217043 4.758044 0.000000 5 N 5.423459 3.847930 5.501087 2.828580 0.000000 6 N 5.901827 5.137867 6.098063 3.065991 1.339662 7 N 7.615608 5.277801 5.383111 4.416222 2.192873 8 N 2.571507 5.201680 7.386222 2.753818 4.328661 9 N 9.405621 12.675720 13.170164 9.055184 10.156218 10 C 7.183358 5.781841 5.978179 3.995634 2.057873 11 C 6.583823 3.983501 5.047173 3.750518 1.356307 12 C 4.071635 2.984177 5.778762 2.427192 1.432562 13 C 4.027987 2.845785 4.857307 1.414411 2.469603 14 C 2.845349 2.956780 5.878579 2.448362 3.823826 15 C 3.720452 3.785314 5.635726 2.961859 5.035299 16 C 1.735415 4.167507 7.156992 2.945050 4.237385 17 C 1.721682 6.260202 9.499312 4.967109 5.868613 18 C 2.557838 6.278208 8.749541 4.061613 5.281955 19 C 8.242228 11.552892 12.262409 8.013672 9.147951 20 C 4.005374 7.568810 9.446767 4.739592 5.989674 21 C 4.715790 8.635168 10.782084 6.047803 6.949096 22 C 6.107319 9.883188 11.598167 6.956352 7.879209 23 C 6.804516 10.178745 11.207213 6.783165 7.963518 24 C 6.330940 9.283044 9.913183 5.631571 7.127843 25 C 4.999979 7.948521 8.964580 4.480416 6.094630 26 C 5.249500 2.354034 3.615652 2.353290 2.968246 27 C 6.407529 3.606741 2.347194 2.619724 3.578462 28 C 7.580997 4.074314 1.342601 4.003761 4.586907 29 C 7.818128 3.617102 2.355933 4.918802 5.062344 30 C 6.887019 2.341676 3.613922 4.769775 4.638538 31 C 5.568840 1.353841 4.063116 3.663641 3.627988 32 H 7.970498 6.853869 6.611917 4.717512 3.096005 33 H 6.762846 3.374462 4.815260 4.224474 2.145425 34 H 4.158305 4.760075 5.698004 0.966685 3.189891 35 H 2.843340 2.238084 6.222352 3.367903 4.103808 36 H 2.454294 7.173240 10.578255 6.028691 6.791384 37 H 4.431702 8.620823 11.288388 6.531780 7.169453 38 H 6.798617 10.729802 12.632909 7.968792 8.708930 39 H 7.154469 9.739833 9.772525 5.833704 7.482378 40 H 4.940114 7.353156 7.984836 3.657961 5.635350 41 H 6.548832 4.491890 2.591055 2.210343 3.686774 42 H 8.851887 4.505834 2.602591 5.961538 6.026479 43 H 7.317336 2.555031 4.514352 5.737999 5.373456 44 H 4.119005 2.296920 6.115989 3.367748 2.064672 45 H 3.504574 3.821170 6.711094 2.716994 2.024951 46 H 4.213581 4.626536 5.515919 2.617077 5.153420 47 H 3.475355 4.364321 6.615863 3.942015 5.938393 48 H 4.612738 3.469905 4.932602 3.357326 5.242856 6 7 8 9 10 6 N 0.000000 7 N 2.283025 0.000000 8 N 4.384386 6.370413 0.000000 9 N 9.158510 11.246814 7.682652 0.000000 10 C 1.323833 1.360888 5.667509 9.928444 0.000000 11 C 2.211658 1.308854 5.613656 11.327477 2.065684 12 C 2.404101 3.587563 3.333229 10.040941 3.434797 13 C 3.267845 4.343022 2.949669 10.044624 4.226240 14 C 4.581527 5.840125 2.475621 10.103151 5.673716 15 C 5.714758 6.856905 3.180263 10.431117 6.720213 16 C 4.677221 6.390269 1.312850 8.947749 5.937052 17 C 5.962370 7.996540 2.301442 7.801370 7.285016 18 C 5.170563 7.310473 1.375417 6.908837 6.477129 19 C 8.213886 10.362160 6.532546 1.166697 9.068465 20 C 5.552549 7.804433 2.467306 5.430831 6.775936 21 C 6.425810 8.704957 3.729001 4.867372 7.612200 22 C 7.170187 9.442215 4.896128 3.530237 8.245033 23 C 7.140055 9.357082 5.120544 2.609871 8.114895 24 C 6.349363 8.510063 4.278988 3.541327 7.319283 25 C 5.507046 7.696181 2.882734 4.878977 6.611058 26 C 3.981889 4.253633 4.403234 11.374761 4.562146 27 C 4.323753 4.288018 5.154997 11.535426 4.632546 28 C 5.398894 4.828737 6.507909 12.847121 5.459501 29 C 6.092678 5.305383 7.178100 13.933215 6.145696 30 C 5.845299 5.269486 6.646622 13.794118 6.084971 31 C 4.855207 4.761706 5.320285 12.574278 5.339840 32 H 2.094151 2.142728 6.286865 9.622755 1.078212 33 H 3.237973 2.137103 6.101122 12.272208 3.128757 34 H 3.183713 4.931512 1.939704 8.194066 4.286311 35 H 5.067274 6.091525 3.323741 10.999169 6.102160 36 H 6.828166 8.891896 3.342226 7.740969 8.140139 37 H 6.761306 9.003823 4.056507 5.668368 7.976885 38 H 7.980895 10.238562 5.848805 3.512121 9.026917 39 H 6.644175 8.679349 4.920893 3.526886 7.489271 40 H 5.141575 7.207850 2.541137 5.691277 6.213149 41 H 4.103069 4.342716 4.897435 10.725129 4.419502 42 H 7.034618 6.016569 8.252554 14.935597 6.961044 43 H 6.643966 5.959833 7.402111 14.700162 6.864389 44 H 3.231739 3.961823 4.039800 10.959292 4.089084 45 H 2.470979 4.180606 2.720618 9.195420 3.708827 46 H 5.607739 6.873847 2.992997 9.702993 6.593394 47 H 6.610614 7.851179 3.485980 10.618816 7.682828 48 H 6.061467 6.856298 4.179519 11.386029 6.917849 11 12 13 14 15 11 C 0.000000 12 C 2.521296 0.000000 13 C 3.326853 1.547677 0.000000 14 C 4.750296 2.540524 1.565041 0.000000 15 C 5.835502 3.921623 2.570451 1.541298 0.000000 16 C 5.417683 2.949280 2.515322 1.503538 2.489335 17 C 7.171453 4.737127 4.788097 3.902736 4.674769 18 C 6.621538 4.332133 4.242776 3.663767 4.353993 19 C 10.357570 8.956802 8.954104 8.966642 9.324829 20 C 7.333099 5.312941 5.261175 4.935868 5.494835 21 C 8.294018 6.324249 6.486767 6.137922 6.786592 22 C 9.190857 7.426246 7.577040 7.358870 7.923959 23 C 9.223920 7.651401 7.637547 7.573832 7.979728 24 C 8.356436 6.827780 6.615775 6.628223 6.905529 25 C 7.369701 5.618194 5.345800 5.249623 5.576802 26 C 3.204109 2.498883 1.513520 2.532015 3.013970 27 C 3.566759 3.543765 2.510701 3.616329 3.688687 28 C 4.206054 4.681735 3.785425 4.766885 4.688969 29 C 4.522688 5.039199 4.324825 5.114743 5.122608 30 C 4.230789 4.352648 3.816221 4.398366 4.644996 31 C 3.577302 3.081553 2.533369 3.100695 3.616841 32 H 3.104628 4.417768 5.151943 6.577424 7.569140 33 H 1.082272 2.859609 3.515864 4.807865 5.833836 34 H 4.319308 2.652645 1.938859 2.523296 3.115378 35 H 4.880164 2.747766 2.170311 1.092429 2.156189 36 H 8.094471 5.694521 5.847215 4.940132 5.674846 37 H 8.511269 6.448679 6.755921 6.288162 7.055839 38 H 10.011874 8.270347 8.526814 8.282073 8.900253 39 H 8.627757 7.306516 6.972905 7.110007 7.246248 40 H 6.850191 5.164998 4.655131 4.635878 4.803313 41 H 3.854857 3.779584 2.703744 3.859953 3.843881 42 H 5.347453 6.083807 5.407557 6.165570 6.088550 43 H 4.896025 5.033042 4.662481 5.065823 5.348963 44 H 2.740037 1.089337 2.184827 2.806738 4.232411 45 H 3.306912 1.088102 2.172177 2.743569 4.187560 46 H 6.006762 4.218338 2.789203 2.174176 1.094887 47 H 6.791211 4.711814 3.517500 2.176539 1.088587 48 H 5.811421 4.250265 2.839199 2.179057 1.087862 16 17 18 19 20 16 C 0.000000 17 C 2.419152 0.000000 18 C 2.226869 1.370466 0.000000 19 C 7.789665 6.648640 5.742168 0.000000 20 C 3.605532 2.543727 1.478089 4.264145 0.000000 21 C 4.720405 3.037998 2.506627 3.748185 1.403456 22 C 5.999266 4.430331 3.797399 2.467878 2.442090 23 C 6.361656 5.230982 4.299008 1.443178 2.820969 24 C 5.577242 4.958825 3.785372 2.479290 2.435156 25 C 4.177577 3.762345 2.491421 3.759880 1.398243 26 C 3.852142 6.212579 5.724556 10.312479 6.736802 27 C 4.859227 7.199953 6.516387 10.537759 7.334709 28 C 6.117179 8.497389 7.872782 11.870938 8.716697 29 C 6.560127 8.951436 8.515157 12.917712 9.511588 30 C 5.839210 8.166150 7.914192 12.727663 9.048602 31 C 4.496988 6.804596 6.561314 11.487192 7.720319 32 H 6.722735 7.885415 6.988114 8.855755 7.073254 33 H 5.685681 7.583200 7.166082 11.272904 8.027947 34 H 2.485379 4.199287 3.176411 7.127077 3.775398 35 H 2.119319 4.256903 4.330266 9.849473 5.708609 36 H 3.477848 1.079795 2.208221 6.628197 2.937232 37 H 4.811257 2.750194 2.724266 4.610007 2.158960 38 H 6.879506 5.091854 4.667448 2.688014 3.423084 39 H 6.222512 5.893907 4.652556 2.701905 3.415874 40 H 3.805199 4.024364 2.685599 4.630911 2.142495 41 H 4.879249 7.097116 6.236423 9.769985 6.865758 42 H 7.625073 10.019482 9.592967 13.935995 10.583098 43 H 6.476333 8.719673 8.610199 13.615802 9.820115 44 H 3.350935 5.075379 4.945610 9.859539 6.067846 45 H 2.549547 3.882363 3.480238 8.098396 4.417743 46 H 2.773250 4.795204 4.191062 8.633428 5.096107 47 H 2.701201 4.497766 4.414208 9.504612 5.610125 48 H 3.439453 5.704248 5.403360 10.295441 6.534541 21 22 23 24 25 21 C 0.000000 22 C 1.401557 0.000000 23 C 2.426651 1.405508 0.000000 24 C 2.798818 2.438528 1.415362 0.000000 25 C 2.415516 2.807136 2.437964 1.403008 0.000000 26 C 7.988340 9.052751 9.035332 7.937682 6.712594 27 C 8.646104 9.575937 9.359085 8.148084 7.049870 28 C 10.030121 10.958812 10.717428 9.484900 8.412375 29 C 10.786583 11.815421 11.701803 10.525323 9.370693 30 C 10.257306 11.386932 11.436750 10.355549 9.110786 31 C 8.905101 10.058756 10.168078 9.137747 7.861059 32 H 7.817262 8.279076 8.044926 7.306003 6.791554 33 H 9.021183 10.003260 10.089181 9.199038 8.130597 34 H 5.090807 6.000292 5.861151 4.746607 3.547934 35 H 6.797847 8.089347 8.434171 7.576784 6.185611 36 H 2.935907 4.266075 5.283394 5.286052 4.275585 37 H 1.081925 2.144642 3.400596 3.880495 3.398554 38 H 2.162343 1.083952 2.161682 3.422289 3.891067 39 H 3.882528 3.420316 2.170047 1.083711 2.162454 40 H 3.390633 3.885344 3.416336 2.155002 1.078226 41 H 8.196444 9.010741 8.661676 7.397999 6.401956 42 H 11.864357 12.881922 12.740053 11.543459 10.410922 43 H 10.981164 12.162904 12.296484 11.262043 9.984347 44 H 6.996516 8.176527 8.525722 7.772444 6.525565 45 H 5.327066 6.447115 6.775758 6.076145 4.878000 46 H 6.456953 7.465926 7.350758 6.178303 4.929001 47 H 6.816132 7.991828 8.145687 7.160612 5.829460 48 H 7.840112 8.964510 8.972584 7.848033 6.547916 26 27 28 29 30 26 C 0.000000 27 C 1.387524 0.000000 28 C 2.399653 1.385550 0.000000 29 C 2.811715 2.425598 1.387608 0.000000 30 C 2.422913 2.778336 2.385541 1.394884 0.000000 31 C 1.377572 2.368290 2.720606 2.392927 1.379071 32 H 5.533190 5.464419 6.259808 7.036602 7.083896 33 H 3.018425 3.477347 3.852021 3.850540 3.427431 34 H 3.192557 3.580134 4.964324 5.852093 5.611722 35 H 2.756029 4.031673 4.991249 5.039574 4.072380 36 H 7.266683 8.275164 9.568135 9.992490 9.162999 37 H 8.267506 9.066982 10.437627 11.078825 10.424568 38 H 10.017572 10.586646 11.970669 12.796198 12.321062 39 H 8.178663 8.206625 9.488805 10.621611 10.593102 40 H 5.920771 6.144126 7.483471 8.490189 8.321046 41 H 2.143850 1.085020 2.149238 3.404825 3.863307 42 H 3.894564 3.402316 2.148916 1.082992 2.168257 43 H 3.387949 3.860123 3.382033 2.166701 1.082410 44 H 2.734096 3.964302 4.901224 4.953773 4.019921 45 H 3.443890 4.442065 5.666233 6.093144 5.395159 46 H 3.339417 3.680724 4.769574 5.469781 5.233239 47 H 4.018695 4.748508 5.672756 5.990076 5.415279 48 H 2.693975 3.229208 3.976342 4.282279 3.877703 31 32 33 34 35 31 C 0.000000 32 H 6.377036 0.000000 33 H 2.980046 4.138943 0.000000 34 H 4.417596 4.910628 4.892008 0.000000 35 H 2.805584 7.080214 4.734466 3.525674 0.000000 36 H 7.803907 8.690428 8.514486 5.236302 5.202915 37 H 9.050658 8.249343 9.176232 5.606809 6.795173 38 H 10.978337 9.018486 10.830054 7.016291 8.949269 39 H 9.450822 7.389012 9.491073 5.041834 8.120180 40 H 7.129068 6.461451 7.566361 2.788545 5.653313 41 H 3.356683 5.105011 4.047925 3.125294 4.516361 42 H 3.386184 7.804826 4.612283 6.904364 6.045135 43 H 2.129252 7.882709 3.961986 6.532890 4.535481 44 H 2.791891 5.120884 2.714775 3.640611 2.568095 45 H 4.081596 4.551029 3.805464 2.538706 3.057504 46 H 4.247181 7.333896 6.160162 2.679997 3.064100 47 H 4.427485 8.529185 6.758888 3.927408 2.515388 48 H 3.086483 7.808849 5.646678 3.776016 2.477652 36 37 38 39 40 36 H 0.000000 37 H 2.329442 0.000000 38 H 4.728215 2.472244 0.000000 39 H 6.294883 4.964192 4.318442 0.000000 40 H 4.737940 4.287688 4.969271 2.488670 0.000000 41 H 8.171863 8.729744 10.044544 7.355716 5.452773 42 H 11.056807 12.161767 13.867300 11.598860 9.510401 43 H 9.667565 11.064398 13.064679 11.551782 9.235679 44 H 5.965468 6.976731 8.964259 8.309600 6.117273 45 H 4.787580 5.405488 7.250851 6.665656 4.597974 46 H 5.805676 6.885074 8.490210 6.403156 4.046143 47 H 5.390093 7.000126 8.922210 7.571511 5.160627 48 H 6.702617 8.110878 9.950971 8.113512 5.711156 41 42 43 44 45 41 H 0.000000 42 H 4.291417 0.000000 43 H 4.945112 2.527613 0.000000 44 H 4.445847 5.949670 4.496168 0.000000 45 H 4.506332 7.148548 6.047761 1.774193 0.000000 46 H 3.524293 6.428378 6.060663 4.764959 4.399649 47 H 4.920261 6.908171 5.986329 4.912355 4.836295 48 H 3.591141 5.179763 4.565189 4.435154 4.751368 46 47 48 46 H 0.000000 47 H 1.774770 0.000000 48 H 1.771703 1.763515 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337359 0.0729833 0.0656352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.8181765589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3130.7755452444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.66D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.056375 -0.003964 0.016938 Rot= 0.999999 0.000276 0.000844 -0.000976 Ang= 0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2403 611. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3577 1029. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98398085 A.U. after 12 cycles NFock= 12 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 0.006994037 -0.001811053 0.002092585 2 9 -0.002991586 0.001868789 -0.000563156 3 9 -0.000973397 0.000404117 -0.000083284 4 8 -0.004132380 0.007029466 -0.007145084 5 7 -0.004819325 0.008671301 -0.010474714 6 7 0.010677099 0.009640866 -0.004074774 7 7 0.004799412 -0.002708556 0.008103437 8 7 -0.009526811 0.004478008 -0.005752660 9 7 -0.011690143 0.007220152 -0.010639181 10 6 0.010989274 -0.001838851 0.007100358 11 6 -0.013734039 -0.007872157 -0.001820559 12 6 -0.004111775 -0.001766856 0.000425565 13 6 0.002793783 -0.008902401 0.005841830 14 6 0.000277133 -0.002783175 -0.002307020 15 6 0.004494094 0.001022029 0.003888349 16 6 0.007969700 -0.004275874 0.002277564 17 6 0.000871356 -0.001712622 0.002614777 18 6 -0.005336643 0.000544402 0.002091137 19 6 0.007692435 -0.004841125 0.006313525 20 6 -0.001351163 0.000213205 0.004562897 21 6 0.010557119 -0.005716991 0.004566356 22 6 -0.003397054 0.002495662 -0.011132601 23 6 -0.001380426 0.001814012 -0.009614407 24 6 -0.011391430 0.005382485 0.004693849 25 6 0.009015845 -0.005981375 0.012677861 26 6 0.007369311 -0.007358760 0.005617601 27 6 0.006723026 -0.002242253 -0.003889235 28 6 -0.001376979 0.001503040 0.000005376 29 6 -0.001380553 -0.000781727 0.002297041 30 6 0.003068393 0.001183998 -0.006519250 31 6 -0.007585761 0.005511353 -0.003660420 32 1 0.001954840 -0.000000196 0.000866307 33 1 -0.000367502 -0.000800531 0.001279370 34 1 -0.002319704 -0.001512985 0.004823030 35 1 0.000436114 0.000170838 0.000352424 36 1 -0.000042803 -0.000050685 0.000113682 37 1 -0.001309608 0.000658741 0.001154315 38 1 -0.000208454 0.000256532 -0.000156753 39 1 0.000072826 0.000075104 0.000004413 40 1 0.001418243 -0.000285147 -0.003731411 41 1 -0.002003458 0.001424432 -0.000961337 42 1 -0.000197435 0.000217092 -0.000038838 43 1 -0.000282782 0.000606981 -0.000648051 44 1 -0.001306766 -0.000289974 0.000053882 45 1 -0.001368900 -0.000411272 0.001502682 46 1 -0.001504742 0.001258379 -0.000233761 47 1 -0.002265273 -0.001218579 0.000852896 48 1 0.000182852 0.001512162 -0.002726610 ------------------------------------------------------------------- Cartesian Forces: Max 0.013734039 RMS 0.004848093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017376843 RMS 0.003546478 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 99 100 101 102 103 104 105 107 108 109 110 111 112 113 55 ITU= 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99998. Iteration 1 RMS(Cart)= 0.02580575 RMS(Int)= 0.00009810 Iteration 2 RMS(Cart)= 0.00021756 RMS(Int)= 0.00000001 Iteration 3 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 3.27946 -0.00082 -0.00056 0.00000 -0.00056 3.27890 R2 3.25351 -0.00269 -0.00530 0.00000 -0.00530 3.24821 R3 2.55839 0.00262 0.00413 0.00000 0.00413 2.56252 R4 2.53715 -0.00086 -0.00064 0.00000 -0.00064 2.53651 R5 2.67285 -0.00873 -0.02322 0.00000 -0.02322 2.64963 R6 1.82677 0.00527 0.01095 0.00000 0.01095 1.83772 R7 2.53159 0.01355 0.02317 0.00000 0.02317 2.55477 R8 2.56305 -0.00944 -0.01974 0.00000 -0.01974 2.54331 R9 2.70715 0.01073 0.02426 0.00000 0.02426 2.73141 R10 2.50168 -0.00360 -0.00771 0.00000 -0.00771 2.49397 R11 2.57171 -0.00131 -0.00270 0.00000 -0.00270 2.56900 R12 2.47338 0.01435 0.01989 0.00000 0.01989 2.49326 R13 2.48093 -0.01102 -0.02051 0.00000 -0.02051 2.46042 R14 2.59916 0.00396 0.00764 0.00000 0.00764 2.60680 R15 2.20474 -0.01738 -0.01375 0.00000 -0.01375 2.19099 R16 2.03753 0.00213 0.00440 0.00000 0.00440 2.04192 R17 2.04520 -0.00099 -0.00316 0.00000 -0.00316 2.04204 R18 2.92469 0.00379 0.01133 0.00000 0.01133 2.93601 R19 2.05855 0.00081 0.00281 0.00000 0.00281 2.06136 R20 2.05622 0.00169 0.00463 0.00000 0.00463 2.06084 R21 2.95750 0.00060 -0.00149 0.00000 -0.00149 2.95601 R22 2.86014 0.00875 0.02400 0.00000 0.02400 2.88414 R23 2.91263 -0.00313 -0.01112 0.00000 -0.01112 2.90151 R24 2.84128 0.00258 0.00508 0.00000 0.00508 2.84635 R25 2.06439 -0.00032 0.00017 0.00000 0.00017 2.06456 R26 2.06904 -0.00197 -0.00581 0.00000 -0.00581 2.06323 R27 2.05713 0.00266 0.00756 0.00000 0.00756 2.06469 R28 2.05576 0.00304 0.00840 0.00000 0.00840 2.06416 R29 2.58980 -0.00541 -0.00858 0.00000 -0.00858 2.58123 R30 2.04052 0.00013 -0.00023 0.00000 -0.00023 2.04029 R31 2.79318 -0.00265 -0.00624 0.00000 -0.00624 2.78695 R32 2.72721 -0.00633 -0.01348 0.00000 -0.01348 2.71373 R33 2.65215 -0.00478 -0.00709 0.00000 -0.00709 2.64506 R34 2.64230 -0.00022 0.00189 0.00000 0.00189 2.64419 R35 2.64856 -0.01517 -0.03020 0.00000 -0.03020 2.61835 R36 2.04454 0.00180 0.00513 0.00000 0.00513 2.04968 R37 2.65603 -0.00628 -0.01188 0.00000 -0.01188 2.64415 R38 2.04837 -0.00012 0.00002 0.00000 0.00002 2.04839 R39 2.67465 -0.01454 -0.03158 0.00000 -0.03158 2.64306 R40 2.65130 -0.01623 -0.03178 0.00000 -0.03178 2.61952 R41 2.04792 0.00003 0.00057 0.00000 0.00057 2.04848 R42 2.03755 0.00390 0.01013 0.00000 0.01013 2.04768 R43 2.62204 0.00583 0.01134 0.00000 0.01134 2.63338 R44 2.60323 0.01670 0.03238 0.00000 0.03238 2.63561 R45 2.61831 0.00070 0.00004 0.00000 0.00004 2.61835 R46 2.05039 -0.00263 -0.00640 0.00000 -0.00640 2.04399 R47 2.62220 -0.00129 -0.00448 0.00000 -0.00448 2.61772 R48 2.63595 -0.00389 -0.00853 0.00000 -0.00853 2.62742 R49 2.04656 0.00008 0.00034 0.00000 0.00034 2.04690 R50 2.60607 0.00493 0.00952 0.00000 0.00952 2.61559 R51 2.04546 0.00080 0.00202 0.00000 0.00202 2.04748 A1 1.55012 0.00504 0.01229 0.00000 0.01229 1.56240 A2 1.87693 -0.00325 -0.01070 0.00000 -0.01070 1.86624 A3 1.92404 -0.00608 -0.01123 0.00000 -0.01123 1.91282 A4 2.09850 0.00511 0.00923 0.00000 0.00923 2.10773 A5 2.25798 0.00097 0.00243 0.00000 0.00243 2.26041 A6 1.76589 0.01130 0.02078 0.00000 0.02078 1.78667 A7 1.76913 0.00796 0.01602 0.00000 0.01602 1.78515 A8 1.95200 0.00271 0.00673 0.00000 0.00673 1.95873 A9 2.03328 -0.01107 -0.02238 0.00000 -0.02238 2.01091 A10 2.11189 0.00555 0.01020 0.00000 0.01020 2.12208 A11 2.13800 0.00551 0.01217 0.00000 0.01217 2.15017 A12 1.93239 -0.00211 -0.00319 0.00000 -0.00319 1.92920 A13 2.14392 -0.00011 0.00017 0.00000 0.00017 2.14409 A14 2.20680 0.00223 0.00308 0.00000 0.00308 2.20988 A15 1.95241 0.00137 0.00241 0.00000 0.00241 1.95481 A16 1.90507 0.00014 0.00014 0.00000 0.00014 1.90521 A17 1.85169 0.00005 0.00467 0.00000 0.00467 1.85636 A18 1.93196 -0.00100 -0.00299 0.00000 -0.00299 1.92898 A19 1.91580 -0.00030 0.00215 0.00000 0.00215 1.91795 A20 1.90479 -0.00025 -0.00635 0.00000 -0.00635 1.89844 A21 1.91938 -0.00115 -0.00322 0.00000 -0.00322 1.91615 A22 1.92717 -0.00014 0.00210 0.00000 0.00210 1.92927 A23 1.86625 0.00025 0.00101 0.00000 0.00101 1.86726 A24 1.90950 0.00128 0.00690 0.00000 0.00690 1.91640 A25 1.90990 0.00041 -0.00285 0.00000 -0.00285 1.90704 A26 1.93128 -0.00069 -0.00422 0.00000 -0.00422 1.92706 A27 1.94919 -0.00200 -0.00671 0.00000 -0.00671 1.94248 A28 1.92150 0.00299 0.00566 0.00000 0.00566 1.92716 A29 1.88829 -0.00055 -0.00346 0.00000 -0.00346 1.88483 A30 1.91421 -0.00055 0.00123 0.00000 0.00123 1.91544 A31 1.89732 0.00108 0.00611 0.00000 0.00611 1.90344 A32 1.89212 -0.00098 -0.00278 0.00000 -0.00278 1.88934 A33 1.91933 -0.00003 0.00126 0.00000 0.00126 1.92059 A34 1.92907 -0.00050 -0.00150 0.00000 -0.00150 1.92757 A35 1.93332 -0.00083 -0.00518 0.00000 -0.00518 1.92814 A36 1.89795 0.00033 0.00182 0.00000 0.00182 1.89976 A37 1.89405 0.00038 0.00120 0.00000 0.00120 1.89525 A38 1.88923 0.00069 0.00257 0.00000 0.00257 1.89180 A39 1.99546 -0.00434 -0.01103 0.00000 -0.01103 1.98442 A40 2.14254 0.00028 -0.00010 0.00000 -0.00010 2.14244 A41 2.14505 0.00406 0.01120 0.00000 0.01120 2.15625 A42 1.93936 -0.00565 -0.01325 0.00000 -0.01325 1.92611 A43 2.10510 0.00286 0.00656 0.00000 0.00656 2.11165 A44 2.23830 0.00280 0.00686 0.00000 0.00686 2.24516 A45 1.98774 0.00225 0.00527 0.00000 0.00527 1.99300 A46 2.08818 -0.00190 -0.00653 0.00000 -0.00653 2.08165 A47 2.20716 -0.00035 0.00131 0.00000 0.00131 2.20847 A48 2.10958 0.00134 0.00455 0.00000 0.00455 2.11413 A49 2.09457 -0.00124 -0.00420 0.00000 -0.00420 2.09037 A50 2.07904 -0.00010 -0.00035 0.00000 -0.00035 2.07869 A51 2.11291 -0.00247 -0.00617 0.00000 -0.00617 2.10674 A52 2.09532 0.00175 0.00366 0.00000 0.00366 2.09897 A53 2.07478 0.00072 0.00252 0.00000 0.00252 2.07730 A54 2.08823 0.00017 0.00079 0.00000 0.00079 2.08902 A55 2.10094 -0.00042 -0.00008 0.00000 -0.00008 2.10087 A56 2.09400 0.00025 -0.00074 0.00000 -0.00074 2.09326 A57 2.09548 -0.00110 -0.00321 0.00000 -0.00321 2.09227 A58 2.09956 -0.00230 -0.00483 0.00000 -0.00483 2.09473 A59 2.08814 0.00340 0.00804 0.00000 0.00804 2.09618 A60 2.09039 -0.00026 -0.00063 0.00000 -0.00063 2.08977 A61 2.09348 0.00012 -0.00029 0.00000 -0.00029 2.09319 A62 2.09930 0.00014 0.00092 0.00000 0.00092 2.10022 A63 2.10761 -0.00074 -0.00169 0.00000 -0.00169 2.10591 A64 2.08105 0.00126 0.00277 0.00000 0.00277 2.08381 A65 2.09450 -0.00052 -0.00105 0.00000 -0.00105 2.09345 A66 2.09099 0.00163 0.00707 0.00000 0.00707 2.09806 A67 2.13490 0.00351 0.00523 0.00000 0.00523 2.14013 A68 2.05687 -0.00514 -0.01239 0.00000 -0.01239 2.04448 A69 2.09166 0.00044 0.00170 0.00000 0.00170 2.09335 A70 2.08984 -0.00039 -0.00228 0.00000 -0.00228 2.08756 A71 2.10165 -0.00005 0.00058 0.00000 0.00058 2.10223 A72 2.07181 -0.00078 -0.00099 0.00000 -0.00099 2.07082 A73 2.08185 -0.00232 -0.00612 0.00000 -0.00612 2.07573 A74 2.12951 0.00311 0.00712 0.00000 0.00712 2.13663 A75 2.06015 0.00197 0.00320 0.00000 0.00320 2.06336 A76 2.10084 -0.00070 -0.00100 0.00000 -0.00100 2.09984 A77 2.12219 -0.00127 -0.00220 0.00000 -0.00220 2.11998 A78 2.08092 0.00038 0.00024 0.00000 0.00024 2.08116 A79 2.12038 -0.00066 -0.00074 0.00000 -0.00074 2.11964 A80 2.08189 0.00028 0.00050 0.00000 0.00050 2.08239 A81 2.07772 0.00348 0.00702 0.00000 0.00702 2.08474 A82 2.05818 -0.00272 -0.00716 0.00000 -0.00716 2.05102 A83 2.14725 -0.00076 0.00013 0.00000 0.00013 2.14739 A84 3.14181 -0.00022 -0.00157 0.00000 -0.00157 3.14025 A85 3.14600 -0.00014 -0.00241 0.00000 -0.00241 3.14358 D1 0.00632 -0.00028 -0.00683 0.00000 -0.00683 -0.00050 D2 3.13015 -0.00019 -0.00123 0.00000 -0.00123 3.12892 D3 0.00204 0.00029 0.00631 0.00000 0.00631 0.00835 D4 -3.11081 0.00009 0.00008 0.00000 0.00008 -3.11072 D5 1.22005 0.00024 -0.00084 0.00000 -0.00084 1.21920 D6 -0.88886 -0.00052 -0.00871 0.00000 -0.00871 -0.89758 D7 -2.99104 0.00025 -0.00542 0.00000 -0.00542 -2.99646 D8 0.00478 0.00004 0.00163 0.00000 0.00163 0.00641 D9 3.07517 0.00011 0.00765 0.00000 0.00765 3.08282 D10 -0.00059 -0.00043 -0.00750 0.00000 -0.00750 -0.00809 D11 3.12896 0.00033 0.00892 0.00000 0.00892 3.13788 D12 -3.06258 -0.00068 -0.01448 0.00000 -0.01448 -3.07707 D13 0.06697 0.00008 0.00193 0.00000 0.00193 0.06890 D14 -1.59329 -0.00015 -0.01054 0.00000 -0.01054 -1.60383 D15 2.54577 0.00010 -0.00847 0.00000 -0.00847 2.53730 D16 0.49541 0.00029 -0.00361 0.00000 -0.00361 0.49180 D17 1.46184 -0.00033 -0.00371 0.00000 -0.00371 1.45814 D18 -0.68229 -0.00008 -0.00163 0.00000 -0.00163 -0.68392 D19 -2.73264 0.00011 0.00322 0.00000 0.00322 -2.72942 D20 -0.00777 0.00042 0.00485 0.00000 0.00485 -0.00292 D21 3.12851 0.00000 0.00334 0.00000 0.00334 3.13185 D22 0.00750 -0.00068 -0.00920 0.00000 -0.00920 -0.00170 D23 -3.12870 -0.00025 -0.00765 0.00000 -0.00765 -3.13635 D24 -0.00379 0.00060 0.00958 0.00000 0.00958 0.00578 D25 -3.13281 -0.00017 -0.00757 0.00000 -0.00757 -3.14038 D26 -0.01289 0.00021 0.00537 0.00000 0.00537 -0.00752 D27 -3.13668 0.00016 -0.00014 0.00000 -0.00014 -3.13683 D28 0.01453 0.00009 -0.00017 0.00000 -0.00017 0.01437 D29 -3.14130 0.00007 0.00279 0.00000 0.00279 -3.13851 D30 0.93130 0.00007 -0.00162 0.00000 -0.00162 0.92968 D31 3.05081 -0.00001 0.00336 0.00000 0.00336 3.05417 D32 -1.11378 0.00020 0.00070 0.00000 0.00070 -1.11308 D33 3.06008 0.00050 -0.00189 0.00000 -0.00189 3.05819 D34 -1.10360 0.00042 0.00309 0.00000 0.00309 -1.10051 D35 1.01499 0.00063 0.00043 0.00000 0.00043 1.01542 D36 -1.11931 -0.00064 -0.01030 0.00000 -0.01030 -1.12961 D37 1.00020 -0.00072 -0.00532 0.00000 -0.00532 0.99488 D38 3.11879 -0.00051 -0.00798 0.00000 -0.00798 3.11081 D39 -1.03402 -0.00017 0.00314 0.00000 0.00314 -1.03089 D40 1.09686 -0.00014 0.00406 0.00000 0.00406 1.10092 D41 -3.12147 0.00006 0.00185 0.00000 0.00185 -3.11962 D42 3.13437 0.00051 0.00130 0.00000 0.00130 3.13567 D43 -1.01793 0.00055 0.00222 0.00000 0.00222 -1.01571 D44 1.04692 0.00074 0.00001 0.00000 0.00001 1.04693 D45 1.02875 -0.00038 0.00306 0.00000 0.00306 1.03181 D46 -3.12355 -0.00035 0.00398 0.00000 0.00398 -3.11957 D47 -1.05870 -0.00015 0.00178 0.00000 0.00178 -1.05692 D48 -0.03771 0.00014 0.00323 0.00000 0.00323 -0.03447 D49 3.13576 0.00026 0.00684 0.00000 0.00684 -3.14059 D50 2.04054 -0.00086 -0.00158 0.00000 -0.00158 2.03896 D51 -1.06918 -0.00074 0.00203 0.00000 0.00203 -1.06715 D52 -2.13726 0.00055 0.00249 0.00000 0.00249 -2.13477 D53 1.03621 0.00068 0.00609 0.00000 0.00609 1.04230 D54 1.00231 0.00104 0.00048 0.00000 0.00048 1.00279 D55 3.09803 0.00111 0.00259 0.00000 0.00259 3.10062 D56 -1.09127 0.00111 0.00147 0.00000 0.00147 -1.08979 D57 -1.13276 -0.00103 -0.00303 0.00000 -0.00303 -1.13578 D58 0.96296 -0.00095 -0.00091 0.00000 -0.00091 0.96205 D59 3.05685 -0.00095 -0.00203 0.00000 -0.00203 3.05482 D60 3.08442 -0.00017 -0.00399 0.00000 -0.00399 3.08043 D61 -1.10305 -0.00009 -0.00187 0.00000 -0.00187 -1.10492 D62 0.99085 -0.00009 -0.00300 0.00000 -0.00300 0.98785 D63 2.36252 0.00031 0.00178 0.00000 0.00178 2.36431 D64 -0.79835 0.00032 0.00769 0.00000 0.00769 -0.79066 D65 -1.76920 -0.00057 -0.00205 0.00000 -0.00205 -1.77125 D66 1.35311 -0.00056 0.00386 0.00000 0.00386 1.35697 D67 0.30003 -0.00016 0.00439 0.00000 0.00439 0.30442 D68 -2.86085 -0.00014 0.01030 0.00000 0.01030 -2.85055 D69 -0.00967 -0.00023 -0.00478 0.00000 -0.00478 -0.01445 D70 -3.13587 -0.00020 -0.00792 0.00000 -0.00792 3.13940 D71 3.10042 -0.00003 0.00201 0.00000 0.00201 3.10243 D72 -0.02578 0.00001 -0.00113 0.00000 -0.00113 -0.02691 D73 2.82809 -0.00004 0.00223 0.00000 0.00223 2.83032 D74 -0.31604 0.00006 0.00572 0.00000 0.00572 -0.31032 D75 -0.32969 -0.00004 0.00561 0.00000 0.00561 -0.32408 D76 2.80935 0.00006 0.00910 0.00000 0.00910 2.81846 D77 3.12804 0.00004 0.00185 0.00000 0.00185 3.12989 D78 -0.03434 0.00003 0.00236 0.00000 0.00236 -0.03199 D79 -0.01103 -0.00006 -0.00161 0.00000 -0.00161 -0.01264 D80 3.10977 -0.00007 -0.00111 0.00000 -0.00111 3.10867 D81 -3.12962 -0.00009 -0.00387 0.00000 -0.00387 -3.13349 D82 0.00330 0.00000 -0.00052 0.00000 -0.00052 0.00278 D83 0.00948 0.00001 -0.00045 0.00000 -0.00045 0.00903 D84 -3.14079 0.00009 0.00291 0.00000 0.00291 -3.13789 D85 0.00476 0.00008 0.00252 0.00000 0.00252 0.00728 D86 3.14057 -0.00003 -0.00179 0.00000 -0.00179 3.13877 D87 -3.11628 0.00008 0.00200 0.00000 0.00200 -3.11428 D88 0.01953 -0.00003 -0.00231 0.00000 -0.00231 0.01722 D89 -3.14149 -0.00006 -0.00185 0.00000 -0.00185 3.13984 D90 0.00310 -0.00002 -0.00130 0.00000 -0.00130 0.00180 D91 0.00586 0.00006 0.00244 0.00000 0.00244 0.00830 D92 -3.13272 0.00009 0.00299 0.00000 0.00299 -3.12973 D93 3.14001 -0.00001 -0.00022 0.00000 -0.00022 3.13979 D94 0.00271 -0.00004 -0.00216 0.00000 -0.00216 0.00055 D95 -0.00460 -0.00004 -0.00076 0.00000 -0.00076 -0.00536 D96 3.14129 -0.00007 -0.00270 0.00000 -0.00270 3.13858 D97 -0.00176 0.00004 0.00163 0.00000 0.00163 -0.00013 D98 -3.13461 -0.00005 -0.00176 0.00000 -0.00176 -3.13637 D99 3.13553 0.00008 0.00357 0.00000 0.00357 3.13910 D100 0.00268 -0.00002 0.00018 0.00000 0.00018 0.00286 D101 -3.11181 0.00004 0.00465 0.00000 0.00465 -3.10716 D102 0.02069 0.00003 0.00446 0.00000 0.00446 0.02516 D103 -0.00068 0.00007 0.00153 0.00000 0.00153 0.00085 D104 3.13182 0.00006 0.00135 0.00000 0.00135 3.13317 D105 -0.02122 -0.00001 -0.00432 0.00000 -0.00432 -0.02554 D106 3.11082 -0.00008 -0.00554 0.00000 -0.00554 3.10529 D107 -3.13153 0.00000 -0.00115 0.00000 -0.00115 -3.13268 D108 0.00052 -0.00007 -0.00236 0.00000 -0.00236 -0.00185 D109 3.13823 0.00005 0.00225 0.00000 0.00225 3.14048 D110 0.00291 -0.00010 -0.00218 0.00000 -0.00218 0.00073 D111 0.00579 0.00007 0.00245 0.00000 0.00245 0.00824 D112 -3.12953 -0.00008 -0.00198 0.00000 -0.00198 -3.13151 D113 -3.14006 -0.00005 -0.00104 0.00000 -0.00104 -3.14111 D114 0.00487 -0.00015 -0.00574 0.00000 -0.00574 -0.00087 D115 -0.00478 0.00010 0.00342 0.00000 0.00342 -0.00136 D116 3.14015 0.00001 -0.00128 0.00000 -0.00128 3.13887 D117 0.00446 -0.00010 -0.00407 0.00000 -0.00407 0.00039 D118 -3.13703 -0.00010 -0.00485 0.00000 -0.00485 3.14130 D119 -3.14051 0.00000 0.00068 0.00000 0.00068 -3.13983 D120 0.00118 -0.00001 -0.00010 0.00000 -0.00010 0.00108 D121 3.12968 0.00005 0.00258 0.00000 0.00258 3.13226 D122 -0.00246 0.00009 0.00370 0.00000 0.00370 0.00124 D123 -0.01201 0.00005 0.00334 0.00000 0.00334 -0.00867 D124 3.13903 0.00009 0.00446 0.00000 0.00446 -3.13969 Item Value Threshold Converged? Maximum Force 0.017377 0.000002 NO RMS Force 0.003546 0.000001 NO Maximum Displacement 0.098445 0.000006 NO RMS Displacement 0.025814 0.000004 NO Predicted change in Energy=-3.613906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989295 7.925882 6.668438 2 9 0 -2.028058 10.802626 2.837282 3 9 0 2.391011 9.503370 -0.018456 4 8 0 1.075314 8.397808 4.446909 5 7 0 1.120167 11.156037 5.091852 6 7 0 2.129773 10.893227 5.951694 7 7 0 2.734221 12.507164 4.485923 8 7 0 -0.506307 7.357956 6.483820 9 7 0 3.780784 4.283944 11.991868 10 6 0 3.069083 11.727972 5.548398 11 6 0 1.502124 12.113159 4.226193 12 6 0 -0.106716 10.393201 5.136836 13 6 0 -0.065835 9.168234 4.182016 14 6 0 -1.361369 8.310776 4.364327 15 6 0 -1.360468 7.093234 3.428870 16 6 0 -1.492525 7.854236 5.793693 17 6 0 -2.206037 7.240150 8.036217 18 6 0 -0.887203 7.011787 7.763662 19 6 0 2.993729 4.748870 11.278677 20 6 0 0.112501 6.436671 8.682810 21 6 0 -0.104924 6.412604 10.065314 22 6 0 0.834160 5.857645 10.919688 23 6 0 2.016737 5.323085 10.396638 24 6 0 2.249654 5.351340 9.017809 25 6 0 1.301610 5.905107 8.171595 26 6 0 0.050716 9.656793 2.740811 27 6 0 1.176450 9.341436 1.982403 28 6 0 1.295279 9.822029 0.688295 29 6 0 0.327017 10.619303 0.100327 30 6 0 -0.801647 10.940785 0.845914 31 6 0 -0.918378 10.458479 2.138013 32 1 0 4.028787 11.781358 6.042040 33 1 0 0.858277 12.485104 3.442090 34 1 0 0.938904 7.978462 5.313663 35 1 0 -2.220433 8.942570 4.126741 36 1 0 -2.753950 7.027311 8.941859 37 1 0 -1.006077 6.846884 10.484565 38 1 0 0.661362 5.844253 11.989704 39 1 0 3.168035 4.938933 8.615843 40 1 0 1.476374 5.924404 7.102369 41 1 0 1.956649 8.728657 2.413356 42 1 0 0.456181 10.978442 -0.913377 43 1 0 -1.590949 11.560780 0.437827 44 1 0 -0.943676 11.046107 4.885624 45 1 0 -0.221443 10.056425 6.167719 46 1 0 -0.473953 6.482399 3.610606 47 1 0 -2.250574 6.482301 3.596845 48 1 0 -1.354446 7.413706 2.384650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886449 0.000000 3 F 8.726437 5.419547 0.000000 4 O 4.656065 4.243226 4.784643 0.000000 5 N 5.459597 3.888356 5.519203 2.832982 0.000000 6 N 5.960177 5.195703 6.135359 3.098932 1.351925 7 N 7.649192 5.320034 5.424942 4.431738 2.190403 8 N 2.553792 5.242014 7.434839 2.780615 4.359863 9 N 9.350753 12.650783 13.168969 9.009431 10.095284 10 C 7.239773 5.846988 6.033117 4.034648 2.081782 11 C 6.608380 4.013572 5.061439 3.746294 1.345860 12 C 4.091788 3.024423 5.797195 2.419667 1.445401 13 C 4.033899 2.886151 4.877743 1.402122 2.487119 14 C 2.847316 2.997609 5.891640 2.439635 3.844844 15 C 3.720373 3.815134 5.636169 2.944716 5.042363 16 C 1.735117 4.209532 7.182100 2.950100 4.268563 17 C 1.718878 6.304906 9.546348 4.999056 5.921746 18 C 2.540448 6.319908 8.804319 4.095531 5.323806 19 C 8.194161 11.537914 12.271664 7.979230 9.101583 20 C 3.987052 7.603536 9.503066 4.766122 6.015212 21 C 4.706206 8.672669 10.838124 6.074576 6.981141 22 C 6.080258 9.898001 11.634349 6.957546 7.881525 23 C 6.762720 10.174950 11.228937 6.763096 7.935233 24 C 6.292408 9.285164 9.945522 5.617221 7.098125 25 C 4.975427 7.970400 9.011727 4.487544 6.090156 26 C 5.259654 2.375614 3.621336 2.354913 2.986445 27 C 6.427763 3.624192 2.346234 2.640919 3.600642 28 C 7.597042 4.077289 1.342263 4.025416 4.604515 29 C 7.835337 3.615371 2.349359 4.938396 5.082567 30 C 6.912106 2.342801 3.606434 4.791334 4.665586 31 C 5.588156 1.356025 4.063822 3.681327 3.656148 32 H 8.031845 6.921977 6.678409 4.766116 3.123132 33 H 6.782303 3.395211 4.818235 4.214588 2.134648 34 H 4.155589 4.786568 5.732839 0.972482 3.190460 35 H 2.843417 2.271458 6.225959 3.355774 4.121951 36 H 2.455863 7.214276 10.624911 6.061856 6.846730 37 H 4.433984 8.670253 11.353879 6.571974 7.222954 38 H 6.780586 10.751059 12.671886 7.974067 8.718136 39 H 7.115262 9.735196 9.797395 5.807177 7.434020 40 H 4.912881 7.366754 8.021951 3.651033 5.615963 41 H 6.573623 4.512090 2.588929 2.240882 3.710285 42 H 8.869799 4.502199 2.592352 5.981276 6.044435 43 H 7.347677 2.554065 4.505234 5.760737 5.401289 44 H 4.135068 2.330423 6.127819 3.358909 2.077032 45 H 3.528589 3.861669 6.737918 2.719149 2.041213 46 H 4.214371 4.655925 5.523076 2.601619 5.155405 47 H 3.473372 4.392227 6.613740 3.931069 5.953213 48 H 4.613663 3.484740 4.916306 3.335431 5.240009 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441871 6.403667 0.000000 9 N 9.104514 11.182837 7.626749 0.000000 10 C 1.319754 1.359458 5.723239 9.871088 0.000000 11 C 2.204434 1.319379 5.634059 11.260311 2.086134 12 C 2.432263 3.600479 3.344660 9.971316 3.469394 13 C 3.305761 4.368195 2.961321 9.982312 4.271647 14 C 4.623512 5.865008 2.476135 10.041738 5.719105 15 C 5.743376 6.869823 3.183141 10.375429 6.752342 16 C 4.730906 6.420699 1.301997 8.886628 5.989513 17 C 6.040650 8.046873 2.304972 7.760693 7.359122 18 C 5.239365 7.352377 1.379461 6.863596 6.542323 19 C 8.177792 10.315036 6.484461 1.159420 9.030484 20 C 5.602613 7.831868 2.463179 5.388914 6.823766 21 C 6.480102 8.736934 3.725843 4.831308 7.663549 22 C 7.191431 9.445617 4.870802 3.508376 8.264768 23 C 7.127187 9.330719 5.081004 2.595464 8.101570 24 C 6.334662 8.484021 4.247698 3.511228 7.305458 25 C 5.522242 7.695694 2.868435 4.834146 6.626529 26 C 4.020076 4.286167 4.427757 11.329738 4.613336 27 C 4.367168 4.326210 5.198905 11.513044 4.689770 28 C 5.435735 4.868519 6.550227 12.830389 5.513584 29 C 6.128903 5.347158 7.216632 13.909494 6.199157 30 C 5.887654 5.310891 6.686543 13.767516 6.141300 31 C 4.901468 4.801173 5.354351 12.542147 5.398350 32 H 2.098379 2.150395 6.350490 9.574611 1.080539 33 H 3.232474 2.146914 6.115705 12.202409 3.146021 34 H 3.212648 4.941402 1.960339 8.143965 4.318749 35 H 5.104880 6.114240 3.317385 10.935155 6.144799 36 H 6.909208 8.944506 3.347116 7.715658 8.217026 37 H 6.837644 9.056065 4.064103 5.635128 8.049702 38 H 8.006618 10.246846 5.828337 3.487888 9.050176 39 H 6.605248 8.632644 4.888556 3.493139 7.450507 40 H 5.142002 7.194490 2.523628 5.648771 6.215541 41 H 4.151527 4.379185 4.951126 10.715916 4.479050 42 H 7.066638 6.056310 8.291731 14.913572 7.010249 43 H 6.685217 5.999151 7.442728 14.673231 6.918221 44 H 3.256680 3.977609 4.043263 10.887886 4.123887 45 H 2.505019 4.191719 2.731813 9.124696 3.742350 46 H 5.631650 6.881595 3.003831 9.653058 6.619983 47 H 6.647482 7.870045 3.484805 10.568182 7.721682 48 H 6.080350 6.861185 4.186363 11.334224 6.941888 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336620 1.553672 0.000000 14 C 4.762016 2.550965 1.564251 0.000000 15 C 5.833507 3.921585 2.559087 1.535412 0.000000 16 C 5.437224 2.966188 2.521812 1.506226 2.487760 17 C 7.212001 4.770250 4.811739 3.916947 4.686600 18 C 6.651809 4.352394 4.260645 3.669834 4.361312 19 C 10.305103 8.899070 8.902488 8.914162 9.277637 20 C 7.349490 5.317530 5.267863 4.932936 5.495871 21 C 8.317107 6.335224 6.496786 6.138645 6.788376 22 C 9.185886 7.409312 7.560834 7.335595 7.902875 23 C 9.189359 7.607934 7.598934 7.531711 7.942842 24 C 8.321092 6.784895 6.581418 6.591862 6.877748 25 C 7.358418 5.597869 5.332414 5.232015 5.567023 26 C 3.216625 2.511576 1.526219 2.538021 3.006111 27 C 3.580937 3.564151 2.532108 3.629924 3.685462 28 C 4.220046 4.699079 3.806070 4.780678 4.691488 29 C 4.542604 5.060204 4.349726 5.134359 5.134195 30 C 4.255363 4.381185 3.848757 4.428258 4.667717 31 C 3.599624 3.107409 2.563105 3.124955 3.631340 32 H 3.129124 4.455195 5.201350 6.626722 7.606000 33 H 1.080602 2.859971 3.521804 4.816884 5.830546 34 H 4.312253 2.637339 1.925015 2.510563 3.102126 35 H 4.890803 2.755435 2.167088 1.092520 2.155599 36 H 8.137415 5.728461 5.870743 4.953823 5.686755 37 H 8.555229 6.479462 6.781950 6.302898 7.068884 38 H 10.013898 8.261033 8.516904 8.265684 8.884572 39 H 8.574019 7.250967 6.928472 7.068253 7.214779 40 H 6.824495 5.132216 4.629179 4.609168 4.786275 41 H 3.866242 3.800727 2.722467 3.871713 3.835250 42 H 5.366262 6.104460 5.432530 6.186606 6.103291 43 H 4.921783 5.064274 4.697787 5.102219 5.381303 44 H 2.748706 1.090822 2.189080 2.815715 4.233326 45 H 3.312153 1.090551 2.180851 2.756618 4.192753 46 H 5.999107 4.214097 2.776109 2.167618 1.091814 47 H 6.795983 4.718351 3.511373 2.173254 1.092585 48 H 5.799667 4.243672 2.823015 2.173455 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736590 6.614951 5.704187 0.000000 20 C 3.596192 2.537573 1.474788 4.229500 0.000000 21 C 4.717043 3.035909 2.503714 3.720472 1.399704 22 C 5.972911 4.412315 3.775663 2.453975 2.420679 23 C 6.317338 5.203705 4.268155 1.436046 2.793456 24 C 5.537447 4.938047 3.764285 2.455227 2.420246 25 C 4.154601 3.755562 2.486373 3.722111 1.399243 26 C 3.866638 6.242949 5.753675 10.278335 6.758724 27 C 4.884785 7.246053 6.565736 10.526864 7.380048 28 C 6.140777 8.539161 7.919691 11.864985 8.761956 29 C 6.585646 8.989626 8.556588 12.904605 9.549839 30 C 5.872359 8.207768 7.956103 12.711696 9.085133 31 C 4.525010 6.841382 6.597619 11.465423 7.750614 32 H 6.780033 7.966953 7.062559 8.828907 7.132786 33 H 5.700986 7.616138 7.188872 11.217021 8.037715 34 H 2.481473 4.224696 3.204937 7.087592 3.796210 35 H 2.119681 4.264087 4.328119 9.794119 5.699111 36 H 3.490838 1.079675 2.207518 6.609676 2.938113 37 H 4.822414 2.754809 2.728486 4.585926 2.160050 38 H 6.860744 5.079425 4.649797 2.673080 3.404079 39 H 6.179348 5.874709 4.633345 2.675293 3.403526 40 H 3.775082 4.020374 2.684438 4.596280 2.149502 41 H 4.907962 7.152634 6.297691 9.772828 6.925326 42 H 7.651333 10.057706 9.634834 13.924542 10.622269 43 H 6.514096 8.762517 8.651962 13.599463 9.855860 44 H 3.363608 5.099519 4.956009 9.799462 6.064736 45 H 2.570055 3.919350 3.501441 8.039238 4.420387 46 H 2.772236 4.812518 4.207006 8.592394 5.106199 47 H 2.698701 4.503815 4.416051 9.461397 5.608320 48 H 3.440161 5.718001 5.414206 10.252399 6.540134 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012324 9.052146 9.014319 7.922939 6.718132 27 C 8.692148 9.598387 9.362296 8.159018 7.080263 28 C 10.075378 10.982276 10.724408 9.501510 8.446425 29 C 10.825149 11.831701 11.701243 10.534203 9.397810 30 C 10.295007 11.401539 11.433204 10.360125 9.134951 31 C 8.937165 10.067615 10.158349 9.135146 7.878175 32 H 7.880217 8.311887 8.044884 7.305179 6.819298 33 H 9.037152 9.991911 10.049990 9.160522 8.115487 34 H 5.110742 5.994694 5.835185 4.726578 3.549385 35 H 6.792846 8.061726 8.388438 7.536654 6.163749 36 H 2.942339 4.260805 5.270695 5.277377 4.277875 37 H 1.084641 2.134104 3.386311 3.871410 3.400323 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871540 3.392018 2.143659 1.083586 41 H 8.256310 9.047673 8.679535 7.423674 6.446614 42 H 11.903503 12.899103 12.741069 11.554621 10.439836 43 H 11.018189 12.176876 12.292362 11.266032 10.008231 44 H 7.000146 8.154187 8.478697 7.726751 6.501445 45 H 5.336877 6.428473 6.730358 6.030519 4.854755 46 H 6.465625 7.451453 7.321050 6.159153 4.928337 47 H 6.815407 7.970559 8.111160 7.135684 5.820610 48 H 7.845770 8.947524 8.940219 7.825707 6.543640 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428309 1.385237 0.000000 30 C 2.442497 2.786107 2.381923 1.390372 0.000000 31 C 1.394707 2.379139 2.721586 2.393541 1.384112 32 H 5.589002 5.528988 6.322470 7.096296 7.144185 33 H 3.023787 3.480599 3.855687 3.864043 3.446795 34 H 3.197693 3.607135 4.991971 5.875994 5.636102 35 H 2.754820 4.036842 4.995657 5.051034 4.095075 36 H 7.296117 8.320892 9.608747 10.028332 9.201689 37 H 8.305307 9.125403 10.493552 11.128373 10.474035 38 H 10.022493 10.613278 11.997766 12.816792 12.340951 39 H 8.154255 8.206764 9.497255 10.623181 10.590202 40 H 5.914932 6.162801 7.507637 8.508330 8.336467 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083172 2.163020 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742121 3.978634 4.912113 4.969495 4.043577 45 H 3.460848 4.470144 5.690296 6.118078 5.425895 46 H 3.332957 3.680892 4.777364 5.484303 5.256245 47 H 4.013244 4.746110 5.673316 5.998699 5.435539 48 H 2.670725 3.206771 3.962156 4.280339 3.887619 31 32 33 34 35 31 C 0.000000 32 H 6.439400 0.000000 33 H 2.994049 4.160185 0.000000 34 H 4.436747 4.953779 4.880482 0.000000 35 H 2.819285 7.125997 4.743074 3.509942 0.000000 36 H 7.838020 8.775844 8.548869 5.263617 5.209435 37 H 9.094847 8.332762 9.212047 5.639295 6.803564 38 H 10.992837 9.053367 10.825958 7.014371 8.929193 39 H 9.440679 7.360987 9.436493 5.011203 8.075687 40 H 7.137051 6.476343 7.538068 2.776238 5.624061 41 H 3.366582 5.174948 4.046678 3.163918 4.519896 42 H 3.386850 7.860408 4.626208 6.928847 6.059028 43 H 2.134960 7.939603 3.984806 6.557967 4.567205 44 H 2.809859 5.157837 2.720577 3.624605 2.575049 45 H 4.109245 4.588643 3.807011 2.528586 3.066305 46 H 4.263245 7.366512 6.151073 2.671099 3.060887 47 H 4.439924 8.572593 6.761845 3.919021 2.516867 48 H 3.085714 7.837862 5.633241 3.762648 2.474316 36 37 38 39 40 36 H 0.000000 37 H 2.338281 0.000000 38 H 4.727932 2.459891 0.000000 39 H 6.287886 4.955361 4.299529 0.000000 40 H 4.742970 4.295670 4.955473 2.474565 0.000000 41 H 8.228346 8.801320 10.084840 7.368875 5.484646 42 H 11.092432 12.211513 13.888538 11.603269 9.530806 43 H 9.706878 11.113048 13.084244 11.548884 9.251666 44 H 5.990063 6.998965 8.950049 8.253379 6.082963 45 H 4.825451 5.436172 7.239975 6.608373 4.563962 46 H 5.823879 6.904152 8.479708 6.379557 4.038259 47 H 5.396258 7.008737 8.906546 7.545439 5.146853 48 H 6.716018 8.127193 9.939000 8.087341 5.699862 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521033 0.000000 44 H 4.460332 5.965952 4.524019 0.000000 45 H 4.538975 7.172950 6.080320 1.773375 0.000000 46 H 3.519504 6.445617 6.091319 4.761695 4.401846 47 H 4.914009 6.919819 6.017096 4.919070 4.847796 48 H 3.562761 5.182923 4.587404 4.429214 4.751765 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729500 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5799588890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5375081377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.002115 0.000283 -0.000311 Rot= 1.000000 -0.000010 -0.000017 0.000055 Ang= -0.01 deg. B after Tr= -0.012921 -0.004267 0.003153 Rot= 1.000000 0.000177 -0.000322 0.000118 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2.66D-15 for 3167 1764. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2933 902. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 1 cycles NFock= 1 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 -0.000000202 0.000000393 -0.000000180 2 9 0.000000014 0.000001188 0.000000750 3 9 -0.000000593 0.000000964 0.000000244 4 8 -0.000000839 -0.000000514 0.000000661 5 7 0.000001052 -0.000000012 0.000000661 6 7 0.000000484 0.000000165 0.000000603 7 7 0.000000382 -0.000000249 0.000000706 8 7 -0.000000029 -0.000000027 -0.000000207 9 7 -0.000000353 -0.000001686 -0.000001404 10 6 0.000000457 -0.000001053 0.000000463 11 6 0.000000490 0.000000749 0.000000746 12 6 0.000000287 -0.000000742 0.000000803 13 6 -0.000000629 0.000000861 -0.000000664 14 6 -0.000000048 0.000000689 0.000000178 15 6 -0.000000258 0.000001142 0.000000310 16 6 -0.000000046 -0.000000602 -0.000000241 17 6 0.000000014 -0.000000016 0.000000286 18 6 0.000000120 -0.000000107 -0.000000793 19 6 -0.000000096 -0.000002453 -0.000000854 20 6 0.000000138 -0.000000812 -0.000000239 21 6 0.000000197 -0.000001108 -0.000000194 22 6 -0.000000108 -0.000001246 -0.000000815 23 6 -0.000000061 -0.000001019 -0.000001268 24 6 -0.000000429 -0.000001093 -0.000000566 25 6 -0.000000390 -0.000000766 -0.000000444 26 6 0.000000212 -0.000000035 0.000000877 27 6 0.000000065 0.000000625 -0.000000116 28 6 -0.000000067 0.000000969 -0.000000061 29 6 0.000000136 0.000001040 0.000000521 30 6 0.000000058 0.000001231 0.000000549 31 6 -0.000000089 0.000001140 0.000000242 32 1 0.000000641 -0.000000810 0.000000249 33 1 0.000000424 0.000000345 0.000000762 34 1 0.000000186 0.000000048 -0.000000496 35 1 -0.000000059 0.000000781 0.000000236 36 1 0.000000189 -0.000000101 -0.000000154 37 1 0.000000254 -0.000000857 -0.000000351 38 1 0.000000108 -0.000001559 -0.000000578 39 1 -0.000000302 -0.000001159 -0.000001045 40 1 -0.000000283 -0.000000454 -0.000000726 41 1 -0.000000192 0.000000423 -0.000000124 42 1 -0.000000206 0.000001407 0.000000666 43 1 0.000000127 0.000001463 0.000000757 44 1 0.000000489 0.000000470 0.000000362 45 1 0.000000252 0.000000057 0.000000635 46 1 -0.000000512 0.000000409 -0.000000396 47 1 -0.000000538 0.000000878 -0.000000201 48 1 -0.000000450 0.000001039 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002453 RMS 0.000000668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000710 RMS 0.000000195 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 Update second derivatives using D2CorX and points 15 16 17 18 19 20 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 99 100 101 102 103 104 105 107 108 109 110 111 112 113 114 ITU= 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00020 0.00230 0.00317 0.00411 Eigenvalues --- 0.00475 0.00668 0.00712 0.00956 0.01198 Eigenvalues --- 0.01355 0.01571 0.01632 0.01787 0.01833 Eigenvalues --- 0.01924 0.01979 0.02045 0.02080 0.02137 Eigenvalues --- 0.02158 0.02164 0.02182 0.02215 0.02235 Eigenvalues --- 0.02262 0.02321 0.02406 0.02449 0.02595 Eigenvalues --- 0.02757 0.03000 0.03350 0.03597 0.03901 Eigenvalues --- 0.04266 0.04617 0.04865 0.04949 0.05289 Eigenvalues --- 0.05563 0.05677 0.05974 0.06756 0.06931 Eigenvalues --- 0.07694 0.07853 0.08287 0.09180 0.09767 Eigenvalues --- 0.11558 0.12337 0.13163 0.14020 0.14224 Eigenvalues --- 0.14582 0.15261 0.15384 0.15594 0.15690 Eigenvalues --- 0.15828 0.15921 0.15996 0.16603 0.16783 Eigenvalues --- 0.17003 0.17615 0.18568 0.19615 0.19753 Eigenvalues --- 0.19953 0.21247 0.21353 0.21986 0.22056 Eigenvalues --- 0.22426 0.22752 0.23059 0.23936 0.24112 Eigenvalues --- 0.24376 0.24997 0.25927 0.26554 0.27995 Eigenvalues --- 0.28435 0.28749 0.29549 0.30476 0.31273 Eigenvalues --- 0.32552 0.32791 0.33192 0.33756 0.34160 Eigenvalues --- 0.34507 0.34628 0.34854 0.34998 0.35254 Eigenvalues --- 0.35412 0.35521 0.35551 0.35631 0.35657 Eigenvalues --- 0.35843 0.36098 0.36118 0.36749 0.37098 Eigenvalues --- 0.37843 0.39383 0.39831 0.40257 0.41814 Eigenvalues --- 0.42633 0.43488 0.43817 0.45013 0.45517 Eigenvalues --- 0.45720 0.46164 0.46927 0.47741 0.48595 Eigenvalues --- 0.48717 0.49972 0.50500 0.50726 0.52128 Eigenvalues --- 0.52819 0.53215 0.54097 0.54673 0.58532 Eigenvalues --- 0.62052 0.64753 1.24575 RFO step: Lambda=-4.03687708D-07 EMin= 1.63515470D-08 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.139 Iteration 1 RMS(Cart)= 0.01934173 RMS(Int)= 0.00017239 Iteration 2 RMS(Cart)= 0.00026792 RMS(Int)= 0.00001100 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00416 0.00417 3.28307 R2 3.24821 0.00000 0.00000 -0.00238 -0.00239 3.24582 R3 2.56252 0.00000 0.00000 -0.00054 -0.00054 2.56198 R4 2.53651 0.00000 0.00000 0.00040 0.00040 2.53691 R5 2.64963 0.00000 0.00000 0.00125 0.00125 2.65087 R6 1.83772 0.00000 0.00000 0.00478 0.00478 1.84250 R7 2.55477 0.00000 0.00000 0.00158 0.00158 2.55635 R8 2.54331 0.00000 0.00000 -0.00096 -0.00096 2.54235 R9 2.73141 0.00000 0.00000 -0.00053 -0.00053 2.73088 R10 2.49397 0.00000 0.00000 -0.00391 -0.00391 2.49006 R11 2.56900 0.00000 0.00000 0.00021 0.00021 2.56921 R12 2.49326 0.00000 0.00000 0.00299 0.00299 2.49625 R13 2.46042 0.00000 0.00000 -0.00081 -0.00080 2.45962 R14 2.60680 0.00000 0.00000 0.00345 0.00345 2.61025 R15 2.19099 0.00000 0.00000 -0.00082 -0.00082 2.19017 R16 2.04192 0.00000 0.00000 -0.00161 -0.00161 2.04031 R17 2.04204 0.00000 0.00000 0.00162 0.00162 2.04366 R18 2.93601 0.00000 0.00000 0.00021 0.00021 2.93622 R19 2.06136 0.00000 0.00000 -0.00063 -0.00063 2.06072 R20 2.06084 0.00000 0.00000 0.00235 0.00235 2.06319 R21 2.95601 0.00000 0.00000 0.00132 0.00132 2.95732 R22 2.88414 0.00000 0.00000 -0.00129 -0.00129 2.88285 R23 2.90151 0.00000 0.00000 -0.00116 -0.00116 2.90035 R24 2.84635 0.00000 0.00000 -0.00320 -0.00320 2.84315 R25 2.06456 0.00000 0.00000 -0.00049 -0.00049 2.06408 R26 2.06323 0.00000 0.00000 -0.00103 -0.00103 2.06220 R27 2.06469 0.00000 0.00000 -0.00046 -0.00046 2.06423 R28 2.06416 0.00000 0.00000 0.00022 0.00022 2.06438 R29 2.58123 0.00000 0.00000 -0.00334 -0.00335 2.57788 R30 2.04029 0.00000 0.00000 -0.00201 -0.00201 2.03828 R31 2.78695 0.00000 0.00000 -0.00009 -0.00009 2.78686 R32 2.71373 0.00000 0.00000 -0.00252 -0.00252 2.71122 R33 2.64506 0.00000 0.00000 -0.00123 -0.00123 2.64383 R34 2.64419 0.00000 0.00000 0.00327 0.00327 2.64746 R35 2.61835 0.00000 0.00000 0.00004 0.00004 2.61839 R36 2.04968 0.00000 0.00000 -0.00086 -0.00086 2.04881 R37 2.64415 0.00000 0.00000 -0.00167 -0.00167 2.64247 R38 2.04839 0.00000 0.00000 -0.00072 -0.00072 2.04767 R39 2.64306 0.00000 0.00000 0.00118 0.00118 2.64424 R40 2.61952 0.00000 0.00000 -0.00139 -0.00139 2.61813 R41 2.04848 0.00000 0.00000 0.00027 0.00027 2.04875 R42 2.04768 0.00000 0.00000 0.00089 0.00089 2.04857 R43 2.63338 0.00000 0.00000 0.00058 0.00058 2.63396 R44 2.63561 0.00000 0.00000 0.00033 0.00033 2.63594 R45 2.61835 0.00000 0.00000 -0.00337 -0.00337 2.61498 R46 2.04399 0.00000 0.00000 0.00010 0.00010 2.04409 R47 2.61772 0.00000 0.00000 -0.00108 -0.00108 2.61664 R48 2.62742 0.00000 0.00000 -0.00248 -0.00248 2.62495 R49 2.04690 0.00000 0.00000 0.00029 0.00029 2.04719 R50 2.61559 0.00000 0.00000 0.00310 0.00310 2.61869 R51 2.04748 0.00000 0.00000 0.00119 0.00119 2.04866 A1 1.56240 0.00000 0.00000 0.00040 0.00037 1.56277 A2 1.86624 0.00000 0.00000 0.00374 0.00374 1.86998 A3 1.91282 0.00000 0.00000 0.00340 0.00339 1.91620 A4 2.10773 0.00000 0.00000 -0.00150 -0.00151 2.10622 A5 2.26041 0.00000 0.00000 -0.00142 -0.00142 2.25899 A6 1.78667 0.00000 0.00000 -0.00411 -0.00411 1.78256 A7 1.78515 0.00000 0.00000 -0.00249 -0.00249 1.78266 A8 1.95873 0.00000 0.00000 0.00000 -0.00003 1.95870 A9 2.01091 0.00000 0.00000 0.00524 0.00523 2.01614 A10 2.12208 0.00000 0.00000 -0.00275 -0.00275 2.11934 A11 2.15017 0.00000 0.00000 -0.00252 -0.00252 2.14766 A12 1.92920 0.00000 0.00000 -0.00199 -0.00199 1.92721 A13 2.14409 0.00000 0.00000 0.00127 0.00127 2.14536 A14 2.20988 0.00000 0.00000 0.00074 0.00074 2.21062 A15 1.95481 0.00000 0.00000 -0.00338 -0.00339 1.95142 A16 1.90521 0.00000 0.00000 -0.00225 -0.00226 1.90295 A17 1.85636 0.00000 0.00000 0.00036 0.00036 1.85672 A18 1.92898 0.00000 0.00000 -0.00056 -0.00057 1.92840 A19 1.91795 0.00000 0.00000 0.00047 0.00046 1.91841 A20 1.89844 0.00000 0.00000 0.00567 0.00567 1.90412 A21 1.91615 0.00000 0.00000 0.00171 0.00171 1.91786 A22 1.92927 0.00000 0.00000 -0.00357 -0.00358 1.92569 A23 1.86726 0.00000 0.00000 0.00129 0.00129 1.86855 A24 1.91640 0.00000 0.00000 0.00727 0.00727 1.92368 A25 1.90704 0.00000 0.00000 -0.00520 -0.00519 1.90185 A26 1.92706 0.00000 0.00000 -0.00174 -0.00173 1.92533 A27 1.94248 0.00000 0.00000 0.00060 0.00060 1.94308 A28 1.92716 0.00000 0.00000 -0.00368 -0.00368 1.92348 A29 1.88483 0.00000 0.00000 0.00148 0.00148 1.88631 A30 1.91544 0.00000 0.00000 0.00190 0.00190 1.91735 A31 1.90344 0.00000 0.00000 0.00033 0.00033 1.90376 A32 1.88934 0.00000 0.00000 -0.00064 -0.00064 1.88870 A33 1.92059 0.00000 0.00000 0.00907 0.00908 1.92967 A34 1.92757 0.00000 0.00000 -0.00389 -0.00390 1.92367 A35 1.92814 0.00000 0.00000 -0.00507 -0.00508 1.92306 A36 1.89976 0.00000 0.00000 -0.00065 -0.00065 1.89911 A37 1.89525 0.00000 0.00000 0.00247 0.00247 1.89773 A38 1.89180 0.00000 0.00000 -0.00194 -0.00198 1.88982 A39 1.98442 0.00000 0.00000 -0.00168 -0.00171 1.98271 A40 2.14244 0.00000 0.00000 -0.00031 -0.00033 2.14211 A41 2.15625 0.00000 0.00000 0.00214 0.00211 2.15837 A42 1.92611 0.00000 0.00000 0.00127 0.00119 1.92730 A43 2.11165 0.00000 0.00000 -0.00194 -0.00196 2.10970 A44 2.24516 0.00000 0.00000 0.00033 0.00031 2.24547 A45 1.99300 0.00000 0.00000 0.00033 0.00025 1.99326 A46 2.08165 0.00000 0.00000 -0.00310 -0.00311 2.07854 A47 2.20847 0.00000 0.00000 0.00293 0.00291 2.21138 A48 2.11413 0.00000 0.00000 0.00310 0.00310 2.11723 A49 2.09037 0.00000 0.00000 -0.00128 -0.00129 2.08908 A50 2.07869 0.00000 0.00000 -0.00182 -0.00182 2.07687 A51 2.10674 0.00000 0.00000 0.00101 0.00100 2.10774 A52 2.09897 0.00000 0.00000 0.00217 0.00216 2.10113 A53 2.07730 0.00000 0.00000 -0.00302 -0.00303 2.07427 A54 2.08902 0.00000 0.00000 0.00004 0.00004 2.08906 A55 2.10087 0.00000 0.00000 -0.00105 -0.00106 2.09981 A56 2.09326 0.00000 0.00000 0.00103 0.00103 2.09429 A57 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0.00000 -0.00018 -0.00018 0.00091 D121 3.13226 0.00000 0.00000 0.00819 0.00818 3.14045 D122 0.00124 0.00000 0.00000 -0.00326 -0.00326 -0.00202 D123 -0.00867 0.00000 0.00000 0.00395 0.00395 -0.00472 D124 -3.13969 0.00000 0.00000 -0.00749 -0.00749 3.13601 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.112689 0.000006 NO RMS Displacement 0.019317 0.000004 NO Predicted change in Energy=-5.224419D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992856 7.932161 6.671939 2 9 0 -2.030637 10.791667 2.836049 3 9 0 2.397583 9.489664 -0.003745 4 8 0 1.067643 8.393489 4.463429 5 7 0 1.120404 11.156492 5.086951 6 7 0 2.135478 10.883222 5.938367 7 7 0 2.732119 12.508158 4.478318 8 7 0 -0.512345 7.353938 6.482821 9 7 0 3.781003 4.300056 11.992869 10 6 0 3.071881 11.714985 5.528968 11 6 0 1.494132 12.121657 4.227439 12 6 0 -0.109396 10.399335 5.138667 13 6 0 -0.069637 9.168338 4.191403 14 6 0 -1.366676 8.310099 4.365118 15 6 0 -1.364393 7.098092 3.423503 16 6 0 -1.497606 7.849001 5.791253 17 6 0 -2.205410 7.264643 8.044729 18 6 0 -0.894106 7.012606 7.765670 19 6 0 3.014507 4.767339 11.259808 20 6 0 0.106744 6.434849 8.681835 21 6 0 -0.114932 6.384143 10.062286 22 6 0 0.829633 5.831213 10.911956 23 6 0 2.023989 5.328374 10.386587 24 6 0 2.261628 5.378480 9.008553 25 6 0 1.307051 5.927285 8.167669 26 6 0 0.054429 9.654953 2.750889 27 6 0 1.183466 9.338293 1.997384 28 6 0 1.305301 9.817023 0.704774 29 6 0 0.338539 10.610728 0.110889 30 6 0 -0.792684 10.933215 0.849692 31 6 0 -0.913822 10.455517 2.144850 32 1 0 4.036255 11.759159 6.012449 33 1 0 0.843432 12.502384 3.452073 34 1 0 0.928240 7.973666 5.332313 35 1 0 -2.225635 8.942744 4.130627 36 1 0 -2.750998 7.066215 8.953772 37 1 0 -1.027710 6.787251 10.486309 38 1 0 0.649686 5.794429 11.979858 39 1 0 3.185601 4.981872 8.603135 40 1 0 1.485549 5.961924 7.098968 41 1 0 1.957866 8.720416 2.431636 42 1 0 0.468654 10.962806 -0.905334 43 1 0 -1.584202 11.547130 0.435090 44 1 0 -0.941495 11.054408 4.878565 45 1 0 -0.224481 10.069174 6.172958 46 1 0 -0.490012 6.471566 3.607333 47 1 0 -2.265151 6.499412 3.576585 48 1 0 -1.345992 7.429434 2.382702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880236 0.000000 3 F 8.720516 5.419297 0.000000 4 O 4.645212 4.242519 4.788108 0.000000 5 N 5.461447 3.889565 5.506785 2.832976 0.000000 6 N 5.962105 5.195120 6.108960 3.084556 1.352760 7 N 7.650298 5.322333 5.414066 4.438604 2.189762 8 N 2.554025 5.236615 7.423243 2.766762 4.367349 9 N 9.348243 12.639760 13.143996 8.989493 10.088667 10 C 7.238589 5.842946 6.001470 4.023019 2.077391 11 C 6.607611 4.016072 5.064240 3.759897 1.345354 12 C 4.092947 3.024424 5.792827 2.421732 1.445119 13 C 4.028201 2.884043 4.877468 1.402781 2.484141 14 C 2.847582 2.989495 5.886254 2.437731 3.848190 15 C 3.728257 3.798880 5.622999 2.945216 5.041021 16 C 1.737325 4.204360 7.172606 2.939403 4.276624 17 C 1.717615 6.292916 9.534998 4.981253 5.912358 18 C 2.539012 6.314601 8.794023 4.081678 5.329689 19 C 8.194696 11.519798 12.229005 7.945440 9.083671 20 C 3.986119 7.597597 9.487841 4.749163 6.020350 21 C 4.708849 8.678405 10.829680 6.064912 7.003951 22 C 6.083021 9.899875 11.618745 6.943011 7.897710 23 C 6.763656 10.163572 11.198879 6.737457 7.929033 24 C 6.292110 9.264230 9.906656 5.583371 7.075788 25 C 4.974528 7.951638 8.980635 4.456554 6.072089 26 C 5.256291 2.376315 3.620180 2.355990 2.974577 27 C 6.424200 3.625757 2.345529 2.643378 3.585422 28 C 7.591701 4.076855 1.342476 4.026217 4.586048 29 C 7.830728 3.615554 2.347252 4.938861 5.066593 30 C 6.909822 2.344819 3.604165 4.792715 4.654473 31 C 5.584285 1.355739 4.063833 3.681572 3.644914 32 H 8.030519 6.916121 6.635543 4.747616 3.118002 33 H 6.780235 3.400928 4.840924 4.237468 2.135641 34 H 4.143829 4.788259 5.738530 0.975010 3.198047 35 H 2.840453 2.265497 6.226259 3.355312 4.124465 36 H 2.452574 7.198920 10.612167 6.042091 6.831575 37 H 4.440950 8.692969 11.361202 6.576138 7.270332 38 H 6.783215 10.759451 12.661621 7.964076 8.745597 39 H 7.113864 9.706810 9.747797 5.767326 7.399630 40 H 4.911242 7.339106 7.982812 3.610155 5.582569 41 H 6.565909 4.512404 2.591558 2.242222 3.699527 42 H 8.864645 4.502631 2.589166 5.981956 6.030735 43 H 7.345107 2.556292 4.503372 5.762400 5.395119 44 H 4.143996 2.329622 6.118400 3.359980 2.074915 45 H 3.532663 3.862533 6.735184 2.720294 2.042153 46 H 4.217745 4.650987 5.521504 2.617819 5.170226 47 H 3.487628 4.361977 6.595563 3.934658 5.952443 48 H 4.621953 3.461051 4.894286 3.329333 5.223699 6 7 8 9 10 6 N 0.000000 7 N 2.264539 0.000000 8 N 4.445586 6.411751 0.000000 9 N 9.094109 11.177727 7.623625 0.000000 10 C 1.317683 1.359568 5.724966 9.862355 0.000000 11 C 2.207333 1.320960 5.643035 11.256515 2.085342 12 C 2.431692 3.599639 3.353142 9.965766 3.464649 13 C 3.294729 4.368816 2.956118 9.969477 4.259533 14 C 4.621813 5.868274 2.475639 10.038009 5.713894 15 C 5.735926 6.867522 3.186043 10.379698 6.740120 16 C 4.735762 6.428228 1.301573 8.883624 5.991230 17 C 6.031101 8.036972 2.305211 7.759751 7.347407 18 C 5.243957 7.359163 1.381286 6.861762 6.545553 19 C 8.154414 10.295078 6.476788 1.158986 9.006421 20 C 5.606282 7.838828 2.462450 5.387065 6.827331 21 C 6.504827 8.762988 3.729746 4.821709 7.689254 22 C 7.208648 9.465344 4.872046 3.496198 8.283900 23 C 7.117263 9.325148 5.076937 2.593199 8.092178 24 C 6.304296 8.460301 4.239892 3.518187 7.274292 25 C 5.497035 7.677892 2.860813 4.837403 6.601125 26 C 3.999928 4.277244 4.420771 11.312669 4.589823 27 C 4.338719 4.312935 5.189661 11.490899 4.656916 28 C 5.405226 4.849501 6.538842 12.805746 5.476853 29 C 6.104322 5.329531 7.206400 13.887282 6.168154 30 C 5.871222 5.298265 6.679966 13.750920 6.118958 31 C 4.885890 4.790750 5.347800 12.526554 5.378135 32 H 2.094208 2.148331 6.349565 9.563932 1.079686 33 H 3.236159 2.149500 6.126178 12.200520 3.146343 34 H 3.207840 4.954281 1.944998 8.123834 4.316403 35 H 5.104183 6.116567 3.315491 10.929277 6.140387 36 H 6.894915 8.927989 3.346633 7.717175 8.200382 37 H 6.889595 9.108295 4.076108 5.619571 8.103360 38 H 8.037600 10.280262 5.830935 3.469650 9.084822 39 H 6.559702 8.594460 4.878241 3.508515 7.402584 40 H 5.097899 7.160651 2.511757 5.655191 6.170823 41 H 4.123886 4.374399 4.937743 10.690210 4.449937 42 H 7.044209 6.041117 8.280768 14.890518 6.981605 43 H 6.675541 5.991819 7.436853 14.659051 6.903251 44 H 3.258871 3.971023 4.056018 10.887450 4.119049 45 H 2.507412 4.190696 2.747978 9.121293 3.740243 46 H 5.638229 6.897912 3.007908 9.657859 6.623685 47 H 6.645400 7.867074 3.499822 10.593724 7.713489 48 H 6.057395 6.842224 4.184691 11.332890 6.912491 11 12 13 14 15 11 C 0.000000 12 C 2.523496 0.000000 13 C 3.341970 1.553783 0.000000 14 C 4.767720 2.558132 1.564948 0.000000 15 C 5.835554 3.926196 2.559685 1.534798 0.000000 16 C 5.445328 2.976105 2.517790 1.504531 2.487539 17 C 7.200618 4.760752 4.799344 3.916119 4.700082 18 C 6.657715 4.357391 4.254682 3.670227 4.368397 19 C 10.288428 8.885186 8.879363 8.904081 9.274419 20 C 7.355697 5.321457 5.259948 4.931691 5.500381 21 C 8.339880 6.353253 6.497773 6.142792 6.792960 22 C 9.202935 7.421616 7.557176 7.336875 7.905419 23 C 9.185018 7.603068 7.583462 7.526312 7.943397 24 C 8.301719 6.768069 6.557649 6.581829 6.877345 25 C 7.343750 5.583942 5.311345 5.223601 5.569067 26 C 3.215210 2.506477 1.525538 2.536515 3.000501 27 C 3.580052 3.558787 2.532365 3.628578 3.680204 28 C 4.213806 4.690401 3.803661 4.775815 4.680956 29 C 4.534786 5.052117 4.347148 5.128267 5.119767 30 C 4.248658 4.375753 3.847677 4.423621 4.653980 31 C 3.593249 3.100515 2.560831 3.120494 3.620811 32 H 3.127308 4.449611 5.185258 6.618261 7.589149 33 H 1.081460 2.859247 3.534991 4.826332 5.837952 34 H 4.329758 2.645384 1.929942 2.513025 3.109076 35 H 4.894029 2.759759 2.168620 1.092262 2.155111 36 H 8.118919 5.713386 5.855662 4.951700 5.701540 37 H 8.601688 6.518261 6.798038 6.316878 7.077656 38 H 10.042256 8.281501 8.518258 8.269134 8.886353 39 H 8.543086 7.225542 6.898293 7.054156 7.211756 40 H 6.796180 5.106589 4.599308 4.595982 4.787702 41 H 3.874067 3.797414 2.721797 3.867725 3.827942 42 H 5.360960 6.097670 5.430157 6.179236 6.085631 43 H 4.918143 5.061237 4.697068 5.096156 5.364035 44 H 2.737748 1.090487 2.188513 2.824118 4.236566 45 H 3.309285 1.091792 2.182210 2.768978 4.205500 46 H 6.020373 4.232874 2.791135 2.173242 1.091270 47 H 6.794517 4.721947 3.510193 2.169707 1.092344 48 H 5.786736 4.236133 2.815008 2.169325 1.092425 16 17 18 19 20 16 C 0.000000 17 C 2.433231 0.000000 18 C 2.227576 1.364154 0.000000 19 C 7.730518 6.619728 5.703287 0.000000 20 C 3.595724 2.537818 1.474741 4.228667 0.000000 21 C 4.722215 3.035773 2.505299 3.720417 1.399055 22 C 5.975709 4.414431 3.777046 2.454894 2.420823 23 C 6.314450 5.207807 4.268620 1.434713 2.793975 24 C 5.530491 4.943784 3.764808 2.451218 2.422021 25 C 4.148065 3.760455 2.486888 3.717823 1.400973 26 C 3.861876 6.232591 5.747151 10.249514 6.748920 27 C 4.878481 7.235668 6.557305 10.489940 7.366899 28 C 6.132020 8.527290 7.909387 11.824951 8.746951 29 C 6.577622 8.978518 8.547607 12.868738 9.536919 30 C 5.867565 8.198949 7.950611 12.683976 9.076713 31 C 4.520064 6.830698 6.591482 11.439825 7.742060 32 H 6.779519 7.955452 7.064843 8.801380 7.135471 33 H 5.710183 7.604068 7.194708 11.202911 8.044134 34 H 2.472023 4.204721 3.188387 7.054661 3.776521 35 H 2.117541 4.258711 4.325730 9.783574 5.695877 36 H 3.490741 1.078610 2.205110 6.621456 2.939262 37 H 4.836494 2.752490 2.733224 4.584524 2.160393 38 H 6.865199 5.079208 4.650444 2.676895 3.403216 39 H 6.169241 5.880975 4.633491 2.670807 3.405393 40 H 3.764358 4.026751 2.685364 4.591006 2.151797 41 H 4.897619 7.138554 6.285084 9.730361 6.907638 42 H 7.642397 10.046425 9.625358 13.887256 10.608826 43 H 6.509389 8.753982 8.647286 13.575280 9.849036 44 H 3.378890 5.097489 4.967272 9.792724 6.074865 45 H 2.587608 3.910626 3.511088 8.029729 4.428599 46 H 2.771656 4.823074 4.212811 8.587573 5.109602 47 H 2.704676 4.533592 4.437518 9.481919 5.629710 48 H 3.437621 5.729249 5.417960 10.242251 6.540544 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407239 1.398337 0.000000 24 C 2.787426 2.424565 1.399271 0.000000 25 C 2.412535 2.787161 2.407549 1.385457 0.000000 26 C 8.011454 9.045713 8.994572 7.894195 6.693734 27 C 8.686512 9.586157 9.336201 8.123980 7.051430 28 C 10.068007 10.968113 10.695887 9.464036 8.415752 29 C 10.821274 11.821505 11.676214 10.499673 9.369331 30 C 10.296858 11.397872 11.414913 10.332034 9.111586 31 C 8.938685 10.064092 10.141230 9.108798 7.855667 32 H 7.907233 8.332354 8.033511 7.269044 6.790014 33 H 9.057938 10.007725 10.047269 9.145259 8.104549 34 H 5.097787 5.977645 5.808952 4.693363 3.517160 35 H 6.796034 8.062425 8.382124 7.525534 6.153907 36 H 2.939876 4.263875 5.279541 5.289411 4.287526 37 H 1.084185 2.131878 3.383952 3.871452 3.400991 38 H 2.146972 1.083582 2.155094 3.405881 3.870732 39 H 3.871563 3.406262 2.156411 1.084154 2.147647 40 H 3.394269 3.871199 3.391126 2.142247 1.084058 41 H 8.245088 9.029741 8.648212 7.383539 6.413050 42 H 11.899303 12.888440 12.715084 11.518881 10.410512 43 H 11.022617 12.176330 12.276981 11.240415 9.986730 44 H 7.026062 8.174378 8.480558 7.715760 6.493193 45 H 5.358948 6.444344 6.729448 6.018633 4.845586 46 H 6.466432 7.450437 7.320202 6.159508 4.931768 47 H 6.833816 7.989483 8.132907 7.159225 5.845170 48 H 7.847556 8.946274 8.934953 7.818135 6.539184 26 27 28 29 30 26 C 0.000000 27 C 1.393833 0.000000 28 C 2.403651 1.383787 0.000000 29 C 2.822026 2.427315 1.384665 0.000000 30 C 2.442561 2.786780 2.380846 1.389062 0.000000 31 C 1.394882 2.380872 2.721397 2.393637 1.385751 32 H 5.560611 5.488146 6.277055 7.058357 7.117225 33 H 3.036783 3.499031 3.869385 3.872569 3.451312 34 H 3.202190 3.612354 4.995424 5.879211 5.640425 35 H 2.758552 4.040935 4.996834 5.051283 4.096322 36 H 7.283388 8.308651 9.595128 10.015258 9.190473 37 H 8.320545 9.135588 10.502424 11.141587 10.493267 38 H 10.021569 10.606304 11.989105 12.812728 12.343749 39 H 8.117309 8.162285 9.449780 10.578660 10.552778 40 H 5.881527 6.125136 7.468601 8.471144 8.304067 41 H 2.144377 1.081685 2.147194 3.403141 3.868404 42 H 3.905129 3.402318 2.145983 1.083327 2.161473 43 H 3.410040 3.870363 3.378643 2.163074 1.084107 44 H 2.734473 3.970103 4.898954 4.956418 4.033442 45 H 3.458313 4.466758 5.683736 6.112198 5.422784 46 H 3.341237 3.689254 4.779131 5.481267 5.253809 47 H 4.002457 4.737729 5.657029 5.974376 5.409502 48 H 2.655122 3.192236 3.942764 4.256691 3.864292 31 32 33 34 35 31 C 0.000000 32 H 6.415688 0.000000 33 H 2.997739 4.159570 0.000000 34 H 4.439898 4.944926 4.904261 0.000000 35 H 2.820043 7.119319 4.748752 3.511423 0.000000 36 H 7.824576 8.760245 8.528807 5.241682 5.201932 37 H 9.113127 8.389221 9.254425 5.638883 6.817321 38 H 10.995348 9.091580 10.851604 7.001180 8.932513 39 H 9.406142 7.305264 9.411551 4.974414 8.060602 40 H 7.105817 6.426084 7.515968 2.734734 5.609744 41 H 3.367404 5.135745 4.072657 3.167284 4.520805 42 H 3.387064 7.824172 4.636567 6.932129 6.058114 43 H 2.136425 7.920949 3.988497 6.562378 4.566318 44 H 2.798684 5.153674 2.705083 3.632185 2.582160 45 H 4.104888 4.586467 3.803178 2.535074 3.073203 46 H 4.265013 7.364123 6.178426 2.691338 3.064791 47 H 4.418905 8.561897 6.761247 3.931127 2.505673 48 H 3.066027 7.803215 5.627784 3.764110 2.473685 36 37 38 39 40 36 H 0.000000 37 H 2.322975 0.000000 38 H 4.726446 2.455614 0.000000 39 H 6.301638 4.955576 4.300393 0.000000 40 H 4.754797 4.297874 4.954777 2.472488 0.000000 41 H 8.212675 8.805030 10.071806 7.319252 5.442091 42 H 11.079330 12.224725 13.884274 11.557005 9.492721 43 H 9.695770 11.135221 13.090665 11.513931 9.220910 44 H 5.982248 7.047188 8.979287 8.232924 6.062518 45 H 4.809779 5.479160 7.263449 6.589011 4.544359 46 H 5.835244 6.907176 8.476827 6.378664 4.044019 47 H 5.428762 7.025554 8.922347 7.568344 5.173377 48 H 6.729407 8.135241 9.937876 8.075870 5.693362 41 42 43 44 45 41 H 0.000000 42 H 4.287358 0.000000 43 H 4.952045 2.520394 0.000000 44 H 4.454354 5.954024 4.516671 0.000000 45 H 4.536438 7.168070 6.079172 1.777709 0.000000 46 H 3.525862 6.438513 6.084549 4.777270 4.426705 47 H 4.906897 6.890803 5.984324 4.918863 4.862992 48 H 3.547465 5.156437 4.561289 4.419659 4.753109 46 47 48 46 H 0.000000 47 H 1.775623 0.000000 48 H 1.774806 1.770635 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326229 0.0731921 0.0656024 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.4854923874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3128.4429854208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000301 -0.005716 0.009554 Rot= 1.000000 0.000255 -0.000037 -0.000006 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 3616 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3616 722. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98689269 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 0.000412835 0.001221115 -0.000725805 2 9 0.000188774 0.000452253 0.000057118 3 9 0.000363690 0.000233897 0.000263211 4 8 -0.000004853 -0.000209421 0.001114069 5 7 -0.001696307 -0.000275131 0.001075226 6 7 -0.001579421 -0.000416839 -0.001838153 7 7 -0.001598939 -0.000952077 -0.000203310 8 7 -0.000840740 -0.001353666 0.000877631 9 7 0.001994398 0.000070404 -0.000137020 10 6 0.002659074 0.001954017 0.000481477 11 6 0.001671732 0.000032339 0.000003374 12 6 0.000119242 -0.001034487 0.000722377 13 6 0.000402646 -0.001047788 -0.000258255 14 6 0.000941708 0.000329348 0.000427186 15 6 -0.001132409 0.000455980 -0.000705856 16 6 -0.001049349 0.000337462 0.001648063 17 6 -0.001201244 -0.001578616 -0.000590206 18 6 0.002502251 0.001661973 -0.000504363 19 6 -0.002912593 -0.001171282 0.002200042 20 6 0.001444995 -0.000283453 -0.000654833 21 6 -0.000349561 -0.000690017 0.000122998 22 6 -0.000012432 0.000192196 0.000199365 23 6 0.001874303 0.000554712 -0.002310024 24 6 -0.000827013 -0.000101136 0.000415683 25 6 -0.000917274 0.000429742 -0.000580101 26 6 -0.000270783 0.000355459 -0.000060823 27 6 -0.000587981 -0.000318009 0.001284731 28 6 0.000594628 -0.000742702 -0.001575582 29 6 -0.000092037 0.000455915 -0.000754435 30 6 -0.001337050 0.000213897 0.001620025 31 6 0.000577590 -0.000595208 -0.001668349 32 1 0.000688202 0.000171281 0.000296392 33 1 0.000336565 -0.000232841 0.000531635 34 1 -0.000217509 0.001163907 -0.002118516 35 1 -0.000034297 -0.000025428 -0.000217479 36 1 -0.000386111 -0.000269096 0.000642686 37 1 -0.000167246 0.000429542 0.000003294 38 1 0.000162582 0.000129048 0.000290457 39 1 0.000065235 0.000373441 0.000148713 40 1 -0.000230896 0.000089371 0.000351706 41 1 0.000174327 0.000243936 -0.000067616 42 1 0.000119332 0.000002696 0.000130056 43 1 0.000391835 -0.000138993 0.000136123 44 1 -0.000410885 -0.000105401 0.000392972 45 1 -0.000352175 0.000371920 -0.000698470 46 1 0.000462627 0.000396210 0.000310003 47 1 -0.000108512 -0.000320315 0.000006746 48 1 0.000169046 -0.000460157 -0.000084161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002912593 RMS 0.000900466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002891851 RMS 0.000538844 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 DE= 2.55D-04 DEPred=-5.22D-08 R=-4.88D+03 Trust test=-4.88D+03 RLast= 1.34D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00020 0.00228 0.00314 0.00340 0.00426 Eigenvalues --- 0.00635 0.00695 0.00838 0.01191 0.01292 Eigenvalues --- 0.01504 0.01581 0.01711 0.01824 0.01883 Eigenvalues --- 0.01932 0.01985 0.02066 0.02096 0.02153 Eigenvalues --- 0.02159 0.02163 0.02203 0.02226 0.02251 Eigenvalues --- 0.02265 0.02349 0.02422 0.02445 0.02595 Eigenvalues --- 0.02762 0.03278 0.03465 0.03821 0.03949 Eigenvalues --- 0.04206 0.04808 0.04942 0.05204 0.05529 Eigenvalues --- 0.05603 0.05687 0.05997 0.06910 0.07439 Eigenvalues --- 0.07734 0.08156 0.08302 0.09205 0.10002 Eigenvalues --- 0.11811 0.13182 0.13339 0.14049 0.14478 Eigenvalues --- 0.14636 0.15251 0.15394 0.15616 0.15791 Eigenvalues --- 0.15820 0.15945 0.15995 0.16781 0.16919 Eigenvalues --- 0.17017 0.17597 0.18664 0.19582 0.19792 Eigenvalues --- 0.20308 0.21182 0.21324 0.22011 0.22140 Eigenvalues --- 0.22391 0.22573 0.23066 0.23772 0.24043 Eigenvalues --- 0.24355 0.25053 0.25820 0.26387 0.27976 Eigenvalues --- 0.28191 0.28717 0.29697 0.30788 0.31077 Eigenvalues --- 0.32573 0.32904 0.33304 0.33749 0.34167 Eigenvalues --- 0.34495 0.34646 0.34841 0.34972 0.35316 Eigenvalues --- 0.35400 0.35524 0.35547 0.35651 0.35681 Eigenvalues --- 0.35838 0.36122 0.36389 0.36879 0.37089 Eigenvalues --- 0.37686 0.39275 0.39903 0.41515 0.41758 Eigenvalues --- 0.42790 0.43798 0.43873 0.45126 0.45316 Eigenvalues --- 0.45773 0.46124 0.47026 0.47643 0.48486 Eigenvalues --- 0.48982 0.49540 0.50265 0.50841 0.52213 Eigenvalues --- 0.52770 0.53078 0.54182 0.55212 0.58624 Eigenvalues --- 0.62481 0.65854 1.24792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 115 114 RFO step: Lambda=-1.68713687D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.00011 0.99989 Iteration 1 RMS(Cart)= 0.01927283 RMS(Int)= 0.00017224 Iteration 2 RMS(Cart)= 0.00026896 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28307 -0.00066 -0.00417 -0.00001 -0.00418 3.27889 R2 3.24582 0.00060 0.00239 0.00000 0.00239 3.24821 R3 2.56198 -0.00001 0.00054 0.00000 0.00055 2.56252 R4 2.53691 0.00010 -0.00040 -0.00001 -0.00041 2.53650 R5 2.65087 -0.00090 -0.00125 0.00000 -0.00125 2.64962 R6 1.84250 -0.00236 -0.00478 -0.00001 -0.00479 1.83772 R7 2.55635 -0.00017 -0.00158 0.00000 -0.00158 2.55477 R8 2.54235 0.00011 0.00096 0.00001 0.00096 2.54332 R9 2.73088 0.00054 0.00053 0.00001 0.00054 2.73142 R10 2.49006 0.00214 0.00391 0.00000 0.00391 2.49397 R11 2.56921 -0.00040 -0.00021 0.00001 -0.00019 2.56902 R12 2.49625 -0.00063 -0.00299 0.00000 -0.00299 2.49327 R13 2.45962 0.00043 0.00080 0.00000 0.00080 2.46042 R14 2.61025 -0.00106 -0.00345 0.00001 -0.00344 2.60682 R15 2.19017 0.00120 0.00082 0.00000 0.00082 2.19099 R16 2.04031 0.00075 0.00161 0.00001 0.00162 2.04193 R17 2.04366 -0.00066 -0.00162 0.00000 -0.00162 2.04205 R18 2.93622 0.00008 -0.00021 0.00000 -0.00021 2.93601 R19 2.06072 0.00016 0.00063 0.00000 0.00064 2.06136 R20 2.06319 -0.00074 -0.00235 0.00000 -0.00235 2.06084 R21 2.95732 0.00000 -0.00132 0.00000 -0.00132 2.95601 R22 2.88285 0.00066 0.00129 0.00000 0.00128 2.88413 R23 2.90035 0.00024 0.00116 -0.00001 0.00115 2.90150 R24 2.84315 0.00135 0.00320 -0.00001 0.00319 2.84634 R25 2.06408 0.00006 0.00049 0.00000 0.00049 2.06457 R26 2.06220 0.00020 0.00103 0.00000 0.00103 2.06323 R27 2.06423 0.00027 0.00046 0.00000 0.00045 2.06468 R28 2.06438 -0.00006 -0.00022 0.00000 -0.00022 2.06416 R29 2.57788 0.00140 0.00335 0.00000 0.00335 2.58123 R30 2.03828 0.00079 0.00201 0.00000 0.00201 2.04029 R31 2.78686 0.00011 0.00009 0.00000 0.00009 2.78695 R32 2.71122 0.00106 0.00252 0.00000 0.00252 2.71373 R33 2.64383 0.00035 0.00123 0.00000 0.00122 2.64505 R34 2.64746 -0.00118 -0.00327 0.00000 -0.00327 2.64419 R35 2.61839 0.00020 -0.00004 0.00001 -0.00003 2.61836 R36 2.04881 0.00030 0.00086 0.00000 0.00086 2.04967 R37 2.64247 0.00024 0.00167 0.00000 0.00168 2.64415 R38 2.04767 0.00025 0.00072 0.00000 0.00072 2.04839 R39 2.64424 -0.00007 -0.00118 0.00001 -0.00117 2.64307 R40 2.61813 0.00051 0.00139 0.00001 0.00139 2.61953 R41 2.04875 -0.00014 -0.00027 0.00000 -0.00027 2.04848 R42 2.04857 -0.00038 -0.00089 0.00000 -0.00089 2.04768 R43 2.63396 0.00001 -0.00058 0.00001 -0.00057 2.63339 R44 2.63594 -0.00016 -0.00033 0.00001 -0.00032 2.63562 R45 2.61498 0.00123 0.00337 0.00000 0.00337 2.61835 R46 2.04409 -0.00004 -0.00010 0.00000 -0.00010 2.04399 R47 2.61664 0.00070 0.00108 0.00000 0.00108 2.61772 R48 2.62495 0.00087 0.00247 0.00000 0.00247 2.62742 R49 2.04719 -0.00011 -0.00029 0.00000 -0.00030 2.04689 R50 2.61869 -0.00105 -0.00310 0.00000 -0.00309 2.61560 R51 2.04866 -0.00042 -0.00119 0.00000 -0.00119 2.04748 A1 1.56277 -0.00014 -0.00037 0.00000 -0.00037 1.56241 A2 1.86998 -0.00103 -0.00374 0.00003 -0.00371 1.86626 A3 1.91620 -0.00133 -0.00338 0.00000 -0.00339 1.91281 A4 2.10622 0.00087 0.00151 0.00001 0.00152 2.10774 A5 2.25899 0.00046 0.00142 -0.00001 0.00142 2.26041 A6 1.78256 0.00135 0.00411 0.00001 0.00412 1.78668 A7 1.78266 0.00077 0.00249 0.00000 0.00250 1.78515 A8 1.95870 0.00040 0.00003 0.00000 0.00004 1.95873 A9 2.01614 -0.00180 -0.00523 -0.00001 -0.00524 2.01090 A10 2.11934 0.00103 0.00275 0.00001 0.00276 2.12210 A11 2.14766 0.00077 0.00252 -0.00001 0.00251 2.15017 A12 1.92721 0.00101 0.00199 0.00000 0.00199 1.92920 A13 2.14536 -0.00057 -0.00127 0.00000 -0.00127 2.14409 A14 2.21062 -0.00044 -0.00074 0.00000 -0.00073 2.20989 A15 1.95142 0.00058 0.00339 0.00002 0.00341 1.95483 A16 1.90295 0.00003 0.00226 -0.00001 0.00224 1.90520 A17 1.85672 -0.00013 -0.00036 -0.00001 -0.00037 1.85635 A18 1.92840 -0.00021 0.00057 -0.00001 0.00056 1.92897 A19 1.91841 -0.00007 -0.00046 0.00002 -0.00044 1.91797 A20 1.90412 -0.00021 -0.00567 -0.00001 -0.00568 1.89844 A21 1.91786 0.00017 -0.00171 0.00001 -0.00170 1.91616 A22 1.92569 0.00066 0.00358 -0.00001 0.00357 1.92926 A23 1.86855 -0.00073 -0.00129 0.00000 -0.00129 1.86726 A24 1.92368 -0.00134 -0.00727 -0.00001 -0.00729 1.91639 A25 1.90185 0.00081 0.00519 0.00000 0.00520 1.90705 A26 1.92533 0.00047 0.00173 0.00001 0.00174 1.92707 A27 1.94308 -0.00013 -0.00060 0.00000 -0.00060 1.94247 A28 1.92348 0.00046 0.00368 -0.00001 0.00367 1.92715 A29 1.88631 -0.00011 -0.00148 0.00000 -0.00148 1.88483 A30 1.91735 -0.00008 -0.00190 0.00002 -0.00188 1.91546 A31 1.90376 0.00006 -0.00033 -0.00001 -0.00034 1.90342 A32 1.88870 -0.00021 0.00064 0.00000 0.00064 1.88934 A33 1.92967 -0.00113 -0.00908 0.00001 -0.00907 1.92060 A34 1.92367 0.00035 0.00390 0.00000 0.00390 1.92757 A35 1.92306 0.00081 0.00508 -0.00001 0.00507 1.92813 A36 1.89911 0.00028 0.00065 0.00000 0.00065 1.89976 A37 1.89773 -0.00003 -0.00247 0.00000 -0.00247 1.89525 A38 1.88982 -0.00027 0.00198 0.00000 0.00197 1.89180 A39 1.98271 0.00024 0.00171 0.00000 0.00171 1.98442 A40 2.14211 -0.00050 0.00033 0.00000 0.00033 2.14244 A41 2.15837 0.00027 -0.00211 0.00000 -0.00211 2.15625 A42 1.92730 -0.00007 -0.00119 0.00000 -0.00118 1.92611 A43 2.10970 0.00009 0.00196 0.00001 0.00196 2.11166 A44 2.24547 0.00000 -0.00031 -0.00001 -0.00032 2.24515 A45 1.99326 -0.00041 -0.00025 -0.00001 -0.00026 1.99300 A46 2.07854 0.00054 0.00311 0.00000 0.00311 2.08165 A47 2.21138 -0.00013 -0.00291 0.00001 -0.00291 2.20848 A48 2.11723 -0.00045 -0.00310 0.00000 -0.00310 2.11413 A49 2.08908 0.00024 0.00129 0.00000 0.00128 2.09036 A50 2.07687 0.00021 0.00182 0.00000 0.00182 2.07869 A51 2.10774 0.00002 -0.00100 0.00000 -0.00100 2.10674 A52 2.10113 -0.00017 -0.00216 -0.00001 -0.00216 2.09897 A53 2.07427 0.00015 0.00303 0.00000 0.00304 2.07731 A54 2.08906 -0.00006 -0.00004 0.00000 -0.00004 2.08902 A55 2.09981 0.00016 0.00106 0.00000 0.00105 2.10086 A56 2.09429 -0.00010 -0.00103 0.00000 -0.00103 2.09326 A57 2.09628 -0.00102 -0.00401 0.00000 -0.00401 2.09227 A58 2.08996 0.00142 0.00477 0.00000 0.00477 2.09473 A59 2.09692 -0.00040 -0.00074 0.00000 -0.00074 2.09618 A60 2.08851 0.00043 0.00125 0.00000 0.00125 2.08977 A61 2.09429 -0.00028 -0.00110 0.00000 -0.00110 2.09320 A62 2.10035 -0.00015 -0.00013 0.00000 -0.00013 2.10022 A63 2.10723 -0.00020 -0.00131 0.00000 -0.00131 2.10591 A64 2.08438 -0.00010 -0.00057 0.00000 -0.00058 2.08381 A65 2.09156 0.00030 0.00188 0.00001 0.00189 2.09345 A66 2.09888 -0.00042 -0.00082 0.00000 -0.00082 2.09806 A67 2.13753 0.00070 0.00260 0.00001 0.00261 2.14013 A68 2.04630 -0.00027 -0.00182 0.00000 -0.00182 2.04448 A69 2.09174 0.00027 0.00161 0.00000 0.00161 2.09336 A70 2.08594 0.00003 0.00163 0.00000 0.00162 2.08756 A71 2.10551 -0.00030 -0.00327 0.00000 -0.00327 2.10223 A72 2.07176 0.00001 -0.00094 0.00000 -0.00094 2.07082 A73 2.07315 0.00054 0.00259 0.00000 0.00259 2.07574 A74 2.13824 -0.00054 -0.00161 0.00000 -0.00161 2.13663 A75 2.06411 -0.00021 -0.00076 0.00000 -0.00075 2.06336 A76 2.09991 0.00000 -0.00007 0.00000 -0.00007 2.09984 A77 2.11915 0.00020 0.00083 0.00000 0.00083 2.11998 A78 2.08089 0.00012 0.00027 0.00000 0.00027 2.08116 A79 2.12075 -0.00013 -0.00111 0.00000 -0.00111 2.11964 A80 2.08154 0.00001 0.00085 0.00000 0.00085 2.08239 A81 2.08588 -0.00015 -0.00115 0.00000 -0.00115 2.08473 A82 2.05222 -0.00048 -0.00120 0.00000 -0.00120 2.05102 A83 2.14508 0.00063 0.00230 0.00000 0.00230 2.14738 A84 3.10786 0.00289 0.03239 0.00001 0.03239 3.14025 A85 3.16688 -0.00162 -0.02329 -0.00002 -0.02332 3.14356 D1 0.00642 -0.00043 -0.00693 0.00002 -0.00691 -0.00048 D2 -3.13415 -0.00057 -0.02012 0.00006 -0.02006 3.12898 D3 -0.00834 0.00077 0.01669 -0.00001 0.01668 0.00834 D4 -3.11258 0.00014 0.00186 0.00000 0.00186 -3.11072 D5 1.22323 -0.00052 -0.00403 -0.00004 -0.00407 1.21917 D6 -0.90143 0.00062 0.00386 -0.00002 0.00383 -0.89760 D7 -2.99697 0.00012 0.00050 -0.00003 0.00047 -2.99649 D8 -0.00096 0.00038 0.00737 0.00000 0.00737 0.00641 D9 3.08242 0.00029 0.00040 0.00002 0.00042 3.08284 D10 -0.00239 -0.00024 -0.00570 0.00000 -0.00570 -0.00809 D11 3.13926 -0.00009 -0.00139 -0.00001 -0.00140 3.13786 D12 -3.07915 -0.00015 0.00209 -0.00003 0.00206 -3.07709 D13 0.06250 0.00001 0.00640 -0.00004 0.00636 0.06886 D14 -1.58949 0.00001 -0.01434 0.00003 -0.01432 -1.60380 D15 2.55622 -0.00012 -0.01891 0.00004 -0.01887 2.53735 D16 0.50500 0.00018 -0.01320 0.00006 -0.01314 0.49186 D17 1.48117 -0.00016 -0.02303 0.00006 -0.02298 1.45819 D18 -0.65631 -0.00029 -0.02760 0.00007 -0.02753 -0.68384 D19 -2.70753 0.00001 -0.02189 0.00009 -0.02181 -2.72933 D20 0.00406 -0.00042 -0.00698 0.00000 -0.00698 -0.00292 D21 3.13509 -0.00013 -0.00324 -0.00002 -0.00326 3.13183 D22 -0.00545 0.00028 0.00375 0.00000 0.00375 -0.00170 D23 -3.13630 -0.00001 -0.00005 0.00002 -0.00003 -3.13633 D24 0.00446 -0.00001 0.00132 0.00000 0.00132 0.00579 D25 -3.13719 -0.00017 -0.00319 0.00001 -0.00318 -3.14037 D26 -0.00263 -0.00003 -0.00489 -0.00002 -0.00490 -0.00754 D27 3.13793 0.00011 0.00843 -0.00006 0.00837 -3.13688 D28 -0.00407 0.00065 0.01844 0.00001 0.01845 0.01437 D29 3.14059 0.00021 0.00408 0.00000 0.00409 -3.13851 D30 0.93286 -0.00019 -0.00318 0.00006 -0.00312 0.92974 D31 3.05872 -0.00014 -0.00455 0.00004 -0.00451 3.05421 D32 -1.10942 0.00012 -0.00367 0.00005 -0.00362 -1.11304 D33 3.05574 0.00009 0.00245 0.00004 0.00249 3.05823 D34 -1.10158 0.00014 0.00107 0.00003 0.00110 -1.10048 D35 1.01346 0.00040 0.00196 0.00003 0.00199 1.01546 D36 -1.12508 -0.00035 -0.00454 0.00004 -0.00450 -1.12957 D37 1.00079 -0.00030 -0.00591 0.00003 -0.00588 0.99491 D38 3.11584 -0.00003 -0.00503 0.00003 -0.00499 3.11084 D39 -1.03646 0.00010 0.00557 0.00000 0.00556 -1.03089 D40 1.09563 0.00023 0.00529 0.00001 0.00530 1.10093 D41 -3.12689 0.00018 0.00727 0.00001 0.00728 -3.11961 D42 3.12551 0.00035 0.01016 0.00000 0.01016 3.13567 D43 -1.02559 0.00048 0.00988 0.00002 0.00990 -1.01570 D44 1.03507 0.00042 0.01186 0.00001 0.01187 1.04695 D45 1.02453 -0.00010 0.00727 0.00000 0.00727 1.03181 D46 -3.12657 0.00003 0.00700 0.00001 0.00701 -3.11956 D47 -1.06590 -0.00003 0.00898 0.00001 0.00899 -1.05691 D48 -0.03730 0.00013 0.00283 -0.00004 0.00279 -0.03451 D49 3.13841 0.00021 0.00419 -0.00003 0.00416 -3.14062 D50 2.03608 0.00036 0.00288 -0.00003 0.00285 2.03893 D51 -1.07139 0.00043 0.00424 -0.00002 0.00422 -1.06717 D52 -2.13307 -0.00049 -0.00171 -0.00004 -0.00174 -2.13481 D53 1.04264 -0.00041 -0.00034 -0.00003 -0.00037 1.04227 D54 1.01755 0.00013 -0.01476 -0.00007 -0.01483 1.00272 D55 3.11791 -0.00002 -0.01729 -0.00007 -0.01736 3.10055 D56 -1.08068 0.00038 -0.00911 -0.00008 -0.00919 -1.08987 D57 -1.11808 -0.00030 -0.01770 -0.00008 -0.01778 -1.13586 D58 0.98228 -0.00046 -0.02023 -0.00008 -0.02031 0.96198 D59 3.06688 -0.00006 -0.01205 -0.00008 -0.01213 3.05474 D60 3.09760 -0.00004 -0.01716 -0.00008 -0.01724 3.08036 D61 -1.08522 -0.00020 -0.01969 -0.00008 -0.01977 -1.10499 D62 0.99937 0.00020 -0.01152 -0.00008 -0.01160 0.98777 D63 2.35326 0.00003 0.01104 -0.00004 0.01101 2.36427 D64 -0.78721 -0.00012 -0.00346 0.00001 -0.00345 -0.79066 D65 -1.78272 0.00012 0.01147 -0.00003 0.01144 -1.77128 D66 1.36000 -0.00003 -0.00303 0.00001 -0.00302 1.35698 D67 0.29406 0.00003 0.01036 -0.00004 0.01032 0.30438 D68 -2.84640 -0.00012 -0.00414 0.00001 -0.00414 -2.85054 D69 0.00880 -0.00096 -0.02325 0.00001 -0.02324 -0.01444 D70 -3.13613 -0.00049 -0.00765 0.00001 -0.00764 3.13941 D71 3.10934 -0.00027 -0.00691 -0.00001 -0.00692 3.10242 D72 -0.03560 0.00021 0.00869 0.00000 0.00868 -0.02692 D73 2.85658 0.00019 -0.02625 0.00004 -0.02621 2.83037 D74 -0.28255 0.00015 -0.02777 0.00003 -0.02774 -0.31029 D75 -0.28152 -0.00030 -0.04256 0.00004 -0.04252 -0.32404 D76 2.86253 -0.00035 -0.04407 0.00002 -0.04404 2.81849 D77 3.13453 -0.00001 -0.00464 -0.00002 -0.00465 3.12988 D78 -0.01762 -0.00022 -0.01437 0.00002 -0.01435 -0.03197 D79 -0.00950 0.00003 -0.00314 0.00000 -0.00314 -0.01264 D80 3.12154 -0.00017 -0.01287 0.00003 -0.01283 3.10870 D81 -3.14043 0.00010 0.00694 0.00000 0.00693 -3.13349 D82 -0.00371 0.00008 0.00649 0.00002 0.00651 0.00280 D83 0.00356 0.00005 0.00546 -0.00001 0.00545 0.00901 D84 3.14028 0.00004 0.00501 0.00001 0.00502 -3.13788 D85 0.01001 -0.00014 -0.00273 0.00002 -0.00271 0.00730 D86 -3.14002 -0.00011 -0.00439 0.00003 -0.00436 3.13880 D87 -3.12119 0.00007 0.00691 -0.00002 0.00690 -3.11429 D88 0.01197 0.00009 0.00525 -0.00001 0.00524 0.01721 D89 3.12958 0.00027 0.01026 -0.00001 0.01026 3.13983 D90 -0.00454 0.00016 0.00635 -0.00002 0.00633 0.00178 D91 -0.00361 0.00025 0.01191 -0.00001 0.01189 0.00829 D92 -3.13773 0.00013 0.00799 -0.00003 0.00796 -3.12976 D93 -3.13545 -0.00018 -0.00795 -0.00001 -0.00796 3.13978 D94 0.01461 -0.00030 -0.01406 0.00000 -0.01406 0.00055 D95 -0.00130 -0.00007 -0.00406 0.00000 -0.00406 -0.00536 D96 -3.13443 -0.00019 -0.01017 0.00001 -0.01016 3.13860 D97 0.00176 -0.00003 -0.00188 0.00002 -0.00187 -0.00011 D98 -3.13494 -0.00002 -0.00142 -0.00001 -0.00143 -3.13638 D99 3.13485 0.00009 0.00425 0.00001 0.00426 3.13911 D100 -0.00185 0.00010 0.00471 -0.00002 0.00469 0.00284 D101 -3.10840 0.00005 0.00124 0.00002 0.00126 -3.10714 D102 0.03142 -0.00014 -0.00627 0.00002 -0.00624 0.02518 D103 0.00082 -0.00001 0.00004 0.00001 0.00005 0.00086 D104 3.14064 -0.00019 -0.00747 0.00002 -0.00746 3.13318 D105 -0.03312 0.00025 0.00758 -0.00001 0.00756 -0.02556 D106 3.10936 -0.00016 -0.00408 -0.00002 -0.00410 3.10527 D107 -3.14156 0.00033 0.00889 -0.00001 0.00888 -3.13268 D108 0.00092 -0.00009 -0.00277 -0.00001 -0.00278 -0.00186 D109 -3.13302 -0.00033 -0.00968 -0.00003 -0.00971 3.14045 D110 -0.00148 0.00009 0.00221 -0.00001 0.00220 0.00072 D111 0.01036 -0.00014 -0.00212 -0.00003 -0.00215 0.00821 D112 -3.14128 0.00027 0.00977 -0.00001 0.00977 -3.13152 D113 3.13191 0.00034 0.01017 0.00002 0.01018 -3.14109 D114 -0.00566 0.00019 0.00478 0.00003 0.00481 -0.00085 D115 0.00038 -0.00007 -0.00174 -0.00001 -0.00174 -0.00137 D116 -3.13719 -0.00023 -0.00712 0.00000 -0.00712 3.13888 D117 0.00133 -0.00002 -0.00094 0.00001 -0.00094 0.00039 D118 -3.13661 -0.00015 -0.00527 0.00000 -0.00527 3.14131 D119 3.13885 0.00013 0.00450 0.00000 0.00450 -3.13984 D120 0.00091 0.00000 0.00018 -0.00001 0.00017 0.00108 D121 3.14045 -0.00031 -0.00818 0.00000 -0.00818 3.13226 D122 -0.00202 0.00010 0.00326 0.00000 0.00326 0.00124 D123 -0.00472 -0.00018 -0.00395 0.00000 -0.00395 -0.00867 D124 3.13601 0.00023 0.00749 0.00001 0.00749 -3.13969 Item Value Threshold Converged? Maximum Force 0.002892 0.000002 NO RMS Force 0.000539 0.000001 NO Maximum Displacement 0.112778 0.000006 NO RMS Displacement 0.019309 0.000004 NO Predicted change in Energy=-2.547309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989289 7.925926 6.668443 2 9 0 -2.028066 10.802573 2.837267 3 9 0 2.391091 9.503440 -0.018402 4 8 0 1.075292 8.397714 4.446885 5 7 0 1.120164 11.155991 5.091856 6 7 0 2.129823 10.893174 5.951634 7 7 0 2.734130 12.507237 4.485944 8 7 0 -0.506327 7.357913 6.483797 9 7 0 3.780805 4.283959 11.991850 10 6 0 3.069079 11.727986 5.548358 11 6 0 1.502040 12.113192 4.226241 12 6 0 -0.106700 10.393120 5.136853 13 6 0 -0.065835 9.168175 4.182007 14 6 0 -1.361387 8.310741 4.364315 15 6 0 -1.360516 7.093220 3.428838 16 6 0 -1.492542 7.854205 5.793673 17 6 0 -2.206023 7.240242 8.036242 18 6 0 -0.887205 7.011815 7.763671 19 6 0 2.993736 4.748877 11.278664 20 6 0 0.112504 6.436700 8.682814 21 6 0 -0.104904 6.412654 10.065320 22 6 0 0.834176 5.857676 10.919690 23 6 0 2.016746 5.323100 10.396633 24 6 0 2.249646 5.351336 9.017796 25 6 0 1.301592 5.905102 8.171586 26 6 0 0.050724 9.656759 2.740813 27 6 0 1.176477 9.341422 1.982411 28 6 0 1.295332 9.822054 0.688322 29 6 0 0.327080 10.619342 0.100360 30 6 0 -0.801604 10.940795 0.845927 31 6 0 -0.918365 10.458453 2.138012 32 1 0 4.028801 11.781404 6.041968 33 1 0 0.858140 12.485149 3.442183 34 1 0 0.938906 7.978367 5.313637 35 1 0 -2.220442 8.942552 4.126735 36 1 0 -2.753918 7.027456 8.941906 37 1 0 -1.006058 6.846931 10.484569 38 1 0 0.661378 5.844276 11.989705 39 1 0 3.168012 4.938908 8.615819 40 1 0 1.476340 5.924395 7.102357 41 1 0 1.956666 8.728627 2.413361 42 1 0 0.456262 10.978509 -0.913330 43 1 0 -1.590897 11.560796 0.437838 44 1 0 -0.943675 11.046018 4.885666 45 1 0 -0.221400 10.056343 6.167737 46 1 0 -0.473978 6.482397 3.610497 47 1 0 -2.250597 6.482266 3.596861 48 1 0 -1.354576 7.413718 2.384625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886405 0.000000 3 F 8.726450 5.419551 0.000000 4 O 4.656041 4.243235 4.784637 0.000000 5 N 5.459537 3.888371 5.519141 2.833036 0.000000 6 N 5.960175 5.195723 6.135222 3.098972 1.351926 7 N 7.649132 5.320011 5.424906 4.431867 2.190406 8 N 2.553788 5.241999 7.434845 2.780596 4.359859 9 N 9.350762 12.650759 13.168919 9.009399 10.095234 10 C 7.239755 5.846989 6.033000 4.034741 2.081788 11 C 6.608296 4.013554 5.061444 3.746408 1.345865 12 C 4.091715 3.024466 5.797167 2.419670 1.445404 13 C 4.033872 2.886162 4.877738 1.402120 2.487133 14 C 2.847306 2.997593 5.891675 2.439628 3.844849 15 C 3.720395 3.815085 5.636238 2.944704 5.042371 16 C 1.735113 4.209513 7.182117 2.950086 4.268556 17 C 1.718879 6.304857 9.546351 4.999025 5.921657 18 C 2.540449 6.319879 8.804322 4.095507 5.323751 19 C 8.194167 11.537891 12.271625 7.979201 9.101538 20 C 3.987055 7.603507 9.503053 4.766092 6.015153 21 C 4.706213 8.672640 10.838099 6.074548 6.981073 22 C 6.080267 9.897980 11.634322 6.957523 7.881471 23 C 6.762728 10.174927 11.228906 6.763068 7.935183 24 C 6.292409 9.285135 9.945494 5.617183 7.098081 25 C 4.975422 7.970370 9.011712 4.487507 6.090114 26 C 5.259633 2.375618 3.621339 2.354913 2.986436 27 C 6.427762 3.624202 2.346229 2.640919 3.600622 28 C 7.597047 4.077298 1.342260 4.025415 4.604475 29 C 7.835337 3.615376 2.349358 4.938394 5.082520 30 C 6.912098 2.342808 3.606432 4.791336 4.665556 31 C 5.588132 1.356028 4.063825 3.681332 3.656140 32 H 8.031859 6.921983 6.678271 4.766221 3.123143 33 H 6.782181 3.395169 4.818317 4.214701 2.134652 34 H 4.155594 4.786593 5.732829 0.972477 3.190507 35 H 2.843401 2.271435 6.225994 3.355772 4.121944 36 H 2.455867 7.214221 10.624911 6.061820 6.846620 37 H 4.433988 8.670227 11.353856 6.571953 7.222892 38 H 6.780595 10.751043 12.671859 7.974051 8.718091 39 H 7.115258 9.735166 9.797364 5.807136 7.433984 40 H 4.912866 7.366714 8.021942 3.650983 5.615921 41 H 6.573624 4.512100 2.588925 2.240881 3.710279 42 H 8.869801 4.502201 2.592351 5.981271 6.044380 43 H 7.347667 2.554071 4.505230 5.760739 5.401260 44 H 4.134949 2.330474 6.127813 3.358909 2.077027 45 H 3.528539 3.861727 6.737887 2.719152 2.041210 46 H 4.214451 4.655856 5.523063 2.601580 5.155404 47 H 3.473390 4.392215 6.613840 3.931032 5.953213 48 H 4.613647 3.484654 4.916452 3.335479 5.240043 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441909 6.403711 0.000000 9 N 9.104486 11.182864 7.626751 0.000000 10 C 1.319751 1.359465 5.723296 9.871103 0.000000 11 C 2.204436 1.319380 5.634073 11.260299 2.086142 12 C 2.432275 3.600484 3.344614 9.971235 3.469405 13 C 3.305770 4.368239 2.961304 9.982277 4.271678 14 C 4.623537 5.865034 2.476129 10.041733 5.719138 15 C 5.743397 6.869874 3.183155 10.375466 6.752386 16 C 4.730942 6.420718 1.301997 8.886632 5.989553 17 C 6.040618 8.046798 2.304972 7.760705 7.359083 18 C 5.239359 7.352361 1.379467 6.863600 6.542328 19 C 8.177774 10.315066 6.484464 1.159422 9.030507 20 C 5.602596 7.831862 2.463181 5.388918 6.823771 21 C 6.480083 8.736904 3.725850 4.831314 7.663541 22 C 7.191420 9.445611 4.870812 3.508380 8.264777 23 C 7.127168 9.330739 5.081008 2.595465 8.101588 24 C 6.334640 8.484062 4.247692 3.511231 7.305486 25 C 5.522229 7.695732 2.868425 4.834151 6.626560 26 C 4.020043 4.286183 4.427745 11.329702 4.613323 27 C 4.367096 4.326238 5.198905 11.513006 4.689733 28 C 5.435635 4.868498 6.550229 12.830347 5.513502 29 C 6.128807 5.347091 7.216631 13.909451 6.199058 30 C 5.887595 5.310826 6.686540 13.767481 6.141230 31 C 4.901444 4.801148 5.354341 12.542117 5.398322 32 H 2.098387 2.150399 6.350581 9.574668 1.080542 33 H 3.232477 2.146919 6.115696 12.202388 3.146032 34 H 3.212697 4.941514 1.960341 8.143928 4.318839 35 H 5.104899 6.114229 3.317380 10.935149 6.144810 36 H 6.909156 8.944399 3.347113 7.715669 8.216961 37 H 6.837641 9.056024 4.064112 5.635137 8.049696 38 H 8.006622 10.246842 5.828349 3.487896 9.050194 39 H 6.605225 8.632712 4.888545 3.493144 7.450549 40 H 5.141980 7.194543 2.523600 5.648781 6.215576 41 H 4.151461 4.379263 4.951126 10.715876 4.479043 42 H 7.066528 6.056224 8.291730 14.913525 7.010131 43 H 6.685165 5.999064 7.442724 14.673198 6.918146 44 H 3.256692 3.977586 4.043194 10.887792 4.123886 45 H 2.505042 4.191714 2.731777 9.124601 3.742361 46 H 5.631665 6.881646 3.003902 9.653154 6.620027 47 H 6.647491 7.870084 3.484771 10.568169 7.721713 48 H 6.080395 6.861267 4.186389 11.334297 6.941962 11 12 13 14 15 11 C 0.000000 12 C 2.525055 0.000000 13 C 3.336662 1.553670 0.000000 14 C 4.762028 2.550952 1.564252 0.000000 15 C 5.833540 3.921569 2.559082 1.535407 0.000000 16 C 5.437217 2.966153 2.521800 1.506218 2.487765 17 C 7.211898 4.770142 4.811700 3.916941 4.686648 18 C 6.651763 4.352308 4.260617 3.669834 4.361357 19 C 10.305094 8.898991 8.902456 8.914157 9.277674 20 C 7.349450 5.317439 5.267829 4.932932 5.495915 21 C 8.317045 6.335132 6.496752 6.138643 6.788418 22 C 9.185847 7.409231 7.560806 7.335596 7.902918 23 C 9.189342 7.607852 7.598903 7.531709 7.942883 24 C 8.321094 6.784812 6.581380 6.591852 6.877781 25 C 7.358417 5.597785 5.332377 5.232004 5.567055 26 C 3.216656 2.511576 1.526218 2.538027 3.006112 27 C 3.580987 3.564143 2.532109 3.629948 3.685498 28 C 4.220061 4.699068 3.806071 4.780706 4.691534 29 C 4.542577 5.060198 4.349725 5.134381 5.134226 30 C 4.255328 4.381197 3.848762 4.428273 4.667723 31 C 3.599614 3.107429 2.563111 3.124958 3.631324 32 H 3.129132 4.455214 5.201391 6.626775 7.606067 33 H 1.080604 2.859967 3.521844 4.816878 5.830567 34 H 4.312346 2.637343 1.925029 2.510584 3.102143 35 H 4.890780 2.755429 2.167093 1.092523 2.155588 36 H 8.137284 5.728341 5.870699 4.953817 5.686811 37 H 8.555158 6.479380 6.781923 6.302896 7.068920 38 H 10.013859 8.260963 8.516882 8.265688 8.884614 39 H 8.574042 7.250888 6.928431 7.068239 7.214804 40 H 6.824508 5.132127 4.629132 4.609145 4.786298 41 H 3.866329 3.800714 2.722467 3.871735 3.835290 42 H 5.366223 6.104451 5.432527 6.186628 6.103324 43 H 4.921727 5.064291 4.697792 5.102231 5.381300 44 H 2.748677 1.090825 2.189071 2.815676 4.233287 45 H 3.312141 1.090549 2.180863 2.756634 4.192762 46 H 5.999136 4.214073 2.776078 2.167620 1.091813 47 H 6.796008 4.718330 3.511365 2.173246 1.092584 48 H 5.799729 4.243676 2.823040 2.173447 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432102 0.000000 18 C 2.226420 1.365926 0.000000 19 C 7.736594 6.614960 5.704189 0.000000 20 C 3.596197 2.537578 1.474788 4.229502 0.000000 21 C 4.717051 3.035911 2.503712 3.720475 1.399702 22 C 5.972922 4.412320 3.775665 2.453976 2.420680 23 C 6.317344 5.203715 4.268158 1.436044 2.793459 24 C 5.537444 4.938056 3.764286 2.455230 2.420248 25 C 4.154595 3.755566 2.486371 3.722116 1.399243 26 C 3.866630 6.242918 5.753655 10.278304 6.758696 27 C 4.884792 7.246043 6.565731 10.526834 7.380031 28 C 6.140789 8.539155 7.919690 11.864951 8.761941 29 C 6.585653 8.989614 8.556581 12.904569 9.549820 30 C 5.872361 8.207748 7.956092 12.711667 9.085113 31 C 4.525002 6.841349 6.597600 11.465397 7.750589 32 H 6.780101 7.966951 7.062603 8.828975 7.132834 33 H 5.700952 7.616005 7.188802 11.217002 8.037657 34 H 2.481490 4.224687 3.204929 7.087559 3.796187 35 H 2.119675 4.264072 4.328114 9.794114 5.699104 36 H 3.490838 1.079673 2.207510 6.609682 2.938112 37 H 4.822423 2.754798 2.728479 4.585932 2.160044 38 H 6.860757 5.079426 4.649797 2.673083 3.404079 39 H 6.179339 5.874716 4.633345 2.675300 3.403527 40 H 3.775061 4.020372 2.684430 4.596289 2.149500 41 H 4.907970 7.152627 6.297688 9.772796 6.925310 42 H 7.651340 10.057696 9.634828 13.924504 10.622249 43 H 6.514097 8.762495 8.651950 13.599435 9.855840 44 H 3.363541 5.099371 4.955895 9.799369 6.064624 45 H 2.570046 3.919243 3.501350 8.039146 4.420285 46 H 2.772290 4.812643 4.207125 8.592493 5.106315 47 H 2.698675 4.503845 4.416058 9.461383 5.608319 48 H 3.440156 5.718027 5.414250 10.252470 6.540190 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407964 1.399225 0.000000 24 C 2.787043 2.424281 1.398654 0.000000 25 C 2.412896 2.787974 2.408528 1.386194 0.000000 26 C 8.012293 9.052119 9.014290 7.922905 6.718102 27 C 8.692124 9.598365 9.362269 8.158989 7.080242 28 C 10.075354 10.982252 10.724380 9.501482 8.446407 29 C 10.825121 11.831674 11.701213 10.534173 9.397788 30 C 10.294982 11.401516 11.433179 10.360097 9.134928 31 C 8.937137 10.067592 10.158324 9.135117 7.878149 32 H 7.880251 8.311941 8.044947 7.305253 6.819374 33 H 9.037068 9.991851 10.049959 9.160515 8.115474 34 H 5.110722 5.994675 5.835155 4.726534 3.549344 35 H 6.792840 8.061724 8.388433 7.536643 6.163736 36 H 2.942332 4.260803 5.270701 5.277385 4.277878 37 H 1.084640 2.134108 3.386315 3.871412 3.400320 38 H 2.147906 1.083961 2.155579 3.405559 3.871899 39 H 3.871041 3.405693 2.155068 1.084010 2.148115 40 H 3.393799 3.871544 3.392027 2.143665 1.083586 41 H 8.256287 9.047651 8.679508 7.423644 6.446594 42 H 11.903474 12.899074 12.741037 11.554590 10.439815 43 H 11.018164 12.176854 12.292337 11.266004 10.008208 44 H 7.000030 8.154085 8.478599 7.726655 6.501347 45 H 5.336777 6.428382 6.730263 6.030422 4.854659 46 H 6.465742 7.451567 7.321156 6.159246 4.928433 47 H 6.815409 7.970556 8.111152 7.135665 5.820590 48 H 7.845819 8.947583 8.940289 7.825777 6.543705 26 27 28 29 30 26 C 0.000000 27 C 1.393532 0.000000 28 C 2.406053 1.385569 0.000000 29 C 2.823992 2.428306 1.385236 0.000000 30 C 2.442500 2.786107 2.381923 1.390370 0.000000 31 C 1.394710 2.379146 2.721592 2.393542 1.384114 32 H 5.588992 5.528948 6.322375 7.096184 7.144108 33 H 3.023844 3.480703 3.855770 3.864071 3.446785 34 H 3.197701 3.607135 4.991970 5.875997 5.636115 35 H 2.754826 4.036866 4.995686 5.051058 4.095092 36 H 7.296082 8.320878 9.608739 10.028316 9.201665 37 H 8.305280 9.125384 10.493532 11.128348 10.474013 38 H 10.022471 10.613260 11.997744 12.816767 12.340932 39 H 8.154220 8.206731 9.497224 10.623148 10.590171 40 H 5.914895 6.162778 7.507620 8.508307 8.336439 41 H 2.145057 1.081633 2.146790 3.402988 3.867634 42 H 3.906948 3.403539 2.146325 1.083170 2.163015 43 H 3.409395 3.869069 3.378800 2.163068 1.083477 44 H 2.742128 3.978641 4.912122 4.969509 4.043606 45 H 3.460856 4.470137 5.690286 6.118077 5.425916 46 H 3.332902 3.680854 4.777329 5.484256 5.256186 47 H 4.013265 4.746162 5.673393 5.998777 5.435595 48 H 2.670763 3.206875 3.962265 4.280404 3.887627 31 32 33 34 35 31 C 0.000000 32 H 6.439373 0.000000 33 H 2.994050 4.160195 0.000000 34 H 4.436764 4.953888 4.880569 0.000000 35 H 2.819287 7.126026 4.743024 3.509967 0.000000 36 H 7.837982 8.775816 8.548704 5.263603 5.209420 37 H 9.094822 8.332798 9.211945 5.639287 6.803558 38 H 10.992819 9.053430 10.825896 7.014360 8.929193 39 H 9.440648 7.361075 9.436513 5.011151 8.075672 40 H 7.137017 6.476421 7.538073 2.776176 5.624038 41 H 3.366589 5.174938 4.046813 3.163911 4.519917 42 H 3.386849 7.860270 4.626226 6.928846 6.059053 43 H 2.134959 7.939518 3.984759 6.557981 4.567219 44 H 2.809889 5.157843 2.720529 3.624604 2.575011 45 H 4.109275 4.588666 3.806987 2.528592 3.066332 46 H 4.263181 7.366583 6.151089 2.671115 3.060882 47 H 4.439948 8.572645 6.761862 3.919000 2.516879 48 H 3.085694 7.837958 5.633290 3.762712 2.474269 36 37 38 39 40 36 H 0.000000 37 H 2.338250 0.000000 38 H 4.727922 2.459897 0.000000 39 H 6.287895 4.955364 4.299536 0.000000 40 H 4.742971 4.295663 4.955477 2.474572 0.000000 41 H 8.228335 8.801302 10.084821 7.368841 5.484626 42 H 11.092419 12.211487 13.888510 11.603234 9.530785 43 H 9.706851 11.113027 13.084226 11.548853 9.251637 44 H 5.989900 6.998853 8.949954 8.253291 6.082863 45 H 4.825331 5.436087 7.239897 6.608279 4.563861 46 H 5.824014 6.904264 8.479821 6.379632 4.038341 47 H 5.396302 7.008736 8.906540 7.545410 5.146823 48 H 6.716048 8.127226 9.939053 8.087414 5.699927 41 42 43 44 45 41 H 0.000000 42 H 4.287196 0.000000 43 H 4.950665 2.521027 0.000000 44 H 4.460334 5.965965 4.524054 0.000000 45 H 4.538959 7.172944 6.080349 1.773372 0.000000 46 H 3.519476 6.445570 6.091257 4.761650 4.401859 47 H 4.914048 6.919906 6.017150 4.919034 4.847790 48 H 3.562883 5.182989 4.587383 4.429182 4.751789 46 47 48 46 H 0.000000 47 H 1.776671 0.000000 48 H 1.773576 1.771996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327622 0.0729503 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5815509552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5391001626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000234 0.005719 -0.009548 Rot= 1.000000 -0.000255 0.000038 0.000005 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3008 2536. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2936 914. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 11 cycles NFock= 11 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 -0.000002257 0.000001826 0.000001970 2 9 0.000002005 0.000001437 -0.000000502 3 9 0.000000819 -0.000000425 -0.000002085 4 8 0.000003990 0.000002071 -0.000005132 5 7 0.000003147 0.000002050 -0.000003277 6 7 -0.000001835 -0.000002552 0.000003216 7 7 0.000000201 -0.000003036 0.000002982 8 7 -0.000000064 0.000000140 0.000004431 9 7 -0.000003414 -0.000000758 -0.000003807 10 6 -0.000001369 0.000004936 -0.000005014 11 6 0.000001806 -0.000001513 0.000002783 12 6 0.000001378 0.000004629 -0.000000138 13 6 -0.000002049 -0.000001479 0.000003473 14 6 -0.000001518 0.000003252 -0.000003945 15 6 -0.000001271 -0.000000001 -0.000001557 16 6 0.000002379 -0.000003016 0.000004011 17 6 -0.000000197 -0.000001574 0.000000161 18 6 0.000001903 0.000000785 -0.000007475 19 6 0.000003956 -0.000003100 0.000002066 20 6 -0.000000468 -0.000001121 -0.000001552 21 6 0.000000938 -0.000004653 0.000001183 22 6 -0.000000349 -0.000000200 -0.000002917 23 6 -0.000002082 -0.000001395 -0.000005948 24 6 -0.000003800 -0.000000215 0.000001048 25 6 0.000002672 0.000000360 0.000002113 26 6 0.000003024 -0.000000023 -0.000004195 27 6 -0.000004034 0.000001198 0.000003801 28 6 -0.000000673 0.000002093 0.000003295 29 6 -0.000000061 0.000000556 -0.000000466 30 6 -0.000001585 0.000000544 0.000003516 31 6 0.000002061 -0.000000102 0.000002106 32 1 -0.000001307 -0.000002411 -0.000000634 33 1 0.000001578 0.000000333 0.000002189 34 1 -0.000003450 -0.000000098 0.000002600 35 1 0.000001242 0.000000232 0.000001064 36 1 -0.000001229 0.000000098 0.000000222 37 1 0.000000324 0.000000215 0.000000874 38 1 0.000000477 -0.000000865 -0.000000111 39 1 0.000000067 -0.000001083 -0.000000733 40 1 -0.000000056 -0.000001613 -0.000000447 41 1 -0.000000558 0.000001543 -0.000000083 42 1 0.000000127 0.000002270 -0.000000626 43 1 -0.000000476 0.000001859 0.000000322 44 1 0.000001219 0.000000019 0.000000662 45 1 -0.000000207 -0.000002258 0.000000707 46 1 0.000000377 0.000000345 0.000000310 47 1 -0.000001379 0.000000240 -0.000000650 48 1 -0.000000004 0.000000461 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007475 RMS 0.000002226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005842 RMS 0.000001254 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 DE= -2.55D-04 DEPred=-2.55D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4090D-02 4.0234D-01 Trust test= 1.00D+00 RLast= 1.34D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00111 0.00195 0.00323 0.00400 0.00570 Eigenvalues --- 0.00699 0.00757 0.00958 0.01085 0.01203 Eigenvalues --- 0.01402 0.01536 0.01701 0.01852 0.01876 Eigenvalues --- 0.01975 0.02029 0.02075 0.02101 0.02123 Eigenvalues --- 0.02159 0.02174 0.02207 0.02240 0.02259 Eigenvalues --- 0.02291 0.02358 0.02440 0.02559 0.02592 Eigenvalues --- 0.02734 0.03261 0.03424 0.03931 0.04048 Eigenvalues --- 0.04189 0.04816 0.05127 0.05243 0.05504 Eigenvalues --- 0.05592 0.05660 0.05845 0.06510 0.07311 Eigenvalues --- 0.07667 0.07963 0.08353 0.09089 0.10243 Eigenvalues --- 0.12306 0.12878 0.13275 0.13893 0.14505 Eigenvalues --- 0.14895 0.15207 0.15505 0.15595 0.15765 Eigenvalues --- 0.15847 0.15966 0.16000 0.16584 0.16969 Eigenvalues --- 0.17367 0.18201 0.18886 0.19411 0.19826 Eigenvalues --- 0.20276 0.20994 0.21514 0.22008 0.22233 Eigenvalues --- 0.22386 0.22619 0.22887 0.23554 0.24120 Eigenvalues --- 0.24451 0.24987 0.25283 0.26310 0.27503 Eigenvalues --- 0.28445 0.29199 0.29497 0.30035 0.31346 Eigenvalues --- 0.32593 0.32801 0.33467 0.34037 0.34181 Eigenvalues --- 0.34533 0.34588 0.34734 0.35045 0.35294 Eigenvalues --- 0.35480 0.35499 0.35583 0.35628 0.35686 Eigenvalues --- 0.35816 0.36342 0.36361 0.36661 0.37349 Eigenvalues --- 0.37651 0.39029 0.39390 0.41321 0.41919 Eigenvalues --- 0.42723 0.43476 0.43742 0.44880 0.45509 Eigenvalues --- 0.45675 0.46197 0.46935 0.47695 0.48088 Eigenvalues --- 0.49173 0.49670 0.50423 0.50761 0.51598 Eigenvalues --- 0.52591 0.53531 0.54008 0.55081 0.58735 Eigenvalues --- 0.62034 0.66386 1.25389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 116 115 114 RFO step: Lambda=-7.66652544D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.10395 0.00009 0.89596 Iteration 1 RMS(Cart)= 0.00006419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00001 0.00000 0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53650 0.00000 0.00001 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00001 0.00000 0.00001 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54332 0.00000 -0.00001 0.00000 -0.00001 2.54331 R9 2.73142 0.00000 -0.00001 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00001 2.49397 R11 2.56902 0.00000 -0.00001 0.00000 -0.00002 2.56900 R12 2.49327 0.00000 0.00000 0.00000 -0.00001 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60682 0.00000 -0.00001 -0.00001 -0.00002 2.60680 R15 2.19099 0.00000 0.00000 0.00000 -0.00001 2.19098 R16 2.04193 0.00000 0.00000 0.00000 -0.00001 2.04192 R17 2.04205 0.00000 0.00000 0.00000 -0.00001 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00001 2.93602 R19 2.06136 0.00000 0.00000 0.00000 -0.00001 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 -0.00001 -0.00001 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00001 0.00000 0.00001 2.90151 R24 2.84634 0.00000 0.00001 0.00001 0.00002 2.84636 R25 2.06457 0.00000 0.00000 0.00000 -0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00001 0.00001 2.71374 R33 2.64505 0.00000 0.00000 0.00000 0.00001 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61836 0.00000 0.00000 0.00000 -0.00001 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64307 0.00000 -0.00001 0.00000 -0.00001 2.64306 R40 2.61953 0.00000 -0.00001 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63339 -0.00001 -0.00001 0.00000 -0.00001 2.63338 R44 2.63562 0.00000 -0.00001 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61771 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61560 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86626 -0.00001 -0.00002 0.00001 -0.00002 1.86624 A3 1.91281 0.00000 0.00000 0.00000 0.00001 1.91282 A4 2.10774 0.00000 -0.00001 0.00000 -0.00001 2.10773 A5 2.26041 0.00000 0.00001 0.00000 0.00000 2.26041 A6 1.78668 0.00000 -0.00001 0.00000 -0.00001 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01090 0.00000 0.00001 0.00000 0.00000 2.01091 A10 2.12210 0.00000 -0.00001 0.00000 -0.00001 2.12208 A11 2.15017 0.00000 0.00001 0.00000 0.00001 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20989 0.00000 0.00000 0.00000 0.00000 2.20989 A15 1.95483 0.00000 -0.00001 -0.00001 -0.00002 1.95481 A16 1.90520 0.00000 0.00001 -0.00001 0.00000 1.90520 A17 1.85635 0.00000 0.00001 0.00001 0.00002 1.85637 A18 1.92897 0.00000 0.00001 0.00000 0.00001 1.92898 A19 1.91797 0.00000 -0.00002 0.00000 -0.00002 1.91795 A20 1.89844 0.00000 0.00001 0.00000 0.00001 1.89845 A21 1.91616 0.00000 -0.00001 0.00000 -0.00001 1.91615 A22 1.92926 0.00000 0.00001 -0.00002 -0.00001 1.92925 A23 1.86726 0.00000 0.00000 0.00000 -0.00001 1.86726 A24 1.91639 0.00000 0.00001 0.00001 0.00002 1.91641 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90704 A26 1.92707 0.00000 -0.00001 0.00001 0.00001 1.92707 A27 1.94247 0.00000 0.00000 -0.00001 0.00000 1.94247 A28 1.92715 0.00000 0.00001 -0.00002 -0.00001 1.92714 A29 1.88483 0.00000 0.00000 0.00001 0.00000 1.88484 A30 1.91546 0.00000 -0.00002 0.00000 -0.00002 1.91544 A31 1.90342 0.00000 0.00001 0.00001 0.00002 1.90344 A32 1.88934 0.00000 0.00000 0.00001 0.00001 1.88934 A33 1.92060 0.00000 -0.00001 0.00000 -0.00001 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00001 1.92758 A35 1.92813 0.00000 0.00000 0.00000 0.00001 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 -0.00001 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11166 0.00000 -0.00001 0.00000 -0.00001 2.11165 A44 2.24515 0.00000 0.00001 0.00000 0.00001 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00001 0.00001 2.08166 A47 2.20848 0.00000 -0.00001 -0.00001 -0.00002 2.20846 A48 2.11413 0.00000 0.00000 0.00000 0.00001 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07869 0.00000 0.00000 0.00000 -0.00001 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00001 2.09897 A53 2.07731 0.00000 0.00000 0.00000 -0.00001 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08901 A55 2.10086 0.00000 0.00000 0.00001 0.00001 2.10087 A56 2.09326 0.00000 0.00000 -0.00001 -0.00001 2.09325 A57 2.09227 0.00000 0.00000 -0.00001 -0.00002 2.09225 A58 2.09473 0.00000 0.00000 0.00001 0.00001 2.09474 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09320 0.00000 0.00000 0.00000 -0.00001 2.09319 A62 2.10022 0.00000 0.00000 0.00001 0.00001 2.10023 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10592 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 -0.00001 0.00000 -0.00001 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00001 2.09806 A67 2.14013 0.00000 -0.00001 0.00000 -0.00001 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 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-3.14062 0.00000 0.00003 0.00000 0.00003 -3.14059 D50 2.03893 0.00000 0.00002 -0.00003 -0.00001 2.03893 D51 -1.06717 0.00000 0.00002 0.00000 0.00002 -1.06715 D52 -2.13481 0.00000 0.00003 -0.00001 0.00002 -2.13479 D53 1.04227 0.00000 0.00003 0.00002 0.00004 1.04232 D54 1.00272 0.00000 0.00007 0.00003 0.00010 1.00281 D55 3.10055 0.00000 0.00007 0.00003 0.00010 3.10065 D56 -1.08987 0.00000 0.00007 0.00004 0.00011 -1.08977 D57 -1.13586 0.00000 0.00007 0.00006 0.00013 -1.13573 D58 0.96198 0.00000 0.00007 0.00006 0.00012 0.96210 D59 3.05474 0.00000 0.00007 0.00006 0.00014 3.05488 D60 3.08036 0.00000 0.00007 0.00005 0.00012 3.08047 D61 -1.10499 0.00000 0.00007 0.00004 0.00011 -1.10488 D62 0.98777 0.00000 0.00008 0.00005 0.00012 0.98789 D63 2.36427 0.00000 0.00003 -0.00009 -0.00006 2.36421 D64 -0.79066 0.00000 0.00000 -0.00003 -0.00003 -0.79069 D65 -1.77128 0.00000 0.00003 -0.00011 -0.00008 -1.77136 D66 1.35698 0.00000 -0.00001 -0.00005 -0.00005 1.35692 D67 0.30438 0.00000 0.00003 -0.00009 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3.13880 0.00000 -0.00003 0.00000 -0.00003 3.13878 D87 -3.11429 0.00000 0.00001 0.00002 0.00004 -3.11425 D88 0.01721 0.00000 0.00001 0.00002 0.00003 0.01724 D89 3.13983 0.00000 0.00001 0.00002 0.00003 3.13986 D90 0.00178 0.00000 0.00002 0.00001 0.00003 0.00182 D91 0.00829 0.00000 0.00001 0.00003 0.00004 0.00833 D92 -3.12976 0.00000 0.00003 0.00002 0.00005 -3.12972 D93 3.13978 0.00000 0.00001 -0.00002 -0.00001 3.13977 D94 0.00055 0.00000 0.00000 -0.00003 -0.00003 0.00052 D95 -0.00536 0.00000 0.00000 -0.00002 -0.00002 -0.00538 D96 3.13860 0.00000 -0.00001 -0.00002 -0.00004 3.13856 D97 -0.00011 0.00000 -0.00001 0.00000 -0.00002 -0.00013 D98 -3.13638 0.00000 0.00001 0.00000 0.00000 -3.13637 D99 3.13911 0.00000 -0.00001 0.00001 0.00000 3.13911 D100 0.00284 0.00000 0.00002 0.00000 0.00002 0.00286 D101 -3.10714 0.00000 -0.00002 0.00002 0.00000 -3.10714 D102 0.02518 0.00000 -0.00002 0.00001 -0.00001 0.02516 D103 0.00086 0.00000 -0.00001 -0.00001 -0.00002 0.00084 D104 3.13318 0.00000 -0.00001 -0.00002 -0.00004 3.13315 D105 -0.02556 0.00000 0.00001 -0.00001 0.00000 -0.02555 D106 3.10527 0.00000 0.00002 -0.00001 0.00000 3.10527 D107 -3.13268 0.00000 0.00001 0.00002 0.00002 -3.13266 D108 -0.00186 0.00000 0.00001 0.00001 0.00003 -0.00184 D109 3.14045 0.00000 0.00003 0.00001 0.00004 3.14049 D110 0.00072 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00821 0.00000 0.00003 0.00002 0.00005 0.00826 D112 -3.13152 0.00000 0.00001 0.00001 0.00002 -3.13150 D113 -3.14109 0.00000 -0.00002 -0.00001 -0.00002 -3.14111 D114 -0.00085 0.00000 -0.00002 -0.00002 -0.00004 -0.00089 D115 -0.00137 0.00000 0.00000 0.00001 0.00001 -0.00135 D116 3.13888 0.00000 0.00000 -0.00001 -0.00001 3.13887 D117 0.00039 0.00000 -0.00001 0.00000 -0.00001 0.00038 D118 3.14131 0.00000 0.00000 0.00000 -0.00001 3.14130 D119 -3.13984 0.00000 0.00000 0.00001 0.00001 -3.13982 D120 0.00108 0.00000 0.00001 0.00001 0.00001 0.00109 D121 3.13226 0.00000 0.00000 -0.00001 -0.00001 3.13225 D122 0.00124 0.00000 0.00000 -0.00001 -0.00001 0.00123 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00868 D124 -3.13969 0.00000 -0.00001 -0.00001 -0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000415 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.161120D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989268 7.925956 6.668456 2 9 0 -2.028088 10.802599 2.837251 3 9 0 2.391063 9.503464 -0.018417 4 8 0 1.075280 8.397774 4.446889 5 7 0 1.120125 11.155998 5.091853 6 7 0 2.129777 10.893115 5.951618 7 7 0 2.734139 12.507182 4.485956 8 7 0 -0.506304 7.357933 6.483798 9 7 0 3.780708 4.283841 11.991896 10 6 0 3.069065 11.727894 5.548339 11 6 0 1.502030 12.113201 4.226259 12 6 0 -0.106756 10.393157 5.136830 13 6 0 -0.065867 9.168201 4.181995 14 6 0 -1.361384 8.310722 4.364294 15 6 0 -1.360427 7.093163 3.428861 16 6 0 -1.492529 7.854204 5.793669 17 6 0 -2.205990 7.240273 8.036250 18 6 0 -0.887173 7.011847 7.763668 19 6 0 2.993688 4.748790 11.278682 20 6 0 0.112527 6.436720 8.682817 21 6 0 -0.104881 6.412677 10.065327 22 6 0 0.834183 5.857681 10.919694 23 6 0 2.016732 5.323064 10.396633 24 6 0 2.249644 5.351314 9.017805 25 6 0 1.301613 5.905116 8.171597 26 6 0 0.050701 9.656778 2.740799 27 6 0 1.176459 9.341464 1.982407 28 6 0 1.295312 9.822095 0.688316 29 6 0 0.327052 10.619364 0.100346 30 6 0 -0.801635 10.940812 0.845914 31 6 0 -0.918388 10.458473 2.137999 32 1 0 4.028803 11.781223 6.041919 33 1 0 0.858137 12.485214 3.442226 34 1 0 0.938876 7.978426 5.313642 35 1 0 -2.220461 8.942490 4.126689 36 1 0 -2.753880 7.027512 8.941922 37 1 0 -1.006000 6.847017 10.484587 38 1 0 0.661404 5.844303 11.989713 39 1 0 3.168014 4.938880 8.615838 40 1 0 1.476374 5.924414 7.102370 41 1 0 1.956666 8.728696 2.413363 42 1 0 0.456234 10.978538 -0.913343 43 1 0 -1.590934 11.560805 0.437821 44 1 0 -0.943707 11.046068 4.885612 45 1 0 -0.221493 10.056371 6.167710 46 1 0 -0.473914 6.482340 3.610652 47 1 0 -2.250534 6.482224 3.596805 48 1 0 -1.354356 7.413613 2.384634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886417 0.000000 3 F 8.726441 5.419547 0.000000 4 O 4.656020 4.243231 4.784642 0.000000 5 N 5.459484 3.888363 5.519149 2.832983 0.000000 6 N 5.960076 5.195701 6.135203 3.098854 1.351924 7 N 7.649073 5.320021 5.424887 4.431768 2.190398 8 N 2.553793 5.242027 7.434840 2.780589 4.359826 9 N 9.350753 12.650843 13.169025 9.009491 10.095338 10 C 7.239668 5.846976 6.032955 4.034609 2.081780 11 C 6.608260 4.013571 5.061461 3.746357 1.345861 12 C 4.091679 3.024437 5.797174 2.419666 1.445402 13 C 4.033849 2.886157 4.877742 1.402121 2.487118 14 C 2.847317 2.997633 5.891660 2.439617 3.844844 15 C 3.720436 3.815192 5.636219 2.944666 5.042352 16 C 1.735116 4.209545 7.182110 2.950073 4.268532 17 C 1.718879 6.304871 9.546340 4.999005 5.921607 18 C 2.540450 6.319894 8.804308 4.095490 5.323705 19 C 8.194165 11.537963 12.271697 7.979272 9.101616 20 C 3.987055 7.603537 9.503059 4.766101 6.015137 21 C 4.706212 8.672670 10.838109 6.074556 6.981059 22 C 6.080260 9.898015 11.634341 6.957543 7.881476 23 C 6.762721 10.174976 11.228942 6.763108 7.935221 24 C 6.292410 9.285190 9.945535 5.617235 7.098118 25 C 4.975428 7.970414 9.011734 4.487541 6.090118 26 C 5.259624 2.375620 3.621336 2.354909 2.986433 27 C 6.427752 3.624196 2.346232 2.640920 3.600605 28 C 7.597042 4.077291 1.342262 4.025416 4.604468 29 C 7.835337 3.615372 2.349357 4.938395 5.082527 30 C 6.912097 2.342801 3.606432 4.791333 4.665561 31 C 5.588133 1.356028 4.063820 3.681326 3.656136 32 H 8.031747 6.921960 6.678178 4.766041 3.123130 33 H 6.782176 3.395214 4.818376 4.214696 2.134647 34 H 4.155550 4.786579 5.732839 0.972481 3.190456 35 H 2.843410 2.271490 6.225974 3.355764 4.121975 36 H 2.455862 7.214226 10.624898 6.061799 6.846558 37 H 4.433996 8.670238 11.353847 6.571938 7.222833 38 H 6.780595 10.751076 12.671874 7.974065 8.718086 39 H 7.115268 9.735232 9.797421 5.807204 7.434035 40 H 4.912883 7.366762 8.021962 3.651023 5.615921 41 H 6.573619 4.512097 2.588923 2.240888 3.710243 42 H 8.869804 4.502196 2.592353 5.981274 6.044387 43 H 7.347671 2.554064 4.505231 5.760736 5.401270 44 H 4.134966 2.330438 6.127791 3.358905 2.077023 45 H 3.528455 3.861683 6.737902 2.719152 2.041223 46 H 4.214404 4.655990 5.523172 2.601573 5.155386 47 H 3.473490 4.392271 6.613785 3.931032 5.953208 48 H 4.613736 3.484825 4.916330 3.335356 5.239994 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441807 6.403640 0.000000 9 N 9.104561 11.182923 7.626773 0.000000 10 C 1.319754 1.359457 5.723190 9.871159 0.000000 11 C 2.204436 1.319377 5.634045 11.260390 2.086135 12 C 2.432266 3.600475 3.344630 9.971362 3.469395 13 C 3.305714 4.368205 2.961309 9.982368 4.271618 14 C 4.623478 5.865013 2.476139 10.041772 5.719082 15 C 5.743297 6.869826 3.183122 10.375410 6.752282 16 C 4.730860 6.420673 1.301999 8.886649 5.989475 17 C 6.040515 8.046725 2.304970 7.760682 7.358984 18 C 5.239251 7.352278 1.379458 6.863602 6.542216 19 C 8.177817 10.315092 6.484481 1.159418 9.030526 20 C 5.602518 7.831794 2.463184 5.388918 6.823679 21 C 6.480017 8.736841 3.725856 4.831295 7.663461 22 C 7.191380 9.445564 4.870815 3.508361 8.264717 23 C 7.127160 9.330719 5.081013 2.595468 8.101556 24 C 6.334622 8.484034 4.247701 3.511249 7.305437 25 C 5.522165 7.695671 2.868433 4.834162 6.626471 26 C 4.020005 4.286165 4.427752 11.329793 4.613277 27 C 4.367043 4.326187 5.198904 11.513102 4.689656 28 C 5.435601 4.868468 6.550231 12.830447 5.513447 29 C 6.128796 5.347102 7.216639 13.909549 6.199041 30 C 5.887585 5.310849 6.686552 13.767572 6.141223 31 C 4.901419 4.801152 5.354356 12.542204 5.398299 32 H 2.098378 2.150394 6.350429 9.574681 1.080538 33 H 3.232474 2.146914 6.115706 12.202491 3.146021 34 H 3.212580 4.941423 1.960312 8.144019 4.318715 35 H 5.104887 6.114259 3.317395 10.935196 6.144807 36 H 6.909046 8.944314 3.347111 7.715628 8.216854 37 H 6.837530 9.055919 4.064117 5.635106 8.049575 38 H 8.006574 10.246782 5.828356 3.487850 9.050125 39 H 6.605219 8.632691 4.888561 3.493170 7.450507 40 H 5.141902 7.194472 2.523613 5.648796 6.215469 41 H 4.151376 4.379162 4.951126 10.715977 4.478916 42 H 7.066521 6.056239 8.291740 14.913627 7.010118 43 H 6.685166 5.999107 7.442740 14.673288 6.918158 44 H 3.256696 3.977578 4.043248 10.887932 4.123886 45 H 2.505056 4.191721 2.731776 9.124739 3.742377 46 H 5.631542 6.881604 3.003778 9.653002 6.619907 47 H 6.647423 7.870049 3.484814 10.568175 7.721637 48 H 6.080254 6.861180 4.186339 11.334189 6.941808 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336658 1.553673 0.000000 14 C 4.762042 2.550968 1.564247 0.000000 15 C 5.833548 3.921583 2.559078 1.535411 0.000000 16 C 5.437207 2.966158 2.521795 1.506228 2.487760 17 C 7.211856 4.770126 4.811686 3.916948 4.686646 18 C 6.651719 4.352308 4.260609 3.669836 4.361322 19 C 10.305158 8.899100 8.902530 8.914189 9.277613 20 C 7.349427 5.317472 5.267848 4.932944 5.495868 21 C 8.317022 6.335164 6.496771 6.138660 6.788382 22 C 9.185838 7.409280 7.560835 7.335611 7.902867 23 C 9.189363 7.607929 7.598950 7.531725 7.942815 24 C 8.321116 6.784893 6.581435 6.591873 6.877714 25 C 7.358409 5.597842 5.332416 5.232022 5.566998 26 C 3.216669 2.511576 1.526218 2.538028 3.006133 27 C 3.580977 3.564139 2.532110 3.629940 3.685496 28 C 4.220064 4.699062 3.806071 4.780701 4.691547 29 C 4.542607 5.060191 4.349726 5.134384 5.134267 30 C 4.255361 4.381181 3.848758 4.428283 4.667790 31 C 3.599636 3.107411 2.563106 3.124976 3.631396 32 H 3.129124 4.455195 5.201301 6.626683 7.605905 33 H 1.080601 2.859965 3.521876 4.816935 5.830644 34 H 4.312298 2.637335 1.925020 2.510554 3.102078 35 H 4.890835 2.755462 2.167090 1.092520 2.155604 36 H 8.137228 5.728312 5.870679 4.953822 5.686815 37 H 8.555091 6.479372 6.781918 6.302913 7.068909 38 H 10.013838 8.261002 8.516906 8.265707 8.884574 39 H 8.574077 7.250983 6.928500 7.068266 7.214738 40 H 6.824497 5.132185 4.629175 4.609165 4.786240 41 H 3.866285 3.800712 2.722473 3.871730 3.835272 42 H 5.366252 6.104443 5.432529 6.186633 6.103371 43 H 4.921771 5.064274 4.697788 5.102247 5.381382 44 H 2.748664 1.090820 2.189078 2.815731 4.233348 45 H 3.312146 1.090552 2.180856 2.756619 4.192740 46 H 5.999161 4.214086 2.776110 2.167617 1.091815 47 H 6.796018 4.718354 3.511366 2.173254 1.092585 48 H 5.799712 4.243675 2.822993 2.173455 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736608 6.614946 5.704194 0.000000 20 C 3.596198 2.537571 1.474790 4.229505 0.000000 21 C 4.717056 3.035906 2.503721 3.720468 1.399706 22 C 5.972924 4.412309 3.775668 2.453971 2.420680 23 C 6.317346 5.203700 4.268157 1.436051 2.793455 24 C 5.537451 4.938046 3.764286 2.455240 2.420247 25 C 4.154602 3.755562 2.486372 3.722121 1.399241 26 C 3.866634 6.242912 5.753649 10.278374 6.758712 27 C 4.884789 7.246032 6.565719 10.526903 7.380040 28 C 6.140789 8.539149 7.919681 11.865023 8.761952 29 C 6.585661 8.989613 8.556578 12.904642 9.549835 30 C 5.872374 8.207748 7.956092 12.711737 9.085130 31 C 4.525018 6.841352 6.597603 11.465466 7.750609 32 H 6.779987 7.966821 7.062449 8.828945 7.132691 33 H 5.700980 7.615992 7.188790 11.217079 8.037662 34 H 2.481449 4.224648 3.204896 7.087630 3.796190 35 H 2.119687 4.264084 4.328123 9.794155 5.699124 36 H 3.490833 1.079672 2.207516 6.609657 2.938105 37 H 4.822431 2.754811 2.728496 4.585919 2.160051 38 H 6.860765 5.079425 4.649808 2.673063 3.404084 39 H 6.179353 5.874713 4.633349 2.675306 3.403529 40 H 3.775073 4.020377 2.684433 4.596293 2.149500 41 H 4.907969 7.152619 6.297678 9.772868 6.925320 42 H 7.651350 10.057697 9.634827 13.924579 10.622266 43 H 6.514115 8.762500 8.651955 13.599506 9.855861 44 H 3.363595 5.099406 4.955939 9.799496 6.064691 45 H 2.570016 3.919194 3.501334 8.039269 4.420318 46 H 2.772211 4.812533 4.206983 8.592331 5.106159 47 H 2.698725 4.503920 4.416107 9.461389 5.608355 48 H 3.440165 5.718049 5.414211 10.252359 6.540121 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407959 1.399225 0.000000 24 C 2.787039 2.424277 1.398647 0.000000 25 C 2.412894 2.787970 2.408519 1.386192 0.000000 26 C 8.012310 9.052144 9.014331 7.922953 6.718134 27 C 8.692135 9.598385 9.362307 8.159034 7.080270 28 C 10.075366 10.982273 10.724419 9.501527 8.446435 29 C 10.825139 11.831699 11.701254 10.534220 9.397819 30 C 10.295001 11.401542 11.433220 10.360144 9.134961 31 C 8.937158 10.067620 10.158366 9.135165 7.878184 32 H 7.880130 8.311837 8.044861 7.305138 6.819218 33 H 9.037066 9.991861 10.050000 9.160562 8.115498 34 H 5.110725 5.994692 5.835197 4.726590 3.549380 35 H 6.792867 8.061750 8.388459 7.536670 6.163759 36 H 2.942322 4.260785 5.270681 5.277372 4.277873 37 H 1.084641 2.134099 3.386308 3.871408 3.400320 38 H 2.147908 1.083962 2.155576 3.405552 3.871896 39 H 3.871038 3.405688 2.155058 1.084011 2.148119 40 H 3.393800 3.871540 3.392017 2.143660 1.083587 41 H 8.256298 9.047671 8.679547 7.423691 6.446624 42 H 11.903492 12.899100 12.741079 11.554638 10.439847 43 H 11.018187 12.176883 12.292380 11.266053 10.008244 44 H 7.000098 8.154164 8.478698 7.726754 6.501426 45 H 5.336808 6.428438 6.730353 6.030517 4.854724 46 H 6.465591 7.451404 7.320982 6.159082 4.928276 47 H 6.815456 7.970586 8.111158 7.135671 5.820612 48 H 7.845770 8.947507 8.940177 7.825653 6.543598 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406049 1.385570 0.000000 29 C 2.823993 2.428308 1.385234 0.000000 30 C 2.442500 2.786106 2.381921 1.390372 0.000000 31 C 1.394710 2.379139 2.721585 2.393540 1.384111 32 H 5.588914 5.528827 6.322280 7.096138 7.144081 33 H 3.023905 3.480742 3.855820 3.864144 3.446862 34 H 3.197694 3.607138 4.991974 5.875997 5.636107 35 H 2.754828 4.036855 4.995676 5.051057 4.095100 36 H 7.296071 8.320865 9.608729 10.028311 9.201659 37 H 8.305277 9.125374 10.493525 11.128347 10.474013 38 H 10.022492 10.613274 11.997761 12.816788 12.340954 39 H 8.154281 8.206792 9.497285 10.623209 10.590232 40 H 5.914930 6.162808 7.507649 8.508340 8.336475 41 H 2.145053 1.081633 2.146788 3.402987 3.867632 42 H 3.906950 3.403543 2.146327 1.083171 2.163017 43 H 3.409397 3.869068 3.378798 2.163070 1.083478 44 H 2.742115 3.978615 4.912089 4.969475 4.043566 45 H 3.460850 4.470137 5.690285 6.118069 5.425893 46 H 3.333006 3.680965 4.777465 5.484411 5.256344 47 H 4.013256 4.746137 5.673365 5.998759 5.435597 48 H 2.670736 3.206778 3.962200 4.280414 3.887710 31 32 33 34 35 31 C 0.000000 32 H 6.439329 0.000000 33 H 2.994115 4.160184 0.000000 34 H 4.436753 4.953716 4.880559 0.000000 35 H 2.819307 7.125996 4.743116 3.509941 0.000000 36 H 7.837978 8.775682 8.548674 5.263564 5.209428 37 H 9.094824 8.332643 9.211901 5.639264 6.803586 38 H 10.992843 9.053323 10.825892 7.014371 8.929225 39 H 9.440709 7.360957 9.436575 5.011227 8.075705 40 H 7.137056 6.476239 7.538101 2.776224 5.624060 41 H 3.366584 5.174755 4.046820 3.163924 4.519910 42 H 3.386848 7.860230 4.626292 6.928850 6.059053 43 H 2.134961 7.939518 3.984837 6.557973 4.567234 44 H 2.809856 5.157845 2.720505 3.624604 2.575093 45 H 4.109248 4.588677 3.806985 2.528586 3.066328 46 H 4.263321 7.366389 6.151197 2.671035 3.060892 47 H 4.439965 8.572517 6.761924 3.918991 2.516861 48 H 3.085785 7.837740 5.633362 3.762581 2.474340 36 37 38 39 40 36 H 0.000000 37 H 2.338264 0.000000 38 H 4.727916 2.459894 0.000000 39 H 6.287889 4.955361 4.299525 0.000000 40 H 4.742977 4.295669 4.955473 2.474572 0.000000 41 H 8.228326 8.801293 10.084836 7.368905 5.484657 42 H 11.092416 12.211486 13.888532 11.603297 9.530819 43 H 9.706849 11.113030 13.084251 11.548915 9.251676 44 H 5.989922 6.998887 8.950027 8.253398 6.082939 45 H 4.825269 5.436068 7.239941 6.608389 4.563926 46 H 5.823908 6.904136 8.479665 6.379482 4.038193 47 H 5.396385 7.008814 8.906584 7.545413 5.146842 48 H 6.716083 8.127215 9.938993 8.087276 5.699806 41 42 43 44 45 41 H 0.000000 42 H 4.287197 0.000000 43 H 4.950664 2.521027 0.000000 44 H 4.460313 5.965927 4.524014 0.000000 45 H 4.538967 7.172936 6.080322 1.773377 0.000000 46 H 3.519565 6.445735 6.091420 4.761706 4.401814 47 H 4.914031 6.919889 6.017162 4.919095 4.847792 48 H 3.562743 5.183009 4.587510 4.429250 4.751759 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327667 0.0729498 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5847065980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5422557622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000089 0.000023 -0.000028 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3664 3558. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 3636 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000000630 -0.000000569 0.000000527 2 9 0.000001497 -0.000000105 0.000000745 3 9 0.000000599 0.000001315 -0.000000259 4 8 0.000002123 -0.000000032 -0.000000981 5 7 -0.000001544 -0.000000611 0.000001888 6 7 0.000000962 0.000000125 -0.000000867 7 7 0.000002974 0.000001376 -0.000001025 8 7 -0.000001183 -0.000000143 -0.000002615 9 7 0.000001945 -0.000004018 0.000000232 10 6 -0.000000720 -0.000001687 0.000001120 11 6 0.000000243 -0.000001464 0.000002117 12 6 0.000002102 -0.000000163 0.000000033 13 6 0.000001853 -0.000000089 0.000000391 14 6 0.000000216 -0.000001625 0.000001413 15 6 -0.000000100 0.000000725 -0.000000833 16 6 0.000000278 0.000002165 0.000000900 17 6 0.000000169 0.000000943 -0.000000530 18 6 -0.000001250 -0.000001509 0.000001640 19 6 -0.000003605 0.000002469 -0.000005291 20 6 -0.000000003 0.000000340 -0.000000225 21 6 -0.000001103 0.000000788 -0.000001470 22 6 0.000002103 -0.000001995 -0.000000675 23 6 0.000000593 -0.000003383 0.000002088 24 6 0.000000919 -0.000001281 0.000000052 25 6 0.000000950 -0.000001136 -0.000001722 26 6 -0.000000820 0.000003580 -0.000000558 27 6 0.000000293 0.000000471 0.000000912 28 6 -0.000000325 -0.000001328 0.000000998 29 6 -0.000000899 0.000002749 0.000000117 30 6 0.000000118 0.000001088 0.000000988 31 6 -0.000000587 -0.000000025 0.000001293 32 1 0.000001047 -0.000000006 0.000001153 33 1 0.000000099 0.000000680 0.000000211 34 1 -0.000000360 0.000000364 -0.000000219 35 1 -0.000000599 0.000000877 0.000000205 36 1 -0.000000841 -0.000000971 0.000000882 37 1 -0.000000786 -0.000001662 -0.000000430 38 1 -0.000000675 -0.000001375 -0.000001223 39 1 -0.000001440 -0.000001224 -0.000001445 40 1 -0.000000537 -0.000001056 -0.000000291 41 1 -0.000001010 0.000000250 -0.000000191 42 1 -0.000000079 0.000001134 -0.000000152 43 1 0.000000041 0.000001598 0.000000989 44 1 -0.000001186 0.000000951 0.000000562 45 1 0.000000633 0.000000493 -0.000000088 46 1 -0.000001095 0.000000977 -0.000000646 47 1 -0.000000986 0.000000892 -0.000000052 48 1 -0.000000654 0.000001108 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005291 RMS 0.000001315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003493 RMS 0.000000779 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 117 DE= -4.69D-10 DEPred=-1.16D-09 R= 4.04D-01 Trust test= 4.04D-01 RLast= 4.88D-04 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00120 0.00307 0.00395 0.00458 0.00604 Eigenvalues --- 0.00711 0.00768 0.00957 0.01167 0.01236 Eigenvalues --- 0.01535 0.01653 0.01748 0.01860 0.01912 Eigenvalues --- 0.01975 0.02052 0.02107 0.02118 0.02159 Eigenvalues --- 0.02168 0.02191 0.02212 0.02244 0.02263 Eigenvalues --- 0.02340 0.02373 0.02462 0.02551 0.02598 Eigenvalues --- 0.02731 0.03266 0.03435 0.04023 0.04114 Eigenvalues --- 0.04236 0.04883 0.05158 0.05358 0.05509 Eigenvalues --- 0.05644 0.05758 0.06035 0.06864 0.07313 Eigenvalues --- 0.07650 0.07936 0.08430 0.09023 0.10327 Eigenvalues --- 0.12327 0.13240 0.13416 0.13943 0.14683 Eigenvalues --- 0.14922 0.15277 0.15500 0.15624 0.15767 Eigenvalues --- 0.15865 0.15976 0.16000 0.16654 0.16993 Eigenvalues --- 0.17442 0.18501 0.18885 0.19491 0.19876 Eigenvalues --- 0.20429 0.21009 0.21550 0.21982 0.22215 Eigenvalues --- 0.22419 0.22767 0.22933 0.23576 0.24036 Eigenvalues --- 0.24498 0.24970 0.25391 0.26354 0.27609 Eigenvalues --- 0.28507 0.29182 0.29484 0.30615 0.31311 Eigenvalues --- 0.32565 0.33042 0.33407 0.34062 0.34284 Eigenvalues --- 0.34510 0.34560 0.34684 0.35099 0.35282 Eigenvalues --- 0.35469 0.35562 0.35587 0.35638 0.35703 Eigenvalues --- 0.35821 0.36369 0.36473 0.36955 0.37184 Eigenvalues --- 0.37688 0.38861 0.39329 0.41394 0.42190 Eigenvalues --- 0.42680 0.43219 0.43736 0.44986 0.45515 Eigenvalues --- 0.45831 0.46221 0.47103 0.47703 0.48089 Eigenvalues --- 0.49389 0.49865 0.50538 0.50641 0.51550 Eigenvalues --- 0.52677 0.53915 0.54151 0.55007 0.58851 Eigenvalues --- 0.62158 0.66359 1.26095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 117 116 115 114 RFO step: Lambda=-3.40751767D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.17689 0.08190 0.00007 0.74113 Iteration 1 RMS(Cart)= 0.00005765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00001 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06135 0.00000 0.00000 0.00000 0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00001 0.00000 0.00001 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 -0.00001 0.00000 -0.00001 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00867 D124 -3.13970 0.00000 0.00001 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-6.405520D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989287 7.925910 6.668450 2 9 0 -2.028058 10.802615 2.837271 3 9 0 2.391042 9.503384 -0.018433 4 8 0 1.075307 8.397792 4.446911 5 7 0 1.120152 11.156038 5.091849 6 7 0 2.129781 10.893221 5.951661 7 7 0 2.734178 12.507194 4.485910 8 7 0 -0.506309 7.357947 6.483815 9 7 0 3.780771 4.283900 11.991861 10 6 0 3.069073 11.727981 5.548359 11 6 0 1.502078 12.113185 4.226204 12 6 0 -0.106723 10.393189 5.136838 13 6 0 -0.065839 9.168222 4.182015 14 6 0 -1.361373 8.310764 4.364324 15 6 0 -1.360470 7.093224 3.428867 16 6 0 -1.492528 7.854228 5.793691 17 6 0 -2.206022 7.240193 8.036234 18 6 0 -0.887195 7.011806 7.763668 19 6 0 2.993719 4.748834 11.278671 20 6 0 0.112509 6.436684 8.682814 21 6 0 -0.104914 6.412614 10.065319 22 6 0 0.834163 5.857639 10.919689 23 6 0 2.016734 5.323067 10.396636 24 6 0 2.249651 5.351328 9.017808 25 6 0 1.301612 5.905110 8.171597 26 6 0 0.050719 9.656785 2.740812 27 6 0 1.176462 9.341437 1.982413 28 6 0 1.295301 9.822036 0.688308 29 6 0 0.327042 10.619307 0.100335 30 6 0 -0.801632 10.940781 0.845913 31 6 0 -0.918373 10.458470 2.138009 32 1 0 4.028790 11.781365 6.041977 33 1 0 0.858207 12.485142 3.442125 34 1 0 0.938896 7.978446 5.313664 35 1 0 -2.220436 8.942559 4.126738 36 1 0 -2.753929 7.027378 8.941886 37 1 0 -1.006063 6.846900 10.484572 38 1 0 0.661366 5.844244 11.989705 39 1 0 3.168026 4.938913 8.615839 40 1 0 1.476376 5.924409 7.102371 41 1 0 1.956660 8.728662 2.413372 42 1 0 0.456212 10.978452 -0.913366 43 1 0 -1.590931 11.560774 0.437820 44 1 0 -0.943687 11.046087 4.885624 45 1 0 -0.221447 10.056414 6.167723 46 1 0 -0.473961 6.482381 3.610611 47 1 0 -2.250582 6.482298 3.596832 48 1 0 -1.354434 7.413697 2.384648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886443 0.000000 3 F 8.726440 5.419547 0.000000 4 O 4.656053 4.243228 4.784641 0.000000 5 N 5.459568 3.888349 5.519186 2.832998 0.000000 6 N 5.960165 5.195696 6.135302 3.098928 1.351925 7 N 7.649163 5.320008 5.424917 4.431767 2.190403 8 N 2.553792 5.242017 7.434835 2.780605 4.359867 9 N 9.350755 12.650796 13.168960 9.009435 10.095312 10 C 7.239756 5.846969 6.033053 4.034657 2.081782 11 C 6.608343 4.013550 5.061448 3.746331 1.345861 12 C 4.091757 3.024428 5.797189 2.419670 1.445401 13 C 4.033887 2.886153 4.877742 1.402122 2.487124 14 C 2.847316 2.997613 5.891649 2.439632 3.844847 15 C 3.720390 3.815133 5.636186 2.944710 5.042366 16 C 1.735117 4.209536 7.182103 2.950093 4.268562 17 C 1.718879 6.304898 9.546344 4.999039 5.921712 18 C 2.540449 6.319904 8.804311 4.095515 5.323788 19 C 8.194163 11.537926 12.271655 7.979232 9.101608 20 C 3.987053 7.603536 9.503055 4.766110 6.015203 21 C 4.706207 8.672673 10.838113 6.074567 6.981135 22 C 6.080258 9.898009 11.634339 6.957542 7.881531 23 C 6.762722 10.174959 11.228928 6.763095 7.935248 24 C 6.292410 9.285169 9.945512 5.617217 7.098139 25 C 4.975429 7.970401 9.011716 4.487534 6.090157 26 C 5.259649 2.375614 3.621336 2.354913 2.986440 27 C 6.427762 3.624193 2.346234 2.640918 3.600631 28 C 7.597045 4.077290 1.342262 4.025414 4.604500 29 C 7.835340 3.615372 2.349358 4.938395 5.082551 30 C 6.912107 2.342801 3.606434 4.791333 4.665572 31 C 5.588152 1.356025 4.063822 3.681328 3.656140 32 H 8.031837 6.921958 6.678322 4.766117 3.123132 33 H 6.782254 3.395183 4.818291 4.214636 2.134648 34 H 4.155577 4.786572 5.732838 0.972482 3.190478 35 H 2.843415 2.271463 6.225969 3.355771 4.121949 36 H 2.455863 7.214265 10.624907 6.061838 6.846686 37 H 4.433985 8.670257 11.353869 6.571965 7.222944 38 H 6.780586 10.751069 12.671876 7.974064 8.718145 39 H 7.115264 9.735201 9.797385 5.807175 7.434039 40 H 4.912885 7.366752 8.021940 3.651020 5.615963 41 H 6.573621 4.512089 2.588930 2.240879 3.710275 42 H 8.869804 4.502199 2.592353 5.981275 6.044417 43 H 7.347679 2.554065 4.505234 5.760737 5.401275 44 H 4.135027 2.330427 6.127816 3.358910 2.077029 45 H 3.528557 3.861680 6.737912 2.719153 2.041216 46 H 4.214382 4.655931 5.523103 2.601620 5.155418 47 H 3.473405 4.392219 6.613757 3.931067 5.953216 48 H 4.613682 3.484738 4.916318 3.335417 5.240003 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441882 6.403681 0.000000 9 N 9.104553 11.182898 7.626754 0.000000 10 C 1.319753 1.359458 5.723254 9.871148 0.000000 11 C 2.204434 1.319378 5.634068 11.260354 2.086133 12 C 2.432266 3.600478 3.344654 9.971326 3.469395 13 C 3.305755 4.368201 2.961316 9.982319 4.271644 14 C 4.623514 5.865010 2.476134 10.041742 5.719106 15 C 5.743372 6.869829 3.183139 10.375428 6.752339 16 C 4.730915 6.420703 1.301997 8.886632 5.989520 17 C 6.040632 8.046842 2.304972 7.760692 7.359103 18 C 5.239360 7.352369 1.379460 6.863599 6.542321 19 C 8.177830 10.315091 6.484466 1.159420 9.030540 20 C 5.602615 7.831873 2.463180 5.388916 6.823775 21 C 6.480114 8.736941 3.725847 4.831308 7.663566 22 C 7.191454 9.445642 4.870807 3.508376 8.264801 23 C 7.127215 9.330760 5.081008 2.595464 8.101613 24 C 6.334682 8.484060 4.247700 3.511228 7.305493 25 C 5.522248 7.695716 2.868435 4.834146 6.626547 26 C 4.020053 4.286158 4.427755 11.329743 4.613311 27 C 4.367126 4.326199 5.198902 11.513043 4.689728 28 C 5.435686 4.868493 6.550224 12.830386 5.513528 29 C 6.128860 5.347120 7.216631 13.909493 6.199102 30 C 5.887624 5.310855 6.686543 13.767521 6.141257 31 C 4.901448 4.801149 5.354351 12.542155 5.398321 32 H 2.098379 2.150393 6.350510 9.574686 1.080539 33 H 3.232474 2.146914 6.115710 12.202448 3.146021 34 H 3.212656 4.941435 1.960328 8.143969 4.318768 35 H 5.104882 6.114231 3.317385 10.935161 6.144794 36 H 6.909182 8.944463 3.347116 7.715654 8.216997 37 H 6.837654 9.056063 4.064108 5.635128 8.049713 38 H 8.006646 10.246872 5.828343 3.487888 9.050213 39 H 6.605269 8.632695 4.888557 3.493139 7.450549 40 H 5.142000 7.194512 2.523625 5.648771 6.215552 41 H 4.151479 4.379184 4.951120 10.715910 4.479010 42 H 7.066591 6.056267 8.291731 14.913571 7.010188 43 H 6.685191 5.999109 7.442730 14.673239 6.918180 44 H 3.256687 3.977599 4.043253 10.887896 4.123887 45 H 2.505035 4.191722 2.731811 9.124705 3.742361 46 H 5.631652 6.881619 3.003825 9.653052 6.619991 47 H 6.647484 7.870049 3.484814 10.568192 7.721683 48 H 6.080331 6.861178 4.186358 11.334218 6.941868 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336634 1.553673 0.000000 14 C 4.762020 2.550964 1.564250 0.000000 15 C 5.833519 3.921583 2.559086 1.535410 0.000000 16 C 5.437223 2.966182 2.521808 1.506225 2.487761 17 C 7.211961 4.770213 4.811723 3.916947 4.686618 18 C 6.651793 4.352370 4.260633 3.669833 4.361320 19 C 10.305142 8.899078 8.902495 8.914167 9.277637 20 C 7.349486 5.317512 5.267855 4.932936 5.495878 21 C 8.317103 6.335211 6.496781 6.138648 6.788382 22 C 9.185898 7.409308 7.560834 7.335599 7.902879 23 C 9.189385 7.607935 7.598937 7.531715 7.942843 24 C 8.321121 6.784894 6.581419 6.591864 6.877749 25 C 7.358431 5.597858 5.332409 5.232016 5.567026 26 C 3.216634 2.511577 1.526220 2.538025 3.006114 27 C 3.580951 3.564147 2.532108 3.629931 3.685474 28 C 4.220051 4.699075 3.806070 4.780686 4.691503 29 C 4.542596 5.060202 4.349726 5.134366 5.134207 30 C 4.255347 4.381187 3.848758 4.428264 4.667725 31 C 3.599614 3.107413 2.563107 3.124960 3.631343 32 H 3.129123 4.455196 5.201343 6.626723 7.605994 33 H 1.080602 2.859967 3.521826 4.816889 5.830565 34 H 4.312286 2.637341 1.925017 2.510562 3.102122 35 H 4.890795 2.755434 2.167087 1.092520 2.155598 36 H 8.137363 5.728418 5.870724 4.953823 5.686777 37 H 8.555215 6.479447 6.781945 6.302902 7.068893 38 H 10.013909 8.261031 8.516905 8.265689 8.884577 39 H 8.574058 7.250969 6.928473 7.068254 7.214777 40 H 6.824511 5.132204 4.629172 4.609166 4.786278 41 H 3.866264 3.800719 2.722465 3.871718 3.835263 42 H 5.366250 6.104458 5.432530 6.186614 6.103304 43 H 4.921759 5.064277 4.697788 5.102225 5.381309 44 H 2.748691 1.090823 2.189077 2.815708 4.233318 45 H 3.312151 1.090551 2.180856 2.756624 4.192756 46 H 5.999137 4.214102 2.776114 2.167618 1.091814 47 H 6.795989 4.718350 3.511372 2.173252 1.092585 48 H 5.799670 4.243666 2.823006 2.173452 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736594 6.614951 5.704190 0.000000 20 C 3.596194 2.537574 1.474789 4.229501 0.000000 21 C 4.717047 3.035906 2.503715 3.720473 1.399704 22 C 5.972915 4.412312 3.775664 2.453976 2.420679 23 C 6.317341 5.203704 4.268157 1.436046 2.793457 24 C 5.537449 4.938049 3.764287 2.455226 2.420247 25 C 4.154602 3.755565 2.486374 3.722111 1.399243 26 C 3.866638 6.242939 5.753666 10.278340 6.758717 27 C 4.884786 7.246046 6.565727 10.526863 7.380038 28 C 6.140781 8.539156 7.919684 11.864981 8.761948 29 C 6.585650 8.989623 8.556582 12.904604 9.549833 30 C 5.872363 8.207764 7.956098 12.711701 9.085129 31 C 4.525013 6.841375 6.597614 11.465431 7.750610 32 H 6.780045 7.966943 7.062565 8.828977 7.132804 33 H 5.700980 7.616090 7.188850 11.217055 8.037707 34 H 2.481466 4.224679 3.204921 7.087595 3.796197 35 H 2.119681 4.264085 4.328117 9.794125 5.699112 36 H 3.490837 1.079675 2.207518 6.609674 2.938112 37 H 4.822419 2.754803 2.728487 4.585928 2.160049 38 H 6.860750 5.079421 4.649799 2.673081 3.404079 39 H 6.179348 5.874711 4.633346 2.675292 3.403526 40 H 3.775081 4.020379 2.684439 4.596280 2.149503 41 H 4.907961 7.152625 6.297680 9.772822 6.925313 42 H 7.651338 10.057704 9.634830 13.924541 10.622263 43 H 6.514102 8.762514 8.651960 13.599471 9.855858 44 H 3.363596 5.099477 4.955982 9.799470 6.064718 45 H 2.570053 3.919308 3.501414 8.039247 4.420368 46 H 2.772234 4.812531 4.207010 8.592388 5.106200 47 H 2.698709 4.503852 4.416076 9.461408 5.608342 48 H 3.440161 5.718018 5.414211 10.252393 6.540135 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787969 2.408521 1.386191 0.000000 26 C 8.012319 9.052145 9.014320 7.922938 6.718126 27 C 8.692140 9.598381 9.362292 8.159013 7.080255 28 C 10.075370 10.982270 10.724403 9.501504 8.446417 29 C 10.825144 11.831698 11.701240 10.534199 9.397803 30 C 10.295006 11.401540 11.433206 10.360125 9.134947 31 C 8.937164 10.067618 10.158353 9.135147 7.878173 32 H 7.880246 8.311934 8.044939 7.305223 6.819322 33 H 9.037139 9.991914 10.050011 9.160549 8.115500 34 H 5.110733 5.994690 5.835184 4.726575 3.549375 35 H 6.792849 8.061730 8.388442 7.536656 6.163749 36 H 2.942331 4.260798 5.270693 5.277378 4.277879 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405552 3.871895 39 H 3.871037 3.405686 2.155060 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256298 9.047663 8.679527 7.423665 6.446603 42 H 11.903498 12.899100 12.741066 11.554617 10.439830 43 H 11.018191 12.176880 12.292366 11.266033 10.008229 44 H 7.000132 8.154182 8.478697 7.726748 6.501433 45 H 5.336863 6.428468 6.730359 6.030518 4.854745 46 H 6.465626 7.451450 7.321045 6.159150 4.928336 47 H 6.815429 7.970576 8.111174 7.135698 5.820628 48 H 7.845774 8.947524 8.940216 7.825702 6.543637 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823990 2.428309 1.385236 0.000000 30 C 2.442497 2.786106 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384111 32 H 5.588969 5.528932 6.322397 7.096226 7.144133 33 H 3.023819 3.480651 3.855736 3.864071 3.446800 34 H 3.197694 3.607135 4.991970 5.875995 5.636104 35 H 2.754824 4.036849 4.995667 5.051044 4.095084 36 H 7.296105 8.320884 9.608742 10.028327 9.201683 37 H 8.305303 9.125396 10.493545 11.128369 10.474035 38 H 10.022493 10.613274 11.997761 12.816790 12.340954 39 H 8.154254 8.206759 9.497249 10.623176 10.590201 40 H 5.914924 6.162792 7.507628 8.508322 8.336461 41 H 2.145050 1.081632 2.146790 3.402989 3.867631 42 H 3.906949 3.403544 2.146329 1.083172 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742121 3.978631 4.912111 4.969496 4.043580 45 H 3.460852 4.470142 5.690294 6.118079 5.425899 46 H 3.332969 3.680914 4.777388 5.484323 5.256259 47 H 4.013244 4.746121 5.673328 5.998706 5.435539 48 H 2.670721 3.206776 3.962166 4.280348 3.887624 31 32 33 34 35 31 C 0.000000 32 H 6.439366 0.000000 33 H 2.994053 4.160184 0.000000 34 H 4.436750 4.953795 4.880521 0.000000 35 H 2.819291 7.125994 4.743061 3.509941 0.000000 36 H 7.838010 8.775827 8.548805 5.263599 5.209432 37 H 9.094847 8.332787 9.212021 5.639286 6.803568 38 H 10.992842 9.053420 10.825959 7.014368 8.929199 39 H 9.440681 7.361035 9.436533 5.011202 8.075688 40 H 7.137046 6.476357 7.538087 2.776225 5.624059 41 H 3.366582 5.174891 4.046737 3.163916 4.519901 42 H 3.386850 7.860330 4.626232 6.928848 6.059039 43 H 2.134959 7.939553 3.984794 6.557969 4.567214 44 H 2.809862 5.157840 2.720550 3.624605 2.575040 45 H 4.109252 4.588658 3.807001 2.528589 3.066310 46 H 4.263255 7.366515 6.151114 2.671098 3.060888 47 H 4.439921 8.572594 6.761852 3.919023 2.516862 48 H 3.085713 7.837836 5.633258 3.762637 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338266 0.000000 38 H 4.727922 2.459891 0.000000 39 H 6.287889 4.955361 4.299528 0.000000 40 H 4.742978 4.295670 4.955472 2.474564 0.000000 41 H 8.228336 8.801308 10.084830 7.368867 5.484635 42 H 11.092429 12.211510 13.888536 11.603263 9.530799 43 H 9.706873 11.113051 13.084250 11.548884 9.251661 44 H 5.990013 6.998948 8.950046 8.253380 6.082949 45 H 4.825402 5.436156 7.239973 6.608375 4.563950 46 H 5.823896 6.904154 8.479705 6.379551 4.038259 47 H 5.396302 7.008761 8.906563 7.545448 5.146869 48 H 6.716040 8.127200 9.939001 8.087332 5.699857 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460326 5.965952 4.524024 0.000000 45 H 4.538968 7.172949 6.080327 1.773376 0.000000 46 H 3.519528 6.445638 6.091331 4.761693 4.401852 47 H 4.914023 6.919828 6.017094 4.919059 4.847802 48 H 3.562766 5.182935 4.587409 4.429204 4.751765 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327632 0.0729499 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5807525266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5383017400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000020 -0.000016 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 6.66D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3671 3372. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2937 914. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000000089 0.000000323 0.000000145 2 9 -0.000000173 0.000001038 0.000000735 3 9 -0.000000102 0.000000858 -0.000000050 4 8 -0.000000545 0.000000065 0.000000397 5 7 0.000000636 0.000000299 0.000000208 6 7 0.000000154 -0.000000988 0.000000490 7 7 0.000000408 0.000000011 0.000000525 8 7 -0.000000002 -0.000000081 -0.000000009 9 7 0.000000148 -0.000002307 -0.000000928 10 6 0.000000829 -0.000000268 0.000000707 11 6 0.000000238 0.000000184 0.000000339 12 6 -0.000000217 -0.000000243 0.000000725 13 6 0.000000432 0.000000630 0.000000220 14 6 -0.000000076 0.000000973 0.000000097 15 6 -0.000000284 0.000000626 -0.000000229 16 6 -0.000000001 0.000000165 0.000000083 17 6 0.000000022 -0.000000030 -0.000000093 18 6 0.000000093 -0.000000625 -0.000000009 19 6 -0.000000611 -0.000001511 -0.000001190 20 6 0.000000043 -0.000000957 -0.000000919 21 6 0.000000007 -0.000001174 -0.000000343 22 6 -0.000000169 -0.000000967 -0.000000274 23 6 -0.000000046 -0.000001304 -0.000000904 24 6 -0.000000380 -0.000001089 -0.000001505 25 6 -0.000000691 -0.000000610 -0.000000490 26 6 0.000000136 0.000000385 0.000000755 27 6 -0.000000294 0.000000595 0.000000252 28 6 -0.000000429 0.000000887 0.000000250 29 6 -0.000000234 0.000001324 0.000000407 30 6 -0.000000113 0.000001347 0.000000412 31 6 0.000000604 0.000000754 0.000000739 32 1 0.000000808 -0.000000868 0.000000505 33 1 0.000000660 0.000000225 0.000000907 34 1 -0.000000041 0.000000229 -0.000000741 35 1 -0.000000235 0.000000674 0.000000186 36 1 0.000000109 -0.000000215 -0.000000166 37 1 0.000000316 -0.000000817 -0.000000206 38 1 0.000000048 -0.000001578 -0.000000624 39 1 -0.000000197 -0.000001216 -0.000001059 40 1 -0.000000312 -0.000000476 -0.000000622 41 1 -0.000000092 0.000000304 -0.000000180 42 1 -0.000000136 0.000001320 0.000000636 43 1 0.000000178 0.000001475 0.000000766 44 1 0.000000767 0.000000323 0.000000757 45 1 0.000000396 -0.000000086 -0.000000003 46 1 -0.000000682 0.000000690 -0.000000338 47 1 -0.000000537 0.000000817 -0.000000205 48 1 -0.000000520 0.000000888 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002307 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000646 RMS 0.000000143 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 117 118 DE= -6.76D-10 DEPred=-6.41D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.99D-04 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00028 0.00191 0.00207 0.00333 Eigenvalues --- 0.00539 0.00854 0.00950 0.01080 0.01371 Eigenvalues --- 0.01415 0.01454 0.01633 0.01810 0.01866 Eigenvalues --- 0.01947 0.01964 0.02044 0.02121 0.02125 Eigenvalues --- 0.02149 0.02175 0.02177 0.02222 0.02237 Eigenvalues --- 0.02303 0.02354 0.02473 0.02502 0.02658 Eigenvalues --- 0.02731 0.02810 0.03240 0.03726 0.04068 Eigenvalues --- 0.04337 0.04722 0.04862 0.04903 0.05346 Eigenvalues --- 0.05467 0.05615 0.05978 0.06230 0.06776 Eigenvalues --- 0.07634 0.08189 0.08212 0.08589 0.10691 Eigenvalues --- 0.11781 0.12903 0.13317 0.13517 0.14114 Eigenvalues --- 0.14890 0.15009 0.15265 0.15577 0.15784 Eigenvalues --- 0.15866 0.15946 0.16023 0.16082 0.17079 Eigenvalues --- 0.17686 0.17969 0.18930 0.19157 0.19933 Eigenvalues --- 0.20308 0.20938 0.21278 0.21718 0.21952 Eigenvalues --- 0.22424 0.22604 0.22866 0.23204 0.23852 Eigenvalues --- 0.24370 0.24832 0.25445 0.25805 0.26821 Eigenvalues --- 0.27443 0.28773 0.28892 0.29492 0.30203 Eigenvalues --- 0.31012 0.31684 0.32721 0.33404 0.34049 Eigenvalues --- 0.34234 0.34583 0.34668 0.34797 0.35150 Eigenvalues --- 0.35453 0.35529 0.35594 0.35628 0.35689 Eigenvalues --- 0.35798 0.35901 0.36334 0.36451 0.36965 Eigenvalues --- 0.37136 0.37866 0.38530 0.39779 0.41378 Eigenvalues --- 0.42535 0.42847 0.43273 0.44030 0.44882 Eigenvalues --- 0.45587 0.45960 0.46438 0.47641 0.48049 Eigenvalues --- 0.48495 0.49706 0.50499 0.50981 0.52110 Eigenvalues --- 0.52895 0.53279 0.54230 0.57880 0.59668 Eigenvalues --- 0.61390 0.63475 1.26464 Eigenvalue 1 is 5.71D-08 Eigenvector: D5 D6 D7 D16 D15 1 0.31485 0.28658 0.21599 -0.19843 -0.17320 D44 D42 D41 D62 D39 1 -0.17158 -0.16481 -0.16334 -0.15898 -0.15657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 118 117 116 115 114 RFO step: Lambda=-8.49566035D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.69149 0.06508 0.02698 0.00001 0.21645 Iteration 1 RMS(Cart)= 0.00005043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00001 0.00001 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56251 R4 2.53651 0.00000 0.00000 0.00001 0.00001 2.53652 R5 2.64963 0.00000 0.00000 0.00001 0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 -0.00001 -0.00001 2.54330 R9 2.73141 0.00000 0.00000 0.00001 0.00001 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46042 0.00000 0.00000 -0.00001 -0.00001 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 -0.00001 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 -0.00001 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 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0.00000 -0.00002 -0.00002 -0.02556 D106 3.10528 0.00000 0.00000 -0.00001 -0.00001 3.10527 D107 -3.13267 0.00000 0.00000 -0.00002 -0.00002 -3.13269 D108 -0.00185 0.00000 0.00000 -0.00001 -0.00001 -0.00186 D109 3.14048 0.00000 0.00000 -0.00001 -0.00001 3.14047 D110 0.00073 0.00000 0.00000 -0.00001 -0.00001 0.00072 D111 0.00824 0.00000 0.00000 -0.00001 -0.00001 0.00823 D112 -3.13151 0.00000 0.00000 -0.00001 -0.00001 -3.13152 D113 -3.14111 0.00000 0.00000 0.00001 0.00001 -3.14110 D114 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00086 D115 -0.00136 0.00000 0.00000 0.00001 0.00001 -0.00135 D116 3.13887 0.00000 0.00000 0.00001 0.00001 3.13889 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 -0.00001 -0.00001 -3.13984 D120 0.00109 0.00000 0.00000 -0.00001 -0.00001 0.00107 D121 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D122 0.00124 0.00000 0.00000 0.00001 0.00001 0.00124 D123 -0.00867 0.00000 0.00000 0.00001 0.00001 -0.00866 D124 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.329161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989292 7.925885 6.668431 2 9 0 -2.028074 10.802548 2.837313 3 9 0 2.391024 9.503454 -0.018453 4 8 0 1.075331 8.397772 4.446879 5 7 0 1.120185 11.156023 5.091840 6 7 0 2.129847 10.893127 5.951591 7 7 0 2.734200 12.507203 4.485931 8 7 0 -0.506303 7.357961 6.483827 9 7 0 3.780744 4.283946 11.991892 10 6 0 3.069138 11.727896 5.548299 11 6 0 1.502082 12.113232 4.226253 12 6 0 -0.106696 10.393175 5.136822 13 6 0 -0.065821 9.168208 4.182009 14 6 0 -1.361359 8.310754 4.364322 15 6 0 -1.360455 7.093214 3.428860 16 6 0 -1.492515 7.854224 5.793691 17 6 0 -2.206040 7.240165 8.036223 18 6 0 -0.887207 7.011793 7.763665 19 6 0 2.993688 4.748867 11.278697 20 6 0 0.112492 6.436678 8.682818 21 6 0 -0.104947 6.412611 10.065323 22 6 0 0.834132 5.857650 10.919699 23 6 0 2.016720 5.323111 10.396653 24 6 0 2.249657 5.351381 9.017828 25 6 0 1.301610 5.905130 8.171607 26 6 0 0.050721 9.656773 2.740813 27 6 0 1.176459 9.341446 1.982398 28 6 0 1.295278 9.822073 0.688303 29 6 0 0.327003 10.619338 0.100349 30 6 0 -0.801666 10.940784 0.845944 31 6 0 -0.918388 10.458449 2.138032 32 1 0 4.028879 11.781232 6.041877 33 1 0 0.858180 12.485264 3.442237 34 1 0 0.938932 7.978437 5.313638 35 1 0 -2.220424 8.942547 4.126733 36 1 0 -2.753947 7.027329 8.941872 37 1 0 -1.006113 6.846874 10.484565 38 1 0 0.661316 5.844236 11.989711 39 1 0 3.168047 4.938991 8.615867 40 1 0 1.476388 5.924447 7.102384 41 1 0 1.956666 8.728669 2.413337 42 1 0 0.456155 10.978495 -0.913350 43 1 0 -1.590977 11.560774 0.437869 44 1 0 -0.943643 11.046090 4.885586 45 1 0 -0.221444 10.056415 6.167707 46 1 0 -0.473937 6.482384 3.610597 47 1 0 -2.250556 6.482273 3.596833 48 1 0 -1.354433 7.413679 2.384637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886369 0.000000 3 F 8.726451 5.419545 0.000000 4 O 4.656086 4.243203 4.784639 0.000000 5 N 5.459600 3.888363 5.519158 2.833008 0.000000 6 N 5.960199 5.195694 6.135213 3.098864 1.351926 7 N 7.649192 5.320060 5.424919 4.431793 2.190401 8 N 2.553791 5.241949 7.434870 2.780635 4.359859 9 N 9.350739 12.650725 13.169016 9.009442 10.095283 10 C 7.239790 5.846989 6.032969 4.034615 2.081781 11 C 6.608369 4.013607 5.061491 3.746389 1.345858 12 C 4.091785 3.024404 5.797161 2.419678 1.445406 13 C 4.033899 2.886124 4.877741 1.402125 2.487129 14 C 2.847316 2.997549 5.891657 2.439641 3.844853 15 C 3.720386 3.815076 5.636206 2.944705 5.042369 16 C 1.735121 4.209467 7.182120 2.950116 4.268568 17 C 1.718880 6.304833 9.546375 4.999084 5.921749 18 C 2.540445 6.319837 8.804347 4.095554 5.323806 19 C 8.194147 11.537856 12.271712 7.979244 9.101586 20 C 3.987048 7.603471 9.503102 4.766144 6.015213 21 C 4.706199 8.672606 10.838160 6.074606 6.981149 22 C 6.080250 9.897940 11.634388 6.957571 7.881531 23 C 6.762708 10.174881 11.228972 6.763103 7.935218 24 C 6.292401 9.285094 9.945555 5.617216 7.098095 25 C 4.975422 7.970332 9.011761 4.487545 6.090136 26 C 5.259642 2.375605 3.621336 2.354904 2.986441 27 C 6.427768 3.624187 2.346235 2.640911 3.600623 28 C 7.597039 4.077284 1.342267 4.025407 4.604478 29 C 7.835318 3.615374 2.349360 4.938388 5.082534 30 C 6.912067 2.342805 3.606434 4.791321 4.665562 31 C 5.588116 1.356024 4.063822 3.681315 3.656141 32 H 8.031874 6.921974 6.678207 4.766053 3.123133 33 H 6.782279 3.395280 4.818420 4.214742 2.134647 34 H 4.155619 4.786534 5.732839 0.972480 3.190470 35 H 2.843412 2.271388 6.225964 3.355783 4.121963 36 H 2.455875 7.214209 10.624940 6.061885 6.846734 37 H 4.433975 8.670192 11.353913 6.572013 7.222977 38 H 6.780576 10.751003 12.671929 7.974101 8.718158 39 H 7.115256 9.735126 9.797427 5.807159 7.433976 40 H 4.912877 7.366679 8.021981 3.651012 5.615920 41 H 6.573643 4.512081 2.588931 2.240878 3.710272 42 H 8.869777 4.502202 2.592355 5.981268 6.044399 43 H 7.347627 2.554074 4.505233 5.760724 5.401265 44 H 4.135081 2.330392 6.127750 3.358915 2.077020 45 H 3.528578 3.861625 6.737902 2.719185 2.041224 46 H 4.214387 4.655870 5.523121 2.601598 5.155405 47 H 3.473393 4.392168 6.613780 3.931061 5.953224 48 H 4.613677 3.484701 4.916345 3.335421 5.240021 6 7 8 9 10 6 N 0.000000 7 N 2.262442 0.000000 8 N 4.441842 6.403682 0.000000 9 N 9.104502 11.182873 7.626737 0.000000 10 C 1.319755 1.359459 5.723227 9.871102 0.000000 11 C 2.204435 1.319379 5.634079 11.260335 2.086133 12 C 2.432268 3.600481 3.344642 9.971301 3.469397 13 C 3.305712 4.368224 2.961315 9.982302 4.271619 14 C 4.623483 5.865030 2.476134 10.041724 5.719088 15 C 5.743320 6.869853 3.183157 10.375424 6.752303 16 C 4.730896 6.420714 1.301990 8.886610 5.989510 17 C 6.040673 8.046877 2.304976 7.760678 7.359144 18 C 5.239368 7.352391 1.379458 6.863586 6.542334 19 C 8.177788 10.315075 6.484450 1.159420 9.030504 20 C 5.602612 7.831889 2.463175 5.388905 6.823779 21 C 6.480133 8.736957 3.725840 4.831302 7.663588 22 C 7.191454 9.445644 4.870797 3.508370 8.264804 23 C 7.127163 9.330733 5.080991 2.595464 8.101567 24 C 6.334596 8.484023 4.247686 3.511225 7.305417 25 C 5.522188 7.695705 2.868426 4.834141 6.626500 26 C 4.020005 4.286193 4.427750 11.329731 4.613282 27 C 4.367054 4.326228 5.198920 11.513061 4.689673 28 C 5.435611 4.868511 6.550240 12.830414 5.513466 29 C 6.128805 5.347145 7.216632 13.909504 6.199062 30 C 5.887586 5.310887 6.686522 13.767502 6.141239 31 C 4.901420 4.801190 5.354323 12.542124 5.398313 32 H 2.098381 2.150394 6.350474 9.574630 1.080540 33 H 3.232476 2.146912 6.115744 12.202442 3.146020 34 H 3.212581 4.941437 1.960367 8.143969 4.318714 35 H 5.104873 6.114254 3.317381 10.935141 6.144794 36 H 6.909242 8.944506 3.347119 7.715630 8.217055 37 H 6.837709 9.056096 4.064102 5.635125 8.049769 38 H 8.006671 10.246888 5.828333 3.487885 9.050241 39 H 6.605147 8.632638 4.888544 3.493139 7.450436 40 H 5.141898 7.194484 2.523616 5.648769 6.215469 41 H 4.151399 4.379215 4.951156 10.715948 4.478945 42 H 7.066538 6.056292 8.291732 14.913589 7.010149 43 H 6.685164 5.999141 7.442699 14.673209 6.918172 44 H 3.256702 3.977575 4.043258 10.887883 4.123889 45 H 2.505068 4.191726 2.731800 9.124694 3.742386 46 H 5.631571 6.881627 3.003853 9.653058 6.619929 47 H 6.647439 7.870074 3.484822 10.568171 7.721653 48 H 6.080290 6.861220 4.186381 11.334223 6.941845 11 12 13 14 15 11 C 0.000000 12 C 2.525054 0.000000 13 C 3.336682 1.553668 0.000000 14 C 4.762058 2.550963 1.564252 0.000000 15 C 5.833569 3.921580 2.559083 1.535413 0.000000 16 C 5.437244 2.966183 2.521811 1.506226 2.487770 17 C 7.211991 4.770245 4.811741 3.916951 4.686620 18 C 6.651816 4.352383 4.260641 3.669830 4.361322 19 C 10.305131 8.899057 8.902480 8.914150 9.277633 20 C 7.349502 5.317518 5.267859 4.932931 5.495879 21 C 8.317112 6.335220 6.496786 6.138643 6.788384 22 C 9.185895 7.409306 7.560832 7.335590 7.902879 23 C 9.189364 7.607908 7.598917 7.531696 7.942840 24 C 8.321098 6.784857 6.581394 6.591847 6.877751 25 C 7.358432 5.597838 5.332395 5.232003 5.567026 26 C 3.216702 2.511559 1.526212 2.538015 3.006104 27 C 3.581021 3.564129 2.532105 3.629932 3.685476 28 C 4.220103 4.699044 3.806062 4.780682 4.691507 29 C 4.542644 5.060169 4.349717 5.134354 5.134204 30 C 4.255394 4.381152 3.848743 4.428238 4.667707 31 C 3.599674 3.107386 2.563090 3.124929 3.631317 32 H 3.129124 4.455200 5.201305 6.626694 7.605938 33 H 1.080602 2.859973 3.521918 4.816963 5.830671 34 H 4.312316 2.637339 1.925011 2.510572 3.102126 35 H 4.890828 2.755440 2.167093 1.092522 2.155599 36 H 8.137398 5.728461 5.870748 4.953832 5.686780 37 H 8.555234 6.479472 6.781958 6.302898 7.068890 38 H 10.013914 8.261040 8.516909 8.265682 8.884575 39 H 8.574024 7.250919 6.928440 7.068235 7.214780 40 H 6.824503 5.132165 4.629145 4.609149 4.786280 41 H 3.866339 3.800712 2.722470 3.871729 3.835269 42 H 5.366295 6.104424 5.432521 6.186600 6.103300 43 H 4.921797 5.064242 4.697772 5.102194 5.381288 44 H 2.748651 1.090824 2.189072 2.815718 4.233322 45 H 3.312141 1.090549 2.180855 2.756616 4.192754 46 H 5.999177 4.214085 2.776097 2.167615 1.091813 47 H 6.796040 4.718353 3.511373 2.173258 1.092586 48 H 5.799743 4.243674 2.823019 2.173463 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.432106 0.000000 18 C 2.226406 1.365929 0.000000 19 C 7.736573 6.614935 5.704177 0.000000 20 C 3.596184 2.537571 1.474787 4.229490 0.000000 21 C 4.717036 3.035899 2.503713 3.720465 1.399706 22 C 5.972902 4.412304 3.775660 2.453968 2.420677 23 C 6.317319 5.203693 4.268145 1.436045 2.793447 24 C 5.537430 4.938045 3.764280 2.455226 2.420243 25 C 4.154586 3.755563 2.486370 3.722107 1.399243 26 C 3.866630 6.242943 5.753666 10.278330 6.758717 27 C 4.884793 7.246067 6.565748 10.526884 7.380063 28 C 6.140782 8.539169 7.919701 11.865010 8.761972 29 C 6.585640 8.989618 8.556582 12.904616 9.549840 30 C 5.872335 8.207737 7.956076 12.711683 9.085111 31 C 4.524981 6.841349 6.597587 11.465401 7.750585 32 H 6.780028 7.966989 7.062577 8.828933 7.132805 33 H 5.701021 7.616116 7.188880 11.217056 8.037732 34 H 2.481494 4.224732 3.204967 7.087600 3.796235 35 H 2.119681 4.264086 4.328112 9.794106 5.699105 36 H 3.490847 1.079677 2.207518 6.609648 2.938103 37 H 4.822410 2.754792 2.728486 4.585923 2.160053 38 H 6.860737 5.079411 4.649794 2.673076 3.404077 39 H 6.179329 5.874709 4.633340 2.675296 3.403523 40 H 3.775063 4.020379 2.684436 4.596279 2.149504 41 H 4.907983 7.152665 6.297720 9.772863 6.925359 42 H 7.651326 10.057696 9.634829 13.924559 10.622271 43 H 6.514065 8.762474 8.651925 13.599441 9.855829 44 H 3.363618 5.099532 4.956014 9.799462 6.064740 45 H 2.570049 3.919341 3.501434 8.039239 4.420384 46 H 2.772245 4.812544 4.207022 8.592395 5.106213 47 H 2.698714 4.503839 4.416062 9.461386 5.608326 48 H 3.440174 5.718022 5.414218 10.252399 6.540144 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407958 1.399222 0.000000 24 C 2.787044 2.424280 1.398648 0.000000 25 C 2.412903 2.787974 2.408518 1.386189 0.000000 26 C 8.012320 9.052141 9.014303 7.922918 6.718115 27 C 8.692166 9.598405 9.362304 8.159022 7.080271 28 C 10.075394 10.982294 10.724421 9.501521 8.446438 29 C 10.825149 11.831703 11.701241 10.534202 9.397810 30 C 10.294985 11.401518 11.433179 10.360100 9.134928 31 C 8.937138 10.067589 10.158315 9.135110 7.878142 32 H 7.880275 8.311942 8.044886 7.305128 6.819261 33 H 9.037146 9.991912 10.050003 9.160552 8.115525 34 H 5.110773 5.994718 5.835188 4.726568 3.549384 35 H 6.792840 8.061718 8.388421 7.536638 6.163736 36 H 2.942316 4.260782 5.270674 5.277369 4.277871 37 H 1.084642 2.134106 3.386311 3.871415 3.400330 38 H 2.147901 1.083961 2.155581 3.405558 3.871900 39 H 3.871042 3.405692 2.155064 1.084010 2.148111 40 H 3.393808 3.871544 3.392016 2.143659 1.083586 41 H 8.256347 9.047708 8.679560 7.423693 6.446638 42 H 11.903503 12.899108 12.741071 11.554625 10.439840 43 H 11.018155 12.176845 12.292327 11.265999 10.008200 44 H 7.000158 8.154196 8.478685 7.726726 6.501428 45 H 5.336880 6.428476 6.730344 6.030495 4.854737 46 H 6.465640 7.451464 7.321054 6.159162 4.928346 47 H 6.815413 7.970560 8.111156 7.135687 5.820613 48 H 7.845781 8.947532 8.940220 7.825711 6.543646 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406043 1.385569 0.000000 29 C 2.823989 2.428311 1.385236 0.000000 30 C 2.442493 2.786106 2.381919 1.390372 0.000000 31 C 1.394704 2.379139 2.721582 2.393541 1.384111 32 H 5.588926 5.528854 6.322313 7.096171 7.144105 33 H 3.023963 3.480808 3.855878 3.864201 3.446918 34 H 3.197680 3.607128 4.991964 5.875985 5.636086 35 H 2.754813 4.036844 4.995651 5.051018 4.095045 36 H 7.296114 8.320908 9.608758 10.028326 9.201662 37 H 8.305307 9.125423 10.493568 11.128371 10.474011 38 H 10.022494 10.613302 11.997789 12.816798 12.340934 39 H 8.154230 8.206763 9.497265 10.623179 10.590177 40 H 5.914904 6.162799 7.507644 8.508325 8.336438 41 H 2.145051 1.081631 2.146790 3.402991 3.867631 42 H 3.906947 3.403546 2.146330 1.083171 2.163020 43 H 3.409391 3.869069 3.378797 2.163070 1.083479 44 H 2.742082 3.978586 4.912044 4.969422 4.043508 45 H 3.460836 4.470137 5.690275 6.118048 5.425857 46 H 3.332947 3.680906 4.777389 5.484317 5.256238 47 H 4.013240 4.746125 5.673336 5.998710 5.435530 48 H 2.670728 3.206789 3.962181 4.280356 3.887620 31 32 33 34 35 31 C 0.000000 32 H 6.439349 0.000000 33 H 2.994182 4.160183 0.000000 34 H 4.436729 4.953721 4.880589 0.000000 35 H 2.819252 7.125988 4.743120 3.509955 0.000000 36 H 7.837991 8.775893 8.548831 5.263653 5.209441 37 H 9.094821 8.332857 9.212026 5.639337 6.803560 38 H 10.992816 9.053460 10.825957 7.014403 8.929188 39 H 9.440642 7.360892 9.436535 5.011179 8.075669 40 H 7.137010 6.476250 7.538116 2.776211 5.624042 41 H 3.366581 5.174796 4.046889 3.163918 4.519906 42 H 3.386850 7.860276 4.626350 6.928838 6.059009 43 H 2.134960 7.939540 3.984881 6.557950 4.567169 44 H 2.809807 5.157850 2.720486 3.624612 2.575058 45 H 4.109214 4.588690 3.806979 2.528615 3.066300 46 H 4.263223 7.366428 6.151216 2.671090 3.060885 47 H 4.439903 8.572544 6.761956 3.919026 2.516873 48 H 3.085704 7.837791 5.633396 3.762648 2.474323 36 37 38 39 40 36 H 0.000000 37 H 2.338244 0.000000 38 H 4.727902 2.459892 0.000000 39 H 6.287881 4.955367 4.299534 0.000000 40 H 4.742974 4.295676 4.955476 2.474564 0.000000 41 H 8.228378 8.801360 10.084881 7.368887 5.484659 42 H 11.092424 12.211510 13.888546 11.603274 9.530806 43 H 9.706838 11.113011 13.084216 11.548852 9.251631 44 H 5.990083 6.998992 8.950071 8.253342 6.082925 45 H 4.825446 5.436186 7.239990 6.608341 4.563925 46 H 5.823908 6.904165 8.479716 6.379564 4.038271 47 H 5.396289 7.008739 8.906543 7.545442 5.146860 48 H 6.716044 8.127203 9.939006 8.087344 5.699868 41 42 43 44 45 41 H 0.000000 42 H 4.287202 0.000000 43 H 4.950663 2.521030 0.000000 44 H 4.460297 5.965875 4.523951 0.000000 45 H 4.538982 7.172917 6.080276 1.773376 0.000000 46 H 3.519525 6.445633 6.091308 4.761684 4.401847 47 H 4.914028 6.919830 6.017082 4.919078 4.847801 48 H 3.562779 5.182939 4.587402 4.429211 4.751771 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773573 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327641 0.0729502 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5823284972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5398778326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000018 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3675 3563. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3113 1487. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 -0.000000176 0.000000309 2 9 -0.000001751 0.000003718 -0.000000064 3 9 -0.000002664 0.000001099 0.000001239 4 8 -0.000004452 0.000000526 0.000002508 5 7 -0.000001636 -0.000004076 0.000004079 6 7 0.000001743 -0.000000569 -0.000003104 7 7 0.000000787 -0.000001682 0.000000396 8 7 0.000003954 -0.000003986 0.000000171 9 7 -0.000001226 -0.000002930 -0.000001436 10 6 -0.000000467 0.000001528 0.000003146 11 6 0.000001689 0.000000964 -0.000001129 12 6 0.000001232 0.000005238 0.000000617 13 6 0.000001176 -0.000001293 -0.000001927 14 6 -0.000000327 0.000000978 -0.000000068 15 6 -0.000000365 -0.000000019 0.000000859 16 6 -0.000006026 0.000002423 -0.000003307 17 6 0.000001352 -0.000000688 -0.000001799 18 6 -0.000000649 0.000000549 0.000003345 19 6 0.000003086 0.000000367 -0.000000336 20 6 0.000000027 0.000000570 0.000000467 21 6 0.000000134 -0.000002274 -0.000003055 22 6 -0.000001855 -0.000000637 -0.000000990 23 6 0.000000132 -0.000004379 -0.000000367 24 6 -0.000000723 -0.000002376 -0.000000618 25 6 -0.000000862 0.000002076 0.000000725 26 6 0.000001564 0.000000309 -0.000001006 27 6 -0.000000585 0.000001742 0.000000213 28 6 0.000003445 -0.000000379 -0.000002242 29 6 -0.000000834 0.000000987 0.000001720 30 6 -0.000001259 0.000002172 -0.000000676 31 6 0.000000971 0.000001130 -0.000000928 32 1 0.000000121 -0.000001101 0.000000089 33 1 -0.000000002 -0.000000152 0.000000516 34 1 0.000001011 -0.000000405 0.000000416 35 1 0.000001442 0.000000076 0.000000939 36 1 0.000000093 0.000000494 -0.000002012 37 1 0.000001249 -0.000000897 -0.000000485 38 1 0.000000930 -0.000001453 -0.000000411 39 1 -0.000000269 -0.000001312 -0.000000440 40 1 -0.000000715 -0.000001077 -0.000000756 41 1 0.000000342 0.000000556 -0.000000033 42 1 0.000000243 0.000001818 0.000000457 43 1 -0.000000101 0.000001174 0.000000804 44 1 0.000000437 -0.000001282 0.000001591 45 1 0.000000744 -0.000000482 0.000001834 46 1 -0.000000254 0.000000000 -0.000000423 47 1 -0.000000522 0.000001333 0.000000096 48 1 -0.000000513 0.000001801 0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006026 RMS 0.000001701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006078 RMS 0.000001168 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 117 118 119 DE= 1.07D-09 DEPred=-2.33D-11 R=-4.60D+01 Trust test=-4.60D+01 RLast= 3.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00159 0.00283 0.00324 0.00421 Eigenvalues --- 0.00695 0.00804 0.00977 0.01101 0.01266 Eigenvalues --- 0.01418 0.01618 0.01637 0.01811 0.01864 Eigenvalues --- 0.01950 0.02007 0.02097 0.02123 0.02141 Eigenvalues --- 0.02148 0.02175 0.02203 0.02235 0.02242 Eigenvalues --- 0.02320 0.02351 0.02393 0.02527 0.02636 Eigenvalues --- 0.02767 0.03005 0.03146 0.03638 0.04006 Eigenvalues --- 0.04366 0.04750 0.04927 0.05177 0.05329 Eigenvalues --- 0.05447 0.05695 0.06034 0.06688 0.07093 Eigenvalues --- 0.07738 0.07974 0.08400 0.08780 0.10620 Eigenvalues --- 0.12188 0.12500 0.13349 0.14115 0.14291 Eigenvalues --- 0.14717 0.14922 0.15423 0.15454 0.15693 Eigenvalues --- 0.15831 0.15966 0.16006 0.16034 0.16851 Eigenvalues --- 0.17400 0.18142 0.18738 0.19185 0.20077 Eigenvalues --- 0.20273 0.20684 0.21625 0.21867 0.22149 Eigenvalues --- 0.22513 0.22583 0.23060 0.23263 0.23973 Eigenvalues --- 0.24398 0.24753 0.25192 0.26719 0.27119 Eigenvalues --- 0.27867 0.28286 0.29257 0.29626 0.29894 Eigenvalues --- 0.30888 0.33002 0.33189 0.33829 0.34316 Eigenvalues --- 0.34342 0.34541 0.34749 0.35125 0.35280 Eigenvalues --- 0.35454 0.35516 0.35585 0.35622 0.35717 Eigenvalues --- 0.35870 0.36076 0.36320 0.36657 0.36958 Eigenvalues --- 0.37221 0.37882 0.38955 0.39545 0.42399 Eigenvalues --- 0.42592 0.43053 0.43469 0.43811 0.45200 Eigenvalues --- 0.45491 0.46115 0.47371 0.47847 0.48381 Eigenvalues --- 0.48533 0.49836 0.50448 0.50702 0.51413 Eigenvalues --- 0.51850 0.52807 0.54199 0.55243 0.58212 Eigenvalues --- 0.61807 0.65145 1.25643 Eigenvalue 1 is 1.23D-07 Eigenvector: D65 D63 D67 D16 D75 1 0.25426 0.25142 0.19344 0.19079 -0.17683 D5 A85 D66 D76 D64 1 -0.17359 0.17284 0.17254 -0.16990 0.16970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 119 118 117 116 115 RFO step: Lambda=-6.41991920D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02337 0.87126 0.05096 0.05443 -0.00002 Iteration 1 RMS(Cart)= 0.00010355 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 3.27890 0.00000 -0.00001 0.00000 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56251 0.00000 0.00000 0.00000 0.00001 2.56252 R4 2.53652 0.00000 -0.00001 0.00000 -0.00001 2.53650 R5 2.64963 0.00000 -0.00001 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00001 0.00001 1.83773 R7 2.55477 0.00000 0.00000 -0.00002 -0.00002 2.55475 R8 2.54330 0.00000 0.00001 0.00001 0.00001 2.54332 R9 2.73142 0.00000 -0.00001 0.00000 -0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 -0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49327 0.00000 0.00000 0.00001 0.00001 2.49327 R13 2.46041 0.00001 0.00001 0.00001 0.00002 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00001 0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00001 0.00001 0.00001 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 -0.00001 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 -0.00001 2.95600 R22 2.88412 0.00001 0.00001 0.00001 0.00002 2.88415 R23 2.90151 0.00000 -0.00001 0.00000 0.00000 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06457 0.00000 0.00000 -0.00001 -0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 -0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 -0.00001 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00001 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04968 0.00000 0.00000 0.00000 -0.00001 2.04967 R37 2.64415 0.00000 0.00000 0.00001 0.00001 2.64416 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00001 0.00000 2.64307 R40 2.61952 0.00000 0.00000 0.00001 0.00001 2.61953 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00001 0.00000 0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61771 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00001 2.61560 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86623 0.00000 0.00001 -0.00001 0.00000 1.86623 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00001 0.00000 0.00001 2.10773 A5 2.26041 0.00000 0.00000 -0.00001 -0.00001 2.26040 A6 1.78667 0.00000 0.00000 0.00001 0.00002 1.78669 A7 1.78515 0.00000 0.00000 0.00001 0.00001 1.78515 A8 1.95873 0.00000 0.00000 0.00000 -0.00001 1.95873 A9 2.01091 0.00000 0.00000 -0.00001 -0.00001 2.01090 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00001 0.00001 2.15018 A12 1.92920 0.00000 0.00000 -0.00001 -0.00001 1.92919 A13 2.14410 0.00000 0.00000 -0.00001 -0.00001 2.14409 A14 2.20988 0.00000 0.00000 0.00002 0.00002 2.20990 A15 1.95483 0.00000 -0.00001 -0.00001 -0.00002 1.95481 A16 1.90519 0.00000 0.00002 0.00001 0.00003 1.90522 A17 1.85637 0.00000 -0.00001 0.00001 0.00000 1.85637 A18 1.92897 0.00000 0.00000 0.00001 0.00001 1.92898 A19 1.91796 0.00000 -0.00001 -0.00003 -0.00003 1.91793 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91617 0.00000 -0.00001 0.00000 -0.00002 1.91615 A22 1.92927 0.00000 -0.00001 0.00001 0.00000 1.92928 A23 1.86725 0.00000 0.00001 0.00000 0.00001 1.86726 A24 1.91641 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90704 0.00000 0.00001 -0.00002 -0.00001 1.90702 A26 1.92706 0.00000 0.00001 0.00001 0.00002 1.92708 A27 1.94247 0.00000 0.00001 0.00000 0.00001 1.94248 A28 1.92715 0.00000 0.00000 -0.00001 -0.00001 1.92714 A29 1.88483 0.00000 0.00000 -0.00001 -0.00001 1.88482 A30 1.91545 0.00000 -0.00001 0.00001 0.00000 1.91545 A31 1.90343 0.00000 0.00000 0.00001 0.00001 1.90344 A32 1.88934 0.00000 0.00000 0.00001 0.00001 1.88935 A33 1.92059 0.00000 0.00001 0.00000 0.00001 1.92060 A34 1.92758 0.00000 0.00000 -0.00001 -0.00001 1.92756 A35 1.92815 0.00000 -0.00001 -0.00001 -0.00002 1.92813 A36 1.89976 0.00000 0.00000 0.00000 0.00001 1.89977 A37 1.89525 0.00000 0.00000 0.00001 0.00001 1.89526 A38 1.89179 0.00000 0.00000 0.00000 0.00001 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14243 0.00000 0.00001 -0.00001 0.00000 2.14243 A41 2.15626 0.00000 -0.00001 0.00001 0.00000 2.15626 A42 1.92610 0.00000 0.00001 -0.00001 0.00000 1.92610 A43 2.11167 0.00000 -0.00001 0.00000 -0.00001 2.11165 A44 2.24515 0.00000 0.00001 0.00001 0.00001 2.24517 A45 1.99301 0.00000 -0.00001 0.00001 0.00000 1.99301 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20846 0.00000 0.00000 -0.00001 0.00000 2.20846 A48 2.11412 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07870 0.00000 -0.00001 0.00000 0.00000 2.07869 A51 2.10673 0.00000 0.00001 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 -0.00001 2.09897 A53 2.07731 0.00000 0.00000 0.00001 0.00000 2.07731 A54 2.08901 0.00000 0.00000 0.00000 0.00000 2.08901 A55 2.10086 0.00000 0.00000 0.00000 0.00001 2.10087 A56 2.09327 0.00000 -0.00001 0.00000 -0.00001 2.09326 A57 2.09226 0.00000 0.00001 0.00000 0.00000 2.09226 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09619 0.00000 -0.00001 0.00001 0.00000 2.09619 A60 2.08976 0.00000 0.00000 -0.00001 -0.00001 2.08976 A61 2.09320 0.00000 0.00000 0.00001 0.00000 2.09320 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00001 2.10592 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 -0.00001 2.09344 A66 2.09807 0.00000 -0.00001 0.00001 0.00000 2.09807 A67 2.14012 0.00000 0.00001 0.00000 0.00001 2.14012 A68 2.04449 0.00000 0.00000 0.00000 -0.00001 2.04448 A69 2.09335 0.00000 0.00001 0.00001 0.00001 2.09336 A70 2.08756 0.00000 0.00000 0.00000 -0.00001 2.08756 A71 2.10224 0.00000 0.00000 0.00000 -0.00001 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00001 0.00001 2.07574 A74 2.13664 0.00000 -0.00001 -0.00001 -0.00001 2.13663 A75 2.06335 0.00000 0.00000 0.00001 0.00001 2.06336 A76 2.09985 0.00000 0.00000 0.00000 -0.00001 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08115 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08473 0.00000 0.00001 -0.00001 0.00000 2.08473 A82 2.05102 0.00000 -0.00001 0.00001 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14025 0.00000 -0.00001 -0.00001 -0.00001 3.14024 A85 3.14355 0.00000 0.00003 -0.00005 -0.00002 3.14353 D1 -0.00051 0.00000 0.00001 -0.00002 -0.00001 -0.00052 D2 3.12892 0.00000 0.00002 0.00000 0.00002 3.12894 D3 0.00835 0.00000 0.00000 0.00001 0.00001 0.00836 D4 -3.11072 0.00000 0.00000 0.00001 0.00001 -3.11071 D5 1.21919 0.00000 0.00001 0.00005 0.00006 1.21925 D6 -0.89760 0.00000 0.00002 0.00005 0.00007 -0.89753 D7 -2.99648 0.00000 0.00001 0.00002 0.00004 -2.99645 D8 0.00639 0.00000 0.00002 0.00000 0.00002 0.00641 D9 3.08280 0.00000 0.00002 0.00003 0.00005 3.08284 D10 -0.00807 0.00000 -0.00001 0.00001 0.00000 -0.00807 D11 3.13789 0.00000 -0.00001 0.00002 0.00001 3.13790 D12 -3.07705 0.00000 -0.00001 -0.00002 -0.00003 -3.07708 D13 0.06891 0.00000 -0.00002 -0.00001 -0.00003 0.06889 D14 -1.60371 0.00000 -0.00009 -0.00003 -0.00012 -1.60383 D15 2.53744 0.00000 -0.00010 -0.00005 -0.00015 2.53729 D16 0.49194 0.00000 -0.00010 -0.00006 -0.00016 0.49178 D17 1.45825 0.00000 -0.00008 0.00000 -0.00009 1.45817 D18 -0.68378 0.00000 -0.00010 -0.00002 -0.00012 -0.68389 D19 -2.72928 0.00000 -0.00010 -0.00003 -0.00013 -2.72941 D20 -0.00290 0.00000 -0.00002 -0.00001 -0.00003 -0.00293 D21 3.13185 0.00000 0.00000 0.00001 0.00001 3.13186 D22 -0.00172 0.00000 0.00002 0.00002 0.00003 -0.00169 D23 -3.13634 0.00000 -0.00001 0.00000 -0.00001 -3.13635 D24 0.00579 0.00000 0.00000 -0.00001 -0.00002 0.00577 D25 -3.14038 0.00000 0.00000 -0.00002 -0.00002 -3.14041 D26 -0.00750 0.00000 -0.00002 0.00002 0.00000 -0.00749 D27 -3.13682 0.00000 -0.00003 0.00001 -0.00002 -3.13684 D28 0.01434 0.00000 0.00002 -0.00002 0.00001 0.01435 D29 -3.13852 0.00000 0.00001 -0.00001 -0.00001 -3.13853 D30 0.92967 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0.00001 0.00000 0.00002 -0.03448 D49 -3.14061 0.00000 0.00001 0.00002 0.00003 -3.14057 D50 2.03894 0.00000 0.00001 -0.00001 0.00000 2.03894 D51 -1.06716 0.00000 0.00001 0.00001 0.00001 -1.06715 D52 -2.13480 0.00000 0.00002 -0.00002 0.00000 -2.13480 D53 1.04228 0.00000 0.00001 0.00000 0.00001 1.04230 D54 1.00278 0.00000 0.00001 -0.00002 -0.00001 1.00278 D55 3.10061 0.00000 0.00001 -0.00002 0.00000 3.10061 D56 -1.08980 0.00000 0.00001 -0.00002 -0.00002 -1.08981 D57 -1.13578 0.00000 0.00001 -0.00001 0.00001 -1.13578 D58 0.96205 0.00000 0.00002 -0.00001 0.00001 0.96206 D59 3.05482 0.00000 0.00001 -0.00002 0.00000 3.05482 D60 3.08043 0.00000 0.00001 -0.00002 -0.00001 3.08042 D61 -1.10493 0.00000 0.00002 -0.00002 -0.00001 -1.10493 D62 0.98785 0.00000 0.00001 -0.00003 -0.00002 0.98783 D63 2.36430 0.00000 -0.00003 -0.00006 -0.00009 2.36421 D64 -0.79065 0.00000 -0.00002 -0.00004 -0.00006 -0.79071 D65 -1.77126 0.00000 -0.00003 -0.00006 -0.00009 -1.77134 D66 1.35698 0.00000 -0.00002 -0.00005 -0.00006 1.35692 D67 0.30442 0.00000 -0.00002 -0.00005 -0.00007 0.30434 D68 -2.85054 0.00000 -0.00001 -0.00003 -0.00004 -2.85058 D69 -0.01443 0.00000 -0.00001 0.00000 -0.00001 -0.01444 D70 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D71 3.10244 0.00000 -0.00001 -0.00001 -0.00001 3.10242 D72 -0.02692 0.00000 0.00001 -0.00001 0.00000 -0.02692 D73 2.83033 0.00000 0.00003 0.00004 0.00007 2.83039 D74 -0.31031 0.00000 0.00001 0.00004 0.00005 -0.31026 D75 -0.32406 0.00000 0.00001 0.00005 0.00005 -0.32401 D76 2.81848 0.00000 -0.00001 0.00005 0.00004 2.81852 D77 3.12989 0.00000 -0.00001 0.00001 0.00000 3.12989 D78 -0.03197 0.00000 -0.00002 0.00001 -0.00001 -0.03198 D79 -0.01265 0.00000 0.00001 0.00001 0.00002 -0.01264 D80 3.10867 0.00000 -0.00001 0.00001 0.00001 3.10868 D81 -3.13351 0.00000 0.00002 -0.00001 0.00001 -3.13349 D82 0.00279 0.00000 0.00000 -0.00001 -0.00001 0.00278 D83 0.00902 0.00000 0.00001 -0.00001 0.00000 0.00902 D84 -3.13787 0.00000 -0.00002 -0.00001 -0.00003 -3.13790 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13880 0.00000 -0.00002 0.00001 -0.00001 3.13879 D87 -3.11428 0.00000 0.00000 -0.00001 0.00000 -3.11428 D88 0.01723 0.00000 -0.00001 0.00001 0.00000 0.01722 D89 3.13987 0.00000 -0.00002 0.00001 -0.00002 3.13985 D90 0.00180 0.00000 0.00000 0.00000 0.00000 0.00180 D91 0.00832 0.00000 -0.00001 -0.00001 -0.00002 0.00830 D92 -3.12975 0.00000 0.00001 -0.00002 -0.00001 -3.12975 D93 3.13975 0.00000 0.00004 -0.00001 0.00003 3.13978 D94 0.00052 0.00000 0.00003 -0.00001 0.00002 0.00054 D95 -0.00538 0.00000 0.00001 0.00000 0.00002 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13859 D97 -0.00011 0.00000 -0.00002 0.00000 -0.00001 -0.00012 D98 -3.13637 0.00000 0.00001 0.00000 0.00001 -3.13636 D99 3.13911 0.00000 0.00000 0.00001 0.00000 3.13911 D100 0.00284 0.00000 0.00002 0.00001 0.00003 0.00287 D101 -3.10714 0.00000 -0.00001 0.00001 0.00000 -3.10714 D102 0.02517 0.00000 -0.00001 0.00002 0.00000 0.02517 D103 0.00086 0.00000 -0.00001 0.00000 -0.00002 0.00085 D104 3.13317 0.00000 -0.00001 0.00000 -0.00001 3.13316 D105 -0.02556 0.00000 0.00002 -0.00003 -0.00001 -0.02557 D106 3.10527 0.00000 0.00001 -0.00001 0.00000 3.10527 D107 -3.13269 0.00000 0.00002 -0.00002 0.00000 -3.13269 D108 -0.00186 0.00000 0.00001 0.00000 0.00001 -0.00184 D109 3.14047 0.00000 0.00001 -0.00001 0.00000 3.14047 D110 0.00072 0.00000 0.00001 -0.00001 0.00000 0.00072 D111 0.00823 0.00000 0.00001 -0.00001 0.00000 0.00823 D112 -3.13152 0.00000 0.00001 -0.00001 0.00000 -3.13152 D113 -3.14110 0.00000 -0.00001 0.00002 0.00001 -3.14109 D114 -0.00086 0.00000 -0.00001 0.00000 -0.00002 -0.00088 D115 -0.00135 0.00000 -0.00001 0.00002 0.00001 -0.00134 D116 3.13889 0.00000 -0.00001 0.00000 -0.00002 3.13887 D117 0.00038 0.00000 0.00000 -0.00002 -0.00001 0.00037 D118 3.14130 0.00000 0.00000 -0.00003 -0.00002 3.14128 D119 -3.13984 0.00000 0.00001 0.00000 0.00001 -3.13983 D120 0.00107 0.00000 0.00001 0.00000 0.00001 0.00108 D121 3.13227 0.00000 -0.00001 0.00003 0.00001 3.13228 D122 0.00124 0.00000 -0.00001 0.00001 0.00000 0.00125 D123 -0.00866 0.00000 -0.00001 0.00003 0.00002 -0.00864 D124 -3.13969 0.00000 -0.00001 0.00001 0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000451 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-9.773693D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989239 7.926029 6.668522 2 9 0 -2.028081 10.802546 2.837210 3 9 0 2.391118 9.503399 -0.018384 4 8 0 1.075304 8.397836 4.446963 5 7 0 1.120112 11.156078 5.091807 6 7 0 2.129697 10.893317 5.951670 7 7 0 2.734156 12.507213 4.485870 8 7 0 -0.506293 7.357944 6.483835 9 7 0 3.780777 4.283795 11.991823 10 6 0 3.069007 11.728062 5.548384 11 6 0 1.502064 12.113190 4.226126 12 6 0 -0.106770 10.393241 5.136794 13 6 0 -0.065856 9.168233 4.182021 14 6 0 -1.361383 8.310770 4.364344 15 6 0 -1.360481 7.093221 3.428897 16 6 0 -1.492510 7.854254 5.793721 17 6 0 -2.205980 7.240286 8.036296 18 6 0 -0.887172 7.011833 7.763696 19 6 0 2.993715 4.748721 11.278635 20 6 0 0.112523 6.436671 8.682827 21 6 0 -0.104898 6.412577 10.065335 22 6 0 0.834176 5.857571 10.919691 23 6 0 2.016740 5.322993 10.396616 24 6 0 2.249654 5.351271 9.017785 25 6 0 1.301612 5.905083 8.171590 26 6 0 0.050725 9.656770 2.740805 27 6 0 1.176489 9.341438 1.982428 28 6 0 1.295351 9.822029 0.688321 29 6 0 0.327084 10.619269 0.100322 30 6 0 -0.801606 10.940741 0.845874 31 6 0 -0.918366 10.458436 2.137973 32 1 0 4.028699 11.781471 6.042045 33 1 0 0.858212 12.485106 3.442012 34 1 0 0.938865 7.978492 5.313716 35 1 0 -2.220441 8.942564 4.126758 36 1 0 -2.753879 7.027502 8.941958 37 1 0 -1.006041 6.846863 10.484593 38 1 0 0.661381 5.844144 11.989706 39 1 0 3.168020 4.938850 8.615803 40 1 0 1.476367 5.924394 7.102363 41 1 0 1.956688 8.728678 2.413408 42 1 0 0.456272 10.978412 -0.913378 43 1 0 -1.590898 11.560731 0.437762 44 1 0 -0.943733 11.046130 4.885545 45 1 0 -0.221524 10.056484 6.167677 46 1 0 -0.473958 6.482391 3.610623 47 1 0 -2.250581 6.482288 3.596895 48 1 0 -1.354484 7.413694 2.384678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886423 0.000000 3 F 8.726456 5.419549 0.000000 4 O 4.656010 4.243222 4.784659 0.000000 5 N 5.459488 3.888356 5.519136 2.832972 0.000000 6 N 5.960049 5.195692 6.135288 3.098922 1.351913 7 N 7.649082 5.320044 5.424839 4.431736 2.190402 8 N 2.553791 5.242041 7.434838 2.780588 4.359903 9 N 9.350750 12.650846 13.168922 9.009431 10.095427 10 C 7.239648 5.846995 6.033039 4.034648 2.081783 11 C 6.608284 4.013577 5.061352 3.746297 1.345866 12 C 4.091692 3.024410 5.797165 2.419670 1.445401 13 C 4.033847 2.886143 4.877752 1.402123 2.487119 14 C 2.847310 2.997595 5.891683 2.439641 3.844841 15 C 3.720429 3.815086 5.636240 2.944746 5.042363 16 C 1.735115 4.209540 7.182118 2.950069 4.268551 17 C 1.718879 6.304906 9.546353 4.999005 5.921683 18 C 2.540442 6.319925 8.804309 4.095490 5.323810 19 C 8.194154 11.537976 12.271623 7.979229 9.101728 20 C 3.987047 7.603571 9.503047 4.766096 6.015270 21 C 4.706198 8.672731 10.838112 6.074557 6.981220 22 C 6.080252 9.898071 11.634330 6.957536 7.881635 23 C 6.762714 10.175003 11.228899 6.763086 7.935352 24 C 6.292410 9.285200 9.945478 5.617213 7.098236 25 C 4.975423 7.970421 9.011691 4.487525 6.090234 26 C 5.259639 2.375612 3.621337 2.354920 2.986424 27 C 6.427764 3.624191 2.346232 2.640938 3.600602 28 C 7.597060 4.077295 1.342260 4.025435 4.604463 29 C 7.835355 3.615376 2.349360 4.938408 5.082517 30 C 6.912123 2.342810 3.606435 4.791346 4.665546 31 C 5.588154 1.356028 4.063823 3.681334 3.656122 32 H 8.031709 6.921983 6.678329 4.766111 3.123131 33 H 6.782214 3.395214 4.818165 4.214597 2.134650 34 H 4.155509 4.786558 5.732859 0.972485 3.190478 35 H 2.843406 2.271447 6.226011 3.355770 4.121924 36 H 2.455862 7.214270 10.624913 6.061802 6.846649 37 H 4.433968 8.670321 11.353872 6.571948 7.223019 38 H 6.780580 10.751146 12.671873 7.974061 8.718261 39 H 7.115264 9.735221 9.797340 5.807175 7.434137 40 H 4.912880 7.366753 8.021913 3.651016 5.616028 41 H 6.573616 4.512086 2.588925 2.240901 3.710250 42 H 8.869824 4.502204 2.592355 5.981289 6.044377 43 H 7.347705 2.554079 4.505233 5.760748 5.401245 44 H 4.134988 2.330412 6.127787 3.358917 2.077039 45 H 3.528445 3.861641 6.737890 2.719142 2.041223 46 H 4.214436 4.655879 5.523119 2.601655 5.155416 47 H 3.473456 4.392181 6.613828 3.931087 5.953205 48 H 4.613700 3.484658 4.916412 3.335479 5.240002 6 7 8 9 10 6 N 0.000000 7 N 2.262432 0.000000 8 N 4.441904 6.403697 0.000000 9 N 9.104686 11.182994 7.626749 0.000000 10 C 1.319751 1.359461 5.723266 9.871254 0.000000 11 C 2.204431 1.319383 5.634103 11.260462 2.086144 12 C 2.432259 3.600478 3.344722 9.971448 3.469397 13 C 3.305757 4.368201 2.961330 9.982351 4.271655 14 C 4.623505 5.865010 2.476145 10.041752 5.719108 15 C 5.743385 6.869830 3.183137 10.375410 6.752359 16 C 4.730882 6.420686 1.302000 8.886631 5.989493 17 C 6.040562 8.046799 2.304976 7.760689 7.359030 18 C 5.239357 7.352371 1.379459 6.863600 6.542307 19 C 8.177967 10.315194 6.484459 1.159423 9.030651 20 C 5.602670 7.831915 2.463178 5.388916 6.823808 21 C 6.480176 8.737004 3.725853 4.831308 7.663609 22 C 7.191547 9.445725 4.870811 3.508375 8.264871 23 C 7.127328 9.330842 5.081002 2.595467 8.101699 24 C 6.334803 8.484132 4.247692 3.511231 7.305584 25 C 5.522341 7.695767 2.868422 4.834151 6.626612 26 C 4.020054 4.286150 4.427769 11.329761 4.613326 27 C 4.367129 4.326162 5.198910 11.513039 4.689738 28 C 5.435681 4.868444 6.550237 12.830375 5.513531 29 C 6.128849 5.347089 7.216647 13.909494 6.199108 30 C 5.887609 5.310840 6.686572 13.767547 6.141263 31 C 4.901438 4.801148 5.354378 12.542189 5.398332 32 H 2.098379 2.150401 6.350506 9.574783 1.080538 33 H 3.232468 2.146927 6.115746 12.202548 3.146034 34 H 3.212674 4.941428 1.960291 8.143977 4.318779 35 H 5.104845 6.114222 3.317398 10.935173 6.144777 36 H 6.909100 8.944410 3.347119 7.715656 8.216910 37 H 6.837692 9.056120 4.064114 5.635130 8.049738 38 H 8.006746 10.246972 5.828350 3.487883 9.050292 39 H 6.605406 8.632769 4.888546 3.493148 7.450655 40 H 5.142094 7.194551 2.523605 5.648778 6.215619 41 H 4.151493 4.379142 4.951117 10.715891 4.479022 42 H 7.066574 6.056225 8.291747 14.913566 7.010187 43 H 6.685166 5.999091 7.442766 14.673275 6.918176 44 H 3.256677 3.977608 4.043340 10.888038 4.123890 45 H 2.505033 4.191729 2.731880 9.124858 3.742365 46 H 5.631678 6.881608 3.003828 9.653037 6.620014 47 H 6.647479 7.870044 3.484786 10.568135 7.721688 48 H 6.080356 6.861190 4.186361 11.334215 6.941908 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336629 1.553676 0.000000 14 C 4.762020 2.550964 1.564249 0.000000 15 C 5.833509 3.921586 2.559087 1.535411 0.000000 16 C 5.437221 2.966190 2.521797 1.506228 2.487770 17 C 7.211947 4.770211 4.811709 3.916952 4.686643 18 C 6.651819 4.352420 4.260636 3.669838 4.361322 19 C 10.305256 8.899203 8.902527 8.914173 9.277612 20 C 7.349550 5.317602 5.267875 4.932945 5.495870 21 C 8.317192 6.335314 6.496810 6.138664 6.788378 22 C 9.186004 7.409425 7.560869 7.335615 7.902870 23 C 9.189483 7.608050 7.598964 7.531721 7.942823 24 C 8.321204 6.785005 6.581444 6.591869 6.877728 25 C 7.358496 5.597954 5.332427 5.232016 5.567006 26 C 3.216608 2.511565 1.526225 2.538039 3.006120 27 C 3.580892 3.564137 2.532120 3.629958 3.685508 28 C 4.219977 4.699057 3.806083 4.780719 4.691545 29 C 4.542536 5.060175 4.349733 5.134391 5.134229 30 C 4.255307 4.381158 3.848765 4.428287 4.667736 31 C 3.599593 3.107389 2.563109 3.124974 3.631340 32 H 3.129134 4.455196 5.201354 6.626721 7.606017 33 H 1.080603 2.859961 3.521813 4.816885 5.830540 34 H 4.312281 2.637360 1.925015 2.510549 3.102136 35 H 4.890786 2.755402 2.167075 1.092516 2.155600 36 H 8.137342 5.728407 5.870706 4.953824 5.686802 37 H 8.555303 6.479540 6.781970 6.302915 7.068887 38 H 10.014033 8.261158 8.516946 8.265710 8.884569 39 H 8.574137 7.251078 6.928496 7.068256 7.214751 40 H 6.824558 5.132287 4.629183 4.609160 4.786253 41 H 3.866206 3.800719 2.722478 3.871743 3.835303 42 H 5.366181 6.104426 5.432537 6.186641 6.103331 43 H 4.921719 5.064244 4.697794 5.102251 5.381322 44 H 2.748704 1.090824 2.189089 2.815720 4.233320 45 H 3.312162 1.090547 2.180838 2.756594 4.192741 46 H 5.999117 4.214116 2.776110 2.167622 1.091815 47 H 6.795979 4.718343 3.511366 2.173245 1.092584 48 H 5.799661 4.243658 2.823015 2.173446 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432105 0.000000 18 C 2.226411 1.365926 0.000000 19 C 7.736590 6.614944 5.704188 0.000000 20 C 3.596194 2.537569 1.474790 4.229498 0.000000 21 C 4.717053 3.035893 2.503718 3.720472 1.399707 22 C 5.972921 4.412303 3.775668 2.453975 2.420682 23 C 6.317338 5.203699 4.268156 1.436045 2.793455 24 C 5.537446 4.938054 3.764291 2.455226 2.420252 25 C 4.154593 3.755565 2.486373 3.722111 1.399243 26 C 3.866644 6.242943 5.753675 10.278359 6.758734 27 C 4.884796 7.246051 6.565731 10.526862 7.380044 28 C 6.140799 8.539171 7.919693 11.864975 8.761955 29 C 6.585668 8.989639 8.556595 12.904609 9.549846 30 C 5.872388 8.207789 7.956124 12.711730 9.085159 31 C 4.525031 6.841392 6.597636 11.465466 7.750642 32 H 6.780004 7.966845 7.062530 8.829079 7.132815 33 H 5.700985 7.616092 7.188883 11.217160 8.037771 34 H 2.481417 4.224623 3.204878 7.087601 3.796178 35 H 2.119686 4.264088 4.328122 9.794135 5.699122 36 H 3.490840 1.079673 2.207519 6.609670 2.938110 37 H 4.822423 2.754777 2.728484 4.585929 2.160047 38 H 6.860759 5.079411 4.649804 2.673079 3.404082 39 H 6.179342 5.874718 4.633350 2.675295 3.403531 40 H 3.775067 4.020383 2.684437 4.596281 2.149503 41 H 4.907964 7.152621 6.297673 9.772806 6.925306 42 H 7.651359 10.057725 9.634843 13.924541 10.622275 43 H 6.514134 8.762550 8.651994 13.599510 9.855898 44 H 3.363631 5.099504 4.956057 9.799615 6.064828 45 H 2.570033 3.919282 3.501466 8.039403 4.420477 46 H 2.772250 4.812575 4.207026 8.592367 5.106203 47 H 2.698705 4.503868 4.416054 9.461344 5.608302 48 H 3.440163 5.718033 5.414213 10.252384 6.540135 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407963 1.399227 0.000000 24 C 2.787050 2.424287 1.398651 0.000000 25 C 2.412900 2.787977 2.408522 1.386196 0.000000 26 C 8.012350 9.052176 9.014337 7.922947 6.718132 27 C 8.692155 9.598395 9.362290 8.159005 7.080249 28 C 10.075388 10.982283 10.724398 9.501491 8.446408 29 C 10.825172 11.831723 11.701245 10.534193 9.397799 30 C 10.295054 11.401588 11.433234 10.360140 9.134960 31 C 8.937213 10.067668 10.158386 9.135169 7.878189 32 H 7.880261 8.311980 8.045011 7.305307 6.819377 33 H 9.037234 9.992021 10.050103 9.160620 8.115554 34 H 5.110715 5.994683 5.835183 4.726583 3.549374 35 H 6.792868 8.061750 8.388451 7.536663 6.163750 36 H 2.942314 4.260788 5.270691 5.277391 4.277885 37 H 1.084639 2.134106 3.386314 3.871417 3.400322 38 H 2.147906 1.083960 2.155581 3.405561 3.871901 39 H 3.871047 3.405698 2.155066 1.084009 2.148118 40 H 3.393806 3.871546 3.392019 2.143662 1.083586 41 H 8.256297 9.047660 8.679511 7.423645 6.446586 42 H 11.903524 12.899122 12.741067 11.554607 10.439823 43 H 11.018250 12.176939 12.292403 11.266056 10.008249 44 H 7.000263 8.154326 8.478832 7.726872 6.501540 45 H 5.336984 6.428609 6.730504 6.030661 4.854868 46 H 6.465631 7.451449 7.321030 6.159131 4.928322 47 H 6.815390 7.970530 8.111116 7.135641 5.820574 48 H 7.845775 8.947525 8.940209 7.825696 6.543631 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406053 1.385571 0.000000 29 C 2.823991 2.428304 1.385235 0.000000 30 C 2.442501 2.786106 2.381925 1.390371 0.000000 31 C 1.394708 2.379138 2.721589 2.393540 1.384114 32 H 5.588991 5.528955 6.322417 7.096248 7.144149 33 H 3.023775 3.480565 3.855630 3.863979 3.446736 34 H 3.197700 3.607155 4.991992 5.876007 5.636113 35 H 2.754841 4.036878 4.995708 5.051080 4.095120 36 H 7.296105 8.320886 9.608754 10.028342 9.201705 37 H 8.305335 9.125412 10.493567 11.128403 10.474089 38 H 10.022534 10.613294 11.997782 12.816825 12.341014 39 H 8.154256 8.206743 9.497225 10.623158 10.590204 40 H 5.914919 6.162779 7.507613 8.508306 8.336459 41 H 2.145050 1.081633 2.146790 3.402985 3.867631 42 H 3.906950 3.403540 2.146326 1.083172 2.163017 43 H 3.409398 3.869067 3.378801 2.163070 1.083478 44 H 2.742112 3.978618 4.912088 4.969461 4.043544 45 H 3.460830 4.470128 5.690274 6.118047 5.425864 46 H 3.332950 3.680917 4.777393 5.484309 5.256242 47 H 4.013257 4.746162 5.673385 5.998749 5.435572 48 H 2.670735 3.206841 3.962238 4.280381 3.887628 31 32 33 34 35 31 C 0.000000 32 H 6.439382 0.000000 33 H 2.994017 4.160200 0.000000 34 H 4.436753 4.953805 4.880507 0.000000 35 H 2.819315 7.125971 4.743057 3.509917 0.000000 36 H 7.838024 8.775710 8.548804 5.263543 5.209430 37 H 9.094900 8.332779 9.212121 5.639256 6.803587 38 H 10.992903 9.053472 10.826088 7.014362 8.929224 39 H 9.440692 7.361145 9.436594 5.011221 8.075689 40 H 7.137047 6.476420 7.538118 2.776235 5.624052 41 H 3.366580 5.174918 4.046656 3.163942 4.519925 42 H 3.386849 7.860346 4.626132 6.928861 6.059079 43 H 2.134963 7.939558 3.984736 6.557977 4.567254 44 H 2.809836 5.157839 2.720560 3.624625 2.575021 45 H 4.109217 4.588656 3.807005 2.528597 3.066242 46 H 4.263230 7.366545 6.151073 2.671126 3.060890 47 H 4.439933 8.572599 6.761834 3.919014 2.516867 48 H 3.085696 7.837887 5.633223 3.762674 2.474301 36 37 38 39 40 36 H 0.000000 37 H 2.338224 0.000000 38 H 4.727907 2.459899 0.000000 39 H 6.287904 4.955368 4.299537 0.000000 40 H 4.742988 4.295669 4.955478 2.474569 0.000000 41 H 8.228330 8.801308 10.084832 7.368841 5.484616 42 H 11.092448 12.211543 13.888569 11.603240 9.530781 43 H 9.706906 11.113119 13.084323 11.548894 9.251665 44 H 5.990032 6.999076 8.950204 8.253496 6.083037 45 H 4.825369 5.436258 7.240121 6.608518 4.564059 46 H 5.823943 6.904159 8.479704 6.379526 4.038239 47 H 5.396319 7.008722 8.906516 7.545388 5.146814 48 H 6.716053 8.127197 9.939002 8.087324 5.699849 41 42 43 44 45 41 H 0.000000 42 H 4.287197 0.000000 43 H 4.950663 2.521027 0.000000 44 H 4.460324 5.965912 4.523981 0.000000 45 H 4.538966 7.172914 6.080285 1.773372 0.000000 46 H 3.519541 6.445628 6.091316 4.761704 4.401862 47 H 4.914064 6.919880 6.017132 4.919057 4.847770 48 H 3.562846 5.182975 4.587405 4.429181 4.751739 46 47 48 46 H 0.000000 47 H 1.776676 0.000000 48 H 1.773582 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327639 0.0729493 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5799401662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5374893405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000075 0.000025 -0.000013 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1367 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 2936 914. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000001560 -0.000000802 -0.000000108 2 9 0.000001081 0.000002488 -0.000000935 3 9 0.000000292 0.000000502 -0.000001273 4 8 -0.000003911 -0.000000340 0.000001284 5 7 -0.000004764 0.000005704 -0.000004786 6 7 0.000003477 -0.000005230 0.000008919 7 7 -0.000002518 0.000001163 0.000001023 8 7 -0.000003986 0.000000518 -0.000003211 9 7 -0.000006172 -0.000000581 -0.000006412 10 6 -0.000002293 0.000000569 -0.000006630 11 6 0.000005209 -0.000002311 0.000005814 12 6 0.000000494 -0.000004145 -0.000000731 13 6 0.000002803 0.000005764 -0.000004901 14 6 0.000006057 -0.000000743 0.000001705 15 6 -0.000000525 0.000002424 0.000001792 16 6 -0.000000059 0.000000800 0.000001488 17 6 -0.000001326 0.000001125 -0.000003080 18 6 0.000003250 -0.000001565 0.000002659 19 6 0.000007009 -0.000001820 0.000005200 20 6 0.000000750 -0.000001222 0.000000143 21 6 0.000003164 -0.000002298 -0.000002537 22 6 0.000000957 -0.000002060 -0.000005285 23 6 -0.000001634 -0.000002847 -0.000002192 24 6 -0.000006311 0.000001890 0.000000079 25 6 0.000002212 -0.000001935 0.000001791 26 6 -0.000000354 -0.000000918 0.000000106 27 6 0.000000020 -0.000000601 0.000002024 28 6 -0.000001672 -0.000000485 0.000003610 29 6 0.000000953 0.000004259 -0.000001447 30 6 -0.000000521 0.000000189 0.000003744 31 6 -0.000001137 -0.000000664 0.000000157 32 1 0.000000933 -0.000000467 0.000000325 33 1 0.000002133 0.000000351 0.000000434 34 1 0.000001545 0.000000132 -0.000002597 35 1 -0.000002898 0.000001096 0.000000203 36 1 0.000000008 -0.000000165 0.000000587 37 1 -0.000000739 -0.000000090 0.000001163 38 1 0.000000145 -0.000001129 0.000000393 39 1 0.000000092 -0.000001635 -0.000000988 40 1 -0.000000423 -0.000000160 -0.000000529 41 1 -0.000000102 0.000000714 -0.000000081 42 1 -0.000000262 0.000001250 0.000000501 43 1 -0.000000616 0.000000914 0.000000516 44 1 0.000002050 -0.000000016 0.000000235 45 1 0.000001300 0.000001351 0.000003952 46 1 -0.000001024 0.000001209 -0.000000734 47 1 -0.000001122 -0.000000379 -0.000000694 48 1 -0.000000008 0.000000194 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008919 RMS 0.000002579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007840 RMS 0.000001376 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 22 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 117 118 119 120 DE= 6.82D-12 DEPred=-9.77D-10 R=-6.98D-03 Trust test=-6.98D-03 RLast= 4.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00189 0.00255 0.00387 0.00618 Eigenvalues --- 0.00639 0.00808 0.01022 0.01120 0.01306 Eigenvalues --- 0.01462 0.01646 0.01805 0.01903 0.01918 Eigenvalues --- 0.02007 0.02080 0.02097 0.02128 0.02146 Eigenvalues --- 0.02165 0.02184 0.02212 0.02240 0.02294 Eigenvalues --- 0.02332 0.02362 0.02432 0.02530 0.02627 Eigenvalues --- 0.02701 0.03142 0.03437 0.03919 0.04079 Eigenvalues --- 0.04565 0.04791 0.04960 0.05263 0.05367 Eigenvalues --- 0.05487 0.05715 0.06371 0.06434 0.07128 Eigenvalues --- 0.07733 0.07990 0.08592 0.09147 0.10921 Eigenvalues --- 0.12067 0.12481 0.13557 0.13852 0.14602 Eigenvalues --- 0.14777 0.15135 0.15388 0.15466 0.15730 Eigenvalues --- 0.15833 0.15962 0.15992 0.16013 0.16686 Eigenvalues --- 0.17659 0.18269 0.19145 0.19932 0.20180 Eigenvalues --- 0.20447 0.21180 0.21799 0.21863 0.22209 Eigenvalues --- 0.22564 0.22628 0.23177 0.23307 0.24105 Eigenvalues --- 0.24505 0.24703 0.25140 0.26857 0.27109 Eigenvalues --- 0.27867 0.28821 0.29506 0.29953 0.30712 Eigenvalues --- 0.31949 0.32947 0.33266 0.33866 0.34316 Eigenvalues --- 0.34508 0.34546 0.34779 0.35105 0.35423 Eigenvalues --- 0.35466 0.35518 0.35581 0.35667 0.35733 Eigenvalues --- 0.35857 0.36064 0.36304 0.36666 0.36951 Eigenvalues --- 0.37316 0.37872 0.39084 0.40279 0.42260 Eigenvalues --- 0.42645 0.43340 0.43509 0.44065 0.45309 Eigenvalues --- 0.45487 0.46232 0.47095 0.47731 0.48207 Eigenvalues --- 0.48689 0.49775 0.50694 0.50960 0.51622 Eigenvalues --- 0.51889 0.52788 0.54102 0.54807 0.58825 Eigenvalues --- 0.62070 0.64961 1.27854 Eigenvalue 1 is 5.21D-06 Eigenvector: D63 D67 D33 D64 D30 1 -0.22592 -0.22363 0.20828 -0.20754 0.20555 D68 D35 D36 D32 D34 1 -0.20525 0.19105 0.19076 0.18832 0.18325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 120 119 118 117 116 RFO step: Lambda=-8.84359591D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.01972 -0.01543 1.01842 -0.00003 0.01676 Iteration 1 RMS(Cart)= 0.00004587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53650 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83773 0.00000 -0.00001 0.00000 -0.00001 1.83772 R7 2.55475 0.00001 0.00002 0.00000 0.00002 2.55477 R8 2.54332 0.00000 -0.00001 0.00000 -0.00001 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00001 2.49397 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49327 -0.00001 -0.00001 0.00000 -0.00001 2.49327 R13 2.46042 0.00000 -0.00001 0.00000 -0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 -0.00001 -0.00001 0.00000 -0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 -0.00001 0.00000 -0.00001 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00001 0.00000 0.00001 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00001 2.95601 R22 2.88415 0.00000 -0.00001 0.00000 -0.00002 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00001 0.00000 0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 -0.00001 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00001 0.00000 0.00000 2.04967 R37 2.64416 0.00000 -0.00001 0.00000 -0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64307 0.00000 -0.00001 0.00000 -0.00001 2.64306 R40 2.61953 0.00000 -0.00001 0.00000 -0.00001 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61560 0.00000 0.00000 0.00000 -0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 -0.00001 1.56240 A2 1.86623 0.00000 0.00001 0.00000 0.00001 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26040 0.00000 0.00001 0.00000 0.00001 2.26041 A6 1.78669 -0.00001 -0.00001 0.00000 -0.00001 1.78667 A7 1.78515 0.00000 -0.00001 0.00000 -0.00001 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00001 1.95873 A9 2.01090 0.00000 0.00001 0.00000 0.00001 2.01091 A10 2.12209 0.00000 0.00000 0.00000 -0.00001 2.12208 A11 2.15018 0.00000 -0.00001 0.00000 -0.00001 2.15017 A12 1.92919 0.00000 0.00001 0.00000 0.00001 1.92920 A13 2.14409 0.00000 0.00001 0.00000 0.00001 2.14409 A14 2.20990 0.00000 -0.00002 0.00000 -0.00002 2.20988 A15 1.95481 0.00000 0.00001 0.00001 0.00002 1.95483 A16 1.90522 0.00000 -0.00001 0.00000 -0.00002 1.90520 A17 1.85637 0.00000 -0.00001 0.00000 -0.00001 1.85636 A18 1.92898 0.00000 -0.00001 0.00000 -0.00001 1.92897 A19 1.91793 0.00000 0.00003 0.00000 0.00002 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 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0.00000 -0.00004 0.00000 -0.00004 -0.00868 D124 -3.13968 0.00000 -0.00002 0.00000 -0.00002 -3.13969 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.290725D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989265 7.925983 6.668491 2 9 0 -2.028049 10.802581 2.837245 3 9 0 2.391093 9.503382 -0.018404 4 8 0 1.075318 8.397803 4.446934 5 7 0 1.120124 11.156095 5.091811 6 7 0 2.129765 10.893337 5.951628 7 7 0 2.734096 12.507302 4.485840 8 7 0 -0.506302 7.357953 6.483835 9 7 0 3.780722 4.283735 11.991827 10 6 0 3.069026 11.728124 5.548303 11 6 0 1.502011 12.113239 4.226146 12 6 0 -0.106727 10.393207 5.136826 13 6 0 -0.065828 9.168227 4.182021 14 6 0 -1.361361 8.310765 4.364342 15 6 0 -1.360461 7.093208 3.428907 16 6 0 -1.492517 7.854251 5.793716 17 6 0 -2.205999 7.240263 8.036275 18 6 0 -0.887181 7.011836 7.763696 19 6 0 2.993687 4.748704 11.278642 20 6 0 0.112516 6.436685 8.682830 21 6 0 -0.104895 6.412608 10.065336 22 6 0 0.834170 5.857590 10.919692 23 6 0 2.016717 5.322980 10.396622 24 6 0 2.249623 5.351252 9.017793 25 6 0 1.301597 5.905078 8.171597 26 6 0 0.050737 9.656766 2.740813 27 6 0 1.176490 9.341426 1.982428 28 6 0 1.295340 9.822022 0.688323 29 6 0 0.327080 10.619284 0.100336 30 6 0 -0.801606 10.940747 0.845899 31 6 0 -0.918354 10.458439 2.137996 32 1 0 4.028742 11.781553 6.041918 33 1 0 0.858124 12.485154 3.442061 34 1 0 0.938897 7.978451 5.313681 35 1 0 -2.220427 8.942551 4.126745 36 1 0 -2.753904 7.027469 8.941933 37 1 0 -1.006024 6.846921 10.484603 38 1 0 0.661380 5.844189 11.989708 39 1 0 3.167980 4.938809 8.615810 40 1 0 1.476354 5.924384 7.102370 41 1 0 1.956691 8.728662 2.413397 42 1 0 0.456259 10.978429 -0.913365 43 1 0 -1.590907 11.560732 0.437795 44 1 0 -0.943712 11.046079 4.885615 45 1 0 -0.221426 10.056443 6.167717 46 1 0 -0.473960 6.482359 3.610666 47 1 0 -2.250579 6.482293 3.596880 48 1 0 -1.354419 7.413660 2.384681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886430 0.000000 3 F 8.726454 5.419545 0.000000 4 O 4.656046 4.243223 4.784643 0.000000 5 N 5.459543 3.888320 5.519160 2.833028 0.000000 6 N 5.960163 5.195675 6.135271 3.098976 1.351925 7 N 7.649138 5.319960 5.424887 4.431821 2.190404 8 N 2.553793 5.242022 7.434842 2.780607 4.359916 9 N 9.350754 12.650832 13.168957 9.009450 10.095461 10 C 7.239750 5.846934 6.033018 4.034714 2.081783 11 C 6.608307 4.013502 5.061426 3.746369 1.345860 12 C 4.091726 3.024424 5.797179 2.419673 1.445402 13 C 4.033880 2.886148 4.877741 1.402122 2.487131 14 C 2.847320 2.997606 5.891664 2.439631 3.844851 15 C 3.720406 3.815125 5.636226 2.944719 5.042381 16 C 1.735117 4.209532 7.182116 2.950093 4.268575 17 C 1.718880 6.304894 9.546351 4.999032 5.921715 18 C 2.540451 6.319908 8.804315 4.095512 5.323826 19 C 8.194163 11.537957 12.271648 7.979242 9.101746 20 C 3.987056 7.603547 9.503053 4.766108 6.015274 21 C 4.706214 8.672698 10.838111 6.074566 6.981210 22 C 6.080263 9.898039 11.634335 6.957545 7.881631 23 C 6.762723 10.174985 11.228921 6.763103 7.935371 24 C 6.292408 9.285184 9.945504 5.617225 7.098261 25 C 4.975428 7.970407 9.011709 4.487538 6.090254 26 C 5.259646 2.375614 3.621336 2.354910 2.986431 27 C 6.427767 3.624191 2.346235 2.640918 3.600621 28 C 7.597053 4.077288 1.342263 4.025415 4.604472 29 C 7.835348 3.615370 2.349359 4.938395 5.082511 30 C 6.912107 2.342800 3.606434 4.791331 4.665532 31 C 5.588148 1.356026 4.063820 3.681324 3.656110 32 H 8.031839 6.921924 6.678283 4.766178 3.123133 33 H 6.782204 3.395122 4.818275 4.214662 2.134647 34 H 4.155565 4.786566 5.732837 0.972481 3.190532 35 H 2.843413 2.271460 6.225986 3.355772 4.121942 36 H 2.455862 7.214260 10.624913 6.061830 6.846684 37 H 4.433996 8.670286 11.353869 6.571961 7.222997 38 H 6.780592 10.751105 12.671873 7.974067 8.718244 39 H 7.115259 9.735212 9.797373 5.807186 7.434173 40 H 4.912881 7.366745 8.021932 3.651024 5.616053 41 H 6.573629 4.512088 2.588928 2.240883 3.710280 42 H 8.869814 4.502198 2.592354 5.981276 6.044371 43 H 7.347679 2.554065 4.505234 5.760735 5.401230 44 H 4.134965 2.330429 6.127825 3.358912 2.077026 45 H 3.528536 3.861690 6.737895 2.719141 2.041216 46 H 4.214392 4.655931 5.523156 2.601640 5.155454 47 H 3.473427 4.392203 6.613802 3.931077 5.953225 48 H 4.613699 3.484735 4.916362 3.335423 5.240013 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441963 6.403746 0.000000 9 N 9.104752 11.183127 7.626754 0.000000 10 C 1.319754 1.359458 5.723336 9.871395 0.000000 11 C 2.204433 1.319379 5.634113 11.260527 2.086133 12 C 2.432268 3.600480 3.344676 9.971407 3.469398 13 C 3.305774 4.368215 2.961327 9.982349 4.271663 14 C 4.623539 5.865019 2.476131 10.041739 5.719128 15 C 5.743412 6.869856 3.183122 10.375380 6.752380 16 C 4.730952 6.420723 1.301996 8.886631 5.989557 17 C 6.040659 8.046853 2.304971 7.760689 7.359130 18 C 5.239428 7.352424 1.379460 6.863596 6.542393 19 C 8.178017 10.315299 6.484465 1.159420 9.030767 20 C 5.602723 7.831973 2.463179 5.388914 6.823894 21 C 6.480219 8.737045 3.725850 4.831303 7.663685 22 C 7.191590 9.445784 4.870809 3.508371 8.264960 23 C 7.127385 9.330941 5.081008 2.595463 8.101815 24 C 6.334859 8.484242 4.247695 3.511230 7.305701 25 C 5.522396 7.695857 2.868429 4.834147 6.626714 26 C 4.020050 4.286152 4.427759 11.329763 4.613307 27 C 4.367117 4.326197 5.198906 11.513051 4.689722 28 C 5.435656 4.868458 6.550230 12.830392 5.513492 29 C 6.128817 5.347054 7.216638 13.909507 6.199044 30 C 5.887584 5.310786 6.686549 13.767543 6.141201 31 C 4.901424 4.801105 5.354355 12.542181 5.398287 32 H 2.098379 2.150395 6.350603 9.574978 1.080539 33 H 3.232473 2.146913 6.115737 12.202597 3.146019 34 H 3.212741 4.941513 1.960326 8.143987 4.318859 35 H 5.104893 6.114221 3.317385 10.935167 6.144798 36 H 6.909203 8.944466 3.347115 7.715651 8.217018 37 H 6.837728 9.056134 4.064114 5.635121 8.049797 38 H 8.006776 10.247013 5.828345 3.487882 9.050367 39 H 6.605464 8.632902 4.888550 3.493146 7.450784 40 H 5.142144 7.194648 2.523615 5.648773 6.215716 41 H 4.151488 4.379212 4.951126 10.715913 4.479028 42 H 7.066540 6.056187 8.291739 14.913583 7.010117 43 H 6.685145 5.999026 7.442736 14.673266 6.918113 44 H 3.256682 3.977596 4.043254 10.887967 4.123883 45 H 2.505032 4.191722 2.731837 9.124780 3.742361 46 H 5.631715 6.881678 3.003799 9.652985 6.620063 47 H 6.647523 7.870068 3.484794 10.568131 7.721722 48 H 6.080362 6.861196 4.186343 11.334168 6.941899 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336640 1.553674 0.000000 14 C 4.762017 2.550961 1.564253 0.000000 15 C 5.833528 3.921585 2.559093 1.535411 0.000000 16 C 5.437228 2.966179 2.521812 1.506226 2.487760 17 C 7.211957 4.770200 4.811721 3.916948 4.686619 18 C 6.651828 4.352381 4.260638 3.669832 4.361308 19 C 10.305299 8.899151 8.902519 8.914161 9.277589 20 C 7.349558 5.317544 5.267866 4.932933 5.495852 21 C 8.317180 6.335250 6.496796 6.138652 6.788362 22 C 9.186006 7.409362 7.560854 7.335600 7.902849 23 C 9.189522 7.608000 7.598959 7.531711 7.942801 24 C 8.321255 6.784954 6.581436 6.591853 6.877701 25 C 7.358534 5.597903 5.332421 5.232004 5.566985 26 C 3.216625 2.511577 1.526217 2.538027 3.006124 27 C 3.580948 3.564143 2.532106 3.629940 3.685499 28 C 4.220022 4.699066 3.806068 4.780698 4.691536 29 C 4.542541 5.060191 4.349723 5.134378 5.134237 30 C 4.255285 4.381176 3.848753 4.428269 4.667741 31 C 3.599570 3.107407 2.563101 3.124960 3.631348 32 H 3.129124 4.455199 5.201365 6.626752 7.606045 33 H 1.080601 2.859967 3.521823 4.816870 5.830555 34 H 4.312344 2.637357 1.925018 2.510551 3.102109 35 H 4.890775 2.755429 2.167090 1.092520 2.155595 36 H 8.137353 5.728401 5.870721 4.953823 5.686780 37 H 8.555269 6.479475 6.781959 6.302912 7.068885 38 H 10.014018 8.261087 8.516927 8.265694 8.884549 39 H 8.574209 7.251034 6.928490 7.068239 7.214720 40 H 6.824607 5.132240 4.629177 4.609147 4.786231 41 H 3.866285 3.800719 2.722468 3.871730 3.835293 42 H 5.366187 6.104444 5.432528 6.186627 6.103338 43 H 4.921687 5.064266 4.697784 5.102229 5.381322 44 H 2.748689 1.090822 2.189076 2.815687 4.233304 45 H 3.312151 1.090552 2.180855 2.756629 4.192761 46 H 5.999174 4.214114 2.776131 2.167620 1.091814 47 H 6.795989 4.718345 3.511377 2.173251 1.092585 48 H 5.799675 4.243670 2.823012 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614949 5.704187 0.000000 20 C 3.596193 2.537575 1.474789 4.229499 0.000000 21 C 4.717051 3.035909 2.503716 3.720470 1.399704 22 C 5.972918 4.412313 3.775664 2.453974 2.420679 23 C 6.317341 5.203705 4.268156 1.436045 2.793457 24 C 5.537444 4.938047 3.764285 2.455226 2.420246 25 C 4.154596 3.755565 2.486373 3.722110 1.399242 26 C 3.866640 6.242937 5.753668 10.278354 6.758721 27 C 4.884793 7.246046 6.565728 10.526866 7.380037 28 C 6.140790 8.539160 7.919687 11.864982 8.761947 29 C 6.585660 8.989628 8.556588 12.904613 9.549836 30 C 5.872368 8.207765 7.956103 12.711718 9.085135 31 C 4.525014 6.841373 6.597617 11.465451 7.750617 32 H 6.780089 7.966981 7.062650 8.829246 7.132942 33 H 5.700970 7.616071 7.188868 11.217188 8.037759 34 H 2.481458 4.224667 3.204915 7.087608 3.796197 35 H 2.119680 4.264084 4.328119 9.794129 5.699114 36 H 3.490836 1.079675 2.207519 6.609673 2.938116 37 H 4.822428 2.754808 2.728490 4.585924 2.160049 38 H 6.860754 5.079421 4.649798 2.673080 3.404078 39 H 6.179340 5.874709 4.633343 2.675293 3.403525 40 H 3.775070 4.020378 2.684437 4.596278 2.149502 41 H 4.907972 7.152628 6.297682 9.772820 6.925311 42 H 7.651349 10.057711 9.634836 13.924548 10.622266 43 H 6.514105 8.762516 8.651965 13.599492 9.855867 44 H 3.363569 5.099438 4.955972 9.799533 6.064732 45 H 2.570058 3.919300 3.501429 8.039316 4.420403 46 H 2.772229 4.812524 4.206988 8.592322 5.106161 47 H 2.698706 4.503858 4.416064 9.461349 5.608314 48 H 3.440161 5.718021 5.414201 10.252344 6.540111 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787038 2.424274 1.398647 0.000000 25 C 2.412894 2.787969 2.408520 1.386190 0.000000 26 C 8.012330 9.052158 9.014332 7.922943 6.718127 27 C 8.692142 9.598384 9.362294 8.159011 7.080251 28 C 10.075373 10.982272 10.724404 9.501501 8.446412 29 C 10.825154 11.831708 11.701248 10.534200 9.397801 30 C 10.295021 11.401558 11.433221 10.360130 9.134948 31 C 8.937181 10.067638 10.158370 9.135155 7.878174 32 H 7.880382 8.312118 8.045176 7.305469 6.819517 33 H 9.037201 9.992004 10.050124 9.160656 8.115576 34 H 5.110733 5.994695 5.835195 4.726586 3.549381 35 H 6.792860 8.061741 8.388446 7.536652 6.163742 36 H 2.942335 4.260800 5.270695 5.277380 4.277881 37 H 1.084641 2.134102 3.386310 3.871407 3.400321 38 H 2.147902 1.083961 2.155579 3.405552 3.871894 39 H 3.871036 3.405686 2.155060 1.084010 2.148112 40 H 3.393800 3.871538 3.392016 2.143658 1.083586 41 H 8.256296 9.047661 8.679525 7.423662 6.446599 42 H 11.903507 12.899109 12.741072 11.554616 10.439828 43 H 11.018210 12.176903 12.292385 11.266041 10.008231 44 H 7.000156 8.154223 8.478749 7.726793 6.501460 45 H 5.336904 6.428523 6.730423 6.030575 4.854788 46 H 6.465589 7.451402 7.320985 6.159085 4.928280 47 H 6.815405 7.970539 8.111123 7.135641 5.820581 48 H 7.845755 8.947495 8.940173 7.825651 6.543595 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406047 1.385571 0.000000 29 C 2.823991 2.428310 1.385237 0.000000 30 C 2.442497 2.786106 2.381923 1.390373 0.000000 31 C 1.394706 2.379137 2.721584 2.393540 1.384111 32 H 5.588967 5.528926 6.322360 7.096166 7.144076 33 H 3.023806 3.480648 3.855710 3.864014 3.446730 34 H 3.197690 3.607132 4.991968 5.875993 5.636100 35 H 2.754831 4.036860 4.995681 5.051059 4.095093 36 H 7.296102 8.320884 9.608745 10.028332 9.201683 37 H 8.305315 9.125399 10.493551 11.128382 10.474054 38 H 10.022510 10.613278 11.997766 12.816804 12.340977 39 H 8.154257 8.206755 9.497242 10.623173 10.590202 40 H 5.914917 6.162784 7.507620 8.508314 8.336452 41 H 2.145050 1.081632 2.146789 3.402989 3.867631 42 H 3.906949 3.403546 2.146330 1.083172 2.163020 43 H 3.409394 3.869069 3.378801 2.163071 1.083479 44 H 2.742133 3.978642 4.912121 4.969503 4.043586 45 H 3.460851 4.470131 5.690281 6.118069 5.425896 46 H 3.332988 3.680952 4.777433 5.484362 5.256283 47 H 4.013251 4.746146 5.673362 5.998736 5.435553 48 H 2.670733 3.206803 3.962204 4.280385 3.887647 31 32 33 34 35 31 C 0.000000 32 H 6.439332 0.000000 33 H 2.994000 4.160184 0.000000 34 H 4.436745 4.953893 4.880560 0.000000 35 H 2.819297 7.126004 4.743027 3.509934 0.000000 36 H 7.838008 8.775858 8.548782 5.263588 5.209431 37 H 9.094867 8.332882 9.212064 5.639283 6.803587 38 H 10.992866 9.053598 10.826052 7.014373 8.929213 39 H 9.440684 7.361317 9.436654 5.011216 8.075678 40 H 7.137037 6.476548 7.538155 2.776231 5.624043 41 H 3.366580 5.174911 4.046755 3.163917 4.519914 42 H 3.386850 7.860254 4.626170 6.928846 6.059055 43 H 2.134961 7.939484 3.984711 6.557966 4.567222 44 H 2.809871 5.157835 2.720552 3.624610 2.575017 45 H 4.109254 4.588656 3.807003 2.528592 3.066321 46 H 4.263269 7.366598 6.151132 2.671089 3.060887 47 H 4.439922 8.572645 6.761830 3.919012 2.516851 48 H 3.085723 7.837875 5.633245 3.762622 2.474321 36 37 38 39 40 36 H 0.000000 37 H 2.338271 0.000000 38 H 4.727922 2.459888 0.000000 39 H 6.287890 4.955359 4.299529 0.000000 40 H 4.742981 4.295669 4.955471 2.474562 0.000000 41 H 8.228338 8.801307 10.084828 7.368863 5.484631 42 H 11.092435 12.211523 13.888549 11.603258 9.530790 43 H 9.706874 11.113075 13.084279 11.548887 9.251652 44 H 5.989970 6.998962 8.950091 8.253430 6.082967 45 H 4.825391 5.436187 7.240029 6.608435 4.563984 46 H 5.823890 6.904129 8.479658 6.379477 4.038199 47 H 5.396308 7.008751 8.906529 7.545381 5.146820 48 H 6.716044 8.127195 9.938975 8.087270 5.699807 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460339 5.965958 4.524028 0.000000 45 H 4.538956 7.172938 6.080326 1.773376 0.000000 46 H 3.519573 6.445681 6.091351 4.761691 4.401859 47 H 4.914055 6.919864 6.017103 4.919032 4.847805 48 H 3.562795 5.182976 4.587428 4.429200 4.751772 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327631 0.0729491 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5781793634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5357285775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000012 0.000007 -0.000019 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3657 3519. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3667 3578. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001087 0.000000095 0.000000518 2 9 -0.000000091 0.000000888 0.000000790 3 9 -0.000000468 0.000000854 0.000000256 4 8 0.000000414 0.000000821 -0.000000516 5 7 0.000001472 -0.000000018 0.000000768 6 7 0.000000514 -0.000001356 -0.000000028 7 7 -0.000000210 -0.000000632 0.000000329 8 7 0.000000032 0.000000043 -0.000000083 9 7 0.000000314 -0.000002237 -0.000001139 10 6 -0.000000055 -0.000000563 0.000001267 11 6 0.000001372 0.000000384 0.000000402 12 6 0.000000525 -0.000000193 0.000000865 13 6 -0.000000741 -0.000001032 0.000001628 14 6 -0.000000616 0.000000750 0.000000140 15 6 0.000000324 0.000000651 0.000000315 16 6 0.000000469 0.000000584 -0.000000619 17 6 -0.000000390 -0.000000102 -0.000000279 18 6 -0.000000428 -0.000000471 -0.000000250 19 6 -0.000000186 -0.000002166 -0.000000288 20 6 -0.000000353 -0.000001005 -0.000000374 21 6 -0.000000230 -0.000000868 -0.000000958 22 6 0.000000289 -0.000001466 -0.000000286 23 6 -0.000000739 -0.000000367 -0.000001178 24 6 0.000000325 -0.000001363 -0.000001202 25 6 -0.000000833 -0.000000702 -0.000000807 26 6 -0.000000081 0.000001322 0.000001044 27 6 0.000000815 0.000000386 -0.000000785 28 6 -0.000000416 0.000001122 -0.000000058 29 6 -0.000000153 0.000000863 0.000000637 30 6 0.000000442 0.000001511 -0.000000225 31 6 -0.000001234 0.000001549 0.000000299 32 1 0.000000563 -0.000000736 0.000000283 33 1 0.000000207 0.000000544 0.000000417 34 1 -0.000000314 -0.000000119 0.000000449 35 1 -0.000000227 0.000001249 0.000000032 36 1 0.000000261 -0.000000193 -0.000000019 37 1 -0.000000123 -0.000000769 -0.000000140 38 1 0.000000229 -0.000001568 -0.000000515 39 1 -0.000000234 -0.000001145 -0.000000920 40 1 -0.000000349 -0.000000554 -0.000001013 41 1 -0.000000159 0.000000227 -0.000000020 42 1 -0.000000111 0.000001209 0.000000746 43 1 0.000000298 0.000001307 0.000001073 44 1 0.000000100 0.000000489 0.000000638 45 1 0.000000356 -0.000000050 -0.000000136 46 1 -0.000000542 0.000000869 -0.000000402 47 1 -0.000000675 0.000000764 -0.000000261 48 1 -0.000000452 0.000001194 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001760 RMS 0.000000352 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 23 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 117 118 119 120 121 DE= -1.04D-09 DEPred=-1.29D-09 R= 8.06D-01 Trust test= 8.06D-01 RLast= 2.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00141 0.00274 0.00395 0.00440 0.00651 Eigenvalues --- 0.00751 0.00846 0.01125 0.01168 0.01340 Eigenvalues --- 0.01651 0.01737 0.01843 0.01894 0.01970 Eigenvalues --- 0.01986 0.02062 0.02123 0.02137 0.02163 Eigenvalues --- 0.02167 0.02195 0.02230 0.02242 0.02285 Eigenvalues --- 0.02319 0.02384 0.02417 0.02557 0.02646 Eigenvalues --- 0.02705 0.03172 0.03555 0.04112 0.04385 Eigenvalues --- 0.04548 0.04839 0.05132 0.05348 0.05479 Eigenvalues --- 0.05590 0.05702 0.06210 0.06752 0.07242 Eigenvalues --- 0.07673 0.08153 0.08687 0.09112 0.11177 Eigenvalues --- 0.12464 0.13187 0.13812 0.14209 0.14524 Eigenvalues --- 0.15139 0.15154 0.15403 0.15500 0.15704 Eigenvalues --- 0.15878 0.15973 0.15989 0.16142 0.16757 Eigenvalues --- 0.18425 0.18609 0.19513 0.20120 0.20628 Eigenvalues --- 0.21236 0.21754 0.21901 0.22012 0.22286 Eigenvalues --- 0.22686 0.23167 0.23212 0.23398 0.24104 Eigenvalues --- 0.24561 0.24889 0.25471 0.26274 0.27191 Eigenvalues --- 0.28254 0.29420 0.29562 0.30259 0.30700 Eigenvalues --- 0.32585 0.33164 0.33392 0.33961 0.34367 Eigenvalues --- 0.34400 0.34582 0.34711 0.35162 0.35245 Eigenvalues --- 0.35474 0.35516 0.35573 0.35609 0.35772 Eigenvalues --- 0.35813 0.36054 0.36176 0.36398 0.37064 Eigenvalues --- 0.37286 0.38252 0.40040 0.40647 0.42138 Eigenvalues --- 0.42583 0.43207 0.43695 0.44863 0.45385 Eigenvalues --- 0.45763 0.46466 0.46855 0.47636 0.48419 Eigenvalues --- 0.48590 0.49715 0.50814 0.51224 0.51569 Eigenvalues --- 0.52185 0.53142 0.53668 0.54858 0.59196 Eigenvalues --- 0.62749 0.65062 1.28637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 121 120 119 118 117 RFO step: Lambda=-7.49256237D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05719 0.00913 0.02983 0.87608 0.02778 Iteration 1 RMS(Cart)= 0.00006447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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3.10527 0.00000 0.00001 0.00000 0.00002 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 -0.00001 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00825 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13225 0.00000 0.00001 0.00000 0.00001 3.13226 D122 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00868 0.00000 0.00000 0.00000 0.00001 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.481482D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989289 7.925913 6.668451 2 9 0 -2.028057 10.802612 2.837270 3 9 0 2.391040 9.503373 -0.018435 4 8 0 1.075304 8.397792 4.446916 5 7 0 1.120157 11.156038 5.091850 6 7 0 2.129780 10.893222 5.951669 7 7 0 2.734182 12.507199 4.485923 8 7 0 -0.506312 7.357948 6.483817 9 7 0 3.780779 4.283911 11.991850 10 6 0 3.069073 11.727987 5.548375 11 6 0 1.502086 12.113185 4.226206 12 6 0 -0.106720 10.393191 5.136838 13 6 0 -0.065838 9.168225 4.182017 14 6 0 -1.361375 8.310770 4.364326 15 6 0 -1.360472 7.093227 3.428872 16 6 0 -1.492530 7.854234 5.793693 17 6 0 -2.206027 7.240192 8.036233 18 6 0 -0.887200 7.011803 7.763668 19 6 0 2.993725 4.748841 11.278660 20 6 0 0.112504 6.436680 8.682811 21 6 0 -0.104917 6.412606 10.065316 22 6 0 0.834164 5.857635 10.919684 23 6 0 2.016737 5.323070 10.396627 24 6 0 2.249652 5.351335 9.017798 25 6 0 1.301608 5.905113 8.171590 26 6 0 0.050722 9.656783 2.740814 27 6 0 1.176464 9.341432 1.982413 28 6 0 1.295300 9.822027 0.688306 29 6 0 0.327041 10.619297 0.100333 30 6 0 -0.801632 10.940774 0.845911 31 6 0 -0.918370 10.458467 2.138008 32 1 0 4.028786 11.781373 6.042000 33 1 0 0.858220 12.485139 3.442123 34 1 0 0.938890 7.978446 5.313668 35 1 0 -2.220438 8.942564 4.126738 36 1 0 -2.753935 7.027374 8.941883 37 1 0 -1.006066 6.846890 10.484572 38 1 0 0.661369 5.844237 11.989700 39 1 0 3.168029 4.938926 8.615827 40 1 0 1.476371 5.924418 7.102364 41 1 0 1.956662 8.728657 2.413371 42 1 0 0.456210 10.978439 -0.913370 43 1 0 -1.590931 11.560766 0.437816 44 1 0 -0.943680 11.046094 4.885623 45 1 0 -0.221446 10.056418 6.167722 46 1 0 -0.473965 6.482383 3.610621 47 1 0 -2.250586 6.482303 3.596838 48 1 0 -1.354434 7.413695 2.384652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886442 0.000000 3 F 8.726440 5.419547 0.000000 4 O 4.656051 4.243227 4.784645 0.000000 5 N 5.459572 3.888353 5.519190 2.832997 0.000000 6 N 5.960165 5.195700 6.135314 3.098931 1.351924 7 N 7.649165 5.320018 5.424939 4.431774 2.190402 8 N 2.553792 5.242015 7.434835 2.780602 4.359869 9 N 9.350753 12.650786 13.168945 9.009420 10.095298 10 C 7.239757 5.846977 6.033076 4.034665 2.081781 11 C 6.608348 4.013559 5.061456 3.746332 1.345861 12 C 4.091761 3.024430 5.797190 2.419668 1.445401 13 C 4.033888 2.886151 4.877743 1.402122 2.487123 14 C 2.847316 2.997607 5.891648 2.439631 3.844846 15 C 3.720387 3.815129 5.636185 2.944709 5.042365 16 C 1.735116 4.209533 7.182103 2.950091 4.268562 17 C 1.718878 6.304898 9.546345 4.999037 5.921718 18 C 2.540448 6.319904 8.804311 4.095513 5.323793 19 C 8.194161 11.537916 12.271641 7.979218 9.101596 20 C 3.987052 7.603534 9.503053 4.766105 6.015206 21 C 4.706208 8.672674 10.838112 6.074562 6.981140 22 C 6.080259 9.898006 11.634333 6.957533 7.881530 23 C 6.762721 10.174951 11.228916 6.763081 7.935239 24 C 6.292407 9.285158 9.945498 5.617202 7.098127 25 C 4.975426 7.970392 9.011706 4.487523 6.090150 26 C 5.259649 2.375615 3.621336 2.354912 2.986440 27 C 6.427763 3.624194 2.346234 2.640921 3.600634 28 C 7.597044 4.077290 1.342263 4.025418 4.604504 29 C 7.835339 3.615372 2.349358 4.938397 5.082555 30 C 6.912106 2.342801 3.606434 4.791334 4.665577 31 C 5.588152 1.356026 4.063822 3.681328 3.656143 32 H 8.031836 6.921966 6.678351 4.766127 3.123131 33 H 6.782261 3.395193 4.818291 4.214634 2.134648 34 H 4.155573 4.786569 5.732841 0.972481 3.190478 35 H 2.843416 2.271457 6.225969 3.355772 4.121951 36 H 2.455862 7.214266 10.624907 6.061836 6.846693 37 H 4.433988 8.670262 11.353871 6.571963 7.222952 38 H 6.780588 10.751069 12.671872 7.974056 8.718145 39 H 7.115261 9.735186 9.797365 5.807156 7.434021 40 H 4.912879 7.366738 8.021928 3.651005 5.615950 41 H 6.573625 4.512091 2.588928 2.240886 3.710278 42 H 8.869802 4.502198 2.592353 5.981277 6.044421 43 H 7.347678 2.554066 4.505233 5.760738 5.401281 44 H 4.135036 2.330431 6.127816 3.358908 2.077027 45 H 3.528560 3.861679 6.737914 2.719150 2.041216 46 H 4.214375 4.655927 5.523105 2.601618 5.155416 47 H 3.473399 4.392214 6.613755 3.931066 5.953215 48 H 4.613681 3.484737 4.916315 3.335417 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441883 6.403683 0.000000 9 N 9.104536 11.182878 7.626748 0.000000 10 C 1.319754 1.359458 5.723256 9.871128 0.000000 11 C 2.204434 1.319378 5.634070 11.260337 2.086133 12 C 2.432265 3.600478 3.344656 9.971316 3.469395 13 C 3.305756 4.368206 2.961317 9.982308 4.271649 14 C 4.623514 5.865014 2.476134 10.041736 5.719109 15 C 5.743373 6.869836 3.183136 10.375419 6.752345 16 C 4.730913 6.420704 1.301997 8.886627 5.989521 17 C 6.040634 8.046846 2.304972 7.760692 7.359105 18 C 5.239362 7.352373 1.379460 6.863596 6.542324 19 C 8.177815 10.315075 6.484460 1.159420 9.030522 20 C 5.602616 7.831875 2.463178 5.388914 6.823776 21 C 6.480114 8.736943 3.725846 4.831306 7.663566 22 C 7.191448 9.445636 4.870804 3.508374 8.264793 23 C 7.127203 9.330748 5.081002 2.595464 8.101600 24 C 6.334669 8.484047 4.247693 3.511229 7.305480 25 C 5.522241 7.695710 2.868429 4.834146 6.626541 26 C 4.020057 4.286168 4.427753 11.329729 4.613320 27 C 4.367134 4.326215 5.198902 11.513028 4.689744 28 C 5.435697 4.868513 6.550223 12.830371 5.513549 29 C 6.128869 5.347140 7.216630 13.909479 6.199120 30 C 5.887631 5.310871 6.686542 13.767508 6.141272 31 C 4.901453 4.801161 5.354349 12.542143 5.398331 32 H 2.098379 2.150395 6.350511 9.574662 1.080539 33 H 3.232474 2.146914 6.115712 12.202431 3.146021 34 H 3.212660 4.941441 1.960325 8.143957 4.318776 35 H 5.104884 6.114237 3.317387 10.935156 6.144799 36 H 6.909185 8.944467 3.347115 7.715658 8.216999 37 H 6.837656 9.056067 4.064109 5.635125 8.049715 38 H 8.006641 10.246867 5.828340 3.487884 9.050205 39 H 6.605250 8.632675 4.888549 3.493142 7.450530 40 H 5.141989 7.194502 2.523617 5.648773 6.215544 41 H 4.151489 4.379199 4.951123 10.715896 4.479027 42 H 7.066602 6.056288 8.291729 14.913556 7.010208 43 H 6.685199 5.999126 7.442728 14.673227 6.918194 44 H 3.256683 3.977594 4.043258 10.887888 4.123882 45 H 2.505032 4.191720 2.731813 9.124698 3.742359 46 H 5.631651 6.881626 3.003816 9.653037 6.619998 47 H 6.647484 7.870055 3.484809 10.568184 7.721688 48 H 6.080335 6.861188 4.186356 11.334206 6.941878 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336635 1.553672 0.000000 14 C 4.762022 2.550963 1.564251 0.000000 15 C 5.833521 3.921583 2.559086 1.535411 0.000000 16 C 5.437224 2.966182 2.521809 1.506226 2.487759 17 C 7.211968 4.770219 4.811725 3.916947 4.686613 18 C 6.651798 4.352375 4.260635 3.669833 4.361315 19 C 10.305128 8.899069 8.902484 8.914160 9.277626 20 C 7.349488 5.317515 5.267855 4.932935 5.495870 21 C 8.317107 6.335216 6.496781 6.138648 6.788376 22 C 9.185895 7.409308 7.560831 7.335596 7.902871 23 C 9.189375 7.607929 7.598928 7.531709 7.942833 24 C 8.321107 6.784884 6.581407 6.591856 6.877738 25 C 7.358424 5.597853 5.332401 5.232009 5.567015 26 C 3.216638 2.511576 1.526219 2.538023 3.006113 27 C 3.580958 3.564148 2.532109 3.629931 3.685474 28 C 4.220060 4.699076 3.806070 4.780684 4.691501 29 C 4.542606 5.060203 4.349726 5.134363 5.134204 30 C 4.255357 4.381188 3.848757 4.428260 4.667721 31 C 3.599622 3.107413 2.563105 3.124956 3.631339 32 H 3.129124 4.455196 5.201349 6.626727 7.606001 33 H 1.080602 2.859967 3.521825 4.816889 5.830565 34 H 4.312289 2.637341 1.925016 2.510559 3.102118 35 H 4.890800 2.755436 2.167089 1.092521 2.155598 36 H 8.137371 5.728424 5.870727 4.953822 5.686771 37 H 8.555223 6.479455 6.781948 6.302904 7.068889 38 H 10.013908 8.261033 8.516903 8.265688 8.884570 39 H 8.574038 7.250955 6.928458 7.068245 7.214765 40 H 6.824499 5.132193 4.629160 4.609157 4.786266 41 H 3.866270 3.800722 2.722469 3.871722 3.835265 42 H 5.366260 6.104459 5.432530 6.186610 6.103300 43 H 4.921771 5.064279 4.697787 5.102221 5.381304 44 H 2.748688 1.090823 2.189077 2.815709 4.233320 45 H 3.312151 1.090551 2.180854 2.756621 4.192754 46 H 5.999139 4.214099 2.776114 2.167617 1.091814 47 H 6.795991 4.718348 3.511372 2.173252 1.092585 48 H 5.799676 4.243668 2.823008 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736589 6.614951 5.704187 0.000000 20 C 3.596192 2.537574 1.474788 4.229499 0.000000 21 C 4.717046 3.035908 2.503715 3.720471 1.399704 22 C 5.972913 4.412314 3.775664 2.453974 2.420678 23 C 6.317337 5.203705 4.268155 1.436046 2.793455 24 C 5.537443 4.938049 3.764285 2.455227 2.420246 25 C 4.154597 3.755564 2.486372 3.722111 1.399242 26 C 3.866637 6.242940 5.753666 10.278326 6.758714 27 C 4.884787 7.246047 6.565728 10.526849 7.380036 28 C 6.140780 8.539157 7.919684 11.864968 8.761945 29 C 6.585648 8.989622 8.556582 12.904591 9.549830 30 C 5.872361 8.207763 7.956098 12.711689 9.085126 31 C 4.525010 6.841375 6.597613 11.465419 7.750607 32 H 6.780045 7.966943 7.062567 8.828956 7.132804 33 H 5.700982 7.616097 7.188856 11.217041 8.037709 34 H 2.481462 4.224676 3.204918 7.087583 3.796193 35 H 2.119682 4.264087 4.328120 9.794121 5.699112 36 H 3.490837 1.079674 2.207518 6.609677 2.938114 37 H 4.822420 2.754806 2.728488 4.585925 2.160049 38 H 6.860748 5.079424 4.649798 2.673079 3.404079 39 H 6.179342 5.874711 4.633344 2.675294 3.403526 40 H 3.775073 4.020376 2.684436 4.596280 2.149502 41 H 4.907965 7.152629 6.297683 9.772809 6.925313 42 H 7.651335 10.057703 9.634829 13.924528 10.622260 43 H 6.514099 8.762514 8.651959 13.599459 9.855856 44 H 3.363599 5.099486 4.955990 9.799464 6.064723 45 H 2.570052 3.919314 3.501421 8.039240 4.420373 46 H 2.772228 4.812521 4.206999 8.592372 5.106187 47 H 2.698706 4.503844 4.416068 9.461399 5.608333 48 H 3.440161 5.718015 5.414207 10.252381 6.540128 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787969 2.408520 1.386191 0.000000 26 C 8.012318 9.052139 9.014308 7.922923 6.718116 27 C 8.692139 9.598376 9.362280 8.158998 7.080245 28 C 10.075369 10.982264 10.724391 9.501490 8.446407 29 C 10.825143 11.831693 11.701229 10.534185 9.397793 30 C 10.295006 11.401536 11.433196 10.360111 9.134937 31 C 8.937164 10.067614 10.158343 9.135134 7.878162 32 H 7.880243 8.311924 8.044923 7.305209 6.819317 33 H 9.037144 9.991912 10.050001 9.160535 8.115491 34 H 5.110729 5.994682 5.835173 4.726562 3.549365 35 H 6.792851 8.061730 8.388438 7.536650 6.163744 36 H 2.942335 4.260803 5.270697 5.277381 4.277879 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256299 9.047659 8.679516 7.423652 6.446595 42 H 11.903497 12.899094 12.741054 11.554602 10.439820 43 H 11.018191 12.176877 12.292356 11.266020 10.008219 44 H 7.000140 8.154185 8.478693 7.726741 6.501430 45 H 5.336870 6.428470 6.730355 6.030511 4.854741 46 H 6.465613 7.451436 7.321029 6.159133 4.928320 47 H 6.815421 7.970568 8.111164 7.135687 5.820617 48 H 7.845768 8.947517 8.940204 7.825688 6.543626 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588980 5.528951 6.322422 7.096249 7.144150 33 H 3.023819 3.480651 3.855737 3.864075 3.446808 34 H 3.197693 3.607136 4.991972 5.875995 5.636103 35 H 2.754825 4.036851 4.995666 5.051041 4.095080 36 H 7.296106 8.320885 9.608742 10.028327 9.201683 37 H 8.305305 9.125398 10.493548 11.128372 10.474038 38 H 10.022489 10.613269 11.997757 12.816787 12.340952 39 H 8.154235 8.206739 9.497229 10.623157 10.590183 40 H 5.914909 6.162778 7.507615 8.508308 8.336446 41 H 2.145052 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742120 3.978632 4.912111 4.969496 4.043581 45 H 3.460850 4.470142 5.690295 6.118079 5.425899 46 H 3.332969 3.680916 4.777389 5.484323 5.256258 47 H 4.013244 4.746120 5.673325 5.998703 5.435535 48 H 2.670723 3.206775 3.962163 4.280345 3.887621 31 32 33 34 35 31 C 0.000000 32 H 6.439378 0.000000 33 H 2.994059 4.160185 0.000000 34 H 4.436748 4.953805 4.880520 0.000000 35 H 2.819288 7.125999 4.743066 3.509940 0.000000 36 H 7.838011 8.775826 8.548815 5.263596 5.209434 37 H 9.094850 8.332785 9.212031 5.639284 6.803573 38 H 10.992839 9.053409 10.825960 7.014361 8.929200 39 H 9.440663 7.361016 9.436512 5.011187 8.075680 40 H 7.137031 6.476350 7.538073 2.776211 5.624051 41 H 3.366583 5.174912 4.046735 3.163922 4.519906 42 H 3.386850 7.860354 4.626237 6.928848 6.059036 43 H 2.134960 7.939569 3.984804 6.557968 4.567209 44 H 2.809863 5.157835 2.720549 3.624605 2.575045 45 H 4.109251 4.588654 3.807001 2.528588 3.066310 46 H 4.263253 7.366523 6.151113 2.671092 3.060887 47 H 4.439917 8.572600 6.761853 3.919018 2.516861 48 H 3.085712 7.837848 5.633261 3.762634 2.474321 36 37 38 39 40 36 H 0.000000 37 H 2.338271 0.000000 38 H 4.727928 2.459891 0.000000 39 H 6.287892 4.955361 4.299529 0.000000 40 H 4.742977 4.295669 4.955472 2.474565 0.000000 41 H 8.228339 8.801312 10.084827 7.368849 5.484624 42 H 11.092428 12.211512 13.888532 11.603244 9.530784 43 H 9.706873 11.113055 13.084249 11.548867 9.251646 44 H 5.990024 6.998960 8.950051 8.253367 6.082940 45 H 4.825409 5.436165 7.239976 6.608364 4.563941 46 H 5.823885 6.904143 8.479691 6.379535 4.038243 47 H 5.396292 7.008754 8.906556 7.545439 5.146859 48 H 6.716036 8.127198 9.938994 8.087317 5.699843 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460328 5.965952 4.524025 0.000000 45 H 4.538971 7.172950 6.080327 1.773375 0.000000 46 H 3.519533 6.445638 6.091329 4.761693 4.401847 47 H 4.914025 6.919824 6.017089 4.919061 4.847799 48 H 3.562767 5.182931 4.587406 4.429210 4.751765 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729500 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5809149700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5384642012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000041 -0.000021 0.000022 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 8.22D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3673 3562. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2937 914. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 0.000000525 0.000000189 2 9 0.000000315 0.000000997 0.000000649 3 9 -0.000000241 0.000000864 -0.000000006 4 8 0.000000093 0.000000267 -0.000000630 5 7 0.000000474 -0.000000208 0.000000514 6 7 0.000000595 0.000000089 0.000000276 7 7 0.000000804 -0.000000189 0.000000666 8 7 -0.000000499 0.000000118 -0.000000207 9 7 -0.000000294 -0.000002168 -0.000001311 10 6 0.000000684 -0.000000828 0.000000720 11 6 0.000000205 0.000000055 0.000000786 12 6 0.000000160 0.000000329 0.000000319 13 6 -0.000000028 0.000000160 0.000000282 14 6 -0.000000301 0.000000638 -0.000000006 15 6 -0.000000289 0.000000658 0.000000015 16 6 0.000000136 -0.000000041 -0.000000101 17 6 -0.000000021 -0.000000145 -0.000000202 18 6 0.000000092 -0.000000365 -0.000000388 19 6 0.000000238 -0.000001782 -0.000000757 20 6 -0.000000122 -0.000000590 -0.000000278 21 6 0.000000039 -0.000000926 -0.000000476 22 6 0.000000045 -0.000001336 -0.000000606 23 6 -0.000000376 -0.000001250 -0.000000924 24 6 -0.000000303 -0.000001149 -0.000000930 25 6 -0.000000036 -0.000000836 -0.000000790 26 6 -0.000000062 0.000000638 0.000000054 27 6 -0.000000344 0.000000676 0.000000311 28 6 -0.000000174 0.000000942 0.000000346 29 6 -0.000000158 0.000001113 0.000000402 30 6 0.000000095 0.000001230 0.000000615 31 6 0.000000065 0.000000975 0.000000724 32 1 0.000000630 -0.000000745 0.000000347 33 1 0.000000544 0.000000331 0.000000827 34 1 -0.000000127 -0.000000152 0.000000126 35 1 0.000000068 0.000000706 0.000000384 36 1 0.000000022 -0.000000224 0.000000049 37 1 0.000000089 -0.000000872 -0.000000244 38 1 0.000000100 -0.000001523 -0.000000614 39 1 -0.000000359 -0.000001231 -0.000001005 40 1 -0.000000341 -0.000000597 -0.000000629 41 1 -0.000000214 0.000000332 -0.000000041 42 1 -0.000000096 0.000001384 0.000000493 43 1 0.000000068 0.000001477 0.000000869 44 1 0.000000147 0.000000315 0.000000639 45 1 0.000000414 -0.000000071 0.000000353 46 1 -0.000000524 0.000000551 -0.000000477 47 1 -0.000000575 0.000000852 -0.000000264 48 1 -0.000000515 0.000001005 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002168 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000397 RMS 0.000000099 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 24 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 117 118 119 120 121 122 DE= -8.46D-11 DEPred=-1.48D-10 R= 5.71D-01 Trust test= 5.71D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00032 0.00064 0.00169 0.00225 Eigenvalues --- 0.00404 0.00573 0.00683 0.00915 0.01102 Eigenvalues --- 0.01351 0.01394 0.01505 0.01645 0.01824 Eigenvalues --- 0.01942 0.01974 0.01998 0.02082 0.02111 Eigenvalues --- 0.02152 0.02155 0.02174 0.02185 0.02218 Eigenvalues --- 0.02278 0.02346 0.02396 0.02424 0.02449 Eigenvalues --- 0.02542 0.02806 0.03018 0.03794 0.04042 Eigenvalues --- 0.04245 0.04546 0.04727 0.04885 0.05267 Eigenvalues --- 0.05386 0.05609 0.05958 0.06246 0.06641 Eigenvalues --- 0.07155 0.07861 0.08740 0.09024 0.10905 Eigenvalues --- 0.11386 0.12396 0.13001 0.13524 0.14129 Eigenvalues --- 0.14573 0.14834 0.15026 0.15365 0.15543 Eigenvalues --- 0.15789 0.15882 0.15901 0.16020 0.16211 Eigenvalues --- 0.16987 0.17996 0.18359 0.18570 0.19667 Eigenvalues --- 0.20135 0.20477 0.21237 0.21697 0.21925 Eigenvalues --- 0.22320 0.22462 0.22979 0.23225 0.23862 Eigenvalues --- 0.24279 0.24532 0.24938 0.25670 0.26038 Eigenvalues --- 0.26971 0.27525 0.28027 0.28394 0.29335 Eigenvalues --- 0.30004 0.31067 0.31745 0.32952 0.33556 Eigenvalues --- 0.33886 0.34271 0.34481 0.34652 0.34844 Eigenvalues --- 0.35106 0.35390 0.35510 0.35570 0.35593 Eigenvalues --- 0.35673 0.35721 0.36101 0.36364 0.36438 Eigenvalues --- 0.36949 0.37827 0.38530 0.40165 0.40329 Eigenvalues --- 0.41124 0.42776 0.43385 0.43821 0.44809 Eigenvalues --- 0.45567 0.46196 0.46902 0.47274 0.48058 Eigenvalues --- 0.48325 0.49909 0.50063 0.50860 0.51114 Eigenvalues --- 0.52592 0.53688 0.54400 0.55990 0.58875 Eigenvalues --- 0.61070 0.62591 1.28227 Eigenvalue 1 is 1.37D-08 Eigenvector: D50 D48 D52 D35 D34 1 -0.26010 -0.24760 -0.24337 0.20198 0.19577 D14 D51 D38 D37 D33 1 0.19352 -0.19066 0.18944 0.18323 0.18106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 122 121 120 119 118 RFO step: Lambda=-6.08426256D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.68131 0.15884 0.02660 0.00705 0.12621 Iteration 1 RMS(Cart)= 0.00011813 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 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 -0.00001 -0.00001 3.24820 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 -0.00001 -0.00001 1.83771 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 -0.00001 -0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 -0.00001 -0.00001 2.49326 R13 2.46042 0.00000 0.00000 -0.00001 -0.00001 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00001 0.00001 2.04205 R18 2.93601 0.00000 0.00000 -0.00002 -0.00002 2.93599 R19 2.06136 0.00000 0.00000 0.00001 0.00001 2.06137 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 -0.00001 -0.00001 2.90150 R24 2.84635 0.00000 0.00000 -0.00001 -0.00001 2.84635 R25 2.06456 0.00000 0.00000 0.00001 0.00001 2.06457 R26 2.06323 0.00000 0.00000 -0.00001 0.00000 2.06322 R27 2.06469 0.00000 0.00000 0.00001 0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 -0.00001 -0.00001 2.78694 R32 2.71373 0.00000 0.00000 0.00001 0.00001 2.71375 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64418 0.00000 0.00000 -0.00001 -0.00001 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 -0.00001 -0.00001 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 -0.00001 -0.00001 2.61834 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00001 0.00001 1.56241 A2 1.86624 0.00000 0.00000 0.00001 0.00001 1.86625 A3 1.91282 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78667 0.00000 0.00000 -0.00001 -0.00001 1.78666 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 -0.00001 -0.00001 1.95872 A9 2.01091 0.00000 0.00000 0.00001 0.00001 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 -0.00001 -0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14410 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00001 0.00001 1.95482 A16 1.90520 0.00000 0.00000 -0.00002 -0.00002 1.90519 A17 1.85636 0.00000 0.00000 0.00001 0.00001 1.85637 A18 1.92897 0.00000 0.00000 -0.00001 -0.00001 1.92896 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89844 0.00000 0.00000 0.00001 0.00001 1.89846 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A23 1.86726 0.00000 0.00000 0.00001 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 -0.00001 1.91640 A25 1.90705 0.00000 0.00000 0.00001 0.00001 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A29 1.88483 0.00000 0.00000 -0.00001 -0.00002 1.88481 A30 1.91544 0.00000 0.00000 -0.00001 -0.00001 1.91544 A31 1.90344 0.00000 0.00000 0.00001 0.00001 1.90345 A32 1.88934 0.00000 0.00000 0.00001 0.00001 1.88935 A33 1.92059 0.00000 0.00000 -0.00001 -0.00001 1.92058 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92758 A35 1.92814 0.00000 0.00000 0.00001 0.00001 1.92815 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15626 A42 1.92611 0.00000 0.00000 -0.00001 -0.00001 1.92610 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00001 0.00001 2.24517 A45 1.99300 0.00000 0.00000 0.00001 0.00001 1.99302 A46 2.08165 0.00000 0.00000 -0.00002 -0.00002 2.08163 A47 2.20847 0.00000 0.00000 0.00001 0.00001 2.20848 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10673 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09898 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09325 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 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0.00000 0.00000 2.08115 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08239 0.00000 0.00000 0.00001 0.00001 2.08240 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00000 0.00003 0.00003 3.14027 A85 3.14358 0.00000 0.00000 -0.00002 -0.00002 3.14355 D1 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D2 3.12893 0.00000 0.00000 0.00006 0.00006 3.12900 D3 0.00835 0.00000 0.00000 -0.00001 -0.00001 0.00834 D4 -3.11072 0.00000 0.00000 0.00005 0.00005 -3.11067 D5 1.21920 0.00000 0.00000 -0.00005 -0.00005 1.21916 D6 -0.89757 0.00000 0.00000 -0.00004 -0.00004 -0.89761 D7 -2.99646 0.00000 0.00000 -0.00004 -0.00004 -2.99650 D8 0.00641 0.00000 0.00000 0.00001 0.00001 0.00642 D9 3.08282 0.00000 0.00000 0.00003 0.00003 3.08286 D10 -0.00808 0.00000 0.00000 -0.00003 -0.00003 -0.00811 D11 3.13788 0.00000 0.00000 -0.00001 -0.00001 3.13787 D12 -3.07707 0.00000 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0.00000 0.00000 0.00006 0.00006 -3.14053 D50 2.03895 0.00000 0.00000 0.00009 0.00009 2.03904 D51 -1.06716 0.00000 0.00000 0.00006 0.00006 -1.06709 D52 -2.13478 0.00000 0.00000 0.00009 0.00009 -2.13469 D53 1.04229 0.00000 0.00000 0.00006 0.00006 1.04236 D54 1.00280 0.00000 0.00000 0.00001 0.00001 1.00281 D55 3.10063 0.00000 0.00000 0.00000 0.00000 3.10063 D56 -1.08978 0.00000 0.00000 0.00001 0.00001 -1.08977 D57 -1.13576 0.00000 0.00000 0.00001 0.00001 -1.13575 D58 0.96207 0.00000 0.00000 0.00000 0.00000 0.96207 D59 3.05484 0.00000 0.00000 0.00001 0.00001 3.05485 D60 3.08045 0.00000 0.00000 0.00000 0.00000 3.08045 D61 -1.10490 0.00000 0.00000 -0.00001 -0.00001 -1.10492 D62 0.98787 0.00000 0.00000 0.00000 0.00000 0.98787 D63 2.36428 0.00000 -0.00001 -0.00012 -0.00012 2.36416 D64 -0.79067 0.00000 -0.00001 -0.00005 -0.00005 -0.79072 D65 -1.77128 0.00000 -0.00001 -0.00012 -0.00012 -1.77140 D66 1.35696 0.00000 0.00000 -0.00005 -0.00005 1.35691 D67 0.30440 0.00000 -0.00001 -0.00010 -0.00011 0.30429 D68 -2.85055 0.00000 0.00000 -0.00003 -0.00004 -2.85059 D69 -0.01444 0.00000 0.00000 0.00002 0.00002 -0.01443 D70 3.13940 0.00000 0.00000 0.00003 0.00003 3.13943 D71 3.10243 0.00000 0.00000 -0.00005 -0.00005 3.10238 D72 -0.02691 0.00000 0.00000 -0.00003 -0.00003 -0.02694 D73 2.83035 0.00000 0.00001 0.00003 0.00003 2.83038 D74 -0.31030 0.00000 0.00000 0.00000 0.00000 -0.31030 D75 -0.32406 0.00000 0.00000 0.00001 0.00002 -0.32404 D76 2.81848 0.00000 0.00000 -0.00001 -0.00001 2.81847 D77 3.12989 0.00000 0.00000 -0.00002 -0.00002 3.12987 D78 -0.03199 0.00000 0.00000 0.00000 0.00000 -0.03200 D79 -0.01264 0.00000 0.00000 0.00001 0.00001 -0.01263 D80 3.10866 0.00000 0.00000 0.00002 0.00003 3.10869 D81 -3.13349 0.00000 0.00000 0.00004 0.00004 -3.13345 D82 0.00278 0.00000 0.00000 0.00000 0.00001 0.00279 D83 0.00903 0.00000 0.00000 0.00001 0.00001 0.00904 D84 -3.13788 0.00000 0.00000 -0.00002 -0.00002 -3.13791 D85 0.00728 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13877 0.00000 0.00000 0.00001 0.00002 3.13879 D87 -3.11428 0.00000 0.00000 -0.00004 -0.00004 -3.11431 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00000 0.00002 0.00002 3.13986 D90 0.00181 0.00000 0.00000 0.00001 0.00001 0.00182 D91 0.00830 0.00000 0.00000 -0.00001 -0.00002 0.00829 D92 -3.12973 0.00000 0.00000 -0.00002 -0.00002 -3.12976 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00001 0.00001 0.00056 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00002 0.00002 3.13860 D97 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D98 -3.13637 0.00000 0.00000 0.00002 0.00002 -3.13635 D99 3.13910 0.00000 0.00000 -0.00003 -0.00003 3.13908 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00287 D101 -3.10716 0.00000 0.00000 -0.00003 -0.00002 -3.10718 D102 0.02516 0.00000 0.00000 -0.00002 -0.00002 0.02514 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00001 0.00001 3.13317 D105 -0.02554 0.00000 0.00000 0.00001 0.00001 -0.02553 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10528 D107 -3.13267 0.00000 0.00000 -0.00002 -0.00002 -3.13269 D108 -0.00185 0.00000 0.00000 -0.00003 -0.00003 -0.00188 D109 3.14048 0.00000 0.00000 0.00002 0.00002 3.14050 D110 0.00073 0.00000 0.00000 0.00002 0.00002 0.00075 D111 0.00824 0.00000 0.00000 0.00001 0.00001 0.00826 D112 -3.13151 0.00000 0.00000 0.00002 0.00002 -3.13149 D113 -3.14111 0.00000 0.00000 -0.00002 -0.00002 -3.14112 D114 -0.00087 0.00000 0.00000 -0.00001 -0.00001 -0.00088 D115 -0.00136 0.00000 0.00000 -0.00002 -0.00002 -0.00138 D116 3.13887 0.00000 0.00000 -0.00001 -0.00001 3.13886 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 -0.00001 -0.00001 -3.13984 D120 0.00109 0.00000 0.00000 -0.00001 -0.00001 0.00107 D121 3.13226 0.00000 0.00000 0.00002 0.00002 3.13228 D122 0.00124 0.00000 0.00000 0.00003 0.00003 0.00127 D123 -0.00867 0.00000 0.00000 0.00002 0.00002 -0.00866 D124 -3.13969 0.00000 0.00000 0.00003 0.00003 -3.13967 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 0.000118 0.000004 NO Predicted change in Energy=-4.043317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989224 7.926038 6.668473 2 9 0 -2.028023 10.802654 2.837269 3 9 0 2.390947 9.503214 -0.018527 4 8 0 1.075338 8.397855 4.446936 5 7 0 1.120097 11.156064 5.091889 6 7 0 2.129625 10.893329 5.951840 7 7 0 2.734139 12.507249 4.486074 8 7 0 -0.506283 7.357943 6.483811 9 7 0 3.780770 4.283716 11.991732 10 6 0 3.068933 11.728101 5.548602 11 6 0 1.502098 12.113166 4.226222 12 6 0 -0.106775 10.393211 5.136801 13 6 0 -0.065830 9.168243 4.182003 14 6 0 -1.361335 8.310742 4.364310 15 6 0 -1.360376 7.093181 3.428889 16 6 0 -1.492491 7.854230 5.793681 17 6 0 -2.205974 7.240364 8.036282 18 6 0 -0.887169 7.011887 7.763686 19 6 0 2.993706 4.748694 11.278588 20 6 0 0.112532 6.436736 8.682809 21 6 0 -0.104848 6.412700 10.065320 22 6 0 0.834224 5.857679 10.919663 23 6 0 2.016734 5.323002 10.396577 24 6 0 2.249598 5.351223 9.017739 25 6 0 1.301574 5.905072 8.171557 26 6 0 0.050730 9.656778 2.740794 27 6 0 1.176438 9.341373 1.982370 28 6 0 1.295250 9.821931 0.688251 29 6 0 0.327014 10.619237 0.100289 30 6 0 -0.801627 10.940768 0.845891 31 6 0 -0.918356 10.458472 2.137994 32 1 0 4.028580 11.781564 6.042344 33 1 0 0.858314 12.485046 3.442031 34 1 0 0.938949 7.978546 5.313706 35 1 0 -2.220412 8.942515 4.126694 36 1 0 -2.753885 7.027589 8.941941 37 1 0 -1.005960 6.847038 10.484600 38 1 0 0.661458 5.844296 11.989685 39 1 0 3.167919 4.938714 8.615737 40 1 0 1.476294 5.924328 7.102322 41 1 0 1.956623 8.728584 2.413324 42 1 0 0.456170 10.978358 -0.913422 43 1 0 -1.590909 11.560793 0.437806 44 1 0 -0.943713 11.046118 4.885499 45 1 0 -0.221582 10.056452 6.167682 46 1 0 -0.473852 6.482377 3.610679 47 1 0 -2.250471 6.482223 3.596856 48 1 0 -1.354322 7.413614 2.384658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886405 0.000000 3 F 8.726379 5.419540 0.000000 4 O 4.656018 4.243223 4.784664 0.000000 5 N 5.459414 3.888299 5.519359 2.832963 0.000000 6 N 5.959949 5.195653 6.135633 3.098975 1.351922 7 N 7.649003 5.319999 5.425259 4.431734 2.190398 8 N 2.553786 5.242041 7.434819 2.780612 4.359849 9 N 9.350744 12.650804 13.168945 9.009409 10.095355 10 C 7.239548 5.846942 6.033466 4.034677 2.081771 11 C 6.608222 4.013525 5.061600 3.746248 1.345863 12 C 4.091635 3.024349 5.797251 2.419659 1.445398 13 C 4.033837 2.886141 4.877746 1.402124 2.487116 14 C 2.847312 2.997658 5.891593 2.439629 3.844832 15 C 3.720443 3.815228 5.636077 2.944707 5.042354 16 C 1.735116 4.209557 7.182061 2.950084 4.268517 17 C 1.718875 6.304864 9.546315 4.999020 5.921563 18 C 2.540433 6.319893 8.804294 4.095506 5.323704 19 C 8.194152 11.537940 12.271658 7.979222 9.101651 20 C 3.987036 7.603523 9.503037 4.766089 6.015144 21 C 4.706207 8.672659 10.838092 6.074530 6.981047 22 C 6.080253 9.897996 11.634316 6.957501 7.881469 23 C 6.762704 10.174959 11.228918 6.763074 7.935256 24 C 6.292374 9.285169 9.945507 5.617214 7.098186 25 C 4.975390 7.970392 9.011706 4.487533 6.090173 26 C 5.259606 2.375617 3.621332 2.354917 2.986478 27 C 6.427711 3.624192 2.346234 2.640934 3.600747 28 C 7.596985 4.077284 1.342263 4.025428 4.604629 29 C 7.835291 3.615370 2.349350 4.938407 5.082640 30 C 6.912065 2.342799 3.606427 4.791339 4.665605 31 C 5.588109 1.356027 4.063815 3.681327 3.656148 32 H 8.031606 6.921937 6.678838 4.766177 3.123121 33 H 6.782184 3.395161 4.818273 4.214506 2.134655 34 H 4.155562 4.786570 5.732854 0.972477 3.190398 35 H 2.843403 2.271508 6.225903 3.355768 4.121941 36 H 2.455860 7.214223 10.624876 6.061818 6.846528 37 H 4.434005 8.670247 11.353851 6.571926 7.222822 38 H 6.780592 10.751062 12.671858 7.974022 8.718075 39 H 7.115219 9.735209 9.797391 5.807190 7.434146 40 H 4.912832 7.366749 8.021939 3.651051 5.616029 41 H 6.573566 4.512084 2.588936 2.240898 3.710410 42 H 8.869754 4.502197 2.592345 5.981289 6.044513 43 H 7.347649 2.554069 4.505225 5.760745 5.401282 44 H 4.134974 2.330289 6.127804 3.358898 2.077016 45 H 3.528356 3.861566 6.737994 2.719175 2.041221 46 H 4.214422 4.656007 5.523012 2.601610 5.155386 47 H 3.473498 4.392332 6.613633 3.931067 5.953204 48 H 4.613735 3.484871 4.916174 3.335412 5.240017 6 7 8 9 10 6 N 0.000000 7 N 2.262442 0.000000 8 N 4.441842 6.403643 0.000000 9 N 9.104590 11.182882 7.626723 0.000000 10 C 1.319751 1.359457 5.723204 9.871146 0.000000 11 C 2.204439 1.319374 5.634043 11.260363 2.086129 12 C 2.432261 3.600471 3.344681 9.971410 3.469384 13 C 3.305793 4.368208 2.961335 9.982325 4.271674 14 C 4.623506 5.865015 2.476131 10.041701 5.719104 15 C 5.743389 6.869849 3.183099 10.375295 6.752365 16 C 4.730842 6.420656 1.301993 8.886602 5.989451 17 C 6.040404 8.046662 2.304982 7.760700 7.358871 18 C 5.239220 7.352252 1.379460 6.863595 6.542172 19 C 8.177862 10.315077 6.484443 1.159418 9.030533 20 C 5.602507 7.831765 2.463158 5.388918 6.823643 21 C 6.479940 8.736782 3.725834 4.831321 7.663362 22 C 7.191321 9.445503 4.870784 3.508394 8.264628 23 C 7.127200 9.330709 5.080978 2.595469 8.101561 24 C 6.334751 8.484072 4.247658 3.511224 7.305532 25 C 5.522275 7.695698 2.868392 4.834144 6.626546 26 C 4.020159 4.286241 4.427763 11.329734 4.613427 27 C 4.367359 4.326400 5.198895 11.513026 4.689991 28 C 5.435940 4.868757 6.550211 12.830367 5.513841 29 C 6.129044 5.347330 7.216631 13.909482 6.199339 30 C 5.887717 5.310973 6.686554 13.767516 6.141385 31 C 4.901500 4.801216 5.354363 12.542151 5.398395 32 H 2.098376 2.150389 6.350457 9.574673 1.080538 33 H 3.232481 2.146914 6.115695 12.202457 3.146020 34 H 3.212614 4.941339 1.960355 8.143940 4.318700 35 H 5.104866 6.114250 3.317394 10.935146 6.144792 36 H 6.908931 8.944262 3.347125 7.715684 8.216737 37 H 6.837417 9.055862 4.064113 5.635144 8.049447 38 H 8.006487 10.246713 5.828327 3.487911 9.050008 39 H 6.605440 8.632787 4.888511 3.493129 7.450697 40 H 5.142123 7.194566 2.523574 5.648766 6.215652 41 H 4.151764 4.379399 4.951104 10.715889 4.479319 42 H 7.066789 6.056501 8.291730 14.913558 7.010449 43 H 6.685242 5.999191 7.442751 14.673242 6.918262 44 H 3.256660 3.977567 4.043337 10.888038 4.123849 45 H 2.505021 4.191718 2.731838 9.124849 3.742347 46 H 5.631663 6.881613 3.003757 9.652874 6.620006 47 H 6.647484 7.870069 3.484765 10.568030 7.721696 48 H 6.080386 6.861237 4.186326 11.334078 6.941939 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.336604 1.553661 0.000000 14 C 4.762010 2.550949 1.564250 0.000000 15 C 5.833502 3.921566 2.559084 1.535405 0.000000 16 C 5.437189 2.966163 2.521805 1.506223 2.487748 17 C 7.211835 4.770123 4.811695 3.916951 4.686659 18 C 6.651714 4.352344 4.260625 3.669826 4.361307 19 C 10.305155 8.899163 8.902511 8.914136 9.277522 20 C 7.349416 5.317515 5.267846 4.932912 5.495821 21 C 8.317010 6.335201 6.496766 6.138635 6.788344 22 C 9.185822 7.409320 7.560820 7.335574 7.902811 23 C 9.189367 7.607993 7.598940 7.531679 7.942737 24 C 8.321133 6.784970 6.581428 6.591813 6.877614 25 C 7.358417 5.597909 5.332412 5.231966 5.566909 26 C 3.216645 2.511571 1.526216 2.538020 3.006116 27 C 3.581028 3.564187 2.532111 3.629893 3.685405 28 C 4.220163 4.699109 3.806067 4.780642 4.691431 29 C 4.542682 5.060208 4.349723 5.134349 5.134193 30 C 4.255385 4.381158 3.848751 4.428270 4.667763 31 C 3.599625 3.107372 2.563096 3.124973 3.631388 32 H 3.129116 4.455187 5.201395 6.626732 7.606045 33 H 1.080606 2.859967 3.521758 4.816871 5.830520 34 H 4.312174 2.637317 1.925023 2.510581 3.102144 35 H 4.890809 2.755412 2.167080 1.092525 2.155604 36 H 8.137229 5.728324 5.870694 4.953825 5.686818 37 H 8.555101 6.479416 6.781930 6.302910 7.068893 38 H 10.013829 8.261043 8.516894 8.265676 8.884523 39 H 8.574121 7.251079 6.928495 7.068193 7.214608 40 H 6.824539 5.132280 4.629190 4.609102 4.786128 41 H 3.866340 3.800779 2.722469 3.871664 3.835153 42 H 5.366348 6.104466 5.432528 6.186595 6.103288 43 H 4.921779 5.064233 4.697784 5.102251 5.381384 44 H 2.748678 1.090828 2.189064 2.815728 4.233324 45 H 3.312161 1.090552 2.180848 2.756572 4.192709 46 H 5.999088 4.214073 2.776107 2.167603 1.091811 47 H 6.795983 4.718335 3.511375 2.173254 1.092589 48 H 5.799679 4.243661 2.823009 2.173456 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432109 0.000000 18 C 2.226405 1.365928 0.000000 19 C 7.736571 6.614956 5.704188 0.000000 20 C 3.596172 2.537575 1.474784 4.229505 0.000000 21 C 4.717040 3.035911 2.503711 3.720480 1.399703 22 C 5.972898 4.412313 3.775656 2.453984 2.420673 23 C 6.317312 5.203704 4.268149 1.436053 2.793454 24 C 5.537403 4.938040 3.764274 2.455234 2.420241 25 C 4.154553 3.755556 2.486361 3.722118 1.399238 26 C 3.866631 6.242914 5.753656 10.278343 6.758701 27 C 4.884758 7.246020 6.565713 10.526862 7.380020 28 C 6.140746 8.539123 7.919664 11.864979 8.761925 29 C 6.585633 8.989594 8.556569 12.904607 9.549815 30 C 5.872362 8.207735 7.956087 12.711708 9.085113 31 C 4.525014 6.841344 6.597601 11.465437 7.750593 32 H 6.779971 7.966678 7.062395 8.828958 7.132649 33 H 5.700964 7.616015 7.188803 11.217071 8.037661 34 H 2.481478 4.224676 3.204925 7.087580 3.796183 35 H 2.119688 4.264083 4.328114 9.794118 5.699100 36 H 3.490844 1.079674 2.207523 6.609696 2.938129 37 H 4.822434 2.754814 2.728490 4.585934 2.160051 38 H 6.860744 5.079426 4.649793 2.673085 3.404076 39 H 6.179293 5.874699 4.633332 2.675301 3.403521 40 H 3.775017 4.020366 2.684426 4.596287 2.149500 41 H 4.907922 7.152599 6.297664 9.772819 6.925293 42 H 7.651320 10.057675 9.634816 13.924544 10.622245 43 H 6.514115 8.762492 8.651955 13.599484 9.855849 44 H 3.363644 5.099461 4.956025 9.799613 6.064785 45 H 2.569993 3.919162 3.501373 8.039387 4.420389 46 H 2.772202 4.812563 4.206980 8.592232 5.106118 47 H 2.698699 4.503917 4.416063 9.461264 5.608277 48 H 3.440155 5.718058 5.414200 10.252275 6.540081 21 22 23 24 25 21 C 0.000000 22 C 1.385570 0.000000 23 C 2.407962 1.399224 0.000000 24 C 2.787037 2.424272 1.398648 0.000000 25 C 2.412892 2.787965 2.408521 1.386190 0.000000 26 C 8.012299 9.052123 9.014311 7.922933 6.718117 27 C 8.692117 9.598356 9.362280 8.159006 7.080244 28 C 10.075344 10.982241 10.724388 9.501493 8.446401 29 C 10.825123 11.831675 11.701231 10.534192 9.397791 30 C 10.294988 11.401521 11.433200 10.360120 9.134937 31 C 8.937145 10.067598 10.158346 9.135142 7.878161 32 H 7.879991 8.311713 8.044868 7.305275 6.819330 33 H 9.037091 9.991874 10.050001 9.160547 8.115476 34 H 5.110697 5.994648 5.835162 4.726573 3.549381 35 H 6.792853 8.061727 8.388427 7.536623 6.163713 36 H 2.942357 4.260821 5.270710 5.277384 4.277883 37 H 1.084642 2.134101 3.386312 3.871408 3.400320 38 H 2.147903 1.083963 2.155577 3.405550 3.871892 39 H 3.871037 3.405687 2.155063 1.084012 2.148112 40 H 3.393800 3.871536 3.392018 2.143659 1.083588 41 H 8.256272 9.047634 8.679513 7.423658 6.446593 42 H 11.903477 12.899077 12.741056 11.554610 10.439818 43 H 11.018179 12.176868 12.292366 11.266034 10.008224 44 H 7.000200 8.154268 8.478814 7.726867 6.501526 45 H 5.336866 6.428510 6.730465 6.030650 4.854840 46 H 6.465556 7.451346 7.320901 6.158977 4.928187 47 H 6.815391 7.970502 8.111044 7.135528 5.820483 48 H 7.845737 8.947456 8.940108 7.825565 6.543522 26 27 28 29 30 26 C 0.000000 27 C 1.393522 0.000000 28 C 2.406041 1.385567 0.000000 29 C 2.823990 2.428310 1.385235 0.000000 30 C 2.442498 2.786107 2.381920 1.390373 0.000000 31 C 1.394707 2.379137 2.721579 2.393540 1.384112 32 H 5.589117 5.529252 6.322781 7.096520 7.144295 33 H 3.023743 3.480588 3.855697 3.864034 3.446758 34 H 3.197698 3.607145 4.991978 5.876004 5.636110 35 H 2.754810 4.036806 4.995612 5.051011 4.095074 36 H 7.296076 8.320856 9.608706 10.028294 9.201647 37 H 8.305286 9.125375 10.493522 11.128351 10.474019 38 H 10.022475 10.613251 11.997737 12.816772 12.340940 39 H 8.154260 8.206763 9.497248 10.623179 10.590206 40 H 5.914926 6.162792 7.507622 8.508318 8.336458 41 H 2.145042 1.081628 2.146787 3.402987 3.867628 42 H 3.906949 3.403546 2.146331 1.083172 2.163019 43 H 3.409400 3.869072 3.378799 2.163071 1.083481 44 H 2.742069 3.978611 4.912074 4.969427 4.043478 45 H 3.460846 4.470194 5.690337 6.118083 5.425857 46 H 3.332973 3.680856 4.777334 5.484326 5.256304 47 H 4.013250 4.746052 5.673250 5.998691 5.435585 48 H 2.670729 3.206686 3.962072 4.280333 3.887684 31 32 33 34 35 31 C 0.000000 32 H 6.439463 0.000000 33 H 2.994005 4.160180 0.000000 34 H 4.436751 4.953754 4.880391 0.000000 35 H 2.819291 7.125995 4.743083 3.509957 0.000000 36 H 7.837973 8.775521 8.548732 5.263595 5.209428 37 H 9.094831 8.332453 9.211972 5.639249 6.803593 38 H 10.992827 9.053151 10.825927 7.014323 8.929208 39 H 9.440684 7.361229 9.436558 5.011217 8.075644 40 H 7.137042 6.476491 7.538080 2.776274 5.624006 41 H 3.366574 5.175276 4.046669 3.163927 4.519847 42 H 3.386849 7.860657 4.626208 6.928858 6.059004 43 H 2.134966 7.939663 3.984759 6.557979 4.567226 44 H 2.809760 5.157797 2.720554 3.624607 2.575051 45 H 4.109196 4.588638 3.807022 2.528597 3.066236 46 H 4.263299 7.366564 6.151028 2.671110 3.060885 47 H 4.439974 8.572625 6.761834 3.919050 2.516876 48 H 3.085785 7.837939 5.633224 3.762654 2.474336 36 37 38 39 40 36 H 0.000000 37 H 2.338298 0.000000 38 H 4.727948 2.459889 0.000000 39 H 6.287890 4.955361 4.299529 0.000000 40 H 4.742974 4.295671 4.955471 2.474561 0.000000 41 H 8.228311 8.801284 10.084804 7.368873 5.484639 42 H 11.092395 12.211492 13.888518 11.603265 9.530794 43 H 9.706841 11.113043 13.084243 11.548893 9.251662 44 H 5.989993 6.999006 8.950139 8.253519 6.083048 45 H 4.825254 5.436117 7.240010 6.608550 4.564076 46 H 5.823930 6.904122 8.479612 6.379342 4.038076 47 H 5.396367 7.008774 8.906507 7.545233 5.146680 48 H 6.716081 8.127202 9.938948 8.087159 5.699712 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950663 2.521028 0.000000 44 H 4.460331 5.965882 4.523906 0.000000 45 H 4.539054 7.172956 6.080262 1.773388 0.000000 46 H 3.519419 6.445641 6.091408 4.761687 4.401808 47 H 4.913911 6.919809 6.017183 4.919080 4.847746 48 H 3.562629 5.182916 4.587516 4.429208 4.751732 46 47 48 46 H 0.000000 47 H 1.776672 0.000000 48 H 1.773572 1.772003 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327626 0.0729493 0.0654679 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5837530944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5413023657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000169 0.000033 -0.000029 Rot= 1.000000 -0.000001 -0.000003 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3090 744. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 2936 914. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000004167 0.000002110 -0.000001967 2 9 0.000000185 0.000000307 0.000000456 3 9 0.000001046 0.000000314 0.000000800 4 8 0.000001779 0.000003004 -0.000004846 5 7 -0.000000868 -0.000001516 -0.000002573 6 7 -0.000000246 0.000000533 -0.000001153 7 7 0.000005713 -0.000002756 -0.000001536 8 7 -0.000000570 -0.000000659 0.000001629 9 7 0.000002194 -0.000004680 0.000002537 10 6 0.000005105 0.000003655 0.000004167 11 6 -0.000006185 0.000001033 0.000002767 12 6 -0.000004904 0.000006180 -0.000000849 13 6 0.000002887 -0.000004253 0.000001995 14 6 -0.000003291 0.000002947 -0.000002207 15 6 -0.000002666 -0.000001642 -0.000001507 16 6 -0.000003567 0.000005396 0.000000927 17 6 0.000002159 -0.000002616 -0.000003750 18 6 0.000003078 -0.000000892 0.000000335 19 6 -0.000005027 0.000003472 -0.000008556 20 6 -0.000003274 -0.000000963 0.000001982 21 6 -0.000000461 -0.000000227 0.000000126 22 6 0.000000920 -0.000004650 0.000002778 23 6 0.000001167 -0.000002228 0.000001252 24 6 0.000002596 -0.000002496 -0.000000106 25 6 0.000002041 -0.000003423 -0.000003018 26 6 -0.000003100 -0.000000254 0.000000844 27 6 -0.000000943 0.000000758 0.000000810 28 6 0.000001917 0.000002262 -0.000003485 29 6 -0.000002505 0.000001343 0.000001164 30 6 -0.000000423 0.000001889 -0.000000776 31 6 -0.000001020 0.000003228 -0.000000336 32 1 0.000001753 -0.000001492 0.000000473 33 1 0.000001482 -0.000000466 0.000003152 34 1 -0.000001682 -0.000002175 0.000001990 35 1 0.000000790 -0.000001580 0.000001161 36 1 0.000000805 0.000000706 0.000000686 37 1 0.000000666 -0.000000268 -0.000000660 38 1 0.000000301 -0.000000698 -0.000001356 39 1 -0.000000847 -0.000000308 -0.000000406 40 1 -0.000000356 0.000000140 0.000000694 41 1 0.000002243 -0.000001555 0.000000517 42 1 0.000000254 0.000001094 0.000001046 43 1 0.000000815 0.000000013 0.000001972 44 1 0.000001843 -0.000003107 0.000004183 45 1 0.000001070 0.000001414 -0.000000069 46 1 0.000000930 -0.000000880 -0.000000575 47 1 0.000001302 0.000002726 -0.000000824 48 1 -0.000000938 0.000001261 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008556 RMS 0.000002402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006122 RMS 0.000001544 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 25 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 117 118 119 120 121 122 123 DE= 1.85D-09 DEPred=-4.04D-11 R=-4.57D+01 Trust test=-4.57D+01 RLast= 4.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00054 0.00168 0.00311 0.00327 Eigenvalues --- 0.00600 0.00647 0.00810 0.00930 0.01075 Eigenvalues --- 0.01150 0.01418 0.01599 0.01727 0.01812 Eigenvalues --- 0.01918 0.01961 0.01989 0.02056 0.02127 Eigenvalues --- 0.02144 0.02167 0.02175 0.02195 0.02229 Eigenvalues --- 0.02263 0.02329 0.02381 0.02406 0.02435 Eigenvalues --- 0.02515 0.02808 0.03017 0.03591 0.03847 Eigenvalues --- 0.04076 0.04557 0.04800 0.05039 0.05280 Eigenvalues --- 0.05346 0.05627 0.05881 0.06401 0.06724 Eigenvalues --- 0.07547 0.07999 0.08413 0.08740 0.10443 Eigenvalues --- 0.11894 0.12702 0.12992 0.13203 0.14002 Eigenvalues --- 0.14746 0.14860 0.15063 0.15401 0.15507 Eigenvalues --- 0.15789 0.15922 0.15997 0.16080 0.16718 Eigenvalues --- 0.17416 0.18356 0.18487 0.19021 0.19573 Eigenvalues --- 0.20266 0.20665 0.21181 0.21663 0.22104 Eigenvalues --- 0.22458 0.22667 0.23030 0.23348 0.23729 Eigenvalues --- 0.24027 0.24774 0.25003 0.25812 0.26473 Eigenvalues --- 0.27212 0.27605 0.28409 0.29510 0.30033 Eigenvalues --- 0.30789 0.31435 0.32804 0.33461 0.33795 Eigenvalues --- 0.34067 0.34343 0.34561 0.34784 0.35052 Eigenvalues --- 0.35344 0.35508 0.35551 0.35565 0.35642 Eigenvalues --- 0.35719 0.35808 0.36189 0.36354 0.36582 Eigenvalues --- 0.37226 0.37645 0.38017 0.39308 0.40331 Eigenvalues --- 0.40953 0.42644 0.43575 0.43689 0.44800 Eigenvalues --- 0.45382 0.46082 0.46512 0.47874 0.47992 Eigenvalues --- 0.48235 0.48873 0.50373 0.50786 0.51259 Eigenvalues --- 0.51463 0.52760 0.53956 0.54767 0.58478 Eigenvalues --- 0.61645 0.65117 1.28573 Eigenvalue 1 is 1.45D-07 Eigenvector: D65 D63 D67 D66 D64 1 0.37645 0.37266 0.34529 0.30510 0.30131 D68 D49 D51 D53 D48 1 0.27394 0.14114 0.13472 0.12550 0.11702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 123 122 121 120 119 RFO step: Lambda=-1.13160552D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00988 0.54159 0.37969 0.04180 0.02704 Iteration 1 RMS(Cart)= 0.00010310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24820 0.00000 0.00001 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83771 0.00000 0.00001 0.00000 0.00001 1.83772 R7 2.55476 0.00000 0.00000 0.00000 0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 -0.00001 2.54331 R9 2.73141 0.00000 0.00001 0.00000 0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00001 0.00001 0.00000 0.00000 2.49326 R13 2.46041 0.00000 0.00001 0.00000 0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04205 0.00000 -0.00001 0.00000 -0.00001 2.04204 R18 2.93599 0.00001 0.00002 0.00000 0.00002 2.93602 R19 2.06137 0.00000 -0.00001 0.00000 -0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00001 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00001 -0.00001 0.00000 2.90150 R24 2.84635 0.00000 0.00001 0.00000 0.00001 2.84635 R25 2.06457 0.00000 -0.00001 0.00000 -0.00001 2.06456 R26 2.06322 0.00000 0.00001 0.00000 0.00001 2.06323 R27 2.06469 0.00000 -0.00001 0.00000 -0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00001 0.00000 0.00001 2.78695 R32 2.71375 -0.00001 -0.00001 0.00000 -0.00001 2.71373 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00001 0.00000 0.00001 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00001 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04849 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61834 0.00000 0.00001 0.00000 0.00000 2.61835 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 -0.00001 0.00000 -0.00001 1.56240 A2 1.86625 0.00000 -0.00001 0.00000 -0.00001 1.86624 A3 1.91282 0.00000 -0.00001 0.00000 -0.00001 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78666 0.00000 0.00001 0.00000 0.00001 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95872 0.00000 0.00001 0.00000 0.00001 1.95873 A9 2.01091 0.00000 -0.00001 0.00000 -0.00001 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00001 0.00000 0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14410 0.00000 0.00000 0.00000 -0.00001 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20989 A15 1.95482 0.00000 0.00000 -0.00001 -0.00001 1.95481 A16 1.90519 0.00000 0.00002 0.00000 0.00002 1.90520 A17 1.85637 0.00000 -0.00001 0.00000 -0.00001 1.85636 A18 1.92896 0.00000 0.00001 0.00000 0.00001 1.92897 A19 1.91796 0.00000 0.00000 0.00001 0.00001 1.91797 A20 1.89846 0.00000 -0.00001 0.00000 -0.00002 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91616 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A23 1.86726 0.00000 -0.00001 0.00000 -0.00001 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00001 1.91641 A25 1.90705 0.00000 -0.00001 0.00000 -0.00001 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A27 1.94248 0.00000 0.00000 -0.00001 -0.00001 1.94247 A28 1.92715 0.00000 0.00000 -0.00001 0.00000 1.92715 A29 1.88481 0.00000 0.00001 0.00000 0.00001 1.88483 A30 1.91544 0.00000 0.00001 0.00001 0.00001 1.91545 A31 1.90345 0.00000 -0.00001 0.00000 -0.00001 1.90344 A32 1.88935 0.00000 -0.00001 0.00000 -0.00001 1.88934 A33 1.92058 0.00000 0.00001 0.00001 0.00002 1.92060 A34 1.92758 0.00000 -0.00001 0.00000 0.00000 1.92757 A35 1.92815 0.00000 -0.00001 -0.00001 -0.00002 1.92813 A36 1.89976 0.00000 0.00000 0.00000 0.00001 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 -0.00001 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15626 0.00000 -0.00001 0.00000 0.00000 2.15625 A42 1.92610 0.00000 0.00001 0.00000 0.00001 1.92611 A43 2.11165 0.00000 0.00000 0.00000 -0.00001 2.11165 A44 2.24517 0.00000 -0.00001 0.00000 -0.00001 2.24516 A45 1.99302 0.00000 -0.00001 0.00000 -0.00001 1.99300 A46 2.08163 0.00001 0.00002 0.00000 0.00003 2.08165 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00001 2.09037 A50 2.07869 0.00000 0.00000 0.00000 -0.00001 2.07869 A51 2.10673 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10086 A56 2.09325 0.00000 0.00000 0.00000 0.00001 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09617 0.00000 0.00001 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10592 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09807 0.00000 -0.00001 -0.00001 -0.00001 2.09806 A67 2.14012 0.00000 0.00001 0.00001 0.00001 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10224 0.00000 -0.00001 0.00000 -0.00001 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07572 0.00000 0.00001 0.00000 0.00001 2.07574 A74 2.13664 0.00000 -0.00001 0.00000 -0.00001 2.13663 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08115 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08240 0.00000 -0.00001 0.00000 -0.00001 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14027 0.00000 -0.00003 -0.00001 -0.00004 3.14023 A85 3.14355 0.00000 0.00002 0.00000 0.00002 3.14357 D1 -0.00050 0.00000 0.00000 -0.00001 -0.00001 -0.00051 D2 3.12900 0.00000 -0.00006 0.00001 -0.00005 3.12894 D3 0.00834 0.00000 0.00001 0.00001 0.00002 0.00836 D4 -3.11067 0.00000 -0.00005 0.00000 -0.00005 -3.11072 D5 1.21916 0.00000 0.00005 0.00001 0.00006 1.21922 D6 -0.89761 0.00000 0.00005 0.00001 0.00005 -0.89756 D7 -2.99650 0.00000 0.00004 0.00001 0.00005 -2.99645 D8 0.00642 0.00000 -0.00001 0.00000 -0.00001 0.00641 D9 3.08286 0.00000 -0.00003 0.00001 -0.00002 3.08283 D10 -0.00811 0.00000 0.00003 0.00000 0.00003 -0.00808 D11 3.13787 0.00000 0.00001 0.00000 0.00001 3.13787 D12 -3.07712 0.00000 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D86 3.13879 0.00000 -0.00001 -0.00001 -0.00002 3.13877 D87 -3.11431 0.00000 0.00003 -0.00001 0.00002 -3.11429 D88 0.01722 0.00000 0.00000 -0.00001 -0.00001 0.01721 D89 3.13986 0.00000 -0.00002 0.00002 0.00000 3.13986 D90 0.00182 0.00000 -0.00001 0.00001 -0.00001 0.00181 D91 0.00829 0.00000 0.00001 0.00001 0.00003 0.00831 D92 -3.12976 0.00000 0.00002 0.00000 0.00002 -3.12973 D93 3.13979 0.00000 0.00000 -0.00001 -0.00001 3.13978 D94 0.00056 0.00000 -0.00001 0.00000 -0.00001 0.00055 D95 -0.00536 0.00000 -0.00001 0.00000 0.00000 -0.00536 D96 3.13860 0.00000 -0.00002 0.00001 -0.00001 3.13859 D97 -0.00014 0.00000 0.00002 -0.00001 0.00001 -0.00013 D98 -3.13635 0.00000 -0.00002 0.00001 -0.00001 -3.13635 D99 3.13908 0.00000 0.00003 -0.00001 0.00002 3.13909 D100 0.00287 0.00000 0.00000 0.00001 0.00000 0.00287 D101 -3.10718 0.00000 0.00003 -0.00001 0.00003 -3.10716 D102 0.02514 0.00000 0.00003 0.00000 0.00002 0.02516 D103 0.00085 0.00000 0.00000 0.00001 0.00000 0.00086 D104 3.13317 0.00000 -0.00001 0.00001 0.00000 3.13317 D105 -0.02553 0.00000 -0.00002 0.00001 0.00000 -0.02553 D106 3.10528 0.00000 -0.00001 0.00000 0.00000 3.10528 D107 -3.13269 0.00000 0.00002 0.00000 0.00002 -3.13267 D108 -0.00188 0.00000 0.00003 -0.00001 0.00002 -0.00186 D109 3.14050 0.00000 -0.00002 0.00000 -0.00002 3.14048 D110 0.00075 0.00000 -0.00002 0.00000 -0.00002 0.00073 D111 0.00826 0.00000 -0.00001 -0.00001 -0.00002 0.00824 D112 -3.13149 0.00000 -0.00002 -0.00001 -0.00002 -3.13151 D113 -3.14112 0.00000 0.00002 0.00000 0.00002 -3.14111 D114 -0.00088 0.00000 0.00001 0.00000 0.00001 -0.00087 D115 -0.00138 0.00000 0.00002 0.00000 0.00002 -0.00136 D116 3.13886 0.00000 0.00001 0.00000 0.00001 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13984 0.00000 0.00001 0.00000 0.00001 -3.13983 D120 0.00107 0.00000 0.00001 0.00000 0.00001 0.00108 D121 3.13228 0.00000 -0.00002 0.00000 -0.00002 3.13226 D122 0.00127 0.00000 -0.00003 0.00001 -0.00002 0.00124 D123 -0.00866 0.00000 -0.00002 0.00000 -0.00002 -0.00867 D124 -3.13967 0.00000 -0.00003 0.00001 -0.00002 -3.13968 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000706 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-1.915992D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989242 7.926028 6.668495 2 9 0 -2.028098 10.802541 2.837225 3 9 0 2.391084 9.503431 -0.018406 4 8 0 1.075321 8.397822 4.446917 5 7 0 1.120132 11.156074 5.091827 6 7 0 2.129760 10.893294 5.951655 7 7 0 2.734130 12.507258 4.485883 8 7 0 -0.506297 7.357933 6.483820 9 7 0 3.780709 4.283741 11.991851 10 6 0 3.069034 11.728072 5.548348 11 6 0 1.502044 12.113216 4.226170 12 6 0 -0.106733 10.393210 5.136828 13 6 0 -0.065834 9.168236 4.182015 14 6 0 -1.361357 8.310759 4.364330 15 6 0 -1.360426 7.093209 3.428890 16 6 0 -1.492506 7.854248 5.793705 17 6 0 -2.205987 7.240292 8.036272 18 6 0 -0.887174 7.011833 7.763684 19 6 0 2.993681 4.748709 11.278657 20 6 0 0.112519 6.436681 8.682825 21 6 0 -0.104893 6.412622 10.065332 22 6 0 0.834174 5.857617 10.919695 23 6 0 2.016717 5.322993 10.396632 24 6 0 2.249619 5.351239 9.017803 25 6 0 1.301597 5.905060 8.171600 26 6 0 0.050721 9.656787 2.740808 27 6 0 1.176482 9.341466 1.982426 28 6 0 1.295323 9.822052 0.688317 29 6 0 0.327042 10.619284 0.100322 30 6 0 -0.801652 10.940727 0.845882 31 6 0 -0.918393 10.458426 2.137981 32 1 0 4.028747 11.781485 6.041970 33 1 0 0.858171 12.485140 3.442079 34 1 0 0.938906 7.978466 5.313664 35 1 0 -2.220428 8.942537 4.126732 36 1 0 -2.753890 7.027519 8.941937 37 1 0 -1.006023 6.846936 10.484596 38 1 0 0.661387 5.844235 11.989713 39 1 0 3.167970 4.938780 8.615824 40 1 0 1.476347 5.924340 7.102372 41 1 0 1.956693 8.728719 2.413401 42 1 0 0.456214 10.978424 -0.913382 43 1 0 -1.590966 11.560692 0.437773 44 1 0 -0.943704 11.046096 4.885607 45 1 0 -0.221451 10.056454 6.167721 46 1 0 -0.473892 6.482397 3.610618 47 1 0 -2.250515 6.482254 3.596877 48 1 0 -1.354424 7.413675 2.384669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886384 0.000000 3 F 8.726440 5.419547 0.000000 4 O 4.656035 4.243229 4.784634 0.000000 5 N 5.459490 3.888389 5.519151 2.832997 0.000000 6 N 5.960092 5.195738 6.135278 3.098945 1.351926 7 N 7.649081 5.320051 5.424875 4.431775 2.190400 8 N 2.553792 5.242028 7.434845 2.780621 4.359907 9 N 9.350755 12.650856 13.168997 9.009484 10.095442 10 C 7.239681 5.847012 6.033025 4.034676 2.081781 11 C 6.608263 4.013594 5.061402 3.746328 1.345860 12 C 4.091680 3.024462 5.797175 2.419669 1.445401 13 C 4.033854 2.886155 4.877739 1.402121 2.487121 14 C 2.847315 2.997595 5.891660 2.439631 3.844849 15 C 3.720439 3.815102 5.636209 2.944699 5.042361 16 C 1.735116 4.209521 7.182110 2.950092 4.268555 17 C 1.718877 6.304868 9.546345 4.999032 5.921670 18 C 2.540449 6.319903 8.804315 4.095521 5.323799 19 C 8.194163 11.537977 12.271680 7.979273 9.101723 20 C 3.987054 7.603553 9.503065 4.766128 6.015249 21 C 4.706205 8.672695 10.838117 6.074578 6.981172 22 C 6.080258 9.898040 11.634345 6.957560 7.881590 23 C 6.762723 10.174999 11.228946 6.763128 7.935342 24 C 6.292412 9.285209 9.945540 5.617262 7.098248 25 C 4.975433 7.970429 9.011739 4.487574 6.090244 26 C 5.259622 2.375613 3.621336 2.354911 2.986435 27 C 6.427750 3.624191 2.346235 2.640912 3.600605 28 C 7.597034 4.077289 1.342263 4.025408 4.604477 29 C 7.835321 3.615371 2.349361 4.938391 5.082545 30 C 6.912075 2.342800 3.606436 4.791330 4.665585 31 C 5.588113 1.356025 4.063823 3.681327 3.656160 32 H 8.031765 6.922000 6.678295 4.766140 3.123131 33 H 6.782171 3.395222 4.818233 4.214620 2.134645 34 H 4.155558 4.786571 5.732828 0.972480 3.190493 35 H 2.843400 2.271439 6.225979 3.355770 4.121953 36 H 2.455860 7.214228 10.624907 6.061831 6.846631 37 H 4.433985 8.670279 11.353869 6.571971 7.222960 38 H 6.780584 10.751101 12.671878 7.974077 8.718194 39 H 7.115265 9.735246 9.797424 5.807231 7.434173 40 H 4.912890 7.366781 8.021977 3.651079 5.616068 41 H 6.573614 4.512086 2.588930 2.240870 3.710236 42 H 8.869788 4.502199 2.592356 5.981272 6.044410 43 H 7.347642 2.554065 4.505235 5.760735 5.401296 44 H 4.134941 2.330472 6.127803 3.358908 2.077027 45 H 3.528478 3.861712 6.737903 2.719162 2.041214 46 H 4.214459 4.655893 5.523093 2.601598 5.155401 47 H 3.473476 4.392200 6.613790 3.931049 5.953212 48 H 4.613707 3.484690 4.916369 3.335427 5.240008 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441933 6.403723 0.000000 9 N 9.104712 11.183072 7.626761 0.000000 10 C 1.319753 1.359458 5.723305 9.871335 0.000000 11 C 2.204435 1.319376 5.634104 11.260496 2.086132 12 C 2.432268 3.600476 3.344689 9.971416 3.469395 13 C 3.305765 4.368203 2.961336 9.982371 4.271653 14 C 4.623525 5.865014 2.476134 10.041752 5.719117 15 C 5.743377 6.869829 3.183113 10.375388 6.752346 16 C 4.730915 6.420697 1.301996 8.886638 5.989521 17 C 6.040592 8.046798 2.304972 7.760691 7.359061 18 C 5.239378 7.352382 1.379459 6.863601 6.542340 19 C 8.177972 10.315242 6.484470 1.159420 9.030704 20 C 5.602673 7.831927 2.463181 5.388917 6.823837 21 C 6.480156 8.736984 3.725851 4.831305 7.663613 22 C 7.191523 9.445713 4.870811 3.508372 8.264878 23 C 7.127331 9.330879 5.081012 2.595465 8.101745 24 C 6.334824 8.484200 4.247701 3.511232 7.305652 25 C 5.522362 7.695822 2.868435 4.834149 6.626670 26 C 4.020061 4.286158 4.427769 11.329794 4.613320 27 C 4.367115 4.326177 5.198913 11.513087 4.689717 28 C 5.435676 4.868470 6.550234 12.830429 5.513517 29 C 6.128864 5.347117 7.216641 13.909543 6.199107 30 C 5.887643 5.310874 6.686553 13.767575 6.141279 31 C 4.901475 4.801175 5.354362 12.542210 5.398350 32 H 2.098379 2.150392 6.350564 9.574903 1.080539 33 H 3.232474 2.146914 6.115735 12.202572 3.146020 34 H 3.212691 4.941458 1.960341 8.144017 4.318804 35 H 5.104893 6.114235 3.317390 10.935178 6.144803 36 H 6.909127 8.944402 3.347117 7.715651 8.216939 37 H 6.837667 9.056078 4.064118 5.635121 8.049728 38 H 8.006701 10.246931 5.828347 3.487881 9.050275 39 H 6.605445 8.632873 4.888556 3.493148 7.450750 40 H 5.142140 7.194640 2.523623 5.648774 6.215702 41 H 4.151455 4.379148 4.951129 10.715949 4.478985 42 H 7.066593 6.056261 8.291741 14.913621 7.010190 43 H 6.685216 5.999136 7.442739 14.673296 6.918208 44 H 3.256683 3.977591 4.043286 10.887985 4.123880 45 H 2.505030 4.191715 2.731863 9.124801 3.742355 46 H 5.631649 6.881602 3.003814 9.653019 6.619987 47 H 6.647485 7.870050 3.484759 10.568099 7.721687 48 H 6.080352 6.861193 4.186342 11.334197 6.941893 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336629 1.553673 0.000000 14 C 4.762020 2.550968 1.564253 0.000000 15 C 5.833512 3.921582 2.559083 1.535407 0.000000 16 C 5.437215 2.966173 2.521806 1.506225 2.487765 17 C 7.211918 4.770171 4.811708 3.916945 4.686638 18 C 6.651803 4.352375 4.260638 3.669832 4.361310 19 C 10.305266 8.899158 8.902538 8.914172 9.277594 20 C 7.349531 5.317545 5.267874 4.932938 5.495855 21 C 8.317140 6.335237 6.496796 6.138652 6.788366 22 C 9.185959 7.409349 7.560857 7.335603 7.902855 23 C 9.189484 7.608001 7.598972 7.531719 7.942807 24 C 8.321234 6.784970 6.581462 6.591867 6.877705 25 C 7.358518 5.597921 5.332445 5.232018 5.566988 26 C 3.216626 2.511578 1.526219 2.538027 3.006115 27 C 3.580919 3.564135 2.532104 3.629938 3.685488 28 C 4.220020 4.699067 3.806067 4.780693 4.691517 29 C 4.542586 5.060204 4.349725 5.134369 5.134211 30 C 4.255361 4.381199 3.848757 4.428259 4.667714 31 C 3.599636 3.107431 2.563107 3.124951 3.631325 32 H 3.129121 4.455197 5.201355 6.626736 7.606004 33 H 1.080602 2.859962 3.521809 4.816877 5.830545 34 H 4.312299 2.637350 1.925015 2.510550 3.102093 35 H 4.890797 2.755441 2.167089 1.092520 2.155597 36 H 8.137306 5.728365 5.870705 4.953821 5.686805 37 H 8.555232 6.479460 6.781956 6.302912 7.068892 38 H 10.013961 8.261066 8.516923 8.265694 8.884556 39 H 8.574199 7.251061 6.928524 7.068256 7.214722 40 H 6.824616 5.132280 4.629219 4.609168 4.786231 41 H 3.866219 3.800698 2.722459 3.871727 3.835282 42 H 5.366238 6.104460 5.432530 6.186618 6.103311 43 H 4.921783 5.064295 4.697788 5.102218 5.381295 44 H 2.748688 1.090823 2.189077 2.815712 4.233320 45 H 3.312148 1.090552 2.180866 2.756639 4.192765 46 H 5.999113 4.214093 2.776102 2.167621 1.091814 47 H 6.795987 4.718350 3.511370 2.173250 1.092586 48 H 5.799675 4.243671 2.823013 2.173445 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226411 1.365930 0.000000 19 C 7.736597 6.614951 5.704191 0.000000 20 C 3.596195 2.537576 1.474790 4.229502 0.000000 21 C 4.717049 3.035905 2.503717 3.720473 1.399704 22 C 5.972918 4.412312 3.775667 2.453976 2.420679 23 C 6.317344 5.203706 4.268159 1.436046 2.793458 24 C 5.537451 4.938051 3.764287 2.455225 2.420246 25 C 4.154603 3.755569 2.486375 3.722110 1.399242 26 C 3.866636 6.242926 5.753670 10.278380 6.758733 27 C 4.884789 7.246040 6.565731 10.526896 7.380051 28 C 6.140784 8.539151 7.919687 11.865013 8.761959 29 C 6.585651 8.989613 8.556585 12.904642 9.549846 30 C 5.872358 8.207746 7.956099 12.711744 9.085143 31 C 4.525004 6.841354 6.597614 11.465476 7.750625 32 H 6.780049 7.966905 7.062589 8.829167 7.132874 33 H 5.700963 7.616043 7.188852 11.217162 8.037741 34 H 2.481458 4.224671 3.204925 7.087635 3.796217 35 H 2.119680 4.264077 4.328118 9.794138 5.699117 36 H 3.490836 1.079676 2.207522 6.609675 2.938117 37 H 4.822427 2.754801 2.728493 4.585926 2.160052 38 H 6.860752 5.079419 4.649800 2.673083 3.404079 39 H 6.179348 5.874713 4.633345 2.675292 3.403524 40 H 3.775082 4.020383 2.684438 4.596277 2.149500 41 H 4.907966 7.152622 6.297683 9.772849 6.925323 42 H 7.651340 10.057697 9.634833 13.924579 10.622276 43 H 6.514094 8.762494 8.651960 13.599517 9.855873 44 H 3.363588 5.099431 4.955987 9.799549 6.064749 45 H 2.570055 3.919265 3.501429 8.039334 4.420412 46 H 2.772258 4.812584 4.207025 8.592354 5.106197 47 H 2.698703 4.503869 4.416043 9.461317 5.608286 48 H 3.440159 5.718027 5.414204 10.252369 6.540123 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407962 1.399224 0.000000 24 C 2.787037 2.424273 1.398646 0.000000 25 C 2.412893 2.787968 2.408520 1.386191 0.000000 26 C 8.012333 9.052165 9.014353 7.922977 6.718158 27 C 8.692147 9.598394 9.362317 8.159048 7.080283 28 C 10.075377 10.982281 10.724427 9.501536 8.446442 29 C 10.825156 11.831716 11.701270 10.534233 9.397829 30 C 10.295021 11.401563 11.433239 10.360160 9.134973 31 C 8.937180 10.067643 10.158388 9.135185 7.878200 32 H 7.880299 8.312022 8.045090 7.305404 6.819460 33 H 9.037170 9.991966 10.050094 9.160642 8.115568 34 H 5.110746 5.994711 5.835219 4.726620 3.549416 35 H 6.792858 8.061741 8.388453 7.536665 6.163755 36 H 2.942329 4.260798 5.270696 5.277384 4.277886 37 H 1.084641 2.134101 3.386310 3.871408 3.400322 38 H 2.147904 1.083961 2.155579 3.405551 3.871893 39 H 3.871035 3.405685 2.155059 1.084010 2.148111 40 H 3.393798 3.871536 3.392015 2.143658 1.083585 41 H 8.256300 9.047669 8.679548 7.423698 6.446631 42 H 11.903510 12.899118 12.741094 11.554650 10.439856 43 H 11.018209 12.176907 12.292401 11.266069 10.008255 44 H 7.000160 8.154225 8.478762 7.726820 6.501490 45 H 5.336897 6.428518 6.730434 6.030606 4.854820 46 H 6.465629 7.451442 7.321020 6.159113 4.928309 47 H 6.815384 7.970517 8.111093 7.135604 5.820545 48 H 7.845764 8.947510 8.940195 7.825678 6.543617 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428309 1.385238 0.000000 30 C 2.442496 2.786106 2.381924 1.390373 0.000000 31 C 1.394706 2.379138 2.721587 2.393541 1.384111 32 H 5.588980 5.528924 6.322387 7.096232 7.144155 33 H 3.023795 3.480603 3.855689 3.864046 3.446804 34 H 3.197690 3.607126 4.991961 5.875988 5.636099 35 H 2.754824 4.036854 4.995673 5.051046 4.095078 36 H 7.296088 8.320876 9.608735 10.028314 9.201660 37 H 8.305313 9.125399 10.493550 11.128379 10.474049 38 H 10.022510 10.613281 11.997769 12.816806 12.340976 39 H 8.154302 8.206804 9.497290 10.623219 10.590244 40 H 5.914965 6.162834 7.507665 8.508356 8.336491 41 H 2.145049 1.081632 2.146789 3.402989 3.867630 42 H 3.906949 3.403545 2.146331 1.083172 2.163021 43 H 3.409393 3.869068 3.378802 2.163071 1.083478 44 H 2.742121 3.978620 4.912104 4.969499 4.043595 45 H 3.460859 4.470137 5.690291 6.118084 5.425914 46 H 3.332948 3.680900 4.777370 5.484298 5.256225 47 H 4.013253 4.746141 5.673353 5.998726 5.435545 48 H 2.670734 3.206816 3.962203 4.280363 3.887611 31 32 33 34 35 31 C 0.000000 32 H 6.439395 0.000000 33 H 2.994064 4.160183 0.000000 34 H 4.436746 4.953836 4.880518 0.000000 35 H 2.819281 7.126005 4.743053 3.509933 0.000000 36 H 7.837984 8.775772 8.548746 5.263593 5.209422 37 H 9.094862 8.332803 9.212036 5.639295 6.803584 38 H 10.992865 9.053491 10.826005 7.014384 8.929210 39 H 9.440725 7.361268 9.436650 5.011255 8.075695 40 H 7.137078 6.476523 7.538168 2.776284 5.624064 41 H 3.366580 5.174871 4.046680 3.163905 4.519907 42 H 3.386851 7.860332 4.626208 6.928841 6.059043 43 H 2.134960 7.939581 3.984812 6.557965 4.567206 44 H 2.809884 5.157833 2.720546 3.624611 2.575049 45 H 4.109271 4.588652 3.806996 2.528611 3.066326 46 H 4.263220 7.366517 6.151075 2.671065 3.060890 47 H 4.439917 8.572599 6.761843 3.918981 2.516871 48 H 3.085691 7.837866 5.633245 3.762627 2.474301 36 37 38 39 40 36 H 0.000000 37 H 2.338257 0.000000 38 H 4.727918 2.459887 0.000000 39 H 6.287894 4.955359 4.299527 0.000000 40 H 4.742985 4.295670 4.955469 2.474561 0.000000 41 H 8.228333 8.801305 10.084831 7.368913 5.484681 42 H 11.092418 12.211520 13.888551 11.603305 9.530832 43 H 9.706846 11.113069 13.084276 11.548926 9.251689 44 H 5.989954 6.998965 8.950083 8.253465 6.083016 45 H 4.825347 5.436173 7.240013 6.608477 4.564040 46 H 5.823960 6.904174 8.479701 6.379498 4.038218 47 H 5.396330 7.008739 8.906511 7.545337 5.146772 48 H 6.716054 8.127200 9.938989 8.087301 5.699834 41 42 43 44 45 41 H 0.000000 42 H 4.287202 0.000000 43 H 4.950663 2.521032 0.000000 44 H 4.460307 5.965955 4.524045 0.000000 45 H 4.538954 7.172954 6.080346 1.773374 0.000000 46 H 3.519523 6.445614 6.091296 4.761688 4.401862 47 H 4.914043 6.919852 6.017098 4.919068 4.847808 48 H 3.562817 5.182952 4.587386 4.429207 4.751778 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773574 1.771996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327645 0.0729491 0.0654667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5792188333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5367680426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000105 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000002 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1334 709. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 3290 3007. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000307 -0.000000353 -0.000000435 2 9 -0.000000429 0.000001339 0.000001352 3 9 -0.000000851 0.000000982 0.000000359 4 8 -0.000000050 0.000000430 0.000000185 5 7 0.000000834 -0.000000078 0.000001556 6 7 -0.000000926 -0.000000256 -0.000000335 7 7 0.000002273 0.000000873 0.000000302 8 7 0.000000899 -0.000000169 -0.000000974 9 7 -0.000000527 -0.000002093 -0.000002168 10 6 0.000001290 -0.000000762 0.000000433 11 6 -0.000001284 -0.000000608 0.000000524 12 6 0.000000582 0.000000143 -0.000000109 13 6 -0.000001166 -0.000000057 0.000000982 14 6 0.000001442 0.000002329 0.000001578 15 6 -0.000001374 -0.000000266 -0.000000812 16 6 -0.000000389 0.000000678 -0.000000494 17 6 0.000001113 -0.000000412 0.000000787 18 6 -0.000001523 -0.000000279 0.000001680 19 6 0.000000241 -0.000001211 0.000000768 20 6 -0.000000799 -0.000000928 -0.000000871 21 6 0.000000226 -0.000000769 0.000000238 22 6 -0.000000448 -0.000001355 -0.000000531 23 6 -0.000000333 -0.000001591 -0.000000649 24 6 0.000000046 -0.000001092 -0.000002083 25 6 -0.000001296 -0.000001360 -0.000000847 26 6 -0.000000228 -0.000000604 0.000001173 27 6 0.000000671 0.000000384 -0.000000640 28 6 -0.000000990 0.000001719 -0.000000717 29 6 0.000000645 0.000000657 0.000000853 30 6 0.000000543 0.000001372 -0.000000355 31 6 0.000000493 0.000002131 0.000000745 32 1 0.000000974 -0.000000721 0.000000856 33 1 0.000000641 0.000000672 0.000000606 34 1 0.000000246 -0.000000564 0.000000519 35 1 -0.000000372 0.000000494 0.000000156 36 1 0.000000725 -0.000000040 -0.000000587 37 1 0.000000453 -0.000000525 -0.000000590 38 1 0.000000057 -0.000001752 -0.000000632 39 1 0.000000094 -0.000001283 -0.000001033 40 1 0.000000027 -0.000000005 -0.000001366 41 1 0.000000185 0.000000383 -0.000000134 42 1 -0.000000218 0.000001140 0.000001047 43 1 0.000000017 0.000001306 0.000000826 44 1 -0.000000083 0.000000574 0.000000454 45 1 0.000000332 -0.000001023 -0.000000678 46 1 -0.000000810 0.000000988 0.000000106 47 1 -0.000000371 0.000000793 -0.000000222 48 1 -0.000000275 0.000000766 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002329 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001975 RMS 0.000000460 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 26 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 117 118 119 120 121 122 123 124 DE= -1.56D-09 DEPred=-1.92D-09 R= 8.12D-01 Trust test= 8.12D-01 RLast= 4.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00003 0.00170 0.00289 0.00318 0.00506 Eigenvalues --- 0.00630 0.00821 0.00876 0.00984 0.01143 Eigenvalues --- 0.01305 0.01371 0.01681 0.01756 0.01929 Eigenvalues --- 0.01951 0.01979 0.02038 0.02137 0.02149 Eigenvalues --- 0.02161 0.02174 0.02205 0.02209 0.02243 Eigenvalues --- 0.02267 0.02328 0.02398 0.02460 0.02562 Eigenvalues --- 0.02622 0.02996 0.03077 0.03762 0.04167 Eigenvalues --- 0.04474 0.04674 0.04912 0.05132 0.05359 Eigenvalues --- 0.05452 0.05645 0.06137 0.06401 0.06903 Eigenvalues --- 0.07563 0.08133 0.08396 0.08539 0.11135 Eigenvalues --- 0.11843 0.12738 0.13152 0.13690 0.14167 Eigenvalues --- 0.14577 0.15003 0.15206 0.15369 0.15459 Eigenvalues --- 0.15756 0.15911 0.16000 0.16118 0.16531 Eigenvalues --- 0.17630 0.18401 0.18741 0.19438 0.19816 Eigenvalues --- 0.20310 0.20999 0.21645 0.21649 0.22125 Eigenvalues --- 0.22598 0.22897 0.23152 0.23614 0.23872 Eigenvalues --- 0.24246 0.24809 0.25024 0.26046 0.26460 Eigenvalues --- 0.27523 0.27850 0.29103 0.29442 0.30455 Eigenvalues --- 0.31557 0.32220 0.32782 0.33421 0.33851 Eigenvalues --- 0.34114 0.34274 0.34603 0.34681 0.35120 Eigenvalues --- 0.35316 0.35491 0.35557 0.35603 0.35672 Eigenvalues --- 0.35751 0.36031 0.36175 0.36381 0.36636 Eigenvalues --- 0.36978 0.37609 0.38384 0.39317 0.40724 Eigenvalues --- 0.41164 0.42633 0.43490 0.43789 0.44911 Eigenvalues --- 0.45795 0.46054 0.46354 0.47785 0.48088 Eigenvalues --- 0.48394 0.48716 0.50045 0.50661 0.51402 Eigenvalues --- 0.51763 0.52911 0.53485 0.54639 0.58886 Eigenvalues --- 0.62049 0.65836 1.28099 Eigenvalue 1 is 2.78D-05 Eigenvector: D76 D75 D35 D59 D57 1 0.24217 0.17215 -0.16568 0.16323 0.16267 D6 D13 D56 D54 D29 1 0.15939 -0.15211 0.15111 0.15055 0.14860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 124 123 122 121 120 RFO step: Lambda=-1.11107805D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09322 0.01581 0.62626 0.23021 0.03449 Iteration 1 RMS(Cart)= 0.00004071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00001 0.00000 0.00001 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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-0.00001 0.00000 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.153072D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989276 7.925943 6.668464 2 9 0 -2.028055 10.802608 2.837261 3 9 0 2.391051 9.503372 -0.018428 4 8 0 1.075312 8.397804 4.446919 5 7 0 1.120141 11.156061 5.091840 6 7 0 2.129768 10.893265 5.951660 7 7 0 2.734153 12.507231 4.485897 8 7 0 -0.506305 7.357949 6.483822 9 7 0 3.780755 4.283836 11.991845 10 6 0 3.069052 11.728034 5.548356 11 6 0 1.502061 12.113203 4.226185 12 6 0 -0.106727 10.393200 5.136834 13 6 0 -0.065836 9.168228 4.182018 14 6 0 -1.361368 8.310766 4.364329 15 6 0 -1.360457 7.093218 3.428883 16 6 0 -1.492521 7.854238 5.793698 17 6 0 -2.206015 7.240220 8.036247 18 6 0 -0.887191 7.011815 7.763676 19 6 0 2.993709 4.748787 11.278659 20 6 0 0.112509 6.436680 8.682819 21 6 0 -0.104906 6.412615 10.065325 22 6 0 0.834169 5.857628 10.919689 23 6 0 2.016729 5.323038 10.396628 24 6 0 2.249639 5.351295 9.017799 25 6 0 1.301602 5.905089 8.171593 26 6 0 0.050724 9.656781 2.740812 27 6 0 1.176468 9.341430 1.982416 28 6 0 1.295308 9.822024 0.688310 29 6 0 0.327049 10.619292 0.100331 30 6 0 -0.801625 10.940769 0.845905 31 6 0 -0.918367 10.458462 2.138003 32 1 0 4.028765 11.781436 6.041980 33 1 0 0.858190 12.485142 3.442099 34 1 0 0.938902 7.978458 5.313673 35 1 0 -2.220434 8.942554 4.126737 36 1 0 -2.753920 7.027412 8.941901 37 1 0 -1.006044 6.846916 10.484585 38 1 0 0.661379 5.844235 11.989706 39 1 0 3.168006 4.938866 8.615825 40 1 0 1.476359 5.924387 7.102366 41 1 0 1.956667 8.728658 2.413378 42 1 0 0.456222 10.978433 -0.913372 43 1 0 -1.590924 11.560761 0.437808 44 1 0 -0.943698 11.046091 4.885619 45 1 0 -0.221446 10.056428 6.167720 46 1 0 -0.473941 6.482385 3.610626 47 1 0 -2.250562 6.482284 3.596858 48 1 0 -1.354431 7.413682 2.384661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886437 0.000000 3 F 8.726439 5.419546 0.000000 4 O 4.656049 4.243227 4.784640 0.000000 5 N 5.459553 3.888341 5.519188 2.833004 0.000000 6 N 5.960153 5.195690 6.135310 3.098943 1.351924 7 N 7.649147 5.319997 5.424927 4.431779 2.190403 8 N 2.553792 5.242023 7.434835 2.780609 4.359885 9 N 9.350756 12.650813 13.168959 9.009442 10.095365 10 C 7.239743 5.846961 6.033067 4.034674 2.081782 11 C 6.608327 4.013538 5.061448 3.746335 1.345861 12 C 4.091740 3.024426 5.797190 2.419670 1.445402 13 C 4.033880 2.886151 4.877742 1.402122 2.487126 14 C 2.847317 2.997614 5.891648 2.439632 3.844849 15 C 3.720400 3.815138 5.636187 2.944709 5.042369 16 C 1.735117 4.209537 7.182102 2.950093 4.268564 17 C 1.718879 6.304898 9.546343 4.999038 5.921711 18 C 2.540449 6.319909 8.804310 4.095517 5.323802 19 C 8.194164 11.537941 12.271652 7.979238 9.101656 20 C 3.987054 7.603545 9.503055 4.766114 6.015231 21 C 4.706211 8.672685 10.838112 6.074568 6.981158 22 C 6.080262 9.898021 11.634335 6.957543 7.881561 23 C 6.762722 10.174969 11.228923 6.763097 7.935288 24 C 6.292409 9.285178 9.945509 5.617223 7.098185 25 C 4.975428 7.970408 9.011714 4.487542 6.090198 26 C 5.259644 2.375615 3.621336 2.354911 2.986440 27 C 6.427759 3.624192 2.346234 2.640917 3.600635 28 C 7.597041 4.077288 1.342263 4.025413 4.604499 29 C 7.835338 3.615371 2.349358 4.938394 5.082547 30 C 6.912104 2.342801 3.606434 4.791333 4.665565 31 C 5.588148 1.356025 4.063821 3.681327 3.656133 32 H 8.031825 6.921950 6.678340 4.766137 3.123132 33 H 6.782237 3.395167 4.818285 4.214634 2.134648 34 H 4.155575 4.786572 5.732836 0.972482 3.190488 35 H 2.843413 2.271466 6.225970 3.355773 4.121950 36 H 2.455863 7.214265 10.624905 6.061836 6.846682 37 H 4.433992 8.670269 11.353867 6.571963 7.222956 38 H 6.780591 10.751083 12.671872 7.974064 8.718172 39 H 7.115263 9.735211 9.797382 5.807185 7.434093 40 H 4.912881 7.366756 8.021939 3.651031 5.616006 41 H 6.573619 4.512090 2.588929 2.240880 3.710286 42 H 8.869802 4.502198 2.592353 5.981274 6.044411 43 H 7.347678 2.554066 4.505233 5.760736 5.401265 44 H 4.135003 2.330426 6.127823 3.358911 2.077029 45 H 3.528540 3.861681 6.737911 2.719148 2.041217 46 H 4.214397 4.655931 5.523095 2.601615 5.155418 47 H 3.473415 4.392231 6.613761 3.931063 5.953217 48 H 4.613686 3.484743 4.916328 3.335425 5.240012 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441907 6.403701 0.000000 9 N 9.104622 11.182972 7.626753 0.000000 10 C 1.319753 1.359458 5.723279 9.871228 0.000000 11 C 2.204434 1.319378 5.634083 11.260413 2.086133 12 C 2.432266 3.600479 3.344665 9.971360 3.469396 13 C 3.305763 4.368206 2.961322 9.982332 4.271652 14 C 4.623522 5.865014 2.476135 10.041742 5.719114 15 C 5.743382 6.869836 3.183129 10.375403 6.752350 16 C 4.730921 6.420706 1.301997 8.886632 5.989527 17 C 6.040633 8.046841 2.304972 7.760694 7.359104 18 C 5.239380 7.352386 1.379460 6.863599 6.542341 19 C 8.177892 10.315156 6.484465 1.159420 9.030611 20 C 5.602652 7.831907 2.463180 5.388916 6.823813 21 C 6.480141 8.736969 3.725848 4.831308 7.663595 22 C 7.191490 9.445679 4.870807 3.508376 8.264841 23 C 7.127268 9.330813 5.081005 2.595466 8.101672 24 C 6.334746 8.484122 4.247697 3.511230 7.305565 25 C 5.522306 7.695768 2.868432 4.834147 6.626608 26 C 4.020058 4.286161 4.427758 11.329752 4.613318 27 C 4.367136 4.326210 5.198902 11.513046 4.689742 28 C 5.435692 4.868499 6.550225 12.830389 5.513537 29 C 6.128859 5.347116 7.216633 13.909500 6.199102 30 C 5.887619 5.310845 6.686547 13.767531 6.141252 31 C 4.901445 4.801142 5.354355 12.542167 5.398318 32 H 2.098379 2.150394 6.350537 9.574779 1.080539 33 H 3.232473 2.146914 6.115721 12.202498 3.146021 34 H 3.212677 4.941450 1.960332 8.143975 4.318789 35 H 5.104887 6.114233 3.317387 10.935165 6.144800 36 H 6.909180 8.944459 3.347115 7.715656 8.216994 37 H 6.837665 9.056075 4.064111 5.635127 8.049725 38 H 8.006677 10.246906 5.828343 3.487886 9.050247 39 H 6.605345 8.632768 4.888554 3.493141 7.450635 40 H 5.142064 7.194568 2.523620 5.648774 6.215621 41 H 4.151498 4.379205 4.951120 10.715912 4.479034 42 H 7.066589 6.056261 8.291733 14.913576 7.010187 43 H 6.685182 5.999093 7.442735 14.673252 6.918168 44 H 3.256684 3.977599 4.043260 10.887928 4.123885 45 H 2.505032 4.191722 2.731822 9.124738 3.742360 46 H 5.631661 6.881623 3.003817 9.653024 6.620002 47 H 6.647491 7.870055 3.484793 10.568148 7.721692 48 H 6.080348 6.861192 4.186353 11.334198 6.941888 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336634 1.553673 0.000000 14 C 4.762020 2.550964 1.564251 0.000000 15 C 5.833519 3.921583 2.559086 1.535410 0.000000 16 C 5.437224 2.966180 2.521808 1.506226 2.487759 17 C 7.211960 4.770208 4.811722 3.916948 4.686618 18 C 6.651806 4.352378 4.260636 3.669834 4.361312 19 C 10.305194 8.899108 8.902505 8.914165 9.277613 20 C 7.349513 5.317530 5.267862 4.932937 5.495863 21 C 8.317127 6.335226 6.496787 6.138651 6.788372 22 C 9.185930 7.409327 7.560841 7.335600 7.902864 23 C 9.189428 7.607959 7.598944 7.531712 7.942820 24 C 8.321168 6.784921 6.581427 6.591860 6.877722 25 C 7.358471 5.597883 5.332418 5.232012 5.567002 26 C 3.216632 2.511578 1.526219 2.538024 3.006115 27 C 3.580954 3.564150 2.532108 3.629930 3.685473 28 C 4.220048 4.699076 3.806069 4.780685 4.691504 29 C 4.542587 5.060202 4.349725 5.134367 5.134212 30 C 4.255334 4.381185 3.848757 4.428265 4.667731 31 C 3.599603 3.107411 2.563105 3.124960 3.631348 32 H 3.129123 4.455197 5.201353 6.626733 7.606009 33 H 1.080602 2.859968 3.521821 4.816883 5.830559 34 H 4.312295 2.637345 1.925019 2.510562 3.102118 35 H 4.890795 2.755435 2.167089 1.092520 2.155598 36 H 8.137359 5.728411 5.870722 4.953823 5.686778 37 H 8.555229 6.479455 6.781949 6.302908 7.068890 38 H 10.013939 8.261050 8.516912 8.265692 8.884564 39 H 8.574113 7.251001 6.928484 7.068250 7.214747 40 H 6.824553 5.132229 4.629181 4.609159 4.786248 41 H 3.866275 3.800724 2.722467 3.871717 3.835260 42 H 5.366240 6.104457 5.432530 6.186615 6.103310 43 H 4.921742 5.064274 4.697787 5.102228 5.381318 44 H 2.748694 1.090823 2.189078 2.815705 4.233317 45 H 3.312153 1.090551 2.180854 2.756624 4.192754 46 H 5.999133 4.214099 2.776111 2.167619 1.091814 47 H 6.795990 4.718349 3.511372 2.173252 1.092586 48 H 5.799677 4.243671 2.823013 2.173452 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736594 6.614953 5.704190 0.000000 20 C 3.596194 2.537575 1.474789 4.229501 0.000000 21 C 4.717049 3.035910 2.503717 3.720473 1.399704 22 C 5.972917 4.412315 3.775666 2.453976 2.420679 23 C 6.317339 5.203706 4.268156 1.436047 2.793456 24 C 5.537446 4.938049 3.764287 2.455228 2.420247 25 C 4.154599 3.755565 2.486373 3.722112 1.399243 26 C 3.866637 6.242938 5.753668 10.278346 6.758721 27 C 4.884785 7.246044 6.565727 10.526865 7.380040 28 C 6.140779 8.539155 7.919684 11.864982 8.761949 29 C 6.585650 8.989622 8.556584 12.904609 9.549836 30 C 5.872364 8.207764 7.956102 12.711709 9.085134 31 C 4.525013 6.841374 6.597617 11.465441 7.750616 32 H 6.780053 7.966945 7.062588 8.829060 7.132847 33 H 5.700977 7.616086 7.188860 11.217099 8.037729 34 H 2.481466 4.224678 3.204923 7.087599 3.796202 35 H 2.119681 4.264085 4.328119 9.794129 5.699115 36 H 3.490838 1.079674 2.207518 6.609676 2.938113 37 H 4.822424 2.754810 2.728491 4.585927 2.160050 38 H 6.860752 5.079426 4.649801 2.673080 3.404080 39 H 6.179345 5.874712 4.633346 2.675293 3.403527 40 H 3.775075 4.020377 2.684437 4.596282 2.149503 41 H 4.907960 7.152624 6.297680 9.772822 6.925314 42 H 7.651338 10.057704 9.634832 13.924545 10.622266 43 H 6.514104 8.762516 8.651965 13.599481 9.855865 44 H 3.363590 5.099466 4.955985 9.799498 6.064731 45 H 2.570051 3.919303 3.501423 8.039277 4.420387 46 H 2.772236 4.812537 4.207006 8.592362 5.106187 47 H 2.698702 4.503846 4.416057 9.461367 5.608314 48 H 3.440159 5.718016 5.414205 10.252375 6.540125 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412896 2.787970 2.408520 1.386191 0.000000 26 C 8.012324 9.052149 9.014324 7.922942 6.718130 27 C 8.692140 9.598381 9.362291 8.159013 7.080256 28 C 10.075370 10.982269 10.724401 9.501503 8.446417 29 C 10.825148 11.831701 11.701242 10.534200 9.397805 30 C 10.295013 11.401547 11.433212 10.360129 9.134951 31 C 8.937172 10.067626 10.158359 9.135153 7.878178 32 H 7.880278 8.311979 8.045008 7.305306 6.819393 33 H 9.037160 9.991942 10.050046 9.160587 8.115530 34 H 5.110733 5.994690 5.835186 4.726581 3.549383 35 H 6.792855 8.061736 8.388443 7.536656 6.163748 36 H 2.942335 4.260802 5.270694 5.277380 4.277878 37 H 1.084641 2.134103 3.386311 3.871410 3.400323 38 H 2.147904 1.083961 2.155578 3.405553 3.871896 39 H 3.871039 3.405687 2.155061 1.084010 2.148114 40 H 3.393802 3.871540 3.392017 2.143660 1.083586 41 H 8.256297 9.047660 8.679524 7.423664 6.446604 42 H 11.903501 12.899102 12.741066 11.554617 10.439831 43 H 11.018200 12.176890 12.292373 11.266039 10.008234 44 H 7.000144 8.154200 8.478719 7.726772 6.501453 45 H 5.336879 6.428488 6.730384 6.030546 4.854770 46 H 6.465616 7.451435 7.321021 6.159120 4.928310 47 H 6.815406 7.970548 8.111134 7.135653 5.820587 48 H 7.845767 8.947513 8.940198 7.825681 6.543619 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384111 32 H 5.588978 5.528950 6.322409 7.096229 7.144129 33 H 3.023811 3.480647 3.855727 3.864055 3.446781 34 H 3.197693 3.607133 4.991968 5.875994 5.636104 35 H 2.754826 4.036850 4.995667 5.051046 4.095087 36 H 7.296103 8.320881 9.608740 10.028327 9.201683 37 H 8.305307 9.125396 10.493546 11.128373 10.474042 38 H 10.022498 10.613273 11.997760 12.816794 12.340962 39 H 8.154260 8.206760 9.497248 10.623178 10.590206 40 H 5.914927 6.162793 7.507628 8.508322 8.336462 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146330 1.083172 2.163019 43 H 3.409395 3.869070 3.378801 2.163071 1.083478 44 H 2.742126 3.978638 4.912117 4.969501 4.043583 45 H 3.460852 4.470141 5.690292 6.118078 5.425899 46 H 3.332963 3.680905 4.777381 5.484319 5.256258 47 H 4.013248 4.746122 5.673333 5.998718 5.435554 48 H 2.670730 3.206784 3.962176 4.280359 3.887635 31 32 33 34 35 31 C 0.000000 32 H 6.439364 0.000000 33 H 2.994036 4.160184 0.000000 34 H 4.436750 4.953819 4.880523 0.000000 35 H 2.819294 7.126001 4.743057 3.509943 0.000000 36 H 7.838009 8.775825 8.548800 5.263598 5.209432 37 H 9.094855 8.332798 9.212034 5.639285 6.803578 38 H 10.992851 9.053458 10.825987 7.014368 8.929206 39 H 9.440687 7.361138 9.436577 5.011211 8.075686 40 H 7.137048 6.476436 7.538117 2.776237 5.624054 41 H 3.366582 5.174920 4.046739 3.163915 4.519902 42 H 3.386850 7.860330 4.626216 6.928847 6.059041 43 H 2.134960 7.939542 3.984771 6.557970 4.567218 44 H 2.809865 5.157838 2.720555 3.624608 2.575038 45 H 4.109252 4.588655 3.807004 2.528589 3.066314 46 H 4.263253 7.366531 6.151103 2.671091 3.060888 47 H 4.439932 8.572606 6.761849 3.919014 2.516864 48 H 3.085722 7.837860 5.633256 3.762640 2.474316 36 37 38 39 40 36 H 0.000000 37 H 2.338274 0.000000 38 H 4.727928 2.459891 0.000000 39 H 6.287890 4.955362 4.299529 0.000000 40 H 4.742976 4.295671 4.955473 2.474566 0.000000 41 H 8.228334 8.801306 10.084827 7.368868 5.484637 42 H 11.092429 12.211514 13.888539 11.603264 9.530798 43 H 9.706874 11.113061 13.084261 11.548890 9.251663 44 H 5.990000 6.998955 8.950064 8.253408 6.082968 45 H 4.825395 5.436164 7.239992 6.608407 4.563975 46 H 5.823903 6.904153 8.479692 6.379517 4.038227 47 H 5.396297 7.008749 8.906538 7.545399 5.146822 48 H 6.716039 8.127199 9.938992 8.087309 5.699835 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950665 2.521031 0.000000 44 H 4.460335 5.965957 4.524025 0.000000 45 H 4.538968 7.172948 6.080327 1.773376 0.000000 46 H 3.519517 6.445635 6.091332 4.761689 4.401848 47 H 4.914020 6.919841 6.017113 4.919058 4.847798 48 H 3.562773 5.182946 4.587420 4.429208 4.751768 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729495 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5795696014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5371188297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000039 -0.000017 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 8.66D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1368 733. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1368 733. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 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 0.000000302 0.000000161 0.000000038 2 9 -0.000000108 0.000001035 0.000000926 3 9 -0.000000385 0.000000861 0.000000128 4 8 -0.000000384 0.000000222 0.000000455 5 7 0.000000393 -0.000000149 -0.000000135 6 7 0.000000255 -0.000000817 0.000000759 7 7 0.000000744 -0.000000196 0.000000401 8 7 -0.000000279 -0.000000235 -0.000000643 9 7 -0.000000224 -0.000002027 -0.000001255 10 6 0.000000608 -0.000000341 0.000000532 11 6 -0.000000117 0.000000119 0.000001013 12 6 0.000000326 -0.000000206 0.000000500 13 6 0.000000421 0.000000403 0.000000199 14 6 0.000000198 0.000000765 0.000000695 15 6 -0.000000609 0.000000625 -0.000000558 16 6 -0.000000075 0.000000338 0.000000683 17 6 0.000000175 -0.000000060 -0.000000206 18 6 0.000000146 -0.000000436 0.000000127 19 6 -0.000000551 -0.000001497 -0.000001392 20 6 0.000000272 -0.000000813 -0.000000693 21 6 0.000000146 -0.000000982 -0.000000871 22 6 -0.000000134 -0.000001206 -0.000000672 23 6 0.000000458 -0.000001772 -0.000000347 24 6 -0.000000558 -0.000000971 -0.000001122 25 6 -0.000000740 -0.000000583 -0.000000477 26 6 -0.000000154 0.000000700 0.000000864 27 6 -0.000000020 0.000000565 0.000000114 28 6 -0.000000110 0.000000953 -0.000000387 29 6 0.000000043 0.000001269 0.000000561 30 6 0.000000041 0.000001261 0.000000382 31 6 0.000000056 0.000000915 0.000000474 32 1 0.000000838 -0.000000857 0.000000512 33 1 0.000000596 0.000000336 0.000000722 34 1 -0.000000224 0.000000186 -0.000000626 35 1 -0.000000163 0.000000808 0.000000141 36 1 -0.000000030 -0.000000190 0.000000013 37 1 0.000000093 -0.000000846 -0.000000301 38 1 0.000000100 -0.000001489 -0.000000632 39 1 -0.000000380 -0.000001179 -0.000001048 40 1 -0.000000384 -0.000000540 -0.000000427 41 1 -0.000000175 0.000000408 -0.000000128 42 1 -0.000000109 0.000001287 0.000000669 43 1 0.000000108 0.000001335 0.000000879 44 1 0.000000625 0.000000286 0.000000752 45 1 0.000000407 0.000000117 0.000000062 46 1 -0.000000589 0.000000669 -0.000000295 47 1 -0.000000445 0.000000877 -0.000000249 48 1 -0.000000404 0.000000892 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000885 RMS 0.000000161 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 27 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 117 118 119 120 121 122 123 124 125 DE= -4.27D-10 DEPred=-2.15D-10 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00046 0.00217 0.00329 0.00406 Eigenvalues --- 0.00534 0.00623 0.00865 0.00922 0.01245 Eigenvalues --- 0.01357 0.01419 0.01744 0.01784 0.01914 Eigenvalues --- 0.01965 0.02044 0.02076 0.02117 0.02136 Eigenvalues --- 0.02162 0.02175 0.02186 0.02222 0.02225 Eigenvalues --- 0.02264 0.02361 0.02497 0.02531 0.02682 Eigenvalues --- 0.02855 0.02989 0.03339 0.03900 0.04117 Eigenvalues --- 0.04558 0.04733 0.04964 0.05097 0.05393 Eigenvalues --- 0.05576 0.05653 0.05974 0.06454 0.06596 Eigenvalues --- 0.07139 0.07937 0.08748 0.08804 0.10322 Eigenvalues --- 0.11594 0.12677 0.12988 0.13592 0.14525 Eigenvalues --- 0.14710 0.14935 0.15061 0.15295 0.15579 Eigenvalues --- 0.15636 0.15915 0.15985 0.16029 0.16758 Eigenvalues --- 0.17654 0.18330 0.18704 0.19132 0.19607 Eigenvalues --- 0.20065 0.20996 0.21195 0.21657 0.22033 Eigenvalues --- 0.22344 0.22702 0.22837 0.23381 0.23642 Eigenvalues --- 0.24032 0.24443 0.24838 0.25647 0.26086 Eigenvalues --- 0.26775 0.28259 0.29101 0.29686 0.30574 Eigenvalues --- 0.31146 0.31682 0.32741 0.32976 0.33973 Eigenvalues --- 0.34195 0.34421 0.34540 0.34997 0.35172 Eigenvalues --- 0.35367 0.35497 0.35527 0.35572 0.35629 Eigenvalues --- 0.35753 0.35974 0.36074 0.36427 0.36526 Eigenvalues --- 0.37534 0.37709 0.38736 0.39646 0.41073 Eigenvalues --- 0.41868 0.42927 0.43351 0.43941 0.44985 Eigenvalues --- 0.45179 0.46058 0.46402 0.47650 0.47966 Eigenvalues --- 0.48363 0.49193 0.49556 0.51138 0.51177 Eigenvalues --- 0.52604 0.52633 0.54740 0.56077 0.59007 Eigenvalues --- 0.63861 0.65745 1.26996 Eigenvalue 1 is 7.83D-08 Eigenvector: D73 D19 D18 D66 D61 1 -0.21465 0.19662 0.18066 0.18015 0.17374 D68 D60 D55 D17 D54 1 0.17004 0.16804 0.16281 0.15949 0.15711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 125 124 123 122 121 RFO step: Lambda=-1.07266723D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11865 0.03490 0.00119 0.58623 0.25904 Iteration 1 RMS(Cart)= 0.00015786 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 3.27890 0.00000 0.00000 -0.00002 -0.00002 3.27887 R2 3.24821 0.00000 0.00000 -0.00002 -0.00002 3.24819 R3 2.56252 0.00000 0.00000 -0.00001 -0.00001 2.56251 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00004 0.00004 2.64966 R6 1.83772 0.00000 0.00000 0.00001 0.00001 1.83773 R7 2.55477 0.00000 0.00000 0.00002 0.00002 2.55479 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00002 0.00002 2.73144 R10 2.49397 0.00000 0.00000 -0.00001 0.00000 2.49397 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49326 0.00000 0.00000 0.00002 0.00002 2.49328 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60681 R15 2.19099 0.00000 0.00000 -0.00001 -0.00001 2.19098 R16 2.04192 0.00000 0.00000 -0.00001 -0.00001 2.04192 R17 2.04204 0.00000 0.00000 0.00001 0.00001 2.04205 R18 2.93602 0.00000 0.00000 -0.00003 -0.00003 2.93599 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 -0.00001 -0.00001 2.06083 R21 2.95601 0.00000 0.00000 0.00002 0.00002 2.95603 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90150 0.00000 0.00000 -0.00002 -0.00002 2.90149 R24 2.84635 0.00000 0.00000 -0.00001 -0.00001 2.84634 R25 2.06456 0.00000 0.00000 0.00000 0.00001 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 -0.00001 2.06468 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00001 0.00001 2.58124 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00001 0.00001 2.78696 R32 2.71374 0.00000 0.00000 0.00001 0.00001 2.71375 R33 2.64506 0.00000 0.00000 -0.00001 -0.00001 2.64505 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00001 0.00001 2.64416 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00002 0.00002 2.64308 R40 2.61952 0.00000 0.00000 0.00001 0.00001 2.61953 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R42 2.04768 0.00000 0.00000 0.00000 -0.00001 2.04768 R43 2.63338 0.00000 0.00000 0.00001 0.00001 2.63339 R44 2.63562 0.00000 0.00000 0.00001 0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 -0.00001 -0.00001 2.61771 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 -0.00001 -0.00001 2.04689 R50 2.61559 0.00000 0.00000 0.00001 0.00001 2.61561 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 -0.00001 -0.00001 1.56239 A2 1.86624 0.00000 0.00000 0.00001 0.00001 1.86625 A3 1.91282 0.00000 0.00000 -0.00002 -0.00002 1.91279 A4 2.10773 0.00000 0.00000 -0.00002 -0.00002 2.10771 A5 2.26041 0.00000 0.00000 0.00004 0.00004 2.26045 A6 1.78667 0.00000 0.00000 0.00002 0.00002 1.78669 A7 1.78515 0.00000 0.00000 0.00000 -0.00001 1.78514 A8 1.95873 0.00000 0.00000 -0.00003 -0.00003 1.95870 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00001 0.00001 2.12210 A11 2.15017 0.00000 0.00000 -0.00001 -0.00001 2.15016 A12 1.92920 0.00000 0.00000 0.00001 0.00001 1.92921 A13 2.14409 0.00000 0.00000 0.00001 0.00001 2.14410 A14 2.20988 0.00000 0.00000 -0.00002 -0.00002 2.20986 A15 1.95482 0.00000 0.00000 -0.00003 -0.00003 1.95479 A16 1.90521 0.00000 0.00000 0.00005 0.00005 1.90526 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A20 1.89844 0.00000 0.00000 -0.00001 -0.00001 1.89843 A21 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91614 A22 1.92926 0.00000 0.00000 0.00002 0.00002 1.92929 A23 1.86726 0.00000 0.00000 0.00001 0.00002 1.86727 A24 1.91640 0.00000 0.00000 0.00002 0.00002 1.91642 A25 1.90705 0.00000 0.00000 -0.00002 -0.00002 1.90703 A26 1.92706 0.00000 0.00000 -0.00002 -0.00002 1.92704 A27 1.94248 0.00000 0.00000 -0.00003 -0.00003 1.94245 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A29 1.88483 0.00000 0.00000 0.00001 0.00001 1.88484 A30 1.91544 0.00000 0.00000 0.00003 0.00003 1.91547 A31 1.90344 0.00000 0.00000 -0.00001 -0.00001 1.90343 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 -0.00002 -0.00002 1.92057 A34 1.92757 0.00000 0.00000 0.00002 0.00002 1.92759 A35 1.92814 0.00000 0.00000 0.00002 0.00002 1.92816 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 -0.00003 -0.00003 1.89522 A38 1.89180 0.00000 0.00000 0.00001 0.00001 1.89181 A39 1.98442 0.00000 0.00000 0.00003 0.00003 1.98445 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 -0.00003 -0.00003 2.15622 A42 1.92611 0.00000 0.00000 0.00001 0.00001 1.92612 A43 2.11165 0.00000 0.00000 -0.00001 -0.00001 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00002 0.00002 2.08167 A47 2.20847 0.00000 0.00000 -0.00002 -0.00002 2.20845 A48 2.11413 0.00000 0.00000 -0.00004 -0.00004 2.11409 A49 2.09037 0.00000 0.00000 0.00003 0.00003 2.09040 A50 2.07869 0.00000 0.00000 0.00001 0.00001 2.07870 A51 2.10674 0.00000 0.00000 0.00001 0.00001 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 -0.00001 -0.00001 2.07729 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08901 A55 2.10087 0.00000 0.00000 0.00001 0.00001 2.10087 A56 2.09326 0.00000 0.00000 -0.00001 0.00000 2.09325 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09474 A59 2.09618 0.00000 0.00000 -0.00001 -0.00001 2.09617 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 -0.00001 -0.00001 2.10591 A64 2.08381 0.00000 0.00000 0.00002 0.00002 2.08383 A65 2.09345 0.00000 0.00000 -0.00001 -0.00001 2.09344 A66 2.09806 0.00000 0.00000 0.00000 0.00001 2.09807 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 -0.00001 -0.00001 2.08755 A71 2.10223 0.00000 0.00000 0.00001 0.00000 2.10224 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07081 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00001 0.00001 2.09986 A77 2.11998 0.00000 0.00000 -0.00001 -0.00001 2.11997 A78 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0.00002 0.00001 0.00729 D86 3.13878 0.00000 0.00000 -0.00005 -0.00005 3.13873 D87 -3.11428 0.00000 0.00000 0.00002 0.00002 -3.11426 D88 0.01722 0.00000 0.00000 -0.00004 -0.00004 0.01718 D89 3.13985 0.00000 0.00000 -0.00012 -0.00012 3.13972 D90 0.00181 0.00000 0.00000 -0.00001 -0.00001 0.00180 D91 0.00831 0.00000 0.00000 -0.00006 -0.00006 0.00825 D92 -3.12973 0.00000 0.00000 0.00006 0.00006 -3.12968 D93 3.13979 0.00000 0.00000 0.00012 0.00012 3.13991 D94 0.00055 0.00000 0.00000 0.00008 0.00008 0.00063 D95 -0.00536 0.00000 0.00000 0.00001 0.00001 -0.00536 D96 3.13858 0.00000 0.00000 -0.00003 -0.00003 3.13855 D97 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D98 -3.13636 0.00000 0.00000 0.00001 0.00001 -3.13635 D99 3.13910 0.00000 0.00000 0.00003 0.00003 3.13913 D100 0.00286 0.00000 0.00000 0.00005 0.00005 0.00291 D101 -3.10715 0.00000 0.00000 0.00003 0.00003 -3.10713 D102 0.02516 0.00000 0.00000 -0.00002 -0.00002 0.02514 D103 0.00085 0.00000 0.00000 0.00003 0.00003 0.00088 D104 3.13316 0.00000 0.00000 -0.00001 -0.00001 3.13315 D105 -0.02554 0.00000 0.00000 -0.00002 -0.00002 -0.02556 D106 3.10528 0.00000 0.00000 -0.00006 -0.00006 3.10522 D107 -3.13267 0.00000 0.00000 -0.00002 -0.00002 -3.13269 D108 -0.00185 0.00000 0.00000 -0.00006 -0.00006 -0.00191 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D111 0.00824 0.00000 0.00000 0.00005 0.00005 0.00829 D112 -3.13151 0.00000 0.00000 0.00006 0.00006 -3.13145 D113 -3.14110 0.00000 0.00000 -0.00001 -0.00002 -3.14112 D114 -0.00087 0.00000 0.00000 -0.00003 -0.00003 -0.00090 D115 -0.00136 0.00000 0.00000 -0.00002 -0.00002 -0.00138 D116 3.13887 0.00000 0.00000 -0.00004 -0.00004 3.13884 D117 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00038 D118 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D119 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13982 D120 0.00108 0.00000 0.00000 0.00002 0.00002 0.00111 D121 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D122 0.00124 0.00000 0.00000 0.00005 0.00005 0.00129 D123 -0.00867 0.00000 0.00000 0.00000 -0.00001 -0.00868 D124 -3.13969 0.00000 0.00000 0.00004 0.00004 -3.13965 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000575 0.000006 NO RMS Displacement 0.000158 0.000004 NO Predicted change in Energy=-8.964511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989209 7.925964 6.668452 2 9 0 -2.028198 10.802534 2.837322 3 9 0 2.390860 9.503553 -0.018576 4 8 0 1.075401 8.397900 4.446858 5 7 0 1.120166 11.156039 5.091801 6 7 0 2.129713 10.893266 5.951740 7 7 0 2.734359 12.507031 4.485872 8 7 0 -0.506235 7.357936 6.483778 9 7 0 3.780576 4.283832 11.992098 10 6 0 3.069118 11.727879 5.548403 11 6 0 1.502250 12.113064 4.226090 12 6 0 -0.106745 10.393223 5.136770 13 6 0 -0.065825 9.168253 4.181979 14 6 0 -1.361320 8.310718 4.364310 15 6 0 -1.360291 7.093159 3.428891 16 6 0 -1.492465 7.854250 5.793691 17 6 0 -2.205923 7.240316 8.036244 18 6 0 -0.887100 7.011886 7.763664 19 6 0 2.993571 4.748721 11.278835 20 6 0 0.112580 6.436738 8.682826 21 6 0 -0.104956 6.412594 10.065307 22 6 0 0.834017 5.857519 10.919725 23 6 0 2.016618 5.322930 10.396737 24 6 0 2.249650 5.351275 9.017919 25 6 0 1.301704 5.905159 8.171664 26 6 0 0.050643 9.656817 2.740778 27 6 0 1.176366 9.341523 1.982315 28 6 0 1.295137 9.822159 0.688218 29 6 0 0.326840 10.619423 0.100311 30 6 0 -0.801817 10.940835 0.845936 31 6 0 -0.918519 10.458460 2.138020 32 1 0 4.028807 11.781233 6.042069 33 1 0 0.858494 12.484986 3.441895 34 1 0 0.939031 7.978504 5.313598 35 1 0 -2.220428 8.942436 4.126668 36 1 0 -2.753818 7.027545 8.941911 37 1 0 -1.006111 6.846908 10.484515 38 1 0 0.661154 5.844108 11.989732 39 1 0 3.168057 4.938877 8.615998 40 1 0 1.476563 5.924508 7.102457 41 1 0 1.956618 8.728795 2.413244 42 1 0 0.455962 10.978632 -0.913368 43 1 0 -1.591153 11.560818 0.437896 44 1 0 -0.943719 11.046103 4.885535 45 1 0 -0.221493 10.056456 6.167649 46 1 0 -0.473665 6.482476 3.610609 47 1 0 -2.250284 6.482083 3.596920 48 1 0 -1.354343 7.413584 2.384655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886281 0.000000 3 F 8.726411 5.419555 0.000000 4 O 4.656099 4.243253 4.784663 0.000000 5 N 5.459503 3.888423 5.519178 2.832894 0.000000 6 N 5.960026 5.195773 6.135484 3.098886 1.351936 7 N 7.649121 5.320242 5.424843 4.431548 2.190421 8 N 2.553805 5.241971 7.434879 2.780673 4.359859 9 N 9.350739 12.650899 13.169399 9.009671 10.095500 10 C 7.239640 5.847123 6.033151 4.034485 2.081802 11 C 6.608339 4.013755 5.061261 3.746116 1.345860 12 C 4.091700 3.024398 5.797166 2.419662 1.445414 13 C 4.033857 2.886154 4.877744 1.402142 2.487096 14 C 2.847302 2.997592 5.891638 2.439677 3.844850 15 C 3.720442 3.815168 5.636147 2.944690 5.042314 16 C 1.735105 4.209454 7.182121 2.950161 4.268525 17 C 1.718867 6.304742 9.546348 4.999078 5.921614 18 C 2.540450 6.319806 8.804355 4.095564 5.323718 19 C 8.194154 11.538022 12.272048 7.979461 9.101800 20 C 3.987053 7.603487 9.503173 4.766194 6.015189 21 C 4.706148 8.672612 10.838257 6.074673 6.981186 22 C 6.080201 9.898014 11.634592 6.957716 7.881681 23 C 6.762707 10.175036 11.229266 6.763312 7.935436 24 C 6.292429 9.285256 9.945833 5.617418 7.098270 25 C 4.975463 7.970428 9.011921 4.487666 6.090177 26 C 5.259579 2.375619 3.621345 2.354934 2.986446 27 C 6.427729 3.624200 2.346233 2.640946 3.600629 28 C 7.596998 4.077296 1.342265 4.025441 4.604497 29 C 7.835265 3.615379 2.349357 4.938419 5.082548 30 C 6.912005 2.342809 3.606431 4.791357 4.665587 31 C 5.588032 1.356022 4.063833 3.681353 3.656183 32 H 8.031687 6.922107 6.678481 4.765947 3.123151 33 H 6.782342 3.395460 4.817878 4.214413 2.134657 34 H 4.155653 4.786599 5.732858 0.972486 3.190413 35 H 2.843396 2.271416 6.225903 3.355820 4.122025 36 H 2.455847 7.214088 10.624907 6.061872 6.846574 37 H 4.433890 8.670133 11.353946 6.572030 7.222952 38 H 6.780508 10.751056 12.672129 7.974233 8.718300 39 H 7.115304 9.735329 9.797763 5.807390 7.434173 40 H 4.912973 7.366808 8.022132 3.651137 5.615930 41 H 6.573624 4.512094 2.588930 2.240897 3.710233 42 H 8.869722 4.502193 2.592362 5.981296 6.044393 43 H 7.347554 2.554065 4.505234 5.760758 5.401289 44 H 4.134984 2.330365 6.127738 3.358908 2.077078 45 H 3.528463 3.861592 6.737913 2.719167 2.041221 46 H 4.214502 4.655904 5.522987 2.601493 5.155233 47 H 3.473487 4.392335 6.613721 3.931022 5.953190 48 H 4.613701 3.484820 4.916302 3.335448 5.240020 6 7 8 9 10 6 N 0.000000 7 N 2.262433 0.000000 8 N 4.441829 6.403613 0.000000 9 N 9.104717 11.182978 7.626824 0.000000 10 C 1.319751 1.359453 5.723153 9.871231 0.000000 11 C 2.204425 1.319389 5.634041 11.260485 2.086134 12 C 2.432275 3.600517 3.344696 9.971531 3.469416 13 C 3.305769 4.368159 2.961332 9.982501 4.271612 14 C 4.623505 5.865015 2.476108 10.041815 5.719077 15 C 5.743318 6.869743 3.183057 10.375420 6.752231 16 C 4.730831 6.420654 1.301997 8.886680 5.989424 17 C 6.040442 8.046727 2.304978 7.760654 7.358915 18 C 5.239211 7.352244 1.379462 6.863609 6.542142 19 C 8.177996 10.315178 6.484537 1.159414 9.030626 20 C 5.602525 7.831769 2.463199 5.388921 6.823628 21 C 6.480092 8.736931 3.725862 4.831305 7.663512 22 C 7.191553 9.445728 4.870847 3.508373 8.264859 23 C 7.127372 9.330851 5.081072 2.595466 8.101696 24 C 6.334785 8.484058 4.247760 3.511254 7.305488 25 C 5.522216 7.695601 2.868478 4.834172 6.626411 26 C 4.020151 4.286187 4.427755 11.329973 4.613377 27 C 4.367278 4.326150 5.198936 11.513379 4.689796 28 C 5.435849 4.868477 6.550256 12.830751 5.513635 29 C 6.128993 5.347181 7.216645 13.909802 6.199231 30 C 5.887730 5.310992 6.686538 13.767749 6.141398 31 C 4.901554 4.801308 5.354329 12.542343 5.398461 32 H 2.098382 2.150379 6.350376 9.574731 1.080535 33 H 3.232475 2.146914 6.115732 12.202600 3.146020 34 H 3.212598 4.941244 1.960413 8.144159 4.318590 35 H 5.104933 6.114350 3.317388 10.935246 6.144861 36 H 6.908965 8.944336 3.347119 7.715563 8.216789 37 H 6.837577 9.056038 4.064102 5.635116 8.049632 38 H 8.006747 10.246982 5.828379 3.487873 9.050291 39 H 6.605390 8.632670 4.888623 3.493181 7.450536 40 H 5.141916 7.194315 2.523681 5.648795 6.215338 41 H 4.151608 4.379010 4.951176 10.716294 4.478993 42 H 7.066713 6.056309 8.291744 14.913901 7.010309 43 H 6.685278 5.999290 7.442711 14.673431 6.918332 44 H 3.256706 3.977724 4.043309 10.888090 4.123962 45 H 2.505002 4.191748 2.731855 9.124908 3.742357 46 H 5.631477 6.881334 3.003763 9.653080 6.619714 47 H 6.647412 7.870000 3.484648 10.567998 7.721574 48 H 6.080372 6.861180 4.186310 11.334271 6.941862 11 12 13 14 15 11 C 0.000000 12 C 2.525085 0.000000 13 C 3.336573 1.553658 0.000000 14 C 4.762035 2.550977 1.564263 0.000000 15 C 5.833447 3.921562 2.559062 1.535402 0.000000 16 C 5.437204 2.966168 2.521810 1.506219 2.487772 17 C 7.211900 4.770149 4.811686 3.916914 4.686625 18 C 6.651725 4.352351 4.260619 3.669803 4.361281 19 C 10.305280 8.899287 8.902670 8.914234 9.277615 20 C 7.349446 5.317555 5.267886 4.932927 5.495823 21 C 8.317147 6.335289 6.496825 6.138623 6.788303 22 C 9.186029 7.409467 7.560945 7.335609 7.902809 23 C 9.189526 7.608140 7.599099 7.531768 7.942803 24 C 8.321180 6.785069 6.581570 6.591926 6.877723 25 C 7.358387 5.597948 5.332495 5.232051 5.566997 26 C 3.216592 2.511542 1.526211 2.538007 3.006090 27 C 3.580805 3.564132 2.532111 3.629919 3.685424 28 C 4.219914 4.699043 3.806071 4.780677 4.691485 29 C 4.542532 5.060147 4.349723 5.134364 5.134237 30 C 4.255383 4.381126 3.848754 4.428262 4.667778 31 C 3.599704 3.107368 2.563101 3.124937 3.631358 32 H 3.129119 4.455213 5.201309 6.626675 7.605860 33 H 1.080605 2.860028 3.521762 4.816943 5.830521 34 H 4.312132 2.637382 1.925046 2.510604 3.102070 35 H 4.890920 2.755494 2.167110 1.092523 2.155586 36 H 8.137297 5.728340 5.870681 4.953788 5.686793 37 H 8.555242 6.479474 6.781943 6.302843 7.068799 38 H 10.014060 8.261186 8.517009 8.265690 8.884501 39 H 8.574099 7.251155 6.928646 7.068340 7.214773 40 H 6.824395 5.132270 4.629258 4.609233 4.786290 41 H 3.866023 3.800708 2.722466 3.871713 3.835196 42 H 5.366160 6.104385 5.432522 6.186611 6.103350 43 H 4.921842 5.064205 4.697781 5.102225 5.381386 44 H 2.748824 1.090824 2.189066 2.815741 4.233333 45 H 3.312186 1.090546 2.180831 2.756600 4.192706 46 H 5.998882 4.213994 2.776004 2.167595 1.091816 47 H 6.795978 4.718360 3.511362 2.173258 1.092583 48 H 5.799666 4.243688 2.823033 2.173461 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.432073 0.000000 18 C 2.226395 1.365933 0.000000 19 C 7.736642 6.614921 5.704205 0.000000 20 C 3.596193 2.537571 1.474793 4.229512 0.000000 21 C 4.717017 3.035833 2.503690 3.720483 1.399700 22 C 5.972911 4.412236 3.775650 2.453990 2.420678 23 C 6.317379 5.203668 4.268165 1.436053 2.793461 24 C 5.537504 4.938046 3.764305 2.455246 2.420245 25 C 4.154646 3.755586 2.486398 3.722133 1.399242 26 C 3.866615 6.242878 5.753643 10.278553 6.758749 27 C 4.884797 7.246034 6.565752 10.527172 7.380127 28 C 6.140786 8.539135 7.919705 11.865312 8.762036 29 C 6.585639 8.989565 8.556573 12.904883 9.549886 30 C 5.872332 8.207672 7.956058 12.711908 9.085144 31 C 4.524959 6.841265 6.597554 11.465603 7.750606 32 H 6.779921 7.966714 7.062344 8.829023 7.132605 33 H 5.701024 7.616118 7.188853 11.217218 8.037726 34 H 2.481552 4.224743 3.204984 7.087784 3.796282 35 H 2.119680 4.264060 4.328108 9.794208 5.699124 36 H 3.490808 1.079673 2.207521 6.609595 2.938098 37 H 4.822355 2.754696 2.728446 4.585934 2.160046 38 H 6.860733 5.079330 4.649779 2.673091 3.404082 39 H 6.179424 5.874725 4.633373 2.675314 3.403526 40 H 3.775168 4.020449 2.684490 4.596295 2.149510 41 H 4.907996 7.152653 6.297738 9.773176 6.925435 42 H 7.651325 10.057643 9.634820 13.924836 10.622318 43 H 6.514057 8.762395 8.651898 13.599644 9.855850 44 H 3.363599 5.099426 4.955980 9.799671 6.064770 45 H 2.570005 3.919216 3.501386 8.039460 4.420416 46 H 2.772286 4.812617 4.207026 8.592400 5.106188 47 H 2.698692 4.503829 4.415961 9.461204 5.608174 48 H 3.440174 5.718013 5.414186 10.252429 6.540111 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407964 1.399231 0.000000 24 C 2.787040 2.424287 1.398659 0.000000 25 C 2.412896 2.787981 2.408536 1.386195 0.000000 26 C 8.012361 9.052266 9.014508 7.923120 6.718230 27 C 8.692248 9.598583 9.362565 8.159274 7.080420 28 C 10.075475 10.982474 10.724689 9.501780 8.446591 29 C 10.825202 11.831850 11.701478 10.534435 9.397946 30 C 10.295017 11.401634 11.433383 10.360306 9.135049 31 C 8.937158 10.067690 10.158499 9.135297 7.878248 32 H 7.880148 8.311955 8.044981 7.305166 6.819128 33 H 9.037243 9.992089 10.050181 9.160633 8.115496 34 H 5.110843 5.994853 5.835372 4.726738 3.549483 35 H 6.792845 8.061759 8.388513 7.536735 6.163802 36 H 2.942219 4.260665 5.270607 5.277344 4.277884 37 H 1.084641 2.134097 3.386312 3.871409 3.400321 38 H 2.147909 1.083963 2.155584 3.405565 3.871908 39 H 3.871040 3.405702 2.155073 1.084013 2.148117 40 H 3.393805 3.871549 3.392026 2.143655 1.083584 41 H 8.256449 9.047910 8.679844 7.423964 6.446800 42 H 11.903555 12.899256 12.741314 11.554866 10.439981 43 H 11.018168 12.176937 12.292509 11.266188 10.008310 44 H 7.000212 8.154336 8.478895 7.726919 6.501529 45 H 5.336951 6.428639 6.730572 6.030698 4.854840 46 H 6.465598 7.451428 7.321038 6.159145 4.928332 47 H 6.815225 7.970349 8.110956 7.135500 5.820459 48 H 7.845723 8.947496 8.940228 7.825732 6.543654 26 27 28 29 30 26 C 0.000000 27 C 1.393532 0.000000 28 C 2.406056 1.385570 0.000000 29 C 2.823997 2.428304 1.385231 0.000000 30 C 2.442501 2.786102 2.381917 1.390370 0.000000 31 C 1.394712 2.379146 2.721595 2.393551 1.384119 32 H 5.589048 5.529033 6.322550 7.096397 7.144298 33 H 3.023695 3.480342 3.855391 3.863828 3.446744 34 H 3.197714 3.607160 4.991996 5.876019 5.636130 35 H 2.754777 4.036798 4.995603 5.050982 4.095028 36 H 7.296035 8.320867 9.608713 10.028257 9.201573 37 H 8.305287 9.125444 10.493584 11.128357 10.473976 38 H 10.022606 10.613471 11.997960 12.816931 12.341033 39 H 8.154474 8.207063 9.497577 10.623467 10.590432 40 H 5.915034 6.162951 7.507800 8.508474 8.336582 41 H 2.145052 1.081632 2.146792 3.402986 3.867627 42 H 3.906950 3.403540 2.146327 1.083166 2.163004 43 H 3.409395 3.869065 3.378797 2.163073 1.083479 44 H 2.742053 3.978573 4.912025 4.969381 4.043461 45 H 3.460812 4.470142 5.690275 6.118022 5.425821 46 H 3.332859 3.680774 4.777292 5.484281 5.256240 47 H 4.013251 4.746081 5.673330 5.998786 5.435664 48 H 2.670750 3.206761 3.962181 4.280422 3.887729 31 32 33 34 35 31 C 0.000000 32 H 6.439516 0.000000 33 H 2.994106 4.160175 0.000000 34 H 4.436775 4.953598 4.880383 0.000000 35 H 2.819223 7.126041 4.743241 3.510007 0.000000 36 H 7.837884 8.775571 8.548838 5.263659 5.209402 37 H 9.094777 8.332665 9.212121 5.639368 6.803530 38 H 10.992899 9.053466 10.826159 7.014529 8.929217 39 H 9.440874 7.360967 9.436588 5.011361 8.075787 40 H 7.137140 6.476079 7.538010 2.776302 5.624139 41 H 3.366586 5.174912 4.046353 3.163934 4.519865 42 H 3.386849 7.860502 4.625954 6.928869 6.058970 43 H 2.134959 7.939729 3.984830 6.557993 4.567160 44 H 2.809768 5.157906 2.720744 3.624659 2.575128 45 H 4.109180 4.588647 3.807081 2.528657 3.066331 46 H 4.263199 7.366212 6.150873 2.670952 3.060866 47 H 4.439996 8.572440 6.761907 3.918927 2.516915 48 H 3.085781 7.837815 5.633252 3.762633 2.474288 36 37 38 39 40 36 H 0.000000 37 H 2.338106 0.000000 38 H 4.727766 2.459890 0.000000 39 H 6.287874 4.955363 4.299545 0.000000 40 H 4.743038 4.295674 4.955483 2.474556 0.000000 41 H 8.228363 8.801403 10.085076 7.369208 5.484815 42 H 11.092353 12.211492 13.888679 11.603573 9.530962 43 H 9.706731 11.112956 13.084287 11.549093 9.251769 44 H 5.989946 6.998980 8.950195 8.253561 6.083029 45 H 4.825298 5.436190 7.240138 6.608561 4.564017 46 H 5.824001 6.904122 8.479683 6.379558 4.038282 47 H 5.396295 7.008568 8.906333 7.545267 5.146753 48 H 6.716038 8.127123 9.938963 8.087392 5.699915 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950660 2.521019 0.000000 44 H 4.460280 5.965814 4.523892 0.000000 45 H 4.538988 7.172876 6.080226 1.773366 0.000000 46 H 3.519362 6.445618 6.091342 4.761626 4.401748 47 H 4.913943 6.919929 6.017262 4.919139 4.847761 48 H 3.562733 5.183023 4.587537 4.429245 4.751755 46 47 48 46 H 0.000000 47 H 1.776672 0.000000 48 H 1.773561 1.772002 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327732 0.0729481 0.0654656 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5783894648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5359385578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000177 0.000013 0.000005 Rot= 1.000000 0.000000 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 3434 127. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2957 903. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714748 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 0.000000079 0.000005439 0.000000634 2 9 -0.000001126 0.000001931 -0.000000016 3 9 -0.000001343 0.000001993 0.000000777 4 8 -0.000013978 0.000002108 -0.000000122 5 7 0.000007623 0.000005408 0.000008920 6 7 -0.000002195 -0.000012463 -0.000003584 7 7 -0.000009127 -0.000009296 -0.000009165 8 7 -0.000001852 0.000007403 0.000010376 9 7 0.000009822 -0.000007897 0.000006238 10 6 -0.000007774 0.000006396 0.000005631 11 6 0.000002464 0.000007891 -0.000002687 12 6 0.000005581 0.000003777 0.000001792 13 6 0.000001921 -0.000007057 0.000000683 14 6 0.000002921 0.000006734 -0.000002742 15 6 0.000005046 -0.000005646 -0.000001528 16 6 0.000004235 -0.000008126 -0.000013514 17 6 0.000004689 -0.000003908 0.000003655 18 6 0.000000289 -0.000005582 -0.000001163 19 6 -0.000016621 0.000003190 -0.000011639 20 6 -0.000007247 -0.000001029 -0.000004679 21 6 0.000001636 -0.000002633 0.000004750 22 6 0.000009414 -0.000000644 -0.000000914 23 6 0.000001942 0.000004554 -0.000006595 24 6 -0.000001494 0.000001655 0.000006478 25 6 0.000000531 -0.000005006 0.000003512 26 6 0.000004149 -0.000001260 -0.000009039 27 6 -0.000003179 0.000003442 0.000005061 28 6 0.000004812 -0.000003357 0.000001879 29 6 -0.000003985 0.000003946 0.000001453 30 6 -0.000005728 -0.000001249 0.000007760 31 6 0.000008608 0.000002886 -0.000003764 32 1 0.000001954 -0.000001166 0.000003871 33 1 0.000000393 -0.000000795 0.000003330 34 1 -0.000002032 0.000004311 -0.000004969 35 1 0.000003010 0.000001733 0.000001885 36 1 -0.000000197 -0.000000325 0.000000788 37 1 -0.000000103 -0.000001587 -0.000000216 38 1 -0.000000836 -0.000002890 -0.000002068 39 1 -0.000001881 -0.000001382 -0.000000210 40 1 -0.000001424 0.000000486 -0.000002675 41 1 -0.000000720 -0.000000722 -0.000001099 42 1 0.000001087 0.000001366 -0.000003493 43 1 0.000000922 0.000001201 0.000000273 44 1 0.000004475 0.000002754 0.000000520 45 1 0.000001919 0.000000624 0.000004414 46 1 -0.000002169 -0.000000946 -0.000000035 47 1 -0.000002435 0.000001067 -0.000000134 48 1 -0.000002076 0.000002671 0.000001368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016621 RMS 0.000004850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017280 RMS 0.000003292 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 28 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 DE= 7.57D-09 DEPred=-8.96D-11 R=-8.44D+01 Trust test=-8.44D+01 RLast= 7.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 -1 Eigenvalues --- 0.00000 0.00065 0.00229 0.00306 0.00407 Eigenvalues --- 0.00444 0.00739 0.00806 0.00936 0.01314 Eigenvalues --- 0.01382 0.01460 0.01698 0.01762 0.01926 Eigenvalues --- 0.01956 0.02047 0.02072 0.02116 0.02143 Eigenvalues --- 0.02154 0.02175 0.02181 0.02222 0.02229 Eigenvalues --- 0.02266 0.02347 0.02468 0.02564 0.02588 Eigenvalues --- 0.02712 0.03020 0.03044 0.03263 0.03960 Eigenvalues --- 0.04256 0.04378 0.04758 0.04962 0.05257 Eigenvalues --- 0.05515 0.05629 0.05784 0.06399 0.06629 Eigenvalues --- 0.07076 0.07929 0.08097 0.08743 0.09250 Eigenvalues --- 0.10979 0.11702 0.13105 0.13865 0.14215 Eigenvalues --- 0.14654 0.14806 0.14996 0.15261 0.15545 Eigenvalues --- 0.15600 0.15878 0.15988 0.16126 0.16334 Eigenvalues --- 0.17129 0.17930 0.18688 0.19279 0.19734 Eigenvalues --- 0.20421 0.20651 0.21125 0.21602 0.21932 Eigenvalues --- 0.22061 0.22782 0.22915 0.23462 0.23590 Eigenvalues --- 0.24165 0.24759 0.24850 0.25567 0.26081 Eigenvalues --- 0.26506 0.27048 0.28462 0.29442 0.30277 Eigenvalues --- 0.30691 0.31782 0.32002 0.33354 0.33908 Eigenvalues --- 0.34200 0.34456 0.34624 0.34938 0.35089 Eigenvalues --- 0.35348 0.35477 0.35546 0.35592 0.35682 Eigenvalues --- 0.35711 0.35945 0.36233 0.36303 0.36668 Eigenvalues --- 0.37329 0.38084 0.38316 0.39657 0.40565 Eigenvalues --- 0.42055 0.42099 0.42967 0.43684 0.44777 Eigenvalues --- 0.45248 0.45845 0.46298 0.47271 0.47744 Eigenvalues --- 0.48327 0.49998 0.50150 0.50504 0.50783 Eigenvalues --- 0.52423 0.52851 0.53892 0.55436 0.58662 Eigenvalues --- 0.62287 0.65631 1.27956 Eigenvalue 1 is 4.62D-06 Eigenvector: D63 D38 D67 D61 D15 1 0.22967 -0.20735 0.19654 -0.19430 0.19336 D36 D60 D16 D58 D57 1 -0.18870 -0.18826 0.18486 -0.18076 -0.17471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 126 125 124 123 122 RFO step: Lambda=-5.06519901D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00656 0.81922 0.08390 0.00168 0.08863 Iteration 1 RMS(Cart)= 0.00015917 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 3.27887 0.00000 0.00002 0.00000 0.00002 3.27890 R2 3.24819 0.00001 0.00002 0.00000 0.00002 3.24821 R3 2.56251 0.00000 0.00001 0.00000 0.00000 2.56251 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64966 -0.00002 -0.00004 0.00000 -0.00004 2.64963 R6 1.83773 -0.00001 -0.00001 0.00000 -0.00001 1.83772 R7 2.55479 -0.00001 -0.00002 0.00000 -0.00002 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54330 R9 2.73144 -0.00001 -0.00002 0.00000 -0.00002 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56899 0.00001 0.00001 0.00000 0.00001 2.56901 R12 2.49328 -0.00001 -0.00002 0.00001 -0.00002 2.49327 R13 2.46042 0.00000 0.00000 -0.00001 -0.00001 2.46041 R14 2.60681 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00001 0.00001 0.00000 0.00001 2.19099 R16 2.04192 0.00000 0.00001 0.00000 0.00001 2.04192 R17 2.04205 0.00000 -0.00001 0.00000 -0.00001 2.04204 R18 2.93599 0.00001 0.00003 -0.00001 0.00002 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06083 0.00000 0.00001 0.00000 0.00001 2.06084 R21 2.95603 -0.00001 -0.00002 0.00000 -0.00002 2.95601 R22 2.88412 0.00000 0.00001 -0.00001 0.00001 2.88413 R23 2.90149 0.00000 0.00001 0.00000 0.00002 2.90151 R24 2.84634 0.00000 0.00001 -0.00001 0.00001 2.84635 R25 2.06457 0.00000 0.00000 0.00000 -0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00001 0.00000 0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58124 0.00000 -0.00001 0.00000 -0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78696 0.00000 -0.00001 0.00000 -0.00001 2.78695 R32 2.71375 -0.00001 -0.00001 0.00000 -0.00001 2.71373 R33 2.64505 0.00000 0.00001 0.00000 0.00001 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64416 -0.00001 -0.00001 0.00000 -0.00002 2.64415 R38 2.04839 0.00000 0.00000 0.00000 -0.00001 2.04839 R39 2.64308 -0.00001 -0.00002 0.00000 -0.00002 2.64306 R40 2.61953 0.00000 -0.00001 0.00000 -0.00001 2.61952 R41 2.04849 0.00000 0.00000 0.00000 -0.00001 2.04848 R42 2.04768 0.00000 0.00001 0.00000 0.00001 2.04768 R43 2.63339 -0.00001 -0.00001 -0.00001 -0.00002 2.63337 R44 2.63562 0.00000 -0.00001 -0.00001 -0.00001 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00000 0.00001 0.00000 0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00001 2.62743 R49 2.04689 0.00000 0.00001 0.00000 0.00001 2.04690 R50 2.61561 -0.00001 -0.00001 0.00000 -0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56239 0.00000 0.00001 0.00000 0.00001 1.56240 A2 1.86625 -0.00001 -0.00001 0.00000 -0.00001 1.86624 A3 1.91279 0.00001 0.00002 0.00000 0.00002 1.91282 A4 2.10771 0.00000 0.00002 0.00000 0.00001 2.10773 A5 2.26045 -0.00001 -0.00004 0.00001 -0.00003 2.26042 A6 1.78669 -0.00001 -0.00002 0.00000 -0.00001 1.78668 A7 1.78514 0.00000 0.00001 0.00000 0.00000 1.78515 A8 1.95870 0.00001 0.00003 0.00000 0.00002 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12210 0.00000 -0.00001 0.00000 -0.00001 2.12209 A11 2.15016 0.00000 0.00001 0.00000 0.00001 2.15017 A12 1.92921 0.00000 -0.00001 0.00000 -0.00001 1.92920 A13 2.14410 0.00000 -0.00001 0.00000 -0.00001 2.14409 A14 2.20986 0.00000 0.00002 0.00000 0.00002 2.20988 A15 1.95479 0.00001 0.00003 0.00000 0.00003 1.95482 A16 1.90526 -0.00001 -0.00005 0.00000 -0.00005 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91794 0.00000 0.00001 0.00000 0.00001 1.91795 A20 1.89843 0.00000 0.00001 0.00000 0.00001 1.89844 A21 1.91614 0.00000 0.00001 -0.00001 0.00001 1.91615 A22 1.92929 0.00000 -0.00002 0.00000 -0.00002 1.92927 A23 1.86727 0.00000 -0.00002 0.00000 -0.00001 1.86726 A24 1.91642 0.00000 -0.00002 0.00000 -0.00002 1.91640 A25 1.90703 0.00000 0.00002 0.00000 0.00002 1.90705 A26 1.92704 0.00000 0.00002 0.00000 0.00003 1.92707 A27 1.94245 0.00000 0.00003 0.00001 0.00004 1.94248 A28 1.92715 0.00000 0.00000 -0.00001 0.00000 1.92715 A29 1.88484 0.00000 -0.00001 0.00000 -0.00001 1.88483 A30 1.91547 0.00000 -0.00003 0.00000 -0.00003 1.91545 A31 1.90343 0.00000 0.00001 0.00000 0.00001 1.90343 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92057 0.00000 0.00002 0.00000 0.00003 1.92060 A34 1.92759 0.00000 -0.00002 0.00000 -0.00002 1.92757 A35 1.92816 0.00000 -0.00002 0.00000 -0.00002 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89522 0.00000 0.00003 0.00000 0.00003 1.89525 A38 1.89181 0.00000 -0.00001 0.00000 -0.00001 1.89180 A39 1.98445 -0.00001 -0.00003 0.00000 -0.00002 1.98443 A40 2.14244 0.00000 0.00000 0.00000 -0.00001 2.14244 A41 2.15622 0.00001 0.00003 0.00000 0.00003 2.15625 A42 1.92612 0.00000 -0.00001 0.00000 -0.00001 1.92611 A43 2.11165 0.00000 0.00001 0.00000 0.00001 2.11166 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08167 0.00000 -0.00002 0.00000 -0.00002 2.08165 A47 2.20845 0.00000 0.00002 0.00000 0.00002 2.20847 A48 2.11409 0.00001 0.00004 0.00000 0.00004 2.11413 A49 2.09040 -0.00001 -0.00003 0.00000 -0.00003 2.09037 A50 2.07870 0.00000 -0.00001 0.00000 -0.00001 2.07869 A51 2.10674 0.00000 -0.00001 0.00000 -0.00001 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07729 0.00000 0.00001 0.00000 0.00001 2.07731 A54 2.08901 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 -0.00001 0.00000 -0.00001 2.10086 A56 2.09325 0.00000 0.00000 0.00000 0.00001 2.09326 A57 2.09227 0.00000 0.00000 0.00000 -0.00001 2.09226 A58 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A59 2.09617 0.00000 0.00001 0.00000 0.00001 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00001 0.00000 0.00001 2.10591 A64 2.08383 0.00000 -0.00002 0.00000 -0.00002 2.08381 A65 2.09344 0.00000 0.00001 0.00000 0.00002 2.09345 A66 2.09807 0.00000 -0.00001 0.00000 -0.00001 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08755 0.00000 0.00001 0.00000 0.00001 2.08756 A71 2.10224 0.00000 0.00000 0.00000 -0.00001 2.10223 A72 2.07081 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.09986 0.00000 -0.00001 0.00000 -0.00001 2.09985 A77 2.11997 0.00000 0.00001 0.00000 0.00002 2.11998 A78 2.08117 0.00000 -0.00001 0.00000 -0.00001 2.08116 A79 2.11964 0.00000 -0.00001 0.00000 -0.00001 2.11964 A80 2.08238 0.00000 0.00001 0.00000 0.00002 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 -0.00001 0.00000 -0.00001 2.05101 A83 2.14738 0.00000 0.00001 0.00000 0.00001 2.14739 A84 3.14021 0.00000 0.00003 0.00000 0.00003 3.14025 A85 3.14356 0.00000 0.00002 0.00001 0.00002 3.14359 D1 -0.00044 0.00000 -0.00007 0.00000 -0.00006 -0.00050 D2 3.12894 0.00000 0.00000 0.00002 0.00002 3.12895 D3 0.00832 0.00000 0.00003 0.00000 0.00003 0.00835 D4 -3.11073 0.00000 0.00001 -0.00001 0.00000 -3.11073 D5 1.21928 0.00000 -0.00007 -0.00002 -0.00009 1.21919 D6 -0.89753 0.00000 -0.00004 -0.00001 -0.00005 -0.89758 D7 -2.99641 0.00000 -0.00005 -0.00002 -0.00007 -2.99648 D8 0.00636 0.00000 0.00005 -0.00001 0.00003 0.00640 D9 3.08275 0.00000 0.00008 0.00001 0.00008 3.08283 D10 -0.00808 0.00000 0.00000 0.00001 0.00001 -0.00807 D11 3.13788 0.00000 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0.00000 -0.00004 0.00000 -0.00004 -0.03449 D49 -3.14056 0.00000 -0.00003 0.00000 -0.00003 -3.14059 D50 2.03897 0.00000 -0.00002 -0.00001 -0.00003 2.03894 D51 -1.06714 0.00000 -0.00002 0.00000 -0.00002 -1.06715 D52 -2.13477 0.00000 -0.00001 -0.00001 -0.00002 -2.13479 D53 1.04231 0.00000 -0.00001 0.00000 -0.00001 1.04230 D54 1.00268 0.00000 0.00011 0.00002 0.00013 1.00281 D55 3.10050 0.00000 0.00012 0.00002 0.00014 3.10064 D56 -1.08987 0.00000 0.00008 0.00002 0.00010 -1.08978 D57 -1.13588 0.00000 0.00011 0.00002 0.00013 -1.13575 D58 0.96195 0.00000 0.00011 0.00002 0.00013 0.96208 D59 3.05475 0.00000 0.00007 0.00002 0.00009 3.05485 D60 3.08031 0.00000 0.00012 0.00002 0.00014 3.08046 D61 -1.10504 0.00000 0.00013 0.00002 0.00015 -1.10489 D62 0.98777 0.00000 0.00009 0.00002 0.00011 0.98787 D63 2.36422 0.00000 0.00004 -0.00002 0.00002 2.36424 D64 -0.79080 0.00000 0.00011 -0.00001 0.00011 -0.79069 D65 -1.77136 0.00000 0.00006 -0.00001 0.00005 -1.77131 D66 1.35680 0.00000 0.00014 0.00000 0.00014 1.35694 D67 0.30432 0.00000 0.00005 -0.00001 0.00004 0.30436 D68 -2.85070 0.00000 0.00013 0.00000 0.00013 -2.85057 D69 -0.01446 0.00000 0.00001 0.00000 0.00001 -0.01444 D70 3.13946 0.00000 -0.00005 -0.00001 -0.00006 3.13940 D71 3.10240 0.00000 0.00003 0.00001 0.00004 3.10244 D72 -0.02688 0.00000 -0.00003 0.00000 -0.00003 -0.02691 D73 2.83053 0.00000 -0.00018 0.00000 -0.00017 2.83036 D74 -0.31019 0.00000 -0.00011 0.00001 -0.00011 -0.31029 D75 -0.32395 0.00000 -0.00011 0.00001 -0.00010 -0.32404 D76 2.81852 0.00000 -0.00005 0.00002 -0.00003 2.81849 D77 3.12980 0.00000 0.00008 0.00001 0.00009 3.12989 D78 -0.03209 0.00000 0.00009 0.00000 0.00009 -0.03199 D79 -0.01266 0.00000 0.00002 0.00000 0.00002 -0.01264 D80 3.10864 0.00000 0.00003 0.00000 0.00003 3.10866 D81 -3.13340 0.00000 -0.00008 0.00000 -0.00008 -3.13348 D82 0.00285 0.00000 -0.00006 0.00000 -0.00006 0.00278 D83 0.00905 0.00000 -0.00002 0.00000 -0.00002 0.00903 D84 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D85 0.00729 0.00000 -0.00002 0.00000 -0.00002 0.00727 D86 3.13873 0.00000 0.00005 0.00000 0.00005 3.13878 D87 -3.11426 0.00000 -0.00002 0.00000 -0.00002 -3.11428 D88 0.01718 0.00000 0.00004 0.00001 0.00005 0.01723 D89 3.13972 0.00000 0.00012 0.00001 0.00013 3.13986 D90 0.00180 0.00000 0.00001 0.00000 0.00001 0.00181 D91 0.00825 0.00000 0.00006 0.00000 0.00006 0.00831 D92 -3.12968 0.00000 -0.00006 -0.00001 -0.00006 -3.12974 D93 3.13991 0.00000 -0.00012 -0.00001 -0.00013 3.13978 D94 0.00063 0.00000 -0.00008 -0.00001 -0.00009 0.00054 D95 -0.00536 0.00000 -0.00001 0.00000 -0.00001 -0.00536 D96 3.13855 0.00000 0.00003 0.00000 0.00003 3.13858 D97 -0.00014 0.00000 0.00001 0.00000 0.00001 -0.00013 D98 -3.13635 0.00000 -0.00001 0.00000 -0.00001 -3.13637 D99 3.13913 0.00000 -0.00003 0.00000 -0.00003 3.13910 D100 0.00291 0.00000 -0.00005 0.00000 -0.00005 0.00286 D101 -3.10713 0.00000 -0.00003 0.00000 -0.00003 -3.10715 D102 0.02514 0.00000 0.00002 0.00000 0.00002 0.02516 D103 0.00088 0.00000 -0.00003 0.00000 -0.00003 0.00085 D104 3.13315 0.00000 0.00002 0.00000 0.00001 3.13316 D105 -0.02556 0.00000 0.00002 0.00000 0.00001 -0.02555 D106 3.10522 0.00000 0.00006 0.00000 0.00006 3.10528 D107 -3.13269 0.00000 0.00002 0.00000 0.00002 -3.13267 D108 -0.00191 0.00000 0.00006 0.00000 0.00007 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00074 0.00000 -0.00001 0.00000 -0.00001 0.00073 D111 0.00829 0.00000 -0.00005 0.00000 -0.00005 0.00824 D112 -3.13145 0.00000 -0.00006 0.00000 -0.00006 -3.13151 D113 -3.14112 0.00000 0.00002 0.00000 0.00002 -3.14110 D114 -0.00090 0.00000 0.00003 0.00000 0.00003 -0.00087 D115 -0.00138 0.00000 0.00002 0.00000 0.00003 -0.00136 D116 3.13884 0.00000 0.00004 0.00000 0.00004 3.13887 D117 0.00038 0.00000 0.00001 0.00000 0.00001 0.00038 D118 3.14131 0.00000 -0.00001 0.00000 -0.00001 3.14130 D119 -3.13982 0.00000 -0.00001 0.00000 -0.00001 -3.13983 D120 0.00111 0.00000 -0.00002 0.00000 -0.00003 0.00108 D121 3.13227 0.00000 -0.00001 0.00000 -0.00001 3.13226 D122 0.00129 0.00000 -0.00005 0.00000 -0.00005 0.00124 D123 -0.00868 0.00000 0.00001 0.00000 0.00001 -0.00867 D124 -3.13965 0.00000 -0.00004 0.00000 -0.00003 -3.13969 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000585 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-7.479753D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989269 7.925957 6.668457 2 9 0 -2.028057 10.802600 2.837270 3 9 0 2.391059 9.503410 -0.018421 4 8 0 1.075307 8.397779 4.446904 5 7 0 1.120143 11.156028 5.091842 6 7 0 2.129766 10.893231 5.951664 7 7 0 2.734151 12.507216 4.485923 8 7 0 -0.506309 7.357922 6.483796 9 7 0 3.780750 4.283870 11.991861 10 6 0 3.069052 11.728005 5.548373 11 6 0 1.502057 12.113187 4.226207 12 6 0 -0.106726 10.393163 5.136837 13 6 0 -0.065841 9.168207 4.182006 14 6 0 -1.361374 8.310746 4.364314 15 6 0 -1.360474 7.093198 3.428866 16 6 0 -1.492522 7.854220 5.793681 17 6 0 -2.206007 7.240242 8.036242 18 6 0 -0.887188 7.011812 7.763660 19 6 0 2.993710 4.748822 11.278669 20 6 0 0.112515 6.436686 8.682807 21 6 0 -0.104898 6.412641 10.065314 22 6 0 0.834181 5.857668 10.919684 23 6 0 2.016737 5.323069 10.396630 24 6 0 2.249642 5.351303 9.017800 25 6 0 1.301605 5.905087 8.171587 26 6 0 0.050721 9.656776 2.740811 27 6 0 1.176465 9.341439 1.982416 28 6 0 1.295311 9.822051 0.688318 29 6 0 0.327052 10.619324 0.100344 30 6 0 -0.801625 10.940791 0.845921 31 6 0 -0.918367 10.458465 2.138012 32 1 0 4.028766 11.781399 6.041997 33 1 0 0.858188 12.485131 3.442121 34 1 0 0.938898 7.978434 5.313659 35 1 0 -2.220436 8.942537 4.126724 36 1 0 -2.753904 7.027460 8.941909 37 1 0 -1.006036 6.846950 10.484566 38 1 0 0.661390 5.844289 11.989700 39 1 0 3.168007 4.938868 8.615829 40 1 0 1.476357 5.924369 7.102358 41 1 0 1.956664 8.728663 2.413370 42 1 0 0.456228 10.978479 -0.913355 43 1 0 -1.590922 11.560790 0.437831 44 1 0 -0.943703 11.046053 4.885642 45 1 0 -0.221428 10.056377 6.167718 46 1 0 -0.473973 6.482347 3.610617 47 1 0 -2.250594 6.482281 3.596829 48 1 0 -1.354431 7.413664 2.384645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886409 0.000000 3 F 8.726433 5.419544 0.000000 4 O 4.656038 4.243224 4.784637 0.000000 5 N 5.459518 3.888337 5.519164 2.833001 0.000000 6 N 5.960120 5.195686 6.135291 3.098947 1.351923 7 N 7.649113 5.320000 5.424913 4.431790 2.190404 8 N 2.553792 5.242011 7.434830 2.780601 4.359873 9 N 9.350753 12.650795 13.168968 9.009442 10.095329 10 C 7.239710 5.846963 6.033051 4.034682 2.081784 11 C 6.608289 4.013538 5.061436 3.746343 1.345858 12 C 4.091701 3.024427 5.797178 2.419663 1.445405 13 C 4.033863 2.886148 4.877736 1.402123 2.487125 14 C 2.847311 2.997610 5.891652 2.439633 3.844847 15 C 3.720405 3.815142 5.636214 2.944717 5.042374 16 C 1.735117 4.209526 7.182100 2.950087 4.268552 17 C 1.718878 6.304869 9.546337 4.999026 5.921668 18 C 2.540448 6.319887 8.804303 4.095505 5.323769 19 C 8.194162 11.537920 12.271656 7.979234 9.101614 20 C 3.987053 7.603522 9.503048 4.766102 6.015192 21 C 4.706205 8.672653 10.838098 6.074553 6.981109 22 C 6.080257 9.897989 11.634322 6.957528 7.881507 23 C 6.762721 10.174946 11.228920 6.763089 7.935242 24 C 6.292412 9.285165 9.945516 5.617221 7.098151 25 C 4.975431 7.970396 9.011719 4.487537 6.090168 26 C 5.259627 2.375612 3.621335 2.354911 2.986431 27 C 6.427745 3.624186 2.346236 2.640914 3.600616 28 C 7.597030 4.077284 1.342265 4.025409 4.604477 29 C 7.835326 3.615369 2.349360 4.938394 5.082529 30 C 6.912086 2.342798 3.606436 4.791331 4.665550 31 C 5.588127 1.356024 4.063820 3.681323 3.656122 32 H 8.031793 6.921953 6.678322 4.766144 3.123135 33 H 6.782200 3.395169 4.818268 4.214639 2.134646 34 H 4.155566 4.786568 5.732835 0.972482 3.190479 35 H 2.843405 2.271460 6.225968 3.355770 4.121948 36 H 2.455865 7.214232 10.624899 6.061823 6.846629 37 H 4.433977 8.670226 11.353844 6.571942 7.222899 38 H 6.780581 10.751044 12.671855 7.974047 8.718112 39 H 7.115265 9.735203 9.797396 5.807185 7.434065 40 H 4.912885 7.366751 8.021952 3.651032 5.615988 41 H 6.573610 4.512084 2.588927 2.240878 3.710267 42 H 8.869792 4.502198 2.592355 5.981274 6.044393 43 H 7.347659 2.554065 4.505236 5.760736 5.401251 44 H 4.134945 2.330434 6.127824 3.358906 2.077034 45 H 3.528509 3.861689 6.737892 2.719131 2.041214 46 H 4.214394 4.655945 5.523146 2.601638 5.155437 47 H 3.473434 4.392221 6.613788 3.931078 5.953221 48 H 4.613695 3.484757 4.916346 3.335419 5.240012 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441899 6.403695 0.000000 9 N 9.104581 11.182929 7.626759 0.000000 10 C 1.319753 1.359459 5.723272 9.871180 0.000000 11 C 2.204430 1.319381 5.634074 11.260375 2.086136 12 C 2.432264 3.600485 3.344646 9.971323 3.469399 13 C 3.305766 4.368215 2.961314 9.982326 4.271660 14 C 4.623523 5.865021 2.476129 10.041745 5.719119 15 C 5.743390 6.869855 3.183124 10.375422 6.752366 16 C 4.730911 6.420699 1.301994 8.886632 5.989520 17 C 6.040590 8.046797 2.304975 7.760690 7.359059 18 C 5.239347 7.352355 1.379461 6.863599 6.542309 19 C 8.177845 10.315108 6.484469 1.159420 9.030557 20 C 5.602610 7.831867 2.463182 5.388915 6.823770 21 C 6.480088 8.736913 3.725850 4.831305 7.663538 22 C 7.191430 9.445616 4.870809 3.508372 8.264774 23 C 7.127216 9.330761 5.081009 2.595465 8.101615 24 C 6.334709 8.484088 4.247701 3.511231 7.305524 25 C 5.522273 7.695740 2.868435 4.834149 6.626575 26 C 4.020053 4.286166 4.427748 11.329747 4.613320 27 C 4.367123 4.326207 5.198893 11.513049 4.689737 28 C 5.435674 4.868488 6.550216 12.830391 5.513525 29 C 6.128846 5.347108 7.216627 13.909500 6.199094 30 C 5.887607 5.310839 6.686538 13.767524 6.141246 31 C 4.901436 4.801141 5.354344 12.542155 5.398315 32 H 2.098381 2.150396 6.350531 9.574724 1.080540 33 H 3.232469 2.146915 6.115710 12.202463 3.146022 34 H 3.212671 4.941451 1.960327 8.143974 4.318787 35 H 5.104886 6.114236 3.317383 10.935163 6.144802 36 H 6.909123 8.944400 3.347119 7.715647 8.216935 37 H 6.837605 9.056011 4.064109 5.635126 8.049661 38 H 8.006612 10.246834 5.828343 3.487882 9.050174 39 H 6.605313 8.632743 4.888556 3.493146 7.450601 40 H 5.142046 7.194557 2.523619 5.648779 6.215605 41 H 4.151487 4.379203 4.951114 10.715921 4.479029 42 H 7.066575 6.056250 8.291728 14.913579 7.010176 43 H 6.685170 5.999085 7.442727 14.673242 6.918161 44 H 3.256680 3.977610 4.043231 10.887879 4.123890 45 H 2.505018 4.191717 2.731798 9.124687 3.742350 46 H 5.631683 6.881661 3.003804 9.653042 6.620034 47 H 6.647502 7.870071 3.484804 10.568192 7.721708 48 H 6.080349 6.861206 4.186342 11.334208 6.941896 11 12 13 14 15 11 C 0.000000 12 C 2.525057 0.000000 13 C 3.336640 1.553670 0.000000 14 C 4.762023 2.550959 1.564251 0.000000 15 C 5.833534 3.921583 2.559093 1.535411 0.000000 16 C 5.437213 2.966161 2.521800 1.506222 2.487758 17 C 7.211914 4.770162 4.811704 3.916943 4.686626 18 C 6.651774 4.352339 4.260621 3.669828 4.361315 19 C 10.305151 8.899067 8.902496 8.914167 9.277631 20 C 7.349474 5.317488 5.267848 4.932933 5.495871 21 C 8.317073 6.335176 6.496767 6.138643 6.788378 22 C 9.185871 7.409274 7.560821 7.335594 7.902873 23 C 9.189381 7.607915 7.598931 7.531712 7.942836 24 C 8.321137 6.784888 6.581422 6.591864 6.877741 25 C 7.358445 5.597851 5.332411 5.232015 5.567016 26 C 3.216634 2.511573 1.526215 2.538025 3.006131 27 C 3.580949 3.564137 2.532100 3.629930 3.685493 28 C 4.220037 4.699064 3.806062 4.780687 4.691528 29 C 4.542578 5.060195 4.349722 5.134370 5.134235 30 C 4.255325 4.381180 3.848752 4.428266 4.667749 31 C 3.599600 3.107407 2.563099 3.124959 3.631360 32 H 3.129127 4.455200 5.201360 6.626738 7.606023 33 H 1.080601 2.859974 3.521824 4.816886 5.830573 34 H 4.312294 2.637330 1.925019 2.510565 3.102128 35 H 4.890794 2.755433 2.167086 1.092518 2.155596 36 H 8.137301 5.728358 5.870703 4.953820 5.686793 37 H 8.555165 6.479398 6.781921 6.302892 7.068887 38 H 10.013872 8.260992 8.516888 8.265682 8.884571 39 H 8.574091 7.250972 6.928482 7.068255 7.214767 40 H 6.824543 5.132207 4.629181 4.609164 4.786263 41 H 3.866271 3.800712 2.722462 3.871719 3.835280 42 H 5.366229 6.104452 5.432526 6.186619 6.103334 43 H 4.921732 5.064271 4.697784 5.102230 5.381336 44 H 2.748703 1.090823 2.189075 2.815694 4.233315 45 H 3.312149 1.090549 2.180850 2.756623 4.192752 46 H 5.999167 4.214107 2.776130 2.167622 1.091813 47 H 6.796000 4.718347 3.511378 2.173254 1.092587 48 H 5.799689 4.243671 2.823011 2.173452 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226409 1.365930 0.000000 19 C 7.736593 6.614950 5.704190 0.000000 20 C 3.596191 2.537576 1.474790 4.229500 0.000000 21 C 4.717044 3.035904 2.503716 3.720470 1.399705 22 C 5.972912 4.412311 3.775665 2.453971 2.420679 23 C 6.317338 5.203705 4.268157 1.436047 2.793456 24 C 5.537448 4.938051 3.764287 2.455229 2.420246 25 C 4.154600 3.755568 2.486374 3.722114 1.399242 26 C 3.866630 6.242921 5.753653 10.278338 6.758707 27 C 4.884778 7.246030 6.565715 10.526863 7.380028 28 C 6.140774 8.539143 7.919673 11.864980 8.761938 29 C 6.585647 8.989609 8.556573 12.904605 9.549825 30 C 5.872358 8.207744 7.956086 12.711698 9.085119 31 C 4.525004 6.841352 6.597598 11.465425 7.750597 32 H 6.780046 7.966902 7.062555 8.828999 7.132802 33 H 5.700966 7.616043 7.188829 11.217059 8.037693 34 H 2.481463 4.224668 3.204912 7.087595 3.796190 35 H 2.119679 4.264077 4.328112 9.794125 5.699109 36 H 3.490838 1.079676 2.207520 6.609669 2.938113 37 H 4.822413 2.754795 2.728486 4.585926 2.160049 38 H 6.860745 5.079417 4.649798 2.673075 3.404078 39 H 6.179346 5.874714 4.633346 2.675297 3.403524 40 H 3.775076 4.020380 2.684436 4.596286 2.149500 41 H 4.907956 7.152616 6.297672 9.772826 6.925307 42 H 7.651336 10.057693 9.634822 13.924543 10.622257 43 H 6.514098 8.762495 8.651949 13.599468 9.855849 44 H 3.363560 5.099401 4.955934 9.799445 6.064678 45 H 2.570036 3.919255 3.501377 8.039221 4.420334 46 H 2.772228 4.812537 4.207000 8.592379 5.106189 47 H 2.698712 4.503874 4.416080 9.461410 5.608345 48 H 3.440157 5.718024 5.414204 10.252384 6.540126 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399222 0.000000 24 C 2.787038 2.424273 1.398646 0.000000 25 C 2.412895 2.787969 2.408521 1.386192 0.000000 26 C 8.012302 9.052127 9.014311 7.922938 6.718126 27 C 8.692123 9.598364 9.362283 8.159015 7.080255 28 C 10.075352 10.982251 10.724393 9.501506 8.446417 29 C 10.825129 11.831681 11.701233 10.534203 9.397806 30 C 10.294988 11.401522 11.433197 10.360126 9.134947 31 C 8.937144 10.067598 10.158341 9.135144 7.878169 32 H 7.880218 8.311907 8.044944 7.305260 6.819356 33 H 9.037110 9.991887 10.050003 9.160559 8.115507 34 H 5.110719 5.994676 5.835177 4.726577 3.549377 35 H 6.792845 8.061725 8.388439 7.536656 6.163748 36 H 2.942326 4.260794 5.270691 5.277380 4.277882 37 H 1.084642 2.134106 3.386312 3.871408 3.400321 38 H 2.147902 1.083960 2.155577 3.405550 3.871894 39 H 3.871036 3.405684 2.155059 1.084010 2.148112 40 H 3.393801 3.871539 3.392019 2.143663 1.083586 41 H 8.256285 9.047649 8.679522 7.423671 6.446607 42 H 11.903483 12.899084 12.741059 11.554622 10.439834 43 H 11.018173 12.176862 12.292357 11.266034 10.008230 44 H 7.000079 8.154132 8.478663 7.726730 6.501413 45 H 5.336820 6.428425 6.730326 6.030496 4.854722 46 H 6.465617 7.451440 7.321034 6.159137 4.928322 47 H 6.815435 7.970582 8.111176 7.135696 5.820625 48 H 7.845767 8.947516 8.940204 7.825690 6.543624 26 27 28 29 30 26 C 0.000000 27 C 1.393520 0.000000 28 C 2.406044 1.385569 0.000000 29 C 2.823991 2.428310 1.385237 0.000000 30 C 2.442497 2.786105 2.381923 1.390374 0.000000 31 C 1.394705 2.379134 2.721581 2.393541 1.384112 32 H 5.588980 5.528944 6.322397 7.096220 7.144123 33 H 3.023811 3.480637 3.855711 3.864042 3.446770 34 H 3.197693 3.607131 4.991966 5.875994 5.636102 35 H 2.754822 4.036844 4.995663 5.051044 4.095083 36 H 7.296084 8.320868 9.608727 10.028313 9.201661 37 H 8.305276 9.125368 10.493517 11.128342 10.474005 38 H 10.022472 10.613251 11.997737 12.816768 12.340930 39 H 8.154261 8.206768 9.497258 10.623187 10.590209 40 H 5.914930 6.162801 7.507637 8.508332 8.336467 41 H 2.145048 1.081631 2.146786 3.402988 3.867630 42 H 3.906950 3.403547 2.146332 1.083172 2.163022 43 H 3.409395 3.869068 3.378801 2.163072 1.083479 44 H 2.742129 3.978636 4.912117 4.969507 4.043589 45 H 3.460844 4.470122 5.690276 6.118070 5.425895 46 H 3.332997 3.680950 4.777428 5.484363 5.256293 47 H 4.013258 4.746141 5.673354 5.998733 5.435560 48 H 2.670741 3.206796 3.962195 4.280383 3.887659 31 32 33 34 35 31 C 0.000000 32 H 6.439362 0.000000 33 H 2.994032 4.160187 0.000000 34 H 4.436746 4.953817 4.880521 0.000000 35 H 2.819289 7.126004 4.743056 3.509943 0.000000 36 H 7.837984 8.775765 8.548746 5.263587 5.209426 37 H 9.094816 8.332733 9.211973 5.639265 6.803559 38 H 10.992816 9.053379 10.825924 7.014351 8.929192 39 H 9.440684 7.361097 9.436557 5.011209 8.075689 40 H 7.137048 6.476416 7.538108 2.776237 5.624057 41 H 3.366577 5.174914 4.046731 3.163915 4.519898 42 H 3.386852 7.860320 4.626202 6.928848 6.059040 43 H 2.134963 7.939536 3.984759 6.557969 4.567216 44 H 2.809871 5.157842 2.720572 3.624592 2.575030 45 H 4.109249 4.588644 3.807006 2.528561 3.066322 46 H 4.263280 7.366561 6.151135 2.671111 3.060888 47 H 4.439934 8.572623 6.761854 3.919036 2.516855 48 H 3.085740 7.837866 5.633269 3.762638 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338251 0.000000 38 H 4.727914 2.459892 0.000000 39 H 6.287891 4.955360 4.299526 0.000000 40 H 4.742980 4.295668 4.955471 2.474568 0.000000 41 H 8.228326 8.801286 10.084813 7.368880 5.484648 42 H 11.092417 12.211484 13.888514 11.603275 9.530810 43 H 9.706850 11.113022 13.084226 11.548892 9.251668 44 H 5.989926 6.998878 8.949989 8.253372 6.082940 45 H 4.825340 5.436102 7.239926 6.608359 4.563937 46 H 5.823909 6.904144 8.479694 6.379537 4.038240 47 H 5.396333 7.008768 8.906569 7.545443 5.146859 48 H 6.716054 8.127193 9.938992 8.087318 5.699840 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950663 2.521034 0.000000 44 H 4.460331 5.965965 4.524033 0.000000 45 H 4.538947 7.172941 6.080327 1.773375 0.000000 46 H 3.519563 6.445680 6.091365 4.761696 4.401845 47 H 4.914044 6.919858 6.017117 4.919047 4.847799 48 H 3.562779 5.182972 4.587447 4.429214 4.751765 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773573 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327639 0.0729499 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5829203588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5404695240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000207 -0.000011 -0.000006 Rot= 1.000000 0.000000 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 7.11D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3666 3479. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 3636 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000239 0.000000344 0.000000294 2 9 -0.000000819 0.000001233 0.000001775 3 9 -0.000001866 0.000001204 0.000001298 4 8 -0.000000249 -0.000000304 -0.000000082 5 7 -0.000001461 -0.000000073 0.000001984 6 7 0.000001990 -0.000002874 0.000002191 7 7 -0.000001596 -0.000001122 0.000000758 8 7 0.000001431 -0.000001502 0.000003271 9 7 -0.000000394 -0.000001654 -0.000001264 10 6 -0.000000680 0.000000504 -0.000000906 11 6 0.000003728 0.000000953 -0.000000865 12 6 0.000001256 0.000001981 -0.000000191 13 6 0.000000967 -0.000000788 0.000001792 14 6 0.000001370 -0.000000445 -0.000000871 15 6 -0.000001241 0.000000972 -0.000000008 16 6 -0.000003322 0.000001425 -0.000001014 17 6 0.000002006 -0.000000679 -0.000000017 18 6 -0.000000621 -0.000000378 0.000001007 19 6 0.000000409 -0.000002125 -0.000001484 20 6 -0.000001155 -0.000000400 -0.000000642 21 6 0.000000327 -0.000000371 -0.000001331 22 6 -0.000002360 -0.000000811 -0.000000414 23 6 0.000000455 -0.000002109 -0.000000037 24 6 -0.000000231 -0.000000612 -0.000003056 25 6 -0.000000220 -0.000000970 -0.000000049 26 6 -0.000001234 0.000000469 0.000002112 27 6 0.000003156 -0.000000341 -0.000002235 28 6 0.000000637 0.000001080 -0.000002462 29 6 -0.000000217 0.000001341 0.000001337 30 6 0.000001189 0.000001006 -0.000000336 31 6 -0.000001711 0.000002546 -0.000001749 32 1 -0.000000009 -0.000000766 0.000000391 33 1 0.000000220 0.000000714 0.000000500 34 1 -0.000000234 0.000000059 -0.000001115 35 1 -0.000001272 0.000001411 0.000000099 36 1 0.000000275 -0.000000180 -0.000000937 37 1 0.000000557 -0.000001205 0.000000079 38 1 0.000000206 -0.000001471 0.000000054 39 1 0.000000072 -0.000001461 -0.000001067 40 1 0.000000136 -0.000000698 -0.000000385 41 1 0.000000069 0.000000130 0.000000223 42 1 -0.000000166 0.000001143 0.000001269 43 1 0.000000323 0.000000912 0.000001239 44 1 0.000000620 0.000000872 0.000000626 45 1 0.000000087 -0.000000203 0.000001292 46 1 -0.000000037 0.000000591 -0.000000014 47 1 0.000000250 0.000001439 -0.000000175 48 1 -0.000000405 0.000001214 -0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003728 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004080 RMS 0.000000715 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 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 DE= -7.12D-09 DEPred=-7.48D-09 R= 9.51D-01 Trust test= 9.51D-01 RLast= 8.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 0 Eigenvalues --- 0.00001 0.00201 0.00226 0.00414 0.00467 Eigenvalues --- 0.00676 0.00794 0.01038 0.01120 0.01289 Eigenvalues --- 0.01476 0.01511 0.01749 0.01889 0.01944 Eigenvalues --- 0.01985 0.02008 0.02051 0.02109 0.02148 Eigenvalues --- 0.02170 0.02198 0.02217 0.02219 0.02242 Eigenvalues --- 0.02268 0.02374 0.02474 0.02484 0.02583 Eigenvalues --- 0.02718 0.02747 0.03460 0.03538 0.04315 Eigenvalues --- 0.04421 0.04704 0.04981 0.05175 0.05350 Eigenvalues --- 0.05475 0.05727 0.06063 0.06427 0.06876 Eigenvalues --- 0.07397 0.07896 0.08300 0.08611 0.11015 Eigenvalues --- 0.11858 0.12966 0.13583 0.14205 0.14491 Eigenvalues --- 0.14906 0.15087 0.15265 0.15342 0.15490 Eigenvalues --- 0.15671 0.15895 0.16001 0.16350 0.16979 Eigenvalues --- 0.17783 0.17967 0.18856 0.19233 0.20017 Eigenvalues --- 0.20317 0.20837 0.21609 0.21750 0.22108 Eigenvalues --- 0.22177 0.22899 0.23177 0.23337 0.24086 Eigenvalues --- 0.24408 0.24515 0.25124 0.25864 0.26603 Eigenvalues --- 0.27332 0.28218 0.29458 0.29895 0.30326 Eigenvalues --- 0.31663 0.32013 0.32770 0.33575 0.33974 Eigenvalues --- 0.34501 0.34534 0.34699 0.35090 0.35280 Eigenvalues --- 0.35397 0.35457 0.35564 0.35717 0.35721 Eigenvalues --- 0.35768 0.36047 0.36231 0.36447 0.36688 Eigenvalues --- 0.37203 0.38159 0.38856 0.39806 0.41225 Eigenvalues --- 0.42148 0.42784 0.43375 0.43919 0.44672 Eigenvalues --- 0.45593 0.45996 0.46568 0.47544 0.48247 Eigenvalues --- 0.48687 0.50146 0.50312 0.50695 0.51093 Eigenvalues --- 0.52207 0.53255 0.53414 0.55160 0.58699 Eigenvalues --- 0.61646 0.64935 1.28136 Eigenvalue 1 is 1.43D-05 Eigenvector: D31 D7 D34 D5 D47 1 -0.20228 0.20163 -0.18787 0.18670 -0.18566 D6 D46 D55 D30 D45 1 0.17951 -0.17821 -0.16345 -0.15725 -0.14954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 127 126 125 124 123 RFO step: Lambda=-2.20069489D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.06124 0.00397 0.89476 0.18772 -0.02521 Iteration 1 RMS(Cart)= 0.00033309 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 3.27890 0.00000 0.00000 0.00003 0.00003 3.27893 R2 3.24821 0.00000 0.00000 0.00002 0.00002 3.24823 R3 2.56251 0.00000 0.00000 0.00001 0.00001 2.56253 R4 2.53651 0.00000 0.00000 -0.00003 -0.00004 2.53647 R5 2.64963 0.00000 0.00000 -0.00002 -0.00002 2.64961 R6 1.83772 0.00000 0.00000 -0.00004 -0.00004 1.83769 R7 2.55476 0.00000 0.00000 -0.00001 -0.00001 2.55476 R8 2.54330 0.00000 0.00000 0.00002 0.00002 2.54333 R9 2.73142 0.00000 0.00000 -0.00002 -0.00003 2.73139 R10 2.49397 0.00000 0.00000 -0.00001 -0.00001 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 -0.00001 -0.00003 -0.00004 2.49323 R13 2.46041 0.00000 0.00001 0.00001 0.00002 2.46043 R14 2.60680 0.00000 0.00000 -0.00003 -0.00003 2.60677 R15 2.19099 0.00000 0.00000 0.00001 0.00001 2.19100 R16 2.04192 0.00000 0.00000 0.00001 0.00001 2.04193 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00001 -0.00002 -0.00001 2.93600 R19 2.06136 0.00000 0.00000 0.00001 0.00001 2.06137 R20 2.06084 0.00000 0.00000 0.00000 0.00001 2.06084 R21 2.95601 0.00000 0.00000 -0.00001 -0.00001 2.95599 R22 2.88413 0.00000 0.00001 0.00009 0.00010 2.88423 R23 2.90151 0.00000 0.00000 0.00002 0.00002 2.90152 R24 2.84635 0.00000 0.00001 0.00005 0.00006 2.84641 R25 2.06456 0.00000 0.00000 -0.00001 -0.00001 2.06455 R26 2.06323 0.00000 0.00000 0.00004 0.00005 2.06327 R27 2.06469 0.00000 0.00000 -0.00003 -0.00003 2.06466 R28 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R29 2.58123 0.00000 0.00000 -0.00002 -0.00002 2.58121 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 -0.00001 2.78694 R32 2.71373 0.00000 0.00000 -0.00006 -0.00006 2.71367 R33 2.64506 0.00000 0.00000 0.00001 0.00001 2.64507 R34 2.64418 0.00000 0.00000 0.00003 0.00003 2.64421 R35 2.61835 0.00000 0.00000 -0.00001 -0.00001 2.61834 R36 2.04968 0.00000 0.00000 -0.00002 -0.00002 2.04966 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00001 2.04839 R39 2.64306 0.00000 0.00000 -0.00002 -0.00002 2.64304 R40 2.61952 0.00000 0.00000 -0.00001 -0.00001 2.61951 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R42 2.04768 0.00000 0.00000 -0.00001 -0.00001 2.04767 R43 2.63337 0.00000 0.00001 0.00003 0.00004 2.63341 R44 2.63561 0.00000 0.00001 0.00005 0.00006 2.63567 R45 2.61835 0.00000 0.00000 0.00003 0.00003 2.61837 R46 2.04399 0.00000 0.00000 0.00000 0.00001 2.04399 R47 2.61772 0.00000 0.00000 0.00001 0.00001 2.61773 R48 2.62743 0.00000 0.00000 0.00000 -0.00001 2.62742 R49 2.04690 0.00000 0.00000 -0.00001 -0.00001 2.04689 R50 2.61559 0.00000 0.00000 -0.00003 -0.00003 2.61556 R51 2.04748 0.00000 0.00000 -0.00001 -0.00001 2.04747 A1 1.56240 0.00000 0.00000 -0.00004 -0.00004 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0.00000 0.00008 0.00007 3.13233 D122 0.00124 0.00000 0.00000 0.00005 0.00005 0.00129 D123 -0.00867 0.00000 0.00000 0.00006 0.00005 -0.00862 D124 -3.13969 0.00000 0.00000 0.00003 0.00003 -3.13966 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001349 0.000006 NO RMS Displacement 0.000333 0.000004 NO Predicted change in Energy=-3.971386D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989135 7.926070 6.668505 2 9 0 -2.028036 10.802453 2.837476 3 9 0 2.390840 9.503701 -0.018797 4 8 0 1.075543 8.397657 4.446725 5 7 0 1.120211 11.156072 5.091687 6 7 0 2.129973 10.893554 5.951425 7 7 0 2.733776 12.507649 4.485549 8 7 0 -0.506197 7.357810 6.483834 9 7 0 3.780102 4.283223 11.992316 10 6 0 3.068999 11.728533 5.547965 11 6 0 1.501746 12.113363 4.226011 12 6 0 -0.106507 10.392999 5.136809 13 6 0 -0.065629 9.168075 4.181949 14 6 0 -1.361169 8.310647 4.364302 15 6 0 -1.360272 7.093056 3.428894 16 6 0 -1.492382 7.854189 5.793718 17 6 0 -2.205840 7.240412 8.036316 18 6 0 -0.887063 7.011833 7.763718 19 6 0 2.993289 4.748406 11.279015 20 6 0 0.112560 6.436658 8.682916 21 6 0 -0.104884 6.412751 10.065426 22 6 0 0.834063 5.857667 10.919858 23 6 0 2.016537 5.322804 10.396882 24 6 0 2.249477 5.350907 9.018067 25 6 0 1.301587 5.904802 8.171771 26 6 0 0.050815 9.656752 2.740724 27 6 0 1.176521 9.341534 1.982186 28 6 0 1.295211 9.822290 0.688111 29 6 0 0.326850 10.619587 0.100325 30 6 0 -0.801752 10.940961 0.846051 31 6 0 -0.918375 10.458485 2.138080 32 1 0 4.028798 11.782113 6.041410 33 1 0 0.857717 12.485156 3.441984 34 1 0 0.939229 7.978433 5.313531 35 1 0 -2.220183 8.942471 4.126640 36 1 0 -2.753696 7.027732 8.942032 37 1 0 -1.005947 6.847266 10.484604 38 1 0 0.661216 5.844379 11.989870 39 1 0 3.167779 4.938276 8.616150 40 1 0 1.476357 5.923962 7.102551 41 1 0 1.956782 8.728752 2.413025 42 1 0 0.455921 10.978844 -0.913345 43 1 0 -1.591110 11.560989 0.438136 44 1 0 -0.943627 11.045741 4.885677 45 1 0 -0.221091 10.056156 6.167688 46 1 0 -0.473817 6.482133 3.610766 47 1 0 -2.250458 6.482239 3.596776 48 1 0 -1.354089 7.413465 2.384650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886111 0.000000 3 F 8.726572 5.419550 0.000000 4 O 4.656212 4.243222 4.784791 0.000000 5 N 5.459487 3.888184 5.519227 2.833165 0.000000 6 N 5.960322 5.195576 6.135413 3.099265 1.351919 7 N 7.649044 5.319651 5.424982 4.432073 2.190377 8 N 2.553822 5.241898 7.435179 2.780826 4.360055 9 N 9.350715 12.650926 13.170052 9.009947 10.096027 10 C 7.239843 5.846721 6.033126 4.035013 2.081748 11 C 6.608118 4.013213 5.061543 3.746576 1.345871 12 C 4.091623 3.024377 5.797229 2.419679 1.445391 13 C 4.033909 2.886147 4.877823 1.402114 2.487162 14 C 2.847371 2.997500 5.891733 2.439658 3.844838 15 C 3.720508 3.815142 5.636367 2.944683 5.042398 16 C 1.735134 4.209342 7.182314 2.950252 4.268597 17 C 1.718891 6.304577 9.546559 4.999186 5.921643 18 C 2.540478 6.319691 8.804635 4.095702 5.323873 19 C 8.194129 11.537971 12.272584 7.979660 9.102178 20 C 3.987069 7.603387 9.503532 4.766358 6.015410 21 C 4.706178 8.672442 10.838549 6.074789 6.981263 22 C 6.080226 9.897850 11.634917 6.957824 7.881787 23 C 6.762732 10.174957 11.229709 6.763472 7.935711 24 C 6.292453 9.285267 9.946386 5.617649 7.098708 25 C 4.975503 7.970451 9.012433 4.487916 6.090621 26 C 5.259660 2.375629 3.621340 2.354958 2.986402 27 C 6.427894 3.624223 2.346231 2.641033 3.600655 28 C 7.597130 4.077311 1.342245 4.025545 4.604463 29 C 7.835291 3.615373 2.349350 4.938492 5.082413 30 C 6.911960 2.342805 3.606428 4.791397 4.665366 31 C 5.588016 1.356030 4.063820 3.681380 3.655989 32 H 8.032043 6.921717 6.678336 4.766474 3.123105 33 H 6.781886 3.394774 4.818355 4.214807 2.134686 34 H 4.155808 4.786502 5.733005 0.972463 3.190511 35 H 2.843490 2.271212 6.225846 3.355753 4.121841 36 H 2.455884 7.213924 10.625118 6.061976 6.846569 37 H 4.433900 8.669875 11.354128 6.572084 7.222874 38 H 6.780518 10.750856 12.672423 7.974330 8.718354 39 H 7.115324 9.735407 9.798420 5.807657 7.434741 40 H 4.912988 7.366907 8.022743 3.651470 5.616529 41 H 6.573850 4.512114 2.588959 2.241014 3.710386 42 H 8.869741 4.502201 2.592330 5.981372 6.044262 43 H 7.347422 2.554039 4.505236 5.760772 5.400996 44 H 4.134601 2.330292 6.127840 3.358880 2.077027 45 H 3.528478 3.861647 6.737951 2.719116 2.041246 46 H 4.214445 4.656044 5.523573 2.601648 5.155556 47 H 3.473588 4.392068 6.613868 3.931097 5.953225 48 H 4.613843 3.484896 4.916314 3.335251 5.239973 6 7 8 9 10 6 N 0.000000 7 N 2.262448 0.000000 8 N 4.442335 6.404015 0.000000 9 N 9.105590 11.184254 7.626848 0.000000 10 C 1.319750 1.359457 5.723731 9.872587 0.000000 11 C 2.204463 1.319363 5.634260 11.261328 2.086130 12 C 2.432282 3.600429 3.344638 9.971614 3.469372 13 C 3.305902 4.368249 2.961390 9.982647 4.271749 14 C 4.623682 5.864989 2.476144 10.041883 5.719213 15 C 5.743584 6.869902 3.183111 10.375490 6.752522 16 C 4.731180 6.420779 1.302004 8.886703 5.989752 17 C 6.040819 8.046834 2.304945 7.760567 7.359284 18 C 5.239721 7.352610 1.379443 6.863584 6.542726 19 C 8.178715 10.316219 6.484531 1.159426 9.031769 20 C 5.603117 7.832343 2.463198 5.388903 6.824397 21 C 6.480523 8.737322 3.725854 4.831244 7.664107 22 C 7.192001 9.446243 4.870835 3.508302 8.265546 23 C 7.127988 9.331682 5.081080 2.595439 8.102656 24 C 6.335575 8.485118 4.247792 3.511256 7.306664 25 C 5.523025 7.696557 2.868526 4.834162 6.627515 26 C 4.020096 4.286059 4.427897 11.330241 4.613276 27 C 4.367230 4.326217 5.199186 11.513812 4.689778 28 C 5.435706 4.868383 6.550507 12.831251 5.513462 29 C 6.128758 5.346798 7.216810 13.910208 6.198864 30 C 5.887453 5.310406 6.686623 13.768010 6.140927 31 C 4.901357 4.800821 5.354405 12.542548 5.398100 32 H 2.098374 2.150393 6.351093 9.576455 1.080543 33 H 3.232510 2.146888 6.115782 12.203287 3.146014 34 H 3.212898 4.941634 1.960621 8.144403 4.319043 35 H 5.104940 6.114001 3.317418 10.935303 6.144734 36 H 6.909307 8.944388 3.347080 7.715380 8.217116 37 H 6.837847 9.056165 4.064058 5.635048 8.049991 38 H 8.007137 10.247415 5.828358 3.487788 9.050903 39 H 6.606296 8.633981 4.888662 3.493212 7.451920 40 H 5.142874 7.195467 2.523737 5.648811 6.216615 41 H 4.151703 4.379399 4.951488 10.716811 4.479237 42 H 7.066455 6.055899 8.291913 14.914342 7.009902 43 H 6.684930 5.998529 7.442729 14.673612 6.917734 44 H 3.256684 3.977508 4.043054 10.888048 4.123833 45 H 2.505096 4.191735 2.731722 9.124834 3.742405 46 H 5.631965 6.881913 3.003727 9.653051 6.620347 47 H 6.647725 7.870074 3.484850 10.568274 7.721876 48 H 6.080427 6.861132 4.186326 11.334265 6.941908 11 12 13 14 15 11 C 0.000000 12 C 2.525012 0.000000 13 C 3.336665 1.553663 0.000000 14 C 4.761938 2.550908 1.564244 0.000000 15 C 5.833526 3.921546 2.559080 1.535421 0.000000 16 C 5.437193 2.966098 2.521848 1.506254 2.487804 17 C 7.211815 4.770026 4.811708 3.916958 4.686687 18 C 6.651872 4.352265 4.260658 3.669840 4.361333 19 C 10.305929 8.899262 8.902741 8.914265 9.277676 20 C 7.349750 5.317471 5.267930 4.932964 5.495893 21 C 8.317271 6.335112 6.496818 6.138653 6.788399 22 C 9.186247 7.409290 7.560930 7.335630 7.902901 23 C 9.190013 7.608059 7.599138 7.531807 7.942889 24 C 8.321882 6.785096 6.581681 6.591992 6.877807 25 C 7.359030 5.598003 5.332626 5.232129 5.567075 26 C 3.216553 2.511579 1.526269 2.538051 3.006207 27 C 3.581000 3.564181 2.532190 3.630025 3.685639 28 C 4.220001 4.699089 3.806152 4.780775 4.691717 29 C 4.542359 5.060169 4.349780 5.134405 5.134411 30 C 4.254969 4.381122 3.848795 4.428272 4.667911 31 C 3.599314 3.107377 2.563150 3.124955 3.631471 32 H 3.129120 4.455187 5.201454 6.626878 7.606219 33 H 1.080602 2.859944 3.521810 4.816705 5.830470 34 H 4.312398 2.637219 1.924958 2.510624 3.102169 35 H 4.890520 2.755376 2.167039 1.092515 2.155604 36 H 8.137154 5.728207 5.870703 4.953848 5.686878 37 H 8.555132 6.479207 6.781873 6.302837 7.068875 38 H 10.014198 8.260980 8.516976 8.265700 8.884589 39 H 8.575014 7.251260 6.928799 7.068414 7.214842 40 H 6.825234 5.132436 4.629460 4.609320 4.786335 41 H 3.866468 3.800774 2.722544 3.871834 3.835406 42 H 5.365991 6.104417 5.432580 6.186652 6.103520 43 H 4.921268 5.064166 4.697795 5.102194 5.381481 44 H 2.748604 1.090829 2.189005 2.815477 4.233146 45 H 3.312156 1.090552 2.180829 2.756588 4.192694 46 H 5.999344 4.214095 2.776175 2.167643 1.091837 47 H 6.795921 4.718292 3.511356 2.173249 1.092572 48 H 5.799608 4.243638 2.822954 2.173478 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432075 0.000000 18 C 2.226404 1.365918 0.000000 19 C 7.736641 6.614842 5.704169 0.000000 20 C 3.596206 2.537537 1.474787 4.229482 0.000000 21 C 4.717030 3.035840 2.503709 3.720419 1.399710 22 C 5.972919 4.412235 3.775658 2.453917 2.420684 23 C 6.317399 5.203649 4.268168 1.436014 2.793470 24 C 5.537540 4.938007 3.764299 2.455229 2.420246 25 C 4.154697 3.755562 2.486406 3.722106 1.399258 26 C 3.866712 6.242955 5.753754 10.278737 6.758880 27 C 4.884979 7.246211 6.565974 10.527512 7.380386 28 C 6.140955 8.539296 7.919925 11.865708 8.762310 29 C 6.585724 8.989622 8.556697 12.905184 9.550061 30 C 5.872354 8.207646 7.956096 12.712074 9.085217 31 C 4.524990 6.841254 6.597591 11.465723 7.750664 32 H 6.780366 7.967272 7.063117 8.830505 7.133608 33 H 5.700831 7.615813 7.188805 11.217710 8.037845 34 H 2.481682 4.224890 3.205164 7.087964 3.796472 35 H 2.119717 4.264126 4.328153 9.794229 5.699161 36 H 3.490820 1.079676 2.207486 6.609437 2.938016 37 H 4.822335 2.754709 2.728449 4.585868 2.160031 38 H 6.860730 5.079322 4.649782 2.673020 3.404081 39 H 6.179464 5.874677 4.633360 2.675322 3.403523 40 H 3.775212 4.020390 2.684466 4.596288 2.149500 41 H 4.908226 7.152901 6.298031 9.773601 6.925776 42 H 7.651409 10.057698 9.634948 13.925166 10.622503 43 H 6.514014 8.762284 8.651859 13.599730 9.855844 44 H 3.363283 5.099043 4.955677 9.799516 6.064503 45 H 2.569960 3.919110 3.501248 8.039286 4.420233 46 H 2.772236 4.812524 4.206943 8.592361 5.106134 47 H 2.698793 4.504036 4.416189 9.461493 5.608454 48 H 3.440219 5.718107 5.414221 10.252412 6.540134 21 22 23 24 25 21 C 0.000000 22 C 1.385567 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787021 2.424255 1.398635 0.000000 25 C 2.412903 2.787971 2.408525 1.386186 0.000000 26 C 8.012430 9.052335 9.014650 7.923349 6.718470 27 C 8.692441 9.598781 9.362848 8.159655 7.080800 28 C 10.075676 10.982693 10.725014 9.502214 8.447007 29 C 10.825298 11.831967 11.701710 10.534781 9.398273 30 C 10.295008 11.401639 11.433495 10.360529 9.135267 31 C 8.937144 10.067681 10.158579 9.135473 7.878432 32 H 7.880995 8.312921 8.046241 7.306633 6.820477 33 H 9.037183 9.992136 10.050510 9.161179 8.115970 34 H 5.110972 5.994965 5.835530 4.726968 3.549758 35 H 6.792874 8.061777 8.388546 7.536792 6.163876 36 H 2.942179 4.260618 5.270530 5.277240 4.277802 37 H 1.084632 2.134101 3.386308 3.871382 3.400315 38 H 2.147893 1.083964 2.155585 3.405539 3.871900 39 H 3.871021 3.405670 2.155047 1.084012 2.148097 40 H 3.393798 3.871533 3.392020 2.143667 1.083579 41 H 8.256728 9.048195 8.680208 7.424425 6.447257 42 H 11.903660 12.899386 12.741567 11.555236 10.440325 43 H 11.018073 12.176858 12.292546 11.266342 10.008459 44 H 6.999848 8.153995 8.478676 7.726817 6.501435 45 H 5.336691 6.428358 6.730355 6.030567 4.854754 46 H 6.465567 7.451398 7.321015 6.159132 4.928299 47 H 6.815552 7.970690 8.111287 7.135806 5.820742 48 H 7.845779 8.947530 8.940237 7.825730 6.543657 26 27 28 29 30 26 C 0.000000 27 C 1.393542 0.000000 28 C 2.406065 1.385584 0.000000 29 C 2.823996 2.428324 1.385243 0.000000 30 C 2.442509 2.786132 2.381937 1.390370 0.000000 31 C 1.394734 2.379174 2.721602 2.393529 1.384097 32 H 5.588921 5.528943 6.322279 7.095940 7.143774 33 H 3.023693 3.480662 3.855654 3.863787 3.446338 34 H 3.197714 3.607245 4.992098 5.876072 5.636131 35 H 2.754703 4.036773 4.995554 5.050872 4.094897 36 H 7.296112 8.321042 9.608872 10.028308 9.201541 37 H 8.305277 9.125549 10.493682 11.128342 10.473860 38 H 10.022648 10.613641 11.998145 12.817008 12.340994 39 H 8.154760 8.207513 9.498100 10.623909 10.590743 40 H 5.915355 6.163428 7.508317 8.508903 8.336897 41 H 2.145061 1.081635 2.146819 3.403016 3.867659 42 H 3.906950 3.403549 2.146319 1.083168 2.163019 43 H 3.409391 3.869089 3.378818 2.163082 1.083474 44 H 2.742085 3.978645 4.912107 4.969438 4.043475 45 H 3.460857 4.470171 5.690310 6.118053 5.425852 46 H 3.333230 3.681313 4.777868 5.484778 5.256647 47 H 4.013255 4.746225 5.673451 5.998778 5.435572 48 H 2.670746 3.206777 3.962257 4.280528 3.887878 31 32 33 34 35 31 C 0.000000 32 H 6.439138 0.000000 33 H 2.993670 4.160173 0.000000 34 H 4.436760 4.954112 4.880562 0.000000 35 H 2.819109 7.125986 4.742662 3.509980 0.000000 36 H 7.837872 8.776103 8.548468 5.263795 5.209496 37 H 9.094671 8.333267 9.211815 5.639436 6.803525 38 H 10.992855 9.054362 10.826121 7.014626 8.929222 39 H 9.441120 7.362659 9.437361 5.011615 8.075853 40 H 7.137409 6.477570 7.538682 2.776680 5.624219 41 H 3.366616 5.175079 4.046884 3.164069 4.519866 42 H 3.386836 7.859981 4.625938 6.928928 6.058862 43 H 2.134923 7.939078 3.984212 6.557957 4.566994 44 H 2.809769 5.157807 2.720479 3.624443 2.574777 45 H 4.109235 4.588729 3.807010 2.528410 3.066356 46 H 4.263545 7.366909 6.151240 2.671146 3.060912 47 H 4.439907 8.572862 6.761636 3.919177 2.516826 48 H 3.085902 7.837886 5.633125 3.762558 2.474370 36 37 38 39 40 36 H 0.000000 37 H 2.338103 0.000000 38 H 4.727713 2.459886 0.000000 39 H 6.287758 4.955336 4.299520 0.000000 40 H 4.742926 4.295649 4.955469 2.474564 0.000000 41 H 8.228609 8.801598 10.085339 7.369734 5.485372 42 H 11.092402 12.211480 13.888767 11.604047 9.531407 43 H 9.706610 11.112746 13.084157 11.549341 9.252019 44 H 5.989554 6.998504 8.949818 8.253558 6.083048 45 H 4.825187 5.435875 7.239844 6.608488 4.564025 46 H 5.823910 6.904066 8.479647 6.379544 4.038229 47 H 5.396534 7.008868 8.906669 7.545544 5.146968 48 H 6.716170 8.127178 9.939000 8.087363 5.699880 41 42 43 44 45 41 H 0.000000 42 H 4.287218 0.000000 43 H 4.950687 2.521057 0.000000 44 H 4.460361 5.965892 4.523864 0.000000 45 H 4.539011 7.172916 6.080234 1.773383 0.000000 46 H 3.519899 6.446116 6.091692 4.761579 4.401745 47 H 4.914159 6.919909 6.017096 4.918804 4.847763 48 H 3.562676 5.183131 4.587707 4.429114 4.751723 46 47 48 46 H 0.000000 47 H 1.776696 0.000000 48 H 1.773589 1.771978 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327795 0.0729427 0.0654634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5518652054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5094147781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000156 0.000055 -0.000066 Rot= 1.000000 -0.000002 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 8.88D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3662 3558. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3675 3585. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714747 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 0.000018252 0.000000741 0.000004699 2 9 0.000002404 0.000006432 -0.000004288 3 9 0.000011605 0.000001021 -0.000005423 4 8 -0.000000099 0.000005577 -0.000004879 5 7 -0.000024343 0.000012790 -0.000005193 6 7 0.000001914 -0.000006410 -0.000016804 7 7 0.000015030 0.000008263 0.000006789 8 7 0.000004555 0.000013633 -0.000016794 9 7 -0.000007217 0.000007241 -0.000009335 10 6 0.000018124 0.000003005 0.000005347 11 6 0.000003858 -0.000018956 0.000003378 12 6 -0.000013811 -0.000001157 0.000001383 13 6 0.000001617 0.000017417 -0.000024921 14 6 -0.000000344 -0.000011518 0.000002677 15 6 0.000017473 0.000001045 0.000002306 16 6 0.000007369 -0.000005176 -0.000016030 17 6 -0.000017752 -0.000001698 0.000005680 18 6 -0.000000056 -0.000001169 0.000005307 19 6 0.000023949 -0.000022782 0.000016025 20 6 0.000011959 -0.000009269 0.000000431 21 6 0.000002822 0.000001527 -0.000011557 22 6 -0.000004410 -0.000001305 0.000003236 23 6 -0.000020158 0.000009566 -0.000000274 24 6 0.000013141 -0.000003844 -0.000013435 25 6 -0.000021467 0.000007670 0.000007928 26 6 -0.000003632 0.000001698 0.000004507 27 6 -0.000015944 0.000008016 0.000007924 28 6 -0.000018591 -0.000003912 0.000012232 29 6 0.000009737 0.000000681 0.000003478 30 6 -0.000003299 0.000002636 -0.000002629 31 6 0.000013953 -0.000020813 0.000021380 32 1 -0.000002948 0.000002550 0.000001607 33 1 -0.000002927 -0.000002193 0.000003492 34 1 0.000002336 -0.000012435 0.000009986 35 1 -0.000005079 -0.000002143 0.000003350 36 1 -0.000003137 0.000000180 -0.000002501 37 1 -0.000004487 0.000000194 0.000004746 38 1 0.000001983 -0.000000891 -0.000001865 39 1 -0.000000777 -0.000001668 -0.000000174 40 1 0.000002778 -0.000000552 -0.000005963 41 1 -0.000000443 0.000000025 -0.000001919 42 1 -0.000000940 0.000002466 -0.000001862 43 1 -0.000000905 0.000002519 -0.000004214 44 1 0.000004771 0.000001884 0.000007005 45 1 0.000003401 0.000003491 0.000000910 46 1 -0.000014255 0.000008326 -0.000002406 47 1 -0.000006287 -0.000005823 0.000003030 48 1 0.000000278 0.000003120 0.000003638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024921 RMS 0.000009183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000027093 RMS 0.000006154 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 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 DE= 2.13D-08 DEPred=-3.97D-10 R=-5.37D+01 Trust test=-5.37D+01 RLast= 9.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 0 Eigenvalues --- 0.00088 0.00168 0.00332 0.00392 0.00558 Eigenvalues --- 0.00650 0.00808 0.00844 0.01145 0.01318 Eigenvalues --- 0.01461 0.01568 0.01795 0.01872 0.01952 Eigenvalues --- 0.01961 0.02026 0.02058 0.02142 0.02148 Eigenvalues --- 0.02173 0.02206 0.02214 0.02222 0.02255 Eigenvalues --- 0.02303 0.02401 0.02446 0.02471 0.02506 Eigenvalues --- 0.02623 0.02724 0.03239 0.03601 0.04194 Eigenvalues --- 0.04720 0.04957 0.05005 0.05179 0.05356 Eigenvalues --- 0.05483 0.05691 0.05966 0.06515 0.06813 Eigenvalues --- 0.06980 0.07482 0.08003 0.08721 0.10924 Eigenvalues --- 0.11253 0.12401 0.13679 0.13930 0.14220 Eigenvalues --- 0.14581 0.15151 0.15173 0.15346 0.15473 Eigenvalues --- 0.15707 0.15811 0.15934 0.16001 0.16661 Eigenvalues --- 0.17410 0.17958 0.18196 0.19565 0.19936 Eigenvalues --- 0.20468 0.20745 0.21760 0.21893 0.21975 Eigenvalues --- 0.22261 0.22842 0.22975 0.23330 0.23449 Eigenvalues --- 0.24400 0.24729 0.25150 0.26174 0.26716 Eigenvalues --- 0.26810 0.27539 0.28847 0.29483 0.30297 Eigenvalues --- 0.30733 0.31682 0.32880 0.33704 0.34345 Eigenvalues --- 0.34483 0.34613 0.34728 0.34889 0.35147 Eigenvalues --- 0.35409 0.35490 0.35573 0.35619 0.35741 Eigenvalues --- 0.35902 0.35972 0.36189 0.36360 0.36846 Eigenvalues --- 0.37040 0.38238 0.38773 0.39359 0.41514 Eigenvalues --- 0.42520 0.42738 0.43121 0.43712 0.43987 Eigenvalues --- 0.45555 0.45778 0.46662 0.47731 0.47813 Eigenvalues --- 0.48546 0.48783 0.50332 0.50602 0.51205 Eigenvalues --- 0.51669 0.53120 0.53398 0.54640 0.58693 Eigenvalues --- 0.61720 0.64862 1.28196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 128 127 126 125 124 RFO step: Lambda=-1.79901382D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00357 0.07528 0.00487 0.82122 0.09506 Iteration 1 RMS(Cart)= 0.00033543 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 3.27893 -0.00001 -0.00003 0.00000 -0.00003 3.27889 R2 3.24823 -0.00001 -0.00002 0.00000 -0.00002 3.24821 R3 2.56253 0.00000 -0.00001 0.00000 -0.00001 2.56252 R4 2.53647 0.00001 0.00003 0.00000 0.00003 2.53651 R5 2.64961 0.00001 0.00002 0.00000 0.00002 2.64963 R6 1.83769 0.00001 0.00004 0.00000 0.00003 1.83772 R7 2.55476 0.00000 0.00001 0.00000 0.00001 2.55477 R8 2.54333 -0.00001 -0.00002 0.00000 -0.00002 2.54331 R9 2.73139 0.00000 0.00002 0.00000 0.00002 2.73141 R10 2.49397 0.00001 0.00000 0.00000 0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49323 0.00002 0.00003 0.00000 0.00003 2.49326 R13 2.46043 -0.00001 -0.00001 0.00000 -0.00001 2.46042 R14 2.60677 0.00001 0.00003 0.00000 0.00003 2.60680 R15 2.19100 -0.00001 -0.00001 0.00000 -0.00001 2.19099 R16 2.04193 0.00000 -0.00001 0.00000 -0.00001 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93600 0.00001 0.00002 0.00000 0.00002 2.93601 R19 2.06137 0.00000 -0.00001 0.00000 -0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95599 0.00000 0.00001 0.00000 0.00001 2.95600 R22 2.88423 -0.00003 -0.00009 0.00000 -0.00009 2.88413 R23 2.90152 -0.00001 -0.00002 0.00000 -0.00002 2.90150 R24 2.84641 -0.00002 -0.00005 0.00000 -0.00005 2.84635 R25 2.06455 0.00000 0.00001 0.00000 0.00001 2.06456 R26 2.06327 -0.00002 -0.00004 0.00000 -0.00004 2.06323 R27 2.06466 0.00001 0.00003 0.00000 0.00003 2.06469 R28 2.06417 0.00000 -0.00001 0.00000 -0.00001 2.06416 R29 2.58121 0.00001 0.00002 0.00000 0.00002 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71367 0.00002 0.00006 0.00000 0.00006 2.71373 R33 2.64507 0.00000 -0.00001 0.00000 -0.00001 2.64506 R34 2.64421 -0.00001 -0.00003 0.00000 -0.00003 2.64418 R35 2.61834 0.00000 0.00001 0.00000 0.00001 2.61835 R36 2.04966 0.00001 0.00002 0.00000 0.00002 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64304 0.00001 0.00002 0.00000 0.00002 2.64306 R40 2.61951 0.00000 0.00001 0.00000 0.00001 2.61952 R41 2.04849 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04767 0.00001 0.00001 0.00000 0.00001 2.04768 R43 2.63341 -0.00002 -0.00003 0.00000 -0.00003 2.63338 R44 2.63567 -0.00002 -0.00005 0.00000 -0.00005 2.63561 R45 2.61837 -0.00001 -0.00003 0.00000 -0.00003 2.61835 R46 2.04399 0.00000 0.00000 0.00000 -0.00001 2.04399 R47 2.61773 -0.00001 -0.00001 0.00000 -0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04689 0.00000 0.00001 0.00000 0.00001 2.04690 R50 2.61556 0.00001 0.00003 0.00000 0.00003 2.61559 R51 2.04747 0.00000 0.00001 0.00000 0.00001 2.04748 A1 1.56237 0.00001 0.00004 0.00000 0.00004 1.56240 A2 1.86618 0.00001 0.00006 0.00000 0.00006 1.86624 A3 1.91285 -0.00001 -0.00003 0.00000 -0.00003 1.91282 A4 2.10777 0.00000 -0.00004 0.00000 -0.00005 2.10773 A5 2.26034 0.00002 0.00007 0.00000 0.00007 2.26041 A6 1.78664 0.00002 0.00003 0.00000 0.00003 1.78667 A7 1.78516 0.00000 -0.00001 0.00000 -0.00001 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01092 -0.00001 -0.00002 0.00000 -0.00002 2.01091 A10 2.12207 0.00001 0.00001 0.00000 0.00001 2.12208 A11 2.15017 0.00000 0.00001 0.00000 0.00001 2.15017 A12 1.92917 0.00001 0.00003 0.00000 0.00003 1.92920 A13 2.14414 -0.00001 -0.00005 0.00000 -0.00005 2.14409 A14 2.20986 0.00000 0.00002 0.00000 0.00002 2.20988 A15 1.95488 -0.00001 -0.00006 0.00000 -0.00007 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85641 0.00000 -0.00005 0.00000 -0.00005 1.85636 A18 1.92888 0.00001 0.00009 0.00000 0.00009 1.92897 A19 1.91793 0.00000 0.00002 0.00000 0.00002 1.91795 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91619 0.00000 -0.00003 0.00000 -0.00003 1.91615 A22 1.92931 -0.00001 -0.00005 0.00000 -0.00005 1.92927 A23 1.86727 0.00000 -0.00001 0.00000 -0.00001 1.86726 A24 1.91636 0.00001 0.00005 0.00000 0.00004 1.91640 A25 1.90701 0.00000 0.00003 0.00000 0.00003 1.90705 A26 1.92706 0.00000 0.00001 0.00000 0.00001 1.92706 A27 1.94247 0.00000 0.00001 0.00000 0.00001 1.94248 A28 1.92718 -0.00001 -0.00003 0.00000 -0.00003 1.92715 A29 1.88478 0.00001 0.00005 0.00000 0.00005 1.88483 A30 1.91546 0.00000 -0.00001 0.00000 -0.00001 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88936 0.00000 -0.00002 0.00000 -0.00002 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92816 0.00000 -0.00002 0.00000 -0.00002 1.92814 A36 1.89979 0.00000 -0.00002 0.00000 -0.00002 1.89976 A37 1.89524 0.00000 0.00001 0.00000 0.00001 1.89525 A38 1.89178 0.00000 0.00002 0.00000 0.00002 1.89180 A39 1.98444 0.00000 -0.00001 0.00000 -0.00001 1.98442 A40 2.14246 0.00000 -0.00002 0.00000 -0.00002 2.14244 A41 2.15622 0.00000 0.00003 0.00000 0.00003 2.15625 A42 1.92614 -0.00001 -0.00003 0.00000 -0.00003 1.92611 A43 2.11167 0.00000 -0.00001 0.00000 -0.00001 2.11165 A44 2.24512 0.00001 0.00005 0.00000 0.00005 2.24516 A45 1.99300 0.00000 0.00001 0.00000 0.00001 1.99300 A46 2.08170 -0.00001 -0.00005 0.00000 -0.00005 2.08165 A47 2.20843 0.00001 0.00004 0.00000 0.00004 2.20847 A48 2.11411 0.00001 0.00001 0.00000 0.00001 2.11413 A49 2.09039 -0.00001 -0.00003 0.00000 -0.00003 2.09037 A50 2.07868 0.00000 0.00001 0.00000 0.00001 2.07869 A51 2.10674 0.00000 -0.00001 0.00000 -0.00001 2.10674 A52 2.09895 0.00000 0.00003 0.00000 0.00003 2.09897 A53 2.07732 0.00000 -0.00002 0.00000 -0.00002 2.07730 A54 2.08902 0.00000 -0.00001 0.00000 -0.00001 2.08902 A55 2.10085 0.00000 0.00001 0.00000 0.00001 2.10087 A56 2.09327 0.00000 -0.00001 0.00000 -0.00001 2.09326 A57 2.09222 0.00001 0.00004 0.00000 0.00004 2.09227 A58 2.09479 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2.11999 0.00000 -0.00001 0.00000 -0.00001 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11967 0.00000 -0.00003 0.00000 -0.00003 2.11964 A80 2.08236 0.00001 0.00003 0.00000 0.00003 2.08239 A81 2.08472 0.00001 0.00002 0.00000 0.00002 2.08474 A82 2.05103 -0.00001 -0.00002 0.00000 -0.00002 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14022 0.00000 0.00002 0.00000 0.00003 3.14025 A85 3.14371 -0.00001 -0.00013 0.00000 -0.00013 3.14358 D1 -0.00042 0.00000 -0.00008 0.00000 -0.00008 -0.00050 D2 3.12899 0.00000 -0.00005 0.00000 -0.00005 3.12894 D3 0.00829 0.00000 0.00006 0.00000 0.00006 0.00835 D4 -3.11076 0.00000 0.00004 0.00000 0.00004 -3.11072 D5 1.21902 0.00000 0.00019 0.00001 0.00019 1.21921 D6 -0.89775 0.00000 0.00018 0.00001 0.00019 -0.89756 D7 -2.99667 0.00000 0.00020 0.00001 0.00021 -2.99646 D8 0.00630 0.00001 0.00011 0.00000 0.00011 0.00641 D9 3.08286 0.00000 -0.00003 0.00000 -0.00003 3.08282 D10 -0.00796 -0.00001 -0.00012 0.00000 -0.00012 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0.00000 -0.00003 0.00000 -0.00003 -3.13852 D30 0.92985 0.00000 -0.00015 0.00000 -0.00016 0.92970 D31 3.05439 -0.00001 -0.00020 -0.00001 -0.00021 3.05418 D32 -1.11292 0.00000 -0.00014 -0.00001 -0.00014 -1.11307 D33 3.05834 0.00000 -0.00014 -0.00001 -0.00014 3.05820 D34 -1.10031 -0.00001 -0.00018 -0.00001 -0.00019 -1.10050 D35 1.01556 0.00000 -0.00012 -0.00001 -0.00013 1.01543 D36 -1.12954 0.00000 -0.00006 0.00000 -0.00007 -1.12960 D37 0.99500 0.00000 -0.00011 -0.00001 -0.00012 0.99488 D38 3.11087 0.00001 -0.00005 -0.00001 -0.00005 3.11082 D39 -1.03077 0.00000 -0.00011 -0.00001 -0.00011 -1.03089 D40 1.10106 0.00000 -0.00014 -0.00001 -0.00014 1.10092 D41 -3.11947 0.00000 -0.00015 -0.00001 -0.00015 -3.11962 D42 3.13574 0.00000 -0.00007 0.00000 -0.00007 3.13567 D43 -1.01561 0.00000 -0.00010 0.00000 -0.00010 -1.01571 D44 1.04705 0.00000 -0.00011 0.00000 -0.00011 1.04693 D45 1.03196 0.00000 -0.00015 0.00000 -0.00015 1.03181 D46 -3.11939 -0.00001 -0.00018 0.00000 -0.00018 -3.11957 D47 -1.05674 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0.00000 0.00006 -1.77131 D66 1.35685 0.00000 0.00009 0.00000 0.00008 1.35694 D67 0.30433 0.00000 0.00004 0.00000 0.00004 0.30437 D68 -2.85064 0.00000 0.00007 0.00000 0.00006 -2.85057 D69 -0.01442 0.00000 -0.00003 0.00000 -0.00003 -0.01444 D70 3.13944 0.00000 -0.00003 0.00000 -0.00003 3.13940 D71 3.10243 0.00000 -0.00001 0.00000 -0.00001 3.10243 D72 -0.02690 0.00000 -0.00001 0.00000 -0.00001 -0.02691 D73 2.83036 0.00000 -0.00001 0.00000 -0.00001 2.83035 D74 -0.31035 0.00000 0.00005 0.00000 0.00005 -0.31030 D75 -0.32405 0.00000 -0.00001 0.00000 -0.00001 -0.32406 D76 2.81843 0.00000 0.00005 0.00000 0.00005 2.81848 D77 3.12982 0.00000 0.00006 0.00000 0.00006 3.12988 D78 -0.03207 0.00000 0.00007 0.00000 0.00007 -0.03199 D79 -0.01265 0.00000 0.00001 0.00000 0.00001 -0.01264 D80 3.10865 0.00000 0.00002 0.00000 0.00002 3.10866 D81 -3.13341 0.00000 -0.00007 0.00000 -0.00007 -3.13348 D82 0.00282 0.00000 -0.00004 0.00000 -0.00004 0.00279 D83 0.00905 0.00000 -0.00001 0.00000 -0.00002 0.00903 D84 -3.13790 0.00000 0.00002 0.00000 0.00002 -3.13789 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13881 0.00000 -0.00004 0.00000 -0.00004 3.13878 D87 -3.11427 0.00000 -0.00001 0.00000 -0.00001 -3.11428 D88 0.01727 0.00000 -0.00005 0.00000 -0.00005 0.01722 D89 3.13991 0.00000 -0.00006 0.00000 -0.00007 3.13985 D90 0.00182 0.00000 -0.00001 0.00000 -0.00001 0.00181 D91 0.00833 0.00000 -0.00002 0.00000 -0.00003 0.00830 D92 -3.12976 0.00000 0.00003 0.00000 0.00003 -3.12974 D93 3.13973 0.00000 0.00006 0.00000 0.00006 3.13979 D94 0.00049 0.00000 0.00006 0.00000 0.00006 0.00055 D95 -0.00537 0.00000 0.00001 0.00000 0.00001 -0.00536 D96 3.13857 0.00000 0.00001 0.00000 0.00001 3.13858 D97 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00013 D98 -3.13634 0.00000 -0.00002 0.00000 -0.00002 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00289 0.00000 -0.00003 0.00000 -0.00003 0.00286 D101 -3.10712 0.00000 -0.00003 0.00000 -0.00003 -3.10716 D102 0.02518 0.00000 -0.00002 0.00000 -0.00003 0.02516 D103 0.00084 0.00000 0.00001 0.00000 0.00001 0.00085 D104 3.13315 0.00000 0.00002 0.00000 0.00002 3.13316 D105 -0.02563 0.00000 0.00008 0.00000 0.00009 -0.02554 D106 3.10522 0.00000 0.00006 0.00001 0.00006 3.10529 D107 -3.13271 0.00000 0.00004 0.00000 0.00004 -3.13267 D108 -0.00186 0.00000 0.00001 0.00000 0.00002 -0.00185 D109 3.14056 0.00000 -0.00008 0.00000 -0.00008 3.14048 D110 0.00074 0.00000 -0.00001 0.00000 -0.00001 0.00073 D111 0.00833 0.00000 -0.00009 0.00000 -0.00009 0.00824 D112 -3.13149 0.00000 -0.00001 0.00000 -0.00001 -3.13151 D113 -3.14115 0.00000 0.00005 0.00000 0.00005 -3.14110 D114 -0.00095 0.00000 0.00008 0.00000 0.00008 -0.00087 D115 -0.00133 0.00000 -0.00003 0.00000 -0.00003 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00033 0.00000 0.00005 0.00000 0.00005 0.00039 D118 3.14127 0.00000 0.00003 0.00000 0.00003 3.14130 D119 -3.13986 0.00000 0.00002 0.00000 0.00002 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13233 0.00000 -0.00007 0.00000 -0.00008 3.13226 D122 0.00129 0.00000 -0.00005 0.00000 -0.00005 0.00124 D123 -0.00862 0.00000 -0.00005 0.00000 -0.00006 -0.00867 D124 -3.13966 0.00000 -0.00003 0.00000 -0.00003 -3.13969 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001294 0.000006 NO RMS Displacement 0.000335 0.000004 NO Predicted change in Energy=-2.191084D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989269 7.925956 6.668467 2 9 0 -2.028061 10.802596 2.837258 3 9 0 2.391054 9.503383 -0.018429 4 8 0 1.075313 8.397810 4.446924 5 7 0 1.120140 11.156060 5.091843 6 7 0 2.129762 10.893262 5.951669 7 7 0 2.734157 12.507227 4.485907 8 7 0 -0.506305 7.357942 6.483818 9 7 0 3.780755 4.283840 11.991845 10 6 0 3.069049 11.728029 5.548369 11 6 0 1.502065 12.113201 4.226190 12 6 0 -0.106730 10.393202 5.136831 13 6 0 -0.065835 9.168231 4.182017 14 6 0 -1.361365 8.310768 4.364329 15 6 0 -1.360454 7.093220 3.428882 16 6 0 -1.492519 7.854240 5.793698 17 6 0 -2.206010 7.240230 8.036249 18 6 0 -0.887189 7.011814 7.763675 19 6 0 2.993708 4.748787 11.278659 20 6 0 0.112510 6.436677 8.682816 21 6 0 -0.104904 6.412616 10.065322 22 6 0 0.834171 5.857629 10.919688 23 6 0 2.016729 5.323035 10.396627 24 6 0 2.249636 5.351287 9.017797 25 6 0 1.301600 5.905082 8.171591 26 6 0 0.050725 9.656783 2.740811 27 6 0 1.176472 9.341439 1.982416 28 6 0 1.295309 9.822029 0.688308 29 6 0 0.327043 10.619287 0.100326 30 6 0 -0.801634 10.940758 0.845900 31 6 0 -0.918371 10.458456 2.138000 32 1 0 4.028761 11.781428 6.041996 33 1 0 0.858199 12.485141 3.442099 34 1 0 0.938898 7.978461 5.313674 35 1 0 -2.220431 8.942556 4.126736 36 1 0 -2.753915 7.027430 8.941905 37 1 0 -1.006041 6.846920 10.484581 38 1 0 0.661381 5.844240 11.989705 39 1 0 3.168001 4.938855 8.615823 40 1 0 1.476357 5.924376 7.102364 41 1 0 1.956675 8.728674 2.413379 42 1 0 0.456212 10.978425 -0.913378 43 1 0 -1.590938 11.560742 0.437801 44 1 0 -0.943697 11.046096 4.885611 45 1 0 -0.221455 10.056433 6.167717 46 1 0 -0.473939 6.482386 3.610629 47 1 0 -2.250560 6.482287 3.596854 48 1 0 -1.354424 7.413684 2.384660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886425 0.000000 3 F 8.726439 5.419546 0.000000 4 O 4.656043 4.243224 4.784647 0.000000 5 N 5.459539 3.888349 5.519189 2.832997 0.000000 6 N 5.960133 5.195697 6.135316 3.098935 1.351925 7 N 7.649132 5.320012 5.424928 4.431770 2.190402 8 N 2.553791 5.242021 7.434838 2.780607 4.359887 9 N 9.350754 12.650810 13.168963 9.009440 10.095361 10 C 7.239724 5.846972 6.033073 4.034665 2.081781 11 C 6.608315 4.013553 5.061447 3.746328 1.345860 12 C 4.091729 3.024426 5.797190 2.419667 1.445401 13 C 4.033875 2.886149 4.877743 1.402122 2.487123 14 C 2.847316 2.997605 5.891651 2.439631 3.844845 15 C 3.720404 3.815126 5.636191 2.944712 5.042366 16 C 1.735116 4.209531 7.182105 2.950090 4.268560 17 C 1.718878 6.304889 9.546345 4.999033 5.921699 18 C 2.540448 6.319905 8.804313 4.095514 5.323798 19 C 8.194162 11.537938 12.271657 7.979236 9.101654 20 C 3.987053 7.603541 9.503058 4.766111 6.015229 21 C 4.706207 8.672680 10.838113 6.074563 6.981153 22 C 6.080258 9.898017 11.634338 6.957538 7.881556 23 C 6.762720 10.174968 11.228928 6.763096 7.935288 24 C 6.292408 9.285178 9.945516 5.617225 7.098188 25 C 4.975427 7.970408 9.011721 4.487544 6.090201 26 C 5.259640 2.375614 3.621336 2.354913 2.986441 27 C 6.427758 3.624192 2.346234 2.640922 3.600633 28 C 7.597040 4.077289 1.342263 4.025419 4.604503 29 C 7.835333 3.615372 2.349358 4.938398 5.082555 30 C 6.912096 2.342801 3.606434 4.791334 4.665576 31 C 5.588140 1.356026 4.063821 3.681327 3.656141 32 H 8.031804 6.921961 6.678347 4.766128 3.123131 33 H 6.782229 3.395186 4.818276 4.214627 2.134648 34 H 4.155565 4.786567 5.732842 0.972481 3.190485 35 H 2.843411 2.271456 6.225971 3.355771 4.121947 36 H 2.455863 7.214254 10.624907 6.061831 6.846668 37 H 4.433987 8.670262 11.353866 6.571956 7.222947 38 H 6.780587 10.751078 12.671874 7.974058 8.718165 39 H 7.115262 9.735211 9.797392 5.807188 7.434098 40 H 4.912881 7.366757 8.021949 3.651038 5.616014 41 H 6.573622 4.512089 2.588928 2.240887 3.710279 42 H 8.869796 4.502199 2.592353 5.981279 6.044421 43 H 7.347666 2.554066 4.505233 5.760737 5.401279 44 H 4.134999 2.330426 6.127816 3.358908 2.077028 45 H 3.528524 3.861676 6.737913 2.719148 2.041215 46 H 4.214398 4.655922 5.523103 2.601619 5.155416 47 H 3.473424 4.392216 6.613764 3.931066 5.953214 48 H 4.613692 3.484732 4.916329 3.335425 5.240009 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441904 6.403700 0.000000 9 N 9.104612 11.182959 7.626753 0.000000 10 C 1.319753 1.359458 5.723275 9.871214 0.000000 11 C 2.204435 1.319378 5.634086 11.260405 2.086134 12 C 2.432266 3.600477 3.344673 9.971363 3.469395 13 C 3.305759 4.368203 2.961325 9.982332 4.271649 14 C 4.623515 5.865011 2.476134 10.041741 5.719108 15 C 5.743377 6.869833 3.183124 10.375403 6.752346 16 C 4.730912 6.420700 1.301997 8.886631 5.989519 17 C 6.040615 8.046827 2.304972 7.760692 7.359085 18 C 5.239369 7.352378 1.379460 6.863598 6.542330 19 C 8.177884 10.315146 6.484465 1.159420 9.030599 20 C 5.602643 7.831899 2.463180 5.388915 6.823803 21 C 6.480128 8.736957 3.725848 4.831307 7.663581 22 C 7.191479 9.445667 4.870807 3.508375 8.264826 23 C 7.127262 9.330805 5.081006 2.595465 8.101663 24 C 6.334746 8.484119 4.247697 3.511229 7.305561 25 C 5.522304 7.695765 2.868432 4.834147 6.626605 26 C 4.020059 4.286163 4.427759 11.329751 4.613320 27 C 4.367137 4.326207 5.198905 11.513048 4.689742 28 C 5.435699 4.868504 6.550227 12.830392 5.513546 29 C 6.128872 5.347133 7.216634 13.909502 6.199119 30 C 5.887632 5.310865 6.686546 13.767532 6.141270 31 C 4.901453 4.801155 5.354354 12.542166 5.398328 32 H 2.098379 2.150394 6.350531 9.574760 1.080539 33 H 3.232474 2.146914 6.115725 12.202493 3.146021 34 H 3.212671 4.941444 1.960329 8.143976 4.318783 35 H 5.104881 6.114231 3.317388 10.935164 6.144795 36 H 6.909158 8.944441 3.347116 7.715655 8.216972 37 H 6.837649 9.056061 4.064110 5.635126 8.049707 38 H 8.006662 10.246891 5.828343 3.487886 9.050229 39 H 6.605348 8.632768 4.888553 3.493141 7.450635 40 H 5.142068 7.194570 2.523620 5.648773 6.215623 41 H 4.151493 4.379191 4.951126 10.715915 4.479026 42 H 7.066604 6.056282 8.291733 14.913579 7.010206 43 H 6.685198 5.999120 7.442733 14.673252 6.918191 44 H 3.256683 3.977596 4.043273 10.887934 4.123883 45 H 2.505030 4.191719 2.731833 9.124746 3.742358 46 H 5.631656 6.881620 3.003807 9.653021 6.619998 47 H 6.647486 7.870052 3.484789 10.568151 7.721688 48 H 6.080343 6.861189 4.186348 11.334196 6.941884 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336631 1.553672 0.000000 14 C 4.762018 2.550961 1.564250 0.000000 15 C 5.833517 3.921581 2.559086 1.535410 0.000000 16 C 5.437220 2.966179 2.521808 1.506225 2.487759 17 C 7.211949 4.770203 4.811719 3.916947 4.686621 18 C 6.651803 4.352380 4.260637 3.669833 4.361311 19 C 10.305188 8.899112 8.902506 8.914165 9.277612 20 C 7.349510 5.317534 5.267864 4.932936 5.495862 21 C 8.317120 6.335227 6.496786 6.138648 6.788370 22 C 9.185923 7.409329 7.560840 7.335598 7.902862 23 C 9.189425 7.607965 7.598947 7.531712 7.942820 24 C 8.321169 6.784930 6.581432 6.591861 6.877722 25 C 7.358473 5.597892 5.332423 5.232013 5.567001 26 C 3.216633 2.511576 1.526218 2.538024 3.006114 27 C 3.580950 3.564148 2.532109 3.629933 3.685478 28 C 4.220051 4.699075 3.806070 4.780686 4.691505 29 C 4.542599 5.060203 4.349726 5.134365 5.134206 30 C 4.255351 4.381186 3.848756 4.428260 4.667721 31 C 3.599615 3.107411 2.563104 3.124955 3.631339 32 H 3.129124 4.455197 5.201349 6.626727 7.606003 33 H 1.080602 2.859967 3.521818 4.816883 5.830558 34 H 4.312291 2.637345 1.925018 2.510557 3.102114 35 H 4.890794 2.755431 2.167088 1.092520 2.155598 36 H 8.137346 5.728403 5.870719 4.953823 5.686782 37 H 8.555219 6.479453 6.781946 6.302904 7.068887 38 H 10.013930 8.261049 8.516910 8.265689 8.884563 39 H 8.574116 7.251011 6.928489 7.068250 7.214746 40 H 6.824558 5.132241 4.629188 4.609162 4.786247 41 H 3.866262 3.800722 2.722470 3.871724 3.835270 42 H 5.366254 6.104459 5.432530 6.186612 6.103303 43 H 4.921765 5.064277 4.697786 5.102220 5.381304 44 H 2.748691 1.090823 2.189077 2.815706 4.233317 45 H 3.312151 1.090551 2.180854 2.756620 4.192752 46 H 5.999132 4.214098 2.776112 2.167618 1.091814 47 H 6.795988 4.718346 3.511372 2.173252 1.092585 48 H 5.799675 4.243668 2.823011 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736593 6.614951 5.704188 0.000000 20 C 3.596193 2.537574 1.474789 4.229500 0.000000 21 C 4.717047 3.035907 2.503715 3.720471 1.399704 22 C 5.972915 4.412312 3.775664 2.453975 2.420679 23 C 6.317339 5.203705 4.268155 1.436046 2.793456 24 C 5.537446 4.938048 3.764285 2.455228 2.420246 25 C 4.154599 3.755565 2.486373 3.722112 1.399242 26 C 3.866637 6.242936 5.753668 10.278347 6.758722 27 C 4.884787 7.246045 6.565729 10.526867 7.380042 28 C 6.140780 8.539155 7.919686 11.864986 8.761951 29 C 6.585649 8.989619 8.556584 12.904611 9.549837 30 C 5.872360 8.207758 7.956099 12.711710 9.085133 31 C 4.525009 6.841369 6.597615 11.465440 7.750615 32 H 6.780043 7.966924 7.062574 8.829043 7.132833 33 H 5.700977 7.616080 7.188859 11.217095 8.037728 34 H 2.481460 4.224671 3.204918 7.087600 3.796199 35 H 2.119681 4.264084 4.328119 9.794128 5.699114 36 H 3.490838 1.079674 2.207519 6.609675 2.938113 37 H 4.822421 2.754804 2.728488 4.585926 2.160050 38 H 6.860750 5.079422 4.649799 2.673079 3.404079 39 H 6.179345 5.874711 4.633345 2.675294 3.403525 40 H 3.775077 4.020378 2.684437 4.596281 2.149502 41 H 4.907966 7.152628 6.297685 9.772826 6.925318 42 H 7.651336 10.057701 9.634831 13.924548 10.622266 43 H 6.514098 8.762508 8.651961 13.599482 9.855863 44 H 3.363595 5.099467 4.955993 9.799506 6.064741 45 H 2.570049 3.919295 3.501426 8.039285 4.420395 46 H 2.772233 4.812537 4.207001 8.592359 5.106182 47 H 2.698703 4.503853 4.416058 9.461368 5.608314 48 H 3.440160 5.718020 5.414204 10.252373 6.540123 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012322 9.052148 9.014325 7.922945 6.718134 27 C 8.692141 9.598382 9.362294 8.159019 7.080262 28 C 10.075371 10.982270 10.724405 9.501509 8.446422 29 C 10.825147 11.831701 11.701245 10.534205 9.397809 30 C 10.295011 11.401546 11.433213 10.360132 9.134954 31 C 8.937169 10.067623 10.158360 9.135155 7.878179 32 H 7.880259 8.311960 8.044994 7.305299 6.819386 33 H 9.037157 9.991938 10.050045 9.160588 8.115533 34 H 5.110729 5.994688 5.835188 4.726585 3.549386 35 H 6.792853 8.061734 8.388444 7.536656 6.163749 36 H 2.942333 4.260800 5.270694 5.277380 4.277879 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256299 9.047663 8.679530 7.423673 6.446612 42 H 11.903500 12.899102 12.741070 11.554622 10.439835 43 H 11.018197 12.176888 12.292374 11.266041 10.008235 44 H 7.000151 8.154206 8.478729 7.726784 6.501465 45 H 5.336883 6.428493 6.730394 6.030559 4.854784 46 H 6.465611 7.451430 7.321017 6.159117 4.928306 47 H 6.815407 7.970549 8.111136 7.135653 5.820587 48 H 7.845764 8.947511 8.940196 7.825678 6.543617 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394707 2.379139 2.721585 2.393541 1.384112 32 H 5.588980 5.528950 6.322419 7.096247 7.144148 33 H 3.023810 3.480637 3.855723 3.864063 3.446798 34 H 3.197693 3.607137 4.991972 5.875996 5.636103 35 H 2.754825 4.036852 4.995667 5.051043 4.095080 36 H 7.296100 8.320882 9.608739 10.028323 9.201676 37 H 8.305303 9.125394 10.493544 11.128370 10.474038 38 H 10.022496 10.613273 11.997760 12.816793 12.340960 39 H 8.154264 8.206767 9.497256 10.623184 10.590210 40 H 5.914933 6.162802 7.507636 8.508328 8.336466 41 H 2.145051 1.081632 2.146789 3.402989 3.867631 42 H 3.906950 3.403545 2.146330 1.083172 2.163020 43 H 3.409395 3.869069 3.378800 2.163071 1.083479 44 H 2.742121 3.978632 4.912111 4.969496 4.043580 45 H 3.460850 4.470141 5.690294 6.118078 5.425898 46 H 3.332964 3.680913 4.777386 5.484318 5.256252 47 H 4.013247 4.746126 5.673333 5.998709 5.435540 48 H 2.670727 3.206786 3.962174 4.280351 3.887623 31 32 33 34 35 31 C 0.000000 32 H 6.439375 0.000000 33 H 2.994049 4.160184 0.000000 34 H 4.436748 4.953813 4.880519 0.000000 35 H 2.819288 7.125996 4.743058 3.509938 0.000000 36 H 7.838003 8.775800 8.548792 5.263591 5.209430 37 H 9.094850 8.332776 9.212029 5.639278 6.803574 38 H 10.992847 9.053435 10.825981 7.014364 8.929204 39 H 9.440690 7.361134 9.436580 5.011217 8.075687 40 H 7.137052 6.476435 7.538123 2.776245 5.624057 41 H 3.366581 5.174912 4.046722 3.163922 4.519907 42 H 3.386850 7.860352 4.626226 6.928849 6.059037 43 H 2.134961 7.939566 3.984795 6.557968 4.567210 44 H 2.809862 5.157836 2.720552 3.624608 2.575038 45 H 4.109249 4.588654 3.807002 2.528592 3.066306 46 H 4.263248 7.366525 6.151102 2.671088 3.060888 47 H 4.439921 8.572600 6.761848 3.919011 2.516864 48 H 3.085712 7.837855 5.633255 3.762636 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338267 0.000000 38 H 4.727924 2.459891 0.000000 39 H 6.287891 4.955361 4.299528 0.000000 40 H 4.742978 4.295670 4.955472 2.474565 0.000000 41 H 8.228338 8.801307 10.084829 7.368877 5.484649 42 H 11.092425 12.211511 13.888538 11.603270 9.530804 43 H 9.706865 11.113056 13.084258 11.548893 9.251666 44 H 5.989999 6.998959 8.950069 8.253419 6.082982 45 H 4.825385 5.436163 7.239994 6.608422 4.563992 46 H 5.823905 6.904146 8.479687 6.379513 4.038223 47 H 5.396306 7.008749 8.906539 7.545398 5.146822 48 H 6.716043 8.127196 9.938990 8.087305 5.699833 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460329 5.965953 4.524024 0.000000 45 H 4.538970 7.172949 6.080326 1.773376 0.000000 46 H 3.519531 6.445633 6.091323 4.761690 4.401847 47 H 4.914030 6.919831 6.017094 4.919058 4.847795 48 H 3.562780 5.182937 4.587405 4.429207 4.751764 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327632 0.0729496 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5802213336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5377705639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000126 -0.000055 0.000066 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 6.88D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3663 3476. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3674 3476. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 6 cycles NFock= 6 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 -0.000000392 0.000000413 0.000000243 2 9 -0.000000040 0.000001110 0.000000656 3 9 -0.000000540 0.000000875 0.000000302 4 8 0.000000187 0.000000198 -0.000000717 5 7 0.000000168 -0.000000579 0.000000461 6 7 0.000000314 -0.000000258 0.000000197 7 7 0.000001194 -0.000000105 0.000000767 8 7 0.000000257 -0.000000161 0.000000217 9 7 -0.000000216 -0.000002108 -0.000001161 10 6 0.000000716 -0.000000370 0.000000426 11 6 0.000000415 0.000000122 0.000000909 12 6 0.000000397 0.000000480 0.000000601 13 6 0.000000221 0.000000167 0.000000563 14 6 -0.000000170 0.000000398 0.000000052 15 6 -0.000000444 0.000000607 -0.000000285 16 6 -0.000000212 0.000000351 0.000000066 17 6 0.000000305 -0.000000173 -0.000000314 18 6 -0.000000181 -0.000000353 -0.000000156 19 6 -0.000000056 -0.000001752 -0.000001152 20 6 -0.000000301 -0.000000619 -0.000000504 21 6 -0.000000097 -0.000000810 -0.000000619 22 6 -0.000000025 -0.000001348 -0.000000471 23 6 -0.000000146 -0.000001358 -0.000000695 24 6 0.000000022 -0.000001193 -0.000001035 25 6 -0.000000452 -0.000000758 -0.000000815 26 6 0.000000044 0.000000479 0.000000612 27 6 -0.000000011 0.000000494 0.000000051 28 6 -0.000000092 0.000001012 -0.000000292 29 6 -0.000000098 0.000001147 0.000000729 30 6 0.000000156 0.000001270 0.000000435 31 6 -0.000000335 0.000001352 0.000000138 32 1 0.000000625 -0.000000787 0.000000421 33 1 0.000000389 0.000000448 0.000000695 34 1 -0.000000191 -0.000000203 0.000000072 35 1 -0.000000219 0.000000719 0.000000266 36 1 0.000000128 -0.000000189 -0.000000132 37 1 0.000000196 -0.000000861 -0.000000274 38 1 0.000000101 -0.000001491 -0.000000597 39 1 -0.000000337 -0.000001217 -0.000001010 40 1 -0.000000309 -0.000000540 -0.000000668 41 1 -0.000000038 0.000000184 0.000000071 42 1 -0.000000124 0.000001325 0.000000658 43 1 0.000000156 0.000001375 0.000000962 44 1 0.000000241 0.000000350 0.000000708 45 1 0.000000288 -0.000000112 0.000000385 46 1 -0.000000515 0.000000601 -0.000000363 47 1 -0.000000528 0.000000880 -0.000000229 48 1 -0.000000453 0.000000986 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000760 RMS 0.000000144 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 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 DE= -2.17D-08 DEPred=-2.19D-08 R= 9.92D-01 Trust test= 9.92D-01 RLast= 1.02D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 0 Eigenvalues --- 0.00000 0.00015 0.00055 0.00150 0.00317 Eigenvalues --- 0.00365 0.00563 0.00651 0.00816 0.00990 Eigenvalues --- 0.01198 0.01399 0.01503 0.01862 0.01867 Eigenvalues --- 0.01905 0.01966 0.02028 0.02071 0.02111 Eigenvalues --- 0.02141 0.02159 0.02180 0.02220 0.02241 Eigenvalues --- 0.02278 0.02295 0.02316 0.02389 0.02467 Eigenvalues --- 0.02652 0.02946 0.03138 0.03304 0.03564 Eigenvalues --- 0.03995 0.04345 0.04714 0.05081 0.05265 Eigenvalues --- 0.05357 0.05611 0.05800 0.06172 0.06823 Eigenvalues --- 0.07284 0.08097 0.08282 0.08706 0.10103 Eigenvalues --- 0.11170 0.11604 0.13381 0.13915 0.14248 Eigenvalues --- 0.14453 0.14853 0.15013 0.15205 0.15393 Eigenvalues --- 0.15659 0.15855 0.15921 0.16010 0.16301 Eigenvalues --- 0.16550 0.17713 0.17780 0.18836 0.19890 Eigenvalues --- 0.20251 0.20657 0.20851 0.21538 0.21671 Eigenvalues --- 0.22071 0.22482 0.22933 0.23110 0.23742 Eigenvalues --- 0.24282 0.24364 0.24642 0.25241 0.26475 Eigenvalues --- 0.26731 0.27124 0.27902 0.29119 0.29800 Eigenvalues --- 0.30214 0.31886 0.32422 0.32854 0.33860 Eigenvalues --- 0.34120 0.34404 0.34468 0.34603 0.34932 Eigenvalues --- 0.35282 0.35353 0.35461 0.35523 0.35567 Eigenvalues --- 0.35789 0.35883 0.35974 0.36447 0.36687 Eigenvalues --- 0.37218 0.37771 0.38288 0.39082 0.39826 Eigenvalues --- 0.42139 0.42550 0.43402 0.43728 0.44216 Eigenvalues --- 0.45114 0.45879 0.46700 0.47421 0.47949 Eigenvalues --- 0.48420 0.48878 0.49252 0.49638 0.50205 Eigenvalues --- 0.51905 0.53027 0.53765 0.54661 0.58119 Eigenvalues --- 0.62140 0.67158 1.25932 Eigenvalue 1 is 2.33D-06 Eigenvector: D63 D65 D67 D19 D13 1 -0.27661 -0.25548 -0.24768 -0.21899 0.20046 D18 D12 D64 D105 D101 1 -0.19697 0.19186 -0.19063 -0.18092 0.17557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 129 128 127 126 125 RFO step: Lambda=-8.96210629D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.01788 0.00069 0.02922 0.00011 -0.04790 Iteration 1 RMS(Cart)= 0.00025918 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 3.27889 0.00000 0.00000 0.00003 0.00003 3.27893 R2 3.24821 0.00000 0.00000 -0.00001 -0.00001 3.24820 R3 2.56252 0.00000 0.00000 0.00001 0.00001 2.56253 R4 2.53651 0.00000 0.00000 -0.00002 -0.00002 2.53649 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00003 0.00003 2.55480 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 -0.00003 -0.00003 2.73138 R10 2.49397 0.00000 0.00000 0.00001 0.00001 2.49398 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49326 0.00000 0.00000 -0.00002 -0.00002 2.49324 R13 2.46042 0.00000 0.00000 0.00002 0.00002 2.46044 R14 2.60680 0.00000 0.00000 -0.00003 -0.00003 2.60677 R15 2.19099 0.00000 0.00000 0.00001 0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00004 0.00004 2.93605 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00003 0.00003 2.06087 R21 2.95600 0.00000 0.00000 0.00001 0.00001 2.95601 R22 2.88413 0.00000 0.00000 -0.00002 -0.00002 2.88411 R23 2.90150 0.00000 0.00000 -0.00001 -0.00001 2.90150 R24 2.84635 0.00000 0.00000 0.00001 0.00001 2.84636 R25 2.06456 0.00000 0.00000 0.00002 0.00002 2.06459 R26 2.06323 0.00000 0.00000 -0.00001 -0.00001 2.06322 R27 2.06469 0.00000 0.00000 0.00001 0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R29 2.58123 0.00000 0.00000 -0.00001 -0.00001 2.58122 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04028 R31 2.78695 0.00000 0.00000 -0.00002 -0.00002 2.78692 R32 2.71373 0.00000 0.00000 -0.00001 -0.00001 2.71373 R33 2.64506 0.00000 0.00000 -0.00001 -0.00001 2.64504 R34 2.64418 0.00000 0.00000 -0.00001 -0.00001 2.64417 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00002 0.00002 2.63340 R44 2.63561 0.00000 0.00000 -0.00001 -0.00001 2.63561 R45 2.61835 0.00000 0.00000 0.00001 0.00001 2.61835 R46 2.04399 0.00000 0.00000 0.00002 0.00002 2.04400 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61771 R48 2.62742 0.00000 0.00000 -0.00001 -0.00001 2.62741 R49 2.04690 0.00000 0.00000 -0.00001 -0.00001 2.04689 R50 2.61559 0.00000 0.00000 -0.00001 -0.00001 2.61558 R51 2.04748 0.00000 0.00000 -0.00001 -0.00001 2.04747 A1 1.56240 0.00000 0.00000 -0.00003 -0.00003 1.56237 A2 1.86624 0.00000 0.00000 -0.00001 -0.00001 1.86624 A3 1.91282 0.00000 0.00000 -0.00004 -0.00004 1.91278 A4 2.10773 0.00000 0.00000 0.00003 0.00003 2.10776 A5 2.26041 0.00000 0.00000 0.00001 0.00001 2.26041 A6 1.78667 0.00000 0.00000 0.00003 0.00003 1.78671 A7 1.78515 0.00000 0.00000 0.00003 0.00003 1.78518 A8 1.95873 0.00000 0.00000 -0.00001 -0.00001 1.95872 A9 2.01091 0.00000 0.00000 -0.00004 -0.00004 2.01087 A10 2.12208 0.00000 0.00000 0.00002 0.00002 2.12210 A11 2.15017 0.00000 0.00000 0.00002 0.00002 2.15019 A12 1.92920 0.00000 0.00000 0.00002 0.00002 1.92922 A13 2.14409 0.00000 0.00000 -0.00002 -0.00002 2.14407 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95482 0.00000 0.00000 0.00002 0.00002 1.95484 A16 1.90521 0.00000 0.00000 0.00001 0.00001 1.90522 A17 1.85636 0.00000 0.00000 -0.00005 -0.00005 1.85631 A18 1.92897 0.00000 0.00000 0.00002 0.00002 1.92899 A19 1.91795 0.00000 0.00000 -0.00003 -0.00003 1.91792 A20 1.89844 0.00000 0.00000 0.00003 0.00003 1.89848 A21 1.91615 0.00000 0.00000 0.00001 0.00001 1.91616 A22 1.92927 0.00000 0.00000 -0.00002 -0.00002 1.92925 A23 1.86726 0.00000 0.00000 0.00002 0.00002 1.86728 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00001 0.00001 1.90706 A26 1.92706 0.00000 0.00000 -0.00003 -0.00003 1.92704 A27 1.94248 0.00000 0.00000 0.00002 0.00002 1.94249 A28 1.92715 0.00000 0.00000 -0.00006 -0.00006 1.92709 A29 1.88483 0.00000 0.00000 0.00002 0.00002 1.88485 A30 1.91544 0.00000 0.00000 0.00004 0.00004 1.91548 A31 1.90344 0.00000 0.00000 0.00001 0.00001 1.90345 A32 1.88934 0.00000 0.00000 -0.00003 -0.00003 1.88931 A33 1.92060 0.00000 0.00000 0.00003 0.00003 1.92062 A34 1.92757 0.00000 0.00000 -0.00001 -0.00001 1.92757 A35 1.92814 0.00000 0.00000 -0.00003 -0.00003 1.92811 A36 1.89976 0.00000 0.00000 0.00001 0.00001 1.89977 A37 1.89525 0.00000 0.00000 0.00001 0.00001 1.89526 A38 1.89180 0.00000 0.00000 -0.00001 -0.00001 1.89179 A39 1.98442 0.00000 0.00000 0.00002 0.00002 1.98444 A40 2.14244 0.00000 0.00000 0.00001 0.00001 2.14245 A41 2.15625 0.00000 0.00000 -0.00003 -0.00003 2.15623 A42 1.92611 0.00000 0.00000 0.00003 0.00003 1.92614 A43 2.11165 0.00000 0.00000 -0.00004 -0.00004 2.11162 A44 2.24516 0.00000 0.00000 0.00001 0.00001 2.24517 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99301 A46 2.08165 0.00000 0.00000 -0.00001 -0.00001 2.08164 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00002 0.00002 2.11415 A49 2.09037 0.00000 0.00000 -0.00001 -0.00001 2.09036 A50 2.07869 0.00000 0.00000 -0.00001 -0.00001 2.07868 A51 2.10674 0.00000 0.00000 0.00001 0.00001 2.10674 A52 2.09897 0.00000 0.00000 0.00002 0.00002 2.09899 A53 2.07730 0.00000 0.00000 -0.00003 -0.00003 2.07728 A54 2.08902 0.00000 0.00000 0.00001 0.00001 2.08902 A55 2.10087 0.00000 0.00000 -0.00001 -0.00001 2.10086 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00002 0.00002 2.09229 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 -0.00002 -0.00002 2.09616 A60 2.08977 0.00000 0.00000 0.00001 0.00001 2.08977 A61 2.09319 0.00000 0.00000 -0.00001 -0.00001 2.09318 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A63 2.10591 0.00000 0.00000 0.00001 0.00001 2.10592 A64 2.08381 0.00000 0.00000 -0.00001 -0.00001 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00002 0.00002 2.09808 A67 2.14013 0.00000 0.00000 -0.00004 -0.00004 2.14009 A68 2.04448 0.00000 0.00000 0.00002 0.00002 2.04450 A69 2.09336 0.00000 0.00000 -0.00002 -0.00002 2.09333 A70 2.08756 0.00000 0.00000 0.00002 0.00002 2.08758 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00001 0.00001 2.06337 A76 2.09984 0.00000 0.00000 -0.00001 -0.00001 2.09983 A77 2.11998 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00003 -0.00003 -0.03452 D49 -3.14059 0.00000 0.00000 0.00006 0.00006 -3.14054 D50 2.03895 0.00000 0.00000 0.00000 0.00000 2.03895 D51 -1.06716 0.00000 0.00000 0.00009 0.00009 -1.06707 D52 -2.13478 0.00000 0.00000 -0.00001 -0.00001 -2.13479 D53 1.04229 0.00000 0.00000 0.00008 0.00008 1.04238 D54 1.00279 0.00000 0.00000 0.00002 0.00003 1.00282 D55 3.10063 0.00000 0.00000 0.00004 0.00004 3.10067 D56 -1.08979 0.00000 0.00000 0.00001 0.00001 -1.08978 D57 -1.13577 0.00000 0.00000 0.00006 0.00006 -1.13571 D58 0.96206 0.00000 0.00000 0.00008 0.00008 0.96214 D59 3.05483 0.00000 0.00000 0.00005 0.00005 3.05488 D60 3.08044 0.00000 0.00000 0.00007 0.00007 3.08051 D61 -1.10491 0.00000 0.00000 0.00009 0.00009 -1.10482 D62 0.98786 0.00000 0.00000 0.00006 0.00006 0.98792 D63 2.36425 0.00000 0.00000 -0.00023 -0.00023 2.36402 D64 -0.79069 0.00000 0.00000 -0.00021 -0.00021 -0.79090 D65 -1.77131 0.00000 0.00000 -0.00022 -0.00022 -1.77153 D66 1.35694 0.00000 0.00000 -0.00020 -0.00020 1.35674 D67 0.30437 0.00000 0.00000 -0.00021 -0.00021 0.30416 D68 -2.85057 0.00000 0.00000 -0.00018 -0.00019 -2.85076 D69 -0.01444 0.00000 0.00000 0.00003 0.00003 -0.01441 D70 3.13940 0.00000 0.00000 -0.00001 -0.00001 3.13939 D71 3.10243 0.00000 0.00000 0.00001 0.00001 3.10244 D72 -0.02691 0.00000 0.00000 -0.00004 -0.00004 -0.02694 D73 2.83035 0.00000 0.00000 -0.00018 -0.00018 2.83017 D74 -0.31030 0.00000 0.00000 -0.00010 -0.00010 -0.31039 D75 -0.32406 0.00000 0.00000 -0.00013 -0.00013 -0.32419 D76 2.81848 0.00000 0.00000 -0.00005 -0.00005 2.81843 D77 3.12988 0.00000 0.00000 0.00011 0.00011 3.12999 D78 -0.03199 0.00000 0.00000 0.00005 0.00005 -0.03194 D79 -0.01264 0.00000 0.00000 0.00002 0.00002 -0.01262 D80 3.10866 0.00000 0.00000 -0.00003 -0.00003 3.10863 D81 -3.13348 0.00000 0.00000 -0.00009 -0.00009 -3.13358 D82 0.00279 0.00000 0.00000 -0.00008 -0.00008 0.00271 D83 0.00903 0.00000 0.00000 -0.00001 -0.00001 0.00902 D84 -3.13789 0.00000 0.00000 0.00001 0.00001 -3.13788 D85 0.00728 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13878 0.00000 0.00000 -0.00006 -0.00006 3.13872 D87 -3.11428 0.00000 0.00000 0.00004 0.00004 -3.11424 D88 0.01722 0.00000 0.00000 -0.00001 -0.00001 0.01721 D89 3.13985 0.00000 0.00000 -0.00004 -0.00004 3.13980 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12974 0.00000 0.00000 0.00004 0.00004 -3.12969 D93 3.13979 0.00000 0.00000 0.00006 0.00006 3.13984 D94 0.00055 0.00000 0.00000 0.00005 0.00005 0.00060 D95 -0.00536 0.00000 0.00000 0.00001 0.00001 -0.00535 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13859 D97 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D98 -3.13637 0.00000 0.00000 -0.00002 -0.00002 -3.13639 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 -0.00001 -0.00001 0.00285 D101 -3.10716 0.00000 0.00000 0.00015 0.00015 -3.10701 D102 0.02516 0.00000 0.00000 0.00011 0.00011 0.02527 D103 0.00085 0.00000 0.00000 0.00007 0.00007 0.00091 D104 3.13316 0.00000 0.00000 0.00003 0.00003 3.13319 D105 -0.02554 0.00000 0.00000 -0.00014 -0.00014 -0.02568 D106 3.10529 0.00000 0.00000 -0.00014 -0.00014 3.10515 D107 -3.13267 0.00000 0.00000 -0.00005 -0.00005 -3.13272 D108 -0.00185 0.00000 0.00000 -0.00005 -0.00005 -0.00190 D109 3.14048 0.00000 0.00000 -0.00001 -0.00001 3.14047 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00003 0.00003 0.00827 D112 -3.13151 0.00000 0.00000 0.00004 0.00004 -3.13147 D113 -3.14110 0.00000 0.00000 -0.00007 -0.00007 -3.14118 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 -0.00008 -0.00008 -0.00144 D116 3.13887 0.00000 0.00000 -0.00001 -0.00001 3.13887 D117 0.00039 0.00000 0.00000 0.00009 0.00009 0.00048 D118 3.14130 0.00000 0.00000 0.00009 0.00009 3.14139 D119 -3.13983 0.00000 0.00000 0.00002 0.00002 -3.13981 D120 0.00108 0.00000 0.00000 0.00001 0.00001 0.00110 D121 3.13226 0.00000 0.00000 -0.00003 -0.00003 3.13223 D122 0.00124 0.00000 0.00000 -0.00003 -0.00003 0.00121 D123 -0.00867 0.00000 0.00000 -0.00002 -0.00002 -0.00869 D124 -3.13969 0.00000 0.00000 -0.00002 -0.00002 -3.13971 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001281 0.000006 NO RMS Displacement 0.000259 0.000004 NO Predicted change in Energy=-1.064101D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989268 7.926187 6.668506 2 9 0 -2.028136 10.802394 2.837208 3 9 0 2.391188 9.503529 -0.018315 4 8 0 1.075250 8.397795 4.447004 5 7 0 1.119962 11.156027 5.091993 6 7 0 2.129478 10.893263 5.951980 7 7 0 2.734178 12.506994 4.486132 8 7 0 -0.506366 7.357789 6.483710 9 7 0 3.781057 4.284112 11.991595 10 6 0 3.068884 11.727936 5.548745 11 6 0 1.502097 12.113052 4.226303 12 6 0 -0.106906 10.393187 5.136800 13 6 0 -0.065899 9.168182 4.182004 14 6 0 -1.361410 8.310668 4.364244 15 6 0 -1.360417 7.093110 3.428816 16 6 0 -1.492568 7.854204 5.793639 17 6 0 -2.205963 7.240483 8.036268 18 6 0 -0.887205 7.011827 7.763606 19 6 0 2.993881 4.748969 11.278486 20 6 0 0.112479 6.436648 8.682717 21 6 0 -0.104720 6.412917 10.065255 22 6 0 0.834411 5.857993 10.919602 23 6 0 2.016812 5.323106 10.396489 24 6 0 2.249492 5.351011 9.017617 25 6 0 1.301407 5.904760 8.171436 26 6 0 0.050704 9.656684 2.740798 27 6 0 1.176503 9.341384 1.982444 28 6 0 1.295413 9.822108 0.688390 29 6 0 0.327191 10.619439 0.100441 30 6 0 -0.801565 10.940775 0.845943 31 6 0 -0.918381 10.458365 2.137989 32 1 0 4.028519 11.781346 6.042515 33 1 0 0.858361 12.484958 3.442090 34 1 0 0.938780 7.978459 5.313753 35 1 0 -2.220513 8.942419 4.126634 36 1 0 -2.753836 7.027854 8.941981 37 1 0 -1.005706 6.847473 10.484584 38 1 0 0.661799 5.844918 11.989652 39 1 0 3.167733 4.938352 8.615593 40 1 0 1.476007 5.923801 7.102181 41 1 0 1.956696 8.728585 2.413401 42 1 0 0.456432 10.978678 -0.913214 43 1 0 -1.590872 11.560742 0.437833 44 1 0 -0.943843 11.046083 4.885489 45 1 0 -0.221713 10.056398 6.167687 46 1 0 -0.473919 6.482273 3.610614 47 1 0 -2.250542 6.482182 3.596726 48 1 0 -1.354329 7.413589 2.384595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886224 0.000000 3 F 8.726447 5.419547 0.000000 4 O 4.655942 4.243177 4.784706 0.000000 5 N 5.459215 3.888397 5.519240 2.832994 0.000000 6 N 5.959741 5.195750 6.135493 3.098985 1.351942 7 N 7.648816 5.320174 5.424803 4.431602 2.190405 8 N 2.553826 5.241952 7.434806 2.780520 4.359866 9 N 9.350791 12.650594 13.168599 9.009142 10.095007 10 C 7.239362 5.847108 6.033193 4.034631 2.081826 11 C 6.608068 4.013721 5.061311 3.746204 1.345862 12 C 4.091481 3.024351 5.797170 2.419691 1.445385 13 C 4.033774 2.886087 4.877746 1.402121 2.487141 14 C 2.847344 2.997510 5.891666 2.439621 3.844853 15 C 3.720587 3.815054 5.636255 2.944721 5.042394 16 C 1.735133 4.209411 7.182105 2.950017 4.268448 17 C 1.718875 6.304686 9.546281 4.998855 5.921320 18 C 2.540466 6.319773 8.804246 4.095362 5.323593 19 C 8.194187 11.537755 12.271381 7.978987 9.101355 20 C 3.987055 7.603417 9.502959 4.765951 6.015053 21 C 4.706220 8.672467 10.837888 6.074274 6.980707 22 C 6.080277 9.897796 11.634067 6.957235 7.881100 23 C 6.762745 10.174819 11.228724 6.762886 7.935049 24 C 6.292413 9.285103 9.945429 5.617138 7.098209 25 C 4.975425 7.970362 9.011703 4.487512 6.090296 26 C 5.259557 2.375610 3.621329 2.354917 2.986546 27 C 6.427722 3.624209 2.346228 2.640959 3.600753 28 C 7.597026 4.077299 1.342254 4.025459 4.604546 29 C 7.835304 3.615375 2.349348 4.938411 5.082520 30 C 6.912021 2.342812 3.606423 4.791329 4.665570 31 C 5.588030 1.356031 4.063816 3.681312 3.656188 32 H 8.031404 6.922096 6.678545 4.766117 3.123175 33 H 6.782065 3.395404 4.817974 4.214474 2.134636 34 H 4.155436 4.786489 5.732912 0.972482 3.190446 35 H 2.843382 2.271374 6.226013 3.355787 4.121984 36 H 2.455834 7.214017 10.624836 6.061638 6.846206 37 H 4.434027 8.670012 11.353608 6.571624 7.222336 38 H 6.780602 10.750793 12.671523 7.973686 8.717540 39 H 7.115264 9.735183 9.797359 5.807183 7.434287 40 H 4.912871 7.366796 8.022062 3.651194 5.616388 41 H 6.573608 4.512116 2.588931 2.240962 3.710452 42 H 8.869782 4.502202 2.592333 5.981290 6.044356 43 H 7.347570 2.554074 4.505218 5.760720 5.401261 44 H 4.134811 2.330350 6.127739 3.358933 2.077022 45 H 3.528169 3.861575 6.737918 2.719159 2.041175 46 H 4.214566 4.655878 5.523219 2.601672 5.155474 47 H 3.473716 4.392103 6.613828 3.931086 5.953231 48 H 4.613857 3.484664 4.916373 3.335423 5.240034 6 7 8 9 10 6 N 0.000000 7 N 2.262410 0.000000 8 N 4.441845 6.403573 0.000000 9 N 9.104150 11.182295 7.626682 0.000000 10 C 1.319758 1.359451 5.723177 9.870564 0.000000 11 C 2.204417 1.319365 5.634034 11.259917 2.086143 12 C 2.432285 3.600460 3.344753 9.971222 3.469423 13 C 3.305813 4.368133 2.961315 9.982130 4.271672 14 C 4.623527 5.864968 2.476128 10.041643 5.719114 15 C 5.743421 6.869772 3.183055 10.375279 6.752364 16 C 4.730768 6.420546 1.302006 8.886582 5.989375 17 C 6.040125 8.046403 2.304958 7.760744 7.358602 18 C 5.239076 7.352083 1.379443 6.863599 6.542014 19 C 8.177482 10.314576 6.484408 1.159423 9.030036 20 C 5.602377 7.831586 2.463149 5.388928 6.823477 21 C 6.479519 8.736345 3.725797 4.831342 7.662901 22 C 7.190856 9.444992 4.870750 3.508417 8.264091 23 C 7.126921 9.330337 5.080965 2.595464 8.101193 24 C 6.334752 8.483948 4.247658 3.511198 7.305453 25 C 5.522395 7.695700 2.868407 4.834126 6.626603 26 C 4.020214 4.286197 4.427712 11.329489 4.613465 27 C 4.367345 4.326187 5.198854 11.512723 4.689908 28 C 5.435846 4.868419 6.550192 12.830054 5.513659 29 C 6.128926 5.347031 7.216599 13.909174 6.199167 30 C 5.887690 5.310885 6.686505 13.767250 6.141364 31 C 4.901541 4.801233 5.354308 12.541916 5.398458 32 H 2.098391 2.150398 6.350409 9.573992 1.080537 33 H 3.232457 2.146904 6.115700 12.202052 3.146028 34 H 3.212659 4.941259 1.960224 8.143728 4.318697 35 H 5.104910 6.114279 3.317402 10.935094 6.144854 36 H 6.908564 8.943929 3.347100 7.715769 8.216380 37 H 6.836834 9.055293 4.064081 5.635158 8.048833 38 H 8.005832 10.246015 5.828275 3.487963 9.049268 39 H 6.605587 8.632773 4.888518 3.493076 7.450757 40 H 5.142523 7.194800 2.523614 5.648735 6.215980 41 H 4.151774 4.379163 4.951078 10.715570 4.479224 42 H 7.066631 6.056139 8.291701 14.913231 7.010222 43 H 6.685234 5.999181 7.442687 14.672981 6.918288 44 H 3.256694 3.977635 4.043415 10.887868 4.123931 45 H 2.504990 4.191700 2.731919 9.124656 3.742347 46 H 5.631741 6.881547 3.003708 9.652853 6.620029 47 H 6.647514 7.869997 3.484755 10.568137 7.721698 48 H 6.080401 6.861131 4.186275 11.334031 6.941920 11 12 13 14 15 11 C 0.000000 12 C 2.525041 0.000000 13 C 3.336590 1.553691 0.000000 14 C 4.762019 2.550982 1.564254 0.000000 15 C 5.833506 3.921608 2.559101 1.535407 0.000000 16 C 5.437126 2.966130 2.521763 1.506230 2.487793 17 C 7.211622 4.769958 4.811575 3.916928 4.686714 18 C 6.651600 4.352307 4.260551 3.669812 4.361301 19 C 10.304778 8.899010 8.902346 8.914090 9.277512 20 C 7.349302 5.317505 5.267781 4.932900 5.495802 21 C 8.316656 6.334999 6.496586 6.138586 6.788354 22 C 9.185414 7.409106 7.560631 7.335527 7.902826 23 C 9.189097 7.607906 7.598824 7.531659 7.942736 24 C 8.321087 6.785049 6.581412 6.591817 6.877575 25 C 7.358481 5.598066 5.332450 5.231988 5.566860 26 C 3.216677 2.511594 1.526206 2.537992 3.006085 27 C 3.580930 3.564182 2.532118 3.629924 3.685470 28 C 4.219949 4.699041 3.806065 4.780698 4.691567 29 C 4.542469 5.060094 4.349692 5.134376 5.134306 30 C 4.255341 4.381080 3.848714 4.428243 4.667770 31 C 3.599688 3.107347 2.563063 3.124914 3.631332 32 H 3.129132 4.455227 5.201383 6.626728 7.606025 33 H 1.080601 2.859946 3.521750 4.816892 5.830538 34 H 4.312162 2.637363 1.925014 2.510539 3.102119 35 H 4.890877 2.755449 2.167118 1.092532 2.155611 36 H 8.136943 5.728098 5.870553 4.953800 5.686903 37 H 8.554618 6.479098 6.781699 6.302858 7.068947 38 H 10.013251 8.260704 8.516631 8.265600 8.884551 39 H 8.574179 7.251241 6.928532 7.068212 7.214554 40 H 6.824822 5.132616 4.629354 4.609161 4.786041 41 H 3.866250 3.800824 2.722516 3.871727 3.835243 42 H 5.366084 6.104329 5.432492 6.186630 6.103426 43 H 4.921789 5.064152 4.697734 5.102190 5.381341 44 H 2.748740 1.090822 2.189106 2.815768 4.233371 45 H 3.312148 1.090567 2.180858 2.756607 4.192748 46 H 5.999116 4.214166 2.776162 2.167631 1.091811 47 H 6.795982 4.718365 3.511384 2.173247 1.092589 48 H 5.799656 4.243666 2.823000 2.173433 1.092310 16 17 18 19 20 16 C 0.000000 17 C 2.432072 0.000000 18 C 2.226396 1.365925 0.000000 19 C 7.736554 6.614983 5.704186 0.000000 20 C 3.596167 2.537562 1.474776 4.229510 0.000000 21 C 4.717005 3.035930 2.503709 3.720482 1.399696 22 C 5.972871 4.412342 3.775659 2.453985 2.420678 23 C 6.317313 5.203730 4.268157 1.436042 2.793470 24 C 5.537420 4.938039 3.764269 2.455219 2.420246 25 C 4.154582 3.755539 2.486352 3.722107 1.399236 26 C 3.866582 6.242803 5.753569 10.278136 6.758613 27 C 4.884756 7.245940 6.565635 10.526611 7.379925 28 C 6.140770 8.539072 7.919609 11.864724 8.761846 29 C 6.585632 8.989526 8.556503 12.904354 9.549728 30 C 5.872316 8.207636 7.956007 12.711485 9.085025 31 C 4.524943 6.841223 6.597512 11.465238 7.750506 32 H 6.779881 7.966383 7.062211 8.828375 7.132450 33 H 5.700923 7.615844 7.188718 11.216732 8.037572 34 H 2.481367 4.224466 3.204744 7.087389 3.796034 35 H 2.119674 4.264040 4.328101 9.794075 5.699090 36 H 3.490804 1.079672 2.207518 6.609752 2.938113 37 H 4.822397 2.754872 2.728511 4.585924 2.160056 38 H 6.860693 5.079459 4.649790 2.673101 3.404073 39 H 6.179323 5.874695 4.633326 2.675274 3.403524 40 H 3.775073 4.020332 2.684409 4.596270 2.149491 41 H 4.907950 7.152540 6.297598 9.772555 6.925203 42 H 7.651327 10.057619 9.634754 13.924277 10.622158 43 H 6.514042 8.762374 8.651863 13.599264 9.855753 44 H 3.363618 5.099309 4.956006 9.799476 6.064788 45 H 2.569949 3.918956 3.501321 8.039223 4.420367 46 H 2.772262 4.812616 4.206967 8.592220 5.106091 47 H 2.698777 4.504059 4.416119 9.461366 5.608319 48 H 3.440178 5.718099 5.414183 10.252240 6.540051 21 22 23 24 25 21 C 0.000000 22 C 1.385575 0.000000 23 C 2.407967 1.399222 0.000000 24 C 2.787025 2.424259 1.398645 0.000000 25 C 2.412875 2.787954 2.408524 1.386191 0.000000 26 C 8.012106 9.051910 9.014161 7.922875 6.718112 27 C 8.691908 9.598116 9.362095 8.158923 7.080226 28 C 10.075146 10.982005 10.724208 9.501421 8.446398 29 C 10.824920 11.831437 11.701051 10.534116 9.397780 30 C 10.294795 11.401303 11.433040 10.360052 9.134922 31 C 8.936958 10.067394 10.158202 9.135084 7.878150 32 H 7.879475 8.311102 8.044435 7.305161 6.819363 33 H 9.036787 9.991517 10.049766 9.160510 8.115541 34 H 5.110438 5.994398 5.835003 4.726526 3.549377 35 H 6.792803 8.061678 8.388410 7.536635 6.163742 36 H 2.942398 4.260878 5.270754 5.277387 4.277859 37 H 1.084643 2.134091 3.386306 3.871396 3.400313 38 H 2.147901 1.083962 2.155577 3.405540 3.871879 39 H 3.871023 3.405670 2.155052 1.084010 2.148114 40 H 3.393779 3.871521 3.392016 2.143656 1.083584 41 H 8.256066 9.047391 8.679321 7.423571 6.446578 42 H 11.903270 12.898830 12.740867 11.554528 10.439804 43 H 11.017985 12.176651 12.292206 11.265959 10.008198 44 H 7.000023 8.154078 8.478742 7.726947 6.501676 45 H 5.336634 6.428273 6.730365 6.030723 4.854997 46 H 6.465563 7.451359 7.320895 6.158928 4.928123 47 H 6.815513 7.970637 8.111137 7.135539 5.820458 48 H 7.845724 8.947446 8.940087 7.825517 6.543472 26 27 28 29 30 26 C 0.000000 27 C 1.393534 0.000000 28 C 2.406044 1.385573 0.000000 29 C 2.823974 2.428311 1.385234 0.000000 30 C 2.442485 2.786117 2.381923 1.390367 0.000000 31 C 1.394703 2.379155 2.721589 2.393533 1.384107 32 H 5.589144 5.529158 6.322590 7.096344 7.144273 33 H 3.023780 3.480494 3.855469 3.863796 3.446714 34 H 3.197690 3.607173 4.992016 5.876006 5.636085 35 H 2.754841 4.036886 4.995710 5.051082 4.095092 36 H 7.295949 8.320766 9.608645 10.028213 9.201530 37 H 8.305052 9.125130 10.493285 11.128107 10.473786 38 H 10.022190 10.612935 11.997418 12.816449 12.340643 39 H 8.154247 8.206726 9.497222 10.623147 10.590179 40 H 5.915029 6.162895 7.507738 8.508417 8.336539 41 H 2.145079 1.081641 2.146800 3.402999 3.867650 42 H 3.906928 3.403539 2.146317 1.083168 2.163013 43 H 3.409378 3.869075 3.378797 2.163065 1.083474 44 H 2.742125 3.978635 4.912028 4.969330 4.043423 45 H 3.460860 4.470180 5.690278 6.117989 5.425801 46 H 3.332971 3.680944 4.777492 5.484454 5.256330 47 H 4.013205 4.746112 5.673388 5.998802 5.435568 48 H 2.670670 3.206748 3.962223 4.280461 3.887679 31 32 33 34 35 31 C 0.000000 32 H 6.439520 0.000000 33 H 2.994089 4.160190 0.000000 34 H 4.436717 4.953739 4.880381 0.000000 35 H 2.819282 7.126045 4.743169 3.509930 0.000000 36 H 7.837832 8.775132 8.548494 5.263374 5.209372 37 H 9.094603 8.331777 9.211552 5.638940 6.803534 38 H 10.992548 9.052316 10.825414 7.014010 8.929125 39 H 9.440669 7.361268 9.436610 5.011250 8.075674 40 H 7.137125 6.476809 7.538337 2.776456 5.624072 41 H 3.366609 5.175159 4.046588 3.163999 4.519953 42 H 3.386839 7.860423 4.625916 6.928860 6.059081 43 H 2.134950 7.939690 3.984780 6.557933 4.567201 44 H 2.809771 5.157878 2.720606 3.624637 2.575102 45 H 4.109183 4.588637 3.807013 2.528592 3.066276 46 H 4.263270 7.366564 6.151064 2.671137 3.060912 47 H 4.439887 8.572610 6.761842 3.919031 2.516838 48 H 3.085697 7.837903 5.633212 3.762631 2.474328 36 37 38 39 40 36 H 0.000000 37 H 2.338401 0.000000 38 H 4.728023 2.459862 0.000000 39 H 6.287888 4.955348 4.299516 0.000000 40 H 4.742928 4.295663 4.955455 2.474564 0.000000 41 H 8.228242 8.801046 10.084487 7.368831 5.484755 42 H 11.092327 12.211245 13.888183 11.603227 9.530891 43 H 9.706704 11.112809 13.083948 11.548859 9.251723 44 H 5.989772 6.998715 8.949823 8.253673 6.083352 45 H 4.824980 5.435755 7.239643 6.608705 4.564415 46 H 5.824015 6.904174 8.479643 6.379274 4.037962 47 H 5.396556 7.008969 8.906685 7.545207 5.146569 48 H 6.716154 8.127228 9.938944 8.087099 5.699638 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950679 2.521027 0.000000 44 H 4.460397 5.965758 4.523844 0.000000 45 H 4.539077 7.172841 6.080204 1.773409 0.000000 46 H 3.519536 6.445792 6.091385 4.761774 4.401885 47 H 4.914005 6.919953 6.017104 4.919102 4.847784 48 H 3.562714 5.183075 4.587452 4.429219 4.751741 46 47 48 46 H 0.000000 47 H 1.776677 0.000000 48 H 1.773582 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327595 0.0729525 0.0654697 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5994609374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5570098903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000163 0.000053 -0.000054 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2381 857. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2359 1321. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714748 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017169 0.000001148 -0.000004045 2 9 0.000003341 0.000002728 -0.000004358 3 9 0.000005841 0.000000114 -0.000003586 4 8 0.000000770 0.000007188 -0.000003307 5 7 0.000035617 0.000009262 0.000000728 6 7 -0.000007695 -0.000006103 0.000008229 7 7 0.000010735 0.000020791 -0.000000839 8 7 -0.000012642 0.000010112 -0.000012426 9 7 -0.000007522 0.000001295 -0.000004802 10 6 -0.000021244 -0.000014698 -0.000006363 11 6 -0.000010291 -0.000006448 -0.000007158 12 6 -0.000000035 -0.000014978 0.000014701 13 6 -0.000003394 -0.000004232 -0.000001668 14 6 -0.000007121 0.000005628 0.000013368 15 6 -0.000005952 0.000003925 -0.000002002 16 6 -0.000000378 -0.000008794 -0.000006474 17 6 -0.000008838 -0.000003766 0.000006004 18 6 -0.000006952 -0.000000048 0.000007754 19 6 0.000009084 -0.000006958 0.000003002 20 6 0.000004881 0.000001241 0.000002859 21 6 -0.000001771 0.000000337 0.000009938 22 6 -0.000000603 -0.000000580 0.000001849 23 6 -0.000004901 0.000002522 -0.000001618 24 6 0.000002247 -0.000003521 -0.000003619 25 6 0.000004350 -0.000004439 -0.000002708 26 6 0.000012536 0.000004889 0.000001814 27 6 -0.000003912 0.000004162 0.000003767 28 6 -0.000002669 -0.000001123 0.000007451 29 6 -0.000001418 -0.000004328 -0.000003241 30 6 -0.000002390 0.000004867 0.000000921 31 6 -0.000002078 0.000000187 0.000001523 32 1 0.000001567 -0.000001993 0.000000402 33 1 0.000001446 0.000001199 -0.000001365 34 1 0.000000959 -0.000003092 -0.000000439 35 1 0.000008148 -0.000003649 -0.000000651 36 1 0.000001425 -0.000002372 0.000003282 37 1 -0.000000237 -0.000001466 -0.000003251 38 1 -0.000000554 -0.000002945 -0.000000956 39 1 -0.000000271 -0.000000673 -0.000002122 40 1 0.000000456 -0.000000402 -0.000002342 41 1 -0.000005089 0.000004388 -0.000000752 42 1 -0.000000339 0.000002598 -0.000002003 43 1 -0.000001013 0.000004605 -0.000000383 44 1 0.000000058 -0.000001232 0.000002129 45 1 -0.000004533 0.000003738 -0.000008933 46 1 0.000001373 0.000000807 0.000000486 47 1 0.000001629 0.000001608 0.000000041 48 1 0.000000209 -0.000001501 0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035617 RMS 0.000006559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000016459 RMS 0.000004295 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 DE= 1.08D-08 DEPred=-1.06D-10 R=-1.02D+02 Trust test=-1.02D+02 RLast= 9.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 0 Eigenvalues --- 0.00001 0.00023 0.00158 0.00297 0.00363 Eigenvalues --- 0.00448 0.00588 0.00833 0.00910 0.01101 Eigenvalues --- 0.01291 0.01432 0.01574 0.01744 0.01877 Eigenvalues --- 0.01961 0.01996 0.02036 0.02102 0.02136 Eigenvalues --- 0.02149 0.02177 0.02182 0.02187 0.02241 Eigenvalues --- 0.02248 0.02299 0.02348 0.02414 0.02474 Eigenvalues --- 0.02600 0.02789 0.03172 0.03577 0.03958 Eigenvalues --- 0.04189 0.04667 0.04972 0.05142 0.05256 Eigenvalues --- 0.05390 0.05632 0.06220 0.06418 0.06888 Eigenvalues --- 0.07360 0.08025 0.08255 0.08381 0.10480 Eigenvalues --- 0.11541 0.12243 0.13140 0.14059 0.14178 Eigenvalues --- 0.14577 0.15029 0.15059 0.15373 0.15428 Eigenvalues --- 0.15711 0.15898 0.15915 0.16004 0.16481 Eigenvalues --- 0.16593 0.17810 0.18307 0.19063 0.19962 Eigenvalues --- 0.20324 0.20744 0.21407 0.21556 0.21814 Eigenvalues --- 0.22034 0.22771 0.22930 0.23211 0.24081 Eigenvalues --- 0.24313 0.24420 0.25003 0.25782 0.26702 Eigenvalues --- 0.26752 0.27718 0.29026 0.29932 0.29974 Eigenvalues --- 0.30919 0.31254 0.32734 0.33357 0.33674 Eigenvalues --- 0.33967 0.34382 0.34486 0.34603 0.35012 Eigenvalues --- 0.35334 0.35471 0.35491 0.35548 0.35688 Eigenvalues --- 0.35766 0.35868 0.36043 0.36233 0.36564 Eigenvalues --- 0.36749 0.37616 0.38727 0.39128 0.40233 Eigenvalues --- 0.42499 0.43402 0.43572 0.43974 0.44133 Eigenvalues --- 0.45465 0.45953 0.46718 0.47650 0.47906 Eigenvalues --- 0.48277 0.48887 0.49249 0.49671 0.49762 Eigenvalues --- 0.52076 0.53004 0.53560 0.54978 0.58116 Eigenvalues --- 0.61796 0.66054 1.25922 Eigenvalue 1 is 1.19D-05 Eigenvector: D16 D15 D66 D64 D68 1 0.27391 0.26842 0.24834 0.23685 0.22904 D14 D6 D7 D65 A85 1 0.21990 -0.17487 -0.17010 0.16964 0.16419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 130 129 128 127 126 RFO step: Lambda=-8.02068200D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00548 0.84662 0.00655 0.12976 0.01159 Iteration 1 RMS(Cart)= 0.00035704 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 3.27893 -0.00001 -0.00003 0.00000 -0.00003 3.27889 R2 3.24820 0.00000 0.00001 -0.00002 -0.00002 3.24819 R3 2.56253 0.00000 -0.00001 -0.00001 -0.00002 2.56251 R4 2.53649 0.00001 0.00002 0.00001 0.00003 2.53652 R5 2.64962 0.00000 0.00000 0.00001 0.00001 2.64964 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83773 R7 2.55480 -0.00002 -0.00003 0.00001 -0.00003 2.55477 R8 2.54331 0.00000 0.00000 -0.00001 -0.00001 2.54330 R9 2.73138 0.00001 0.00003 -0.00001 0.00002 2.73140 R10 2.49398 -0.00001 -0.00001 0.00000 -0.00001 2.49397 R11 2.56899 0.00001 0.00001 0.00000 0.00001 2.56900 R12 2.49324 0.00000 0.00002 0.00000 0.00002 2.49326 R13 2.46044 -0.00001 -0.00002 0.00001 0.00000 2.46043 R14 2.60677 0.00002 0.00003 0.00002 0.00005 2.60682 R15 2.19099 -0.00001 -0.00001 0.00000 -0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00001 2.04193 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93605 -0.00001 -0.00004 -0.00003 -0.00006 2.93599 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06087 -0.00001 -0.00003 0.00001 -0.00002 2.06085 R21 2.95601 0.00001 -0.00001 0.00001 0.00001 2.95602 R22 2.88411 0.00001 0.00002 0.00001 0.00003 2.88414 R23 2.90150 0.00000 0.00001 -0.00001 -0.00001 2.90149 R24 2.84636 0.00000 -0.00001 0.00000 -0.00001 2.84635 R25 2.06459 -0.00001 -0.00002 0.00000 -0.00002 2.06457 R26 2.06322 0.00000 0.00001 0.00000 0.00001 2.06323 R27 2.06469 0.00000 -0.00001 0.00000 0.00000 2.06469 R28 2.06417 0.00000 -0.00001 0.00000 0.00000 2.06416 R29 2.58122 0.00000 0.00001 -0.00001 0.00000 2.58122 R30 2.04028 0.00000 0.00001 0.00000 0.00001 2.04029 R31 2.78692 0.00001 0.00002 -0.00001 0.00001 2.78693 R32 2.71373 0.00000 0.00001 -0.00001 0.00000 2.71372 R33 2.64504 0.00001 0.00002 0.00000 0.00001 2.64506 R34 2.64417 0.00001 0.00001 0.00001 0.00002 2.64420 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 -0.00002 -0.00002 2.64413 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 -0.00001 0.00000 2.64305 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00001 0.00002 2.04769 R43 2.63340 -0.00001 -0.00002 0.00002 0.00000 2.63340 R44 2.63561 0.00001 0.00001 0.00000 0.00001 2.63562 R45 2.61835 0.00000 -0.00001 0.00000 -0.00001 2.61835 R46 2.04400 -0.00001 -0.00002 0.00000 -0.00001 2.04399 R47 2.61771 0.00000 0.00000 0.00001 0.00001 2.61772 R48 2.62741 0.00000 0.00001 -0.00001 0.00000 2.62742 R49 2.04689 0.00000 0.00001 0.00000 0.00001 2.04690 R50 2.61558 0.00000 0.00001 -0.00001 0.00000 2.61559 R51 2.04747 0.00000 0.00001 -0.00001 0.00000 2.04747 A1 1.56237 0.00001 0.00003 0.00001 0.00004 1.56241 A2 1.86624 0.00000 0.00000 -0.00001 0.00000 1.86623 A3 1.91278 0.00001 0.00004 0.00001 0.00005 1.91283 A4 2.10776 -0.00001 -0.00003 0.00001 -0.00002 2.10774 A5 2.26041 0.00000 -0.00001 -0.00001 -0.00002 2.26040 A6 1.78671 -0.00001 -0.00003 -0.00002 -0.00005 1.78666 A7 1.78518 -0.00001 -0.00003 -0.00001 -0.00003 1.78514 A8 1.95872 0.00001 0.00001 -0.00003 -0.00002 1.95870 A9 2.01087 0.00002 0.00004 0.00001 0.00005 2.01092 A10 2.12210 -0.00001 -0.00002 -0.00001 -0.00002 2.12208 A11 2.15019 -0.00001 -0.00002 -0.00001 -0.00003 2.15016 A12 1.92922 -0.00001 -0.00002 0.00000 -0.00002 1.92920 A13 2.14407 0.00000 0.00002 0.00000 0.00002 2.14410 A14 2.20989 0.00000 -0.00001 0.00000 -0.00001 2.20988 A15 1.95484 -0.00001 -0.00002 0.00001 -0.00001 1.95483 A16 1.90522 0.00000 -0.00001 0.00001 0.00000 1.90521 A17 1.85631 0.00001 0.00005 -0.00002 0.00003 1.85634 A18 1.92899 0.00000 -0.00002 0.00003 0.00001 1.92900 A19 1.91792 0.00000 0.00003 -0.00004 -0.00001 1.91791 A20 1.89848 0.00000 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1.98444 -0.00001 -0.00001 0.00001 -0.00001 1.98443 A40 2.14245 0.00000 -0.00001 0.00002 0.00000 2.14246 A41 2.15623 0.00001 0.00003 -0.00003 0.00000 2.15623 A42 1.92614 -0.00001 -0.00003 -0.00001 -0.00004 1.92610 A43 2.11162 0.00001 0.00004 0.00003 0.00006 2.11168 A44 2.24517 0.00000 -0.00001 -0.00002 -0.00003 2.24514 A45 1.99301 0.00000 0.00000 0.00002 0.00002 1.99303 A46 2.08164 0.00000 0.00001 -0.00002 -0.00002 2.08163 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11415 0.00000 -0.00002 -0.00001 -0.00003 2.11412 A49 2.09036 0.00000 0.00001 -0.00001 0.00000 2.09036 A50 2.07868 0.00000 0.00001 0.00002 0.00003 2.07871 A51 2.10674 0.00000 -0.00001 -0.00002 -0.00002 2.10672 A52 2.09899 0.00000 -0.00002 0.00000 -0.00002 2.09897 A53 2.07728 0.00000 0.00003 0.00002 0.00004 2.07732 A54 2.08902 0.00000 -0.00001 0.00000 -0.00001 2.08902 A55 2.10086 0.00000 0.00001 -0.00001 -0.00001 2.10085 A56 2.09326 0.00000 0.00000 0.00002 0.00001 2.09327 A57 2.09229 0.00000 -0.00002 -0.00002 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0.00003 0.01439 D29 -3.13847 0.00000 -0.00004 -0.00008 -0.00012 -3.13859 D30 0.92961 0.00000 0.00009 0.00006 0.00015 0.92976 D31 3.05408 0.00000 0.00010 0.00004 0.00014 3.05422 D32 -1.11319 0.00001 0.00012 0.00006 0.00018 -1.11301 D33 3.05815 0.00000 0.00005 0.00009 0.00014 3.05829 D34 -1.10056 0.00000 0.00006 0.00007 0.00013 -1.10043 D35 1.01535 0.00000 0.00008 0.00009 0.00017 1.01552 D36 -1.12962 0.00000 0.00001 0.00011 0.00012 -1.12949 D37 0.99486 0.00000 0.00003 0.00008 0.00011 0.99497 D38 3.11077 0.00000 0.00005 0.00010 0.00015 3.11092 D39 -1.03090 0.00000 0.00001 -0.00003 -0.00001 -1.03091 D40 1.10092 0.00000 0.00000 -0.00003 -0.00003 1.10089 D41 -3.11967 0.00000 0.00005 -0.00003 0.00002 -3.11965 D42 3.13565 0.00000 0.00002 -0.00002 0.00000 3.13565 D43 -1.01571 0.00000 0.00000 -0.00002 -0.00002 -1.01573 D44 1.04688 0.00000 0.00005 -0.00002 0.00003 1.04692 D45 1.03179 0.00000 0.00002 -0.00004 -0.00002 1.03177 D46 -3.11958 0.00000 0.00000 -0.00005 -0.00004 -3.11962 D47 -1.05698 0.00000 0.00006 -0.00005 0.00001 -1.05697 D48 -0.03452 0.00000 0.00003 0.00002 0.00005 -0.03447 D49 -3.14054 0.00000 -0.00006 -0.00001 -0.00007 -3.14060 D50 2.03895 0.00000 0.00000 0.00004 0.00004 2.03898 D51 -1.06707 0.00000 -0.00009 0.00001 -0.00008 -1.06715 D52 -2.13479 0.00000 0.00001 0.00003 0.00004 -2.13475 D53 1.04238 0.00000 -0.00008 0.00000 -0.00008 1.04230 D54 1.00282 0.00000 -0.00002 0.00006 0.00004 1.00285 D55 3.10067 0.00000 -0.00004 0.00006 0.00002 3.10069 D56 -1.08978 0.00000 -0.00001 0.00006 0.00004 -1.08973 D57 -1.13571 0.00000 -0.00006 0.00009 0.00003 -1.13568 D58 0.96214 0.00000 -0.00008 0.00009 0.00001 0.96216 D59 3.05488 0.00000 -0.00005 0.00009 0.00004 3.05492 D60 3.08051 0.00000 -0.00007 0.00007 0.00000 3.08051 D61 -1.10482 0.00000 -0.00009 0.00007 -0.00002 -1.10484 D62 0.98792 0.00000 -0.00006 0.00006 0.00001 0.98792 D63 2.36402 0.00000 0.00023 -0.00014 0.00009 2.36411 D64 -0.79090 0.00000 0.00020 -0.00019 0.00001 -0.79089 D65 -1.77153 0.00000 0.00022 -0.00016 0.00006 -1.77147 D66 1.35674 0.00000 0.00020 -0.00021 -0.00001 1.35672 D67 0.30416 0.00000 0.00021 -0.00014 0.00007 0.30422 D68 -2.85076 0.00000 0.00018 -0.00019 -0.00001 -2.85077 D69 -0.01441 0.00000 -0.00003 -0.00003 -0.00006 -0.01447 D70 3.13939 0.00000 0.00001 0.00008 0.00010 3.13949 D71 3.10244 0.00000 -0.00001 -0.00003 -0.00004 3.10240 D72 -0.02694 0.00000 0.00004 0.00009 0.00012 -0.02682 D73 2.83017 0.00000 0.00018 0.00000 0.00019 2.83036 D74 -0.31039 0.00000 0.00010 0.00000 0.00009 -0.31030 D75 -0.32419 0.00000 0.00014 -0.00011 0.00002 -0.32417 D76 2.81843 0.00000 0.00005 -0.00012 -0.00008 2.81836 D77 3.12999 0.00000 -0.00011 -0.00005 -0.00015 3.12984 D78 -0.03194 0.00000 -0.00005 -0.00002 -0.00007 -0.03202 D79 -0.01262 0.00000 -0.00002 -0.00004 -0.00006 -0.01268 D80 3.10863 0.00000 0.00003 -0.00001 0.00002 3.10865 D81 -3.13358 0.00000 0.00009 0.00001 0.00010 -3.13347 D82 0.00271 0.00000 0.00008 0.00004 0.00012 0.00283 D83 0.00902 0.00000 0.00001 0.00000 0.00001 0.00903 D84 -3.13788 0.00000 -0.00001 0.00003 0.00002 -3.13785 D85 0.00726 0.00000 0.00002 0.00004 0.00006 0.00732 D86 3.13872 0.00000 0.00006 0.00003 0.00009 3.13880 D87 -3.11424 0.00000 -0.00004 0.00002 -0.00002 -3.11426 D88 0.01721 0.00000 0.00001 0.00000 0.00001 0.01722 D89 3.13980 0.00000 0.00004 -0.00003 0.00001 3.13981 D90 0.00181 0.00000 0.00000 -0.00001 -0.00001 0.00180 D91 0.00830 0.00000 0.00000 -0.00002 -0.00002 0.00828 D92 -3.12969 0.00000 -0.00004 0.00000 -0.00004 -3.12973 D93 3.13984 0.00000 -0.00006 0.00000 -0.00006 3.13978 D94 0.00060 0.00000 -0.00005 0.00002 -0.00003 0.00056 D95 -0.00535 0.00000 -0.00001 -0.00003 -0.00004 -0.00539 D96 3.13859 0.00000 0.00000 -0.00001 -0.00001 3.13857 D97 -0.00014 0.00000 0.00001 0.00003 0.00004 -0.00009 D98 -3.13639 0.00000 0.00002 0.00000 0.00003 -3.13636 D99 3.13910 0.00000 0.00000 0.00001 0.00001 3.13912 D100 0.00285 0.00000 0.00001 -0.00002 0.00000 0.00285 D101 -3.10701 0.00000 -0.00015 -0.00001 -0.00016 -3.10716 D102 0.02527 0.00000 -0.00011 0.00000 -0.00012 0.02515 D103 0.00091 0.00000 -0.00007 0.00002 -0.00005 0.00087 D104 3.13319 0.00000 -0.00003 0.00002 -0.00001 3.13319 D105 -0.02568 0.00000 0.00014 0.00006 0.00020 -0.02548 D106 3.10515 0.00000 0.00014 0.00001 0.00014 3.10529 D107 -3.13272 0.00000 0.00005 0.00004 0.00009 -3.13263 D108 -0.00190 0.00000 0.00005 -0.00002 0.00003 -0.00186 D109 3.14047 0.00000 0.00001 -0.00002 -0.00001 3.14046 D110 0.00073 0.00000 0.00000 0.00000 0.00001 0.00073 D111 0.00827 0.00000 -0.00003 -0.00002 -0.00005 0.00823 D112 -3.13147 0.00000 -0.00003 0.00000 -0.00003 -3.13151 D113 -3.14118 0.00000 0.00007 -0.00001 0.00006 -3.14112 D114 -0.00087 0.00000 0.00000 0.00003 0.00003 -0.00085 D115 -0.00144 0.00000 0.00008 -0.00003 0.00005 -0.00139 D116 3.13887 0.00000 0.00001 0.00001 0.00001 3.13888 D117 0.00048 0.00000 -0.00009 0.00003 -0.00006 0.00042 D118 3.14139 0.00000 -0.00009 0.00002 -0.00006 3.14132 D119 -3.13981 0.00000 -0.00002 -0.00001 -0.00002 -3.13984 D120 0.00110 0.00000 -0.00001 -0.00001 -0.00003 0.00107 D121 3.13223 0.00000 0.00003 -0.00006 -0.00004 3.13220 D122 0.00121 0.00000 0.00003 -0.00001 0.00002 0.00123 D123 -0.00869 0.00000 0.00002 -0.00005 -0.00003 -0.00873 D124 -3.13971 0.00000 0.00002 0.00000 0.00002 -3.13969 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001690 0.000006 NO RMS Displacement 0.000357 0.000004 NO Predicted change in Energy=-1.073981D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989144 7.926309 6.668693 2 9 0 -2.028016 10.802588 2.837040 3 9 0 2.391258 9.503106 -0.018280 4 8 0 1.075335 8.397969 4.447086 5 7 0 1.119971 11.156315 5.091764 6 7 0 2.129550 10.893787 5.951727 7 7 0 2.733821 12.507659 4.485798 8 7 0 -0.506244 7.358012 6.483882 9 7 0 3.780620 4.283217 11.991621 10 6 0 3.068748 11.728628 5.548371 11 6 0 1.501794 12.113446 4.226062 12 6 0 -0.106829 10.393359 5.136794 13 6 0 -0.065834 9.168336 4.182073 14 6 0 -1.361341 8.310832 4.364421 15 6 0 -1.360356 7.093232 3.429052 16 6 0 -1.492461 7.854408 5.793824 17 6 0 -2.205887 7.240529 8.036433 18 6 0 -0.887108 7.011979 7.763781 19 6 0 2.993601 4.748203 11.278429 20 6 0 0.112563 6.436665 8.682832 21 6 0 -0.104745 6.412662 10.065355 22 6 0 0.834281 5.857455 10.919631 23 6 0 2.016677 5.322635 10.396466 24 6 0 2.249502 5.350860 9.017625 25 6 0 1.301506 5.904834 8.171493 26 6 0 0.050775 9.656760 2.740823 27 6 0 1.176570 9.341341 1.982515 28 6 0 1.295462 9.821804 0.688366 29 6 0 0.327219 10.619001 0.100256 30 6 0 -0.801508 10.940509 0.845730 31 6 0 -0.918309 10.458344 2.137872 32 1 0 4.028411 11.782241 6.042071 33 1 0 0.857923 12.485212 3.441890 34 1 0 0.938826 7.978559 5.313794 35 1 0 -2.220434 8.942566 4.126778 36 1 0 -2.753743 7.027788 8.942135 37 1 0 -1.005760 6.847160 10.484681 38 1 0 0.661563 5.844087 11.989658 39 1 0 3.167755 4.938256 8.615578 40 1 0 1.476172 5.924120 7.102244 41 1 0 1.956761 8.728624 2.413573 42 1 0 0.456430 10.978033 -0.913480 43 1 0 -1.590804 11.560428 0.437525 44 1 0 -0.943861 11.046168 4.885568 45 1 0 -0.221485 10.056609 6.167697 46 1 0 -0.473850 6.482416 3.610897 47 1 0 -2.250477 6.482313 3.597003 48 1 0 -1.354260 7.413643 2.384811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886543 0.000000 3 F 8.726432 5.419547 0.000000 4 O 4.655963 4.243257 4.784608 0.000000 5 N 5.459347 3.888280 5.519223 2.833033 0.000000 6 N 5.959949 5.195666 6.135427 3.099100 1.351927 7 N 7.648929 5.319845 5.425071 4.431887 2.190396 8 N 2.553803 5.242171 7.434720 2.780547 4.360009 9 N 9.350689 12.651039 13.168724 9.009426 10.095868 10 C 7.239531 5.846868 6.033203 4.034825 2.081770 11 C 6.608108 4.013389 5.061566 3.746397 1.345857 12 C 4.091551 3.024450 5.797222 2.419668 1.445396 13 C 4.033814 2.886183 4.877739 1.402128 2.487113 14 C 2.847327 2.997699 5.891653 2.439634 3.844829 15 C 3.720516 3.815176 5.636150 2.944711 5.042348 16 C 1.735116 4.209650 7.182063 2.950040 4.268522 17 C 1.718866 6.305044 9.546276 4.998949 5.921637 18 C 2.540428 6.320060 8.804196 4.095439 5.323867 19 C 8.194099 11.538165 12.271411 7.979209 9.102154 20 C 3.987026 7.603725 9.502887 4.766045 6.015458 21 C 4.706188 8.672886 10.837923 6.074453 6.981317 22 C 6.080231 9.898250 11.634124 6.957454 7.881851 23 C 6.762666 10.175182 11.228694 6.763055 7.935727 24 C 6.292363 9.285371 9.945291 5.617238 7.098700 25 C 4.975384 7.970576 9.011520 4.487547 6.090627 26 C 5.259632 2.375616 3.621341 2.354912 2.986431 27 C 6.427733 3.624200 2.346234 2.640892 3.600661 28 C 7.597042 4.077284 1.342269 4.025386 4.604523 29 C 7.835382 3.615360 2.349367 4.938380 5.082550 30 C 6.912167 2.342789 3.606438 4.791327 4.665561 31 C 5.588193 1.356020 4.063828 3.681336 3.656122 32 H 8.031622 6.921868 6.678516 4.766333 3.123122 33 H 6.782019 3.394954 4.818386 4.214646 2.134647 34 H 4.155410 4.786606 5.732784 0.972482 3.190649 35 H 2.843417 2.271592 6.226027 3.355782 4.121915 36 H 2.455869 7.214428 10.624842 6.061741 6.846587 37 H 4.433976 8.670457 11.353676 6.571797 7.222956 38 H 6.780560 10.751325 12.671655 7.973952 8.718420 39 H 7.115212 9.735396 9.797158 5.807251 7.434712 40 H 4.912817 7.366868 8.021745 3.651091 5.616474 41 H 6.573564 4.512106 2.588922 2.240853 3.710339 42 H 8.869856 4.502183 2.592364 5.981258 6.044421 43 H 7.347764 2.554046 4.505235 5.760732 5.401254 44 H 4.134760 2.330492 6.127951 3.358926 2.077029 45 H 3.528330 3.861776 6.737886 2.719068 2.041198 46 H 4.214456 4.655982 5.523073 2.601639 5.155440 47 H 3.473619 4.392244 6.613710 3.931081 5.953194 48 H 4.613818 3.484739 4.916259 3.335387 5.239943 6 7 8 9 10 6 N 0.000000 7 N 2.262449 0.000000 8 N 4.442105 6.403844 0.000000 9 N 9.105272 11.183676 7.626713 0.000000 10 C 1.319753 1.359459 5.723463 9.872000 0.000000 11 C 2.204443 1.319377 5.634193 11.260970 2.086128 12 C 2.432269 3.600465 3.344773 9.971697 3.469385 13 C 3.305838 4.368224 2.961344 9.982416 4.271705 14 C 4.623583 5.865018 2.476121 10.041694 5.719157 15 C 5.743479 6.869862 3.183019 10.375134 6.752434 16 C 4.730932 6.420679 1.302004 8.886589 5.989528 17 C 6.040555 8.046762 2.304995 7.760636 7.359026 18 C 5.239484 7.352469 1.379470 6.863560 6.542447 19 C 8.178541 10.315836 6.484419 1.159420 9.031364 20 C 5.602955 7.832180 2.463164 5.388884 6.824130 21 C 6.480315 8.737156 3.725834 4.831263 7.663791 22 C 7.191831 9.446040 4.870785 3.508319 8.265225 23 C 7.127844 9.331391 5.080964 2.595459 8.102321 24 C 6.335468 8.484798 4.247663 3.511244 7.306354 25 C 5.522922 7.696308 2.868399 4.834152 6.627253 26 C 4.020130 4.286175 4.427754 11.329782 4.613364 27 C 4.367254 4.326317 5.198823 11.512945 4.689862 28 C 5.435791 4.868591 6.550147 12.830258 5.513635 29 C 6.128917 5.347124 7.216606 13.909447 6.199130 30 C 5.887656 5.310800 6.686571 13.767582 6.141241 31 C 4.901485 4.801094 5.354406 12.542269 5.398310 32 H 2.098377 2.150391 6.350755 9.575694 1.080540 33 H 3.232484 2.146913 6.115787 12.202982 3.146018 34 H 3.212995 4.941692 1.960207 8.143999 4.319098 35 H 5.104905 6.114198 3.317408 10.935169 6.144795 36 H 6.909055 8.944344 3.347134 7.715564 8.216869 37 H 6.837618 9.056064 4.064096 5.635078 8.049689 38 H 8.006938 10.247212 5.828319 3.487812 9.050554 39 H 6.606233 8.633611 4.888519 3.493185 7.451625 40 H 5.142779 7.195169 2.523566 5.648810 6.216360 41 H 4.151666 4.379388 4.950999 10.715741 4.479230 42 H 7.066647 6.056275 8.291699 14.913499 7.010216 43 H 6.685198 5.999011 7.442783 14.673348 6.918126 44 H 3.256650 3.977576 4.043342 10.888261 4.123844 45 H 2.504970 4.191690 2.731938 9.125075 3.742305 46 H 5.631817 6.881726 3.003624 9.652643 6.620162 47 H 6.647590 7.870068 3.484719 10.567864 7.721775 48 H 6.080397 6.861162 4.186241 11.333903 6.941917 11 12 13 14 15 11 C 0.000000 12 C 2.525036 0.000000 13 C 3.336625 1.553658 0.000000 14 C 4.761992 2.550937 1.564258 0.000000 15 C 5.833496 3.921550 2.559079 1.535404 0.000000 16 C 5.437173 2.966131 2.521788 1.506223 2.487768 17 C 7.211876 4.770145 4.811690 3.916947 4.686638 18 C 6.651863 4.352428 4.260634 3.669818 4.361244 19 C 10.305735 8.899445 8.902582 8.914109 9.277329 20 C 7.349735 5.317701 5.267891 4.932906 5.495705 21 C 8.317287 6.335350 6.496789 6.138626 6.788244 22 C 9.186233 7.409542 7.560875 7.335570 7.902680 23 C 9.189891 7.608262 7.599009 7.531659 7.942558 24 C 8.321702 6.785274 6.581524 6.591807 6.877433 25 C 7.358900 5.598183 5.332497 5.231957 5.566736 26 C 3.216629 2.511593 1.526223 2.538043 3.006097 27 C 3.581039 3.564174 2.532105 3.629933 3.685438 28 C 4.220129 4.699107 3.806065 4.780692 4.691463 29 C 4.542606 5.060240 4.349730 5.134392 5.134183 30 C 4.255305 4.381231 3.848766 4.428296 4.667698 31 C 3.599556 3.107452 2.563122 3.124997 3.631326 32 H 3.129118 4.455192 5.201435 6.626811 7.606148 33 H 1.080604 2.859947 3.521769 4.816809 5.830469 34 H 4.312469 2.637419 1.925020 2.510474 3.101982 35 H 4.890738 2.755405 2.167102 1.092521 2.155595 36 H 8.137252 5.728337 5.870689 4.953832 5.686818 37 H 8.555227 6.479467 6.781901 6.302885 7.068819 38 H 10.014204 8.261237 8.516931 8.265665 8.884397 39 H 8.574768 7.251413 6.928610 7.068190 7.214414 40 H 6.825016 5.132541 4.629268 4.609072 4.785923 41 H 3.866411 3.800748 2.722468 3.871713 3.835228 42 H 5.366269 6.104501 5.432534 6.186638 6.103275 43 H 4.921687 5.064323 4.697796 5.102259 5.381281 44 H 2.748684 1.090824 2.189085 2.815662 4.233274 45 H 3.312132 1.090554 2.180816 2.756595 4.192709 46 H 5.999175 4.214088 2.776128 2.167612 1.091814 47 H 6.795948 4.718311 3.511366 2.173240 1.092586 48 H 5.799603 4.243607 2.822967 2.173442 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.432102 0.000000 18 C 2.226403 1.365925 0.000000 19 C 7.736546 6.614900 5.704150 0.000000 20 C 3.596173 2.537565 1.474782 4.229469 0.000000 21 C 4.717029 3.035899 2.503700 3.720446 1.399704 22 C 5.972892 4.412295 3.775645 2.453944 2.420668 23 C 6.317296 5.203664 4.268124 1.436040 2.793431 24 C 5.537412 4.938023 3.764274 2.455221 2.420241 25 C 4.154563 3.755546 2.486369 3.722101 1.399249 26 C 3.866635 6.242930 5.753660 10.278369 6.758720 27 C 4.884749 7.245988 6.565648 10.526753 7.379939 28 C 6.140754 8.539116 7.919610 11.864844 8.761843 29 C 6.585661 8.989639 8.556566 12.904550 9.549797 30 C 5.872399 8.207822 7.956136 12.711755 9.085169 31 C 4.525055 6.841433 6.597671 11.465537 7.750684 32 H 6.780083 7.966875 7.062720 8.829947 7.133209 33 H 5.700898 7.616000 7.188891 11.217564 8.037907 34 H 2.481329 4.224532 3.204801 7.087607 3.796125 35 H 2.119687 4.264099 4.328130 9.794128 5.699125 36 H 3.490844 1.079677 2.207509 6.609595 2.938090 37 H 4.822402 2.754807 2.728468 4.585907 2.160049 38 H 6.860726 5.079401 4.649773 2.673052 3.404064 39 H 6.179308 5.874683 4.633336 2.675298 3.403521 40 H 3.775017 4.020348 2.684429 4.596291 2.149509 41 H 4.907900 7.152526 6.297555 9.772638 6.925154 42 H 7.651349 10.057724 9.634809 13.924463 10.622216 43 H 6.514154 8.762606 8.652029 13.599573 9.855937 44 H 3.363514 5.099368 4.956008 9.799828 6.064879 45 H 2.569990 3.919226 3.501473 8.039622 4.420575 46 H 2.772201 4.812489 4.206859 8.591958 5.105927 47 H 2.698751 4.503933 4.416034 9.461067 5.608181 48 H 3.440166 5.718047 5.414137 10.252068 6.539963 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407951 1.399213 0.000000 24 C 2.787049 2.424276 1.398644 0.000000 25 C 2.412913 2.787976 2.408512 1.386190 0.000000 26 C 8.012311 9.052155 9.014337 7.922968 6.718143 27 C 8.692021 9.598264 9.362176 8.158915 7.080158 28 C 10.075254 10.982146 10.724265 9.501373 8.446293 29 C 10.825114 11.831666 11.701183 10.534133 9.397737 30 C 10.295065 11.401611 11.433251 10.360150 9.134960 31 C 8.937249 10.067723 10.158446 9.135230 7.878236 32 H 7.880493 8.312410 8.045765 7.306237 6.820144 33 H 9.037305 9.992213 10.050439 9.161020 8.115865 34 H 5.110617 5.994616 5.835173 4.726631 3.549410 35 H 6.792882 8.061764 8.388443 7.536647 6.163731 36 H 2.942311 4.260761 5.270629 5.277333 4.277845 37 H 1.084642 2.134115 3.386308 3.871420 3.400337 38 H 2.147894 1.083959 2.155576 3.405555 3.871899 39 H 3.871045 3.405685 2.155061 1.084008 2.148109 40 H 3.393818 3.871551 3.392024 2.143677 1.083592 41 H 8.256105 9.047464 8.679339 7.423509 6.446456 42 H 11.903460 12.899055 12.740988 11.554524 10.439743 43 H 11.018302 12.177007 12.292456 11.266091 10.008270 44 H 7.000264 8.154413 8.479010 7.727095 6.501714 45 H 5.337014 6.428718 6.730703 6.030915 4.855093 46 H 6.465379 7.451132 7.320639 6.158714 4.927932 47 H 6.815321 7.970386 8.110866 7.135344 5.820311 48 H 7.845636 8.947323 8.939918 7.825368 6.543338 26 27 28 29 30 26 C 0.000000 27 C 1.393533 0.000000 28 C 2.406047 1.385569 0.000000 29 C 2.823991 2.428314 1.385240 0.000000 30 C 2.442494 2.786110 2.381921 1.390368 0.000000 31 C 1.394709 2.379149 2.721586 2.393539 1.384108 32 H 5.589052 5.529103 6.322538 7.096275 7.144130 33 H 3.023760 3.480694 3.855785 3.864054 3.446718 34 H 3.197682 3.607092 4.991926 5.875966 5.636089 35 H 2.754875 4.036895 4.995724 5.051124 4.095169 36 H 7.296101 8.320829 9.608709 10.028358 9.201760 37 H 8.305267 9.125258 10.493422 11.128338 10.474092 38 H 10.022499 10.613149 11.997636 12.816765 12.341038 39 H 8.154299 8.206674 9.497116 10.623099 10.590214 40 H 5.914926 6.162693 7.507491 8.508222 8.336423 41 H 2.145067 1.081634 2.146788 3.402994 3.867637 42 H 3.906949 3.403550 2.146335 1.083171 2.163016 43 H 3.409387 3.869070 3.378796 2.163064 1.083475 44 H 2.742206 3.978741 4.912244 4.969641 4.043726 45 H 3.460849 4.470114 5.690284 6.118105 5.425960 46 H 3.332974 3.680892 4.777359 5.484309 5.256244 47 H 4.013218 4.746079 5.673275 5.998662 5.435488 48 H 2.670663 3.206706 3.962094 4.280290 3.887556 31 32 33 34 35 31 C 0.000000 32 H 6.439373 0.000000 33 H 2.993937 4.160181 0.000000 34 H 4.436752 4.954182 4.880623 0.000000 35 H 2.819372 7.126020 4.742962 3.509877 0.000000 36 H 7.838082 8.775695 8.548702 5.263449 5.209458 37 H 9.094917 8.332748 9.212049 5.639109 6.803608 38 H 10.992955 9.053791 10.826238 7.014272 8.929242 39 H 9.440761 7.362323 9.437103 5.011322 8.075667 40 H 7.137067 6.477305 7.538458 2.776331 5.623994 41 H 3.366597 5.175163 4.046831 3.163870 4.519934 42 H 3.386847 7.860375 4.626233 6.928816 6.059120 43 H 2.134952 7.939504 3.984683 6.557958 4.567300 44 H 2.809987 5.157790 2.720566 3.624654 2.574984 45 H 4.109312 4.588595 3.807001 2.528589 3.066307 46 H 4.263256 7.366757 6.151076 2.670946 3.060886 47 H 4.439882 8.572749 6.761731 3.918900 2.516825 48 H 3.085650 7.837943 5.633115 3.762488 2.474331 36 37 38 39 40 36 H 0.000000 37 H 2.338273 0.000000 38 H 4.727882 2.459894 0.000000 39 H 6.287840 4.955370 4.299528 0.000000 40 H 4.742938 4.295680 4.955482 2.474583 0.000000 41 H 8.228233 8.801092 10.084617 7.368736 5.484510 42 H 11.092466 12.211478 13.888501 11.603153 9.530674 43 H 9.706990 11.113169 13.084399 11.548923 9.251638 44 H 5.989891 6.998969 8.950259 8.253785 6.083222 45 H 4.825308 5.436175 7.240189 6.608828 4.564305 46 H 5.823868 6.903975 8.479402 6.379071 4.037794 47 H 5.396411 7.008747 8.906400 7.545028 5.146475 48 H 6.716095 8.127130 9.938819 8.086941 5.699491 41 42 43 44 45 41 H 0.000000 42 H 4.287204 0.000000 43 H 4.950667 2.521024 0.000000 44 H 4.460425 5.966106 4.524167 0.000000 45 H 4.538916 7.172982 6.080410 1.773389 0.000000 46 H 3.519504 6.445618 6.091313 4.761673 4.401791 47 H 4.913987 6.919776 6.017037 4.918986 4.847769 48 H 3.562704 5.182876 4.587342 4.429160 4.751702 46 47 48 46 H 0.000000 47 H 1.776681 0.000000 48 H 1.773582 1.772002 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327600 0.0729466 0.0654678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5738103820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5313596211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000427 0.000040 -0.000026 Rot= 1.000000 -0.000001 -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 5.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3646 3435. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3153 1484. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714748 A.U. after 6 cycles NFock= 6 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 -0.000003364 0.000003744 -0.000006764 2 9 -0.000003936 -0.000002330 0.000004372 3 9 -0.000004356 0.000001920 0.000001538 4 8 -0.000003762 0.000005018 0.000000054 5 7 -0.000006037 0.000007882 0.000008253 6 7 0.000001520 -0.000002998 -0.000011732 7 7 0.000001453 0.000001324 0.000005075 8 7 -0.000017372 0.000005045 0.000008544 9 7 -0.000000741 -0.000006317 -0.000002833 10 6 0.000006001 0.000004388 0.000005506 11 6 0.000003610 -0.000005643 -0.000006088 12 6 0.000002107 -0.000002662 0.000006924 13 6 -0.000001055 -0.000004357 -0.000006269 14 6 0.000003545 0.000007264 -0.000000856 15 6 -0.000003372 -0.000000753 -0.000000425 16 6 0.000000817 -0.000006905 -0.000001832 17 6 0.000004637 0.000000720 0.000003721 18 6 0.000008686 -0.000008348 -0.000008670 19 6 0.000005590 0.000002953 0.000004626 20 6 0.000002525 0.000000757 0.000000896 21 6 0.000001444 -0.000004384 -0.000004006 22 6 -0.000009574 0.000004704 0.000001133 23 6 0.000005677 -0.000006611 -0.000000252 24 6 -0.000003763 -0.000001434 -0.000006534 25 6 -0.000003657 0.000003745 0.000000628 26 6 0.000003187 -0.000003160 0.000000347 27 6 -0.000005251 0.000002817 0.000000522 28 6 0.000003514 0.000002970 -0.000002463 29 6 0.000002081 -0.000004653 -0.000000799 30 6 0.000000405 0.000002737 -0.000001321 31 6 0.000006072 0.000002199 0.000004464 32 1 0.000000454 -0.000001677 -0.000000536 33 1 0.000001187 -0.000000400 0.000001463 34 1 0.000002207 -0.000000580 0.000001458 35 1 0.000000611 0.000001932 -0.000000240 36 1 -0.000000148 0.000000847 -0.000002235 37 1 0.000001401 -0.000001618 0.000000042 38 1 0.000001735 -0.000002116 0.000001052 39 1 0.000001344 -0.000001998 -0.000000735 40 1 -0.000000498 -0.000001936 0.000004044 41 1 -0.000001989 0.000001761 -0.000000105 42 1 0.000000467 0.000001638 0.000000800 43 1 -0.000001138 0.000003297 0.000000110 44 1 0.000000534 -0.000001274 -0.000000020 45 1 -0.000002106 0.000002686 -0.000000347 46 1 -0.000001035 0.000000201 -0.000001332 47 1 0.000000790 -0.000000045 -0.000000626 48 1 -0.000000444 -0.000000350 0.000001447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017372 RMS 0.000004009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010233 RMS 0.000002624 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 DE= -5.10D-09 DEPred=-1.07D-08 R= 4.75D-01 Trust test= 4.75D-01 RLast= 1.03D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 ITU= -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 -1 Eigenvalues --- 0.00004 0.00029 0.00152 0.00248 0.00392 Eigenvalues --- 0.00585 0.00597 0.00718 0.00925 0.01179 Eigenvalues --- 0.01328 0.01405 0.01679 0.01747 0.01863 Eigenvalues --- 0.01982 0.02051 0.02070 0.02109 0.02139 Eigenvalues --- 0.02158 0.02171 0.02177 0.02239 0.02251 Eigenvalues --- 0.02321 0.02333 0.02416 0.02444 0.02464 Eigenvalues --- 0.02628 0.02955 0.03389 0.03558 0.03856 Eigenvalues --- 0.04137 0.04401 0.04667 0.05138 0.05274 Eigenvalues --- 0.05468 0.05604 0.06292 0.06804 0.07267 Eigenvalues --- 0.07368 0.07735 0.08271 0.08652 0.10102 Eigenvalues --- 0.11342 0.12526 0.13016 0.14065 0.14092 Eigenvalues --- 0.14520 0.15068 0.15323 0.15386 0.15394 Eigenvalues --- 0.15775 0.15853 0.15971 0.16001 0.16471 Eigenvalues --- 0.17080 0.17889 0.18461 0.19287 0.20150 Eigenvalues --- 0.20326 0.20727 0.21309 0.21635 0.21972 Eigenvalues --- 0.22126 0.22655 0.23002 0.23206 0.23979 Eigenvalues --- 0.24283 0.24456 0.24964 0.26410 0.26720 Eigenvalues --- 0.26947 0.28325 0.28736 0.29446 0.30387 Eigenvalues --- 0.31045 0.32450 0.32900 0.33321 0.33539 Eigenvalues --- 0.33997 0.34464 0.34578 0.34643 0.34974 Eigenvalues --- 0.35339 0.35438 0.35497 0.35546 0.35699 Eigenvalues --- 0.35726 0.35953 0.36055 0.36327 0.36606 Eigenvalues --- 0.36736 0.37681 0.38928 0.39088 0.40562 Eigenvalues --- 0.42240 0.43193 0.43417 0.43602 0.44069 Eigenvalues --- 0.45298 0.45978 0.46452 0.47539 0.47849 Eigenvalues --- 0.48146 0.48612 0.49437 0.49706 0.50148 Eigenvalues --- 0.51754 0.52762 0.53281 0.54896 0.58138 Eigenvalues --- 0.60939 0.65923 1.25893 Eigenvalue 1 is 3.63D-05 Eigenvector: D17 D18 D19 D14 D15 1 -0.32093 -0.27689 -0.25899 -0.23317 -0.18913 D5 D7 D16 D63 D65 1 -0.18544 -0.17335 -0.17123 -0.16531 -0.16219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 131 130 129 128 127 RFO step: Lambda=-3.53135550D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.01641 -0.00594 0.64803 0.00865 0.36566 Iteration 1 RMS(Cart)= 0.00038734 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 3.27889 0.00000 0.00000 -0.00001 -0.00001 3.27888 R2 3.24819 0.00001 0.00002 0.00000 0.00002 3.24821 R3 2.56251 0.00000 0.00001 0.00001 0.00002 2.56252 R4 2.53652 0.00000 -0.00001 -0.00001 -0.00002 2.53650 R5 2.64964 0.00000 -0.00001 -0.00001 -0.00002 2.64962 R6 1.83773 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 -0.00001 -0.00001 -0.00002 2.55476 R8 2.54330 0.00000 0.00001 0.00001 0.00002 2.54332 R9 2.73140 0.00001 0.00001 0.00000 0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00001 0.00001 2.49398 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00001 -0.00001 0.00000 2.49326 R13 2.46043 0.00000 -0.00002 0.00002 0.00000 2.46043 R14 2.60682 -0.00001 -0.00002 0.00000 -0.00002 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93599 0.00000 0.00002 0.00001 0.00003 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06085 0.00000 -0.00001 0.00000 -0.00001 2.06084 R21 2.95602 0.00000 -0.00002 0.00000 -0.00001 2.95601 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90149 0.00000 0.00001 0.00000 0.00002 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00001 2.84636 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 -0.00001 0.00000 0.00000 2.06416 R29 2.58122 0.00000 0.00001 -0.00001 0.00000 2.58122 R30 2.04029 0.00000 0.00000 0.00000 -0.00001 2.04029 R31 2.78693 0.00001 0.00001 0.00000 0.00001 2.78694 R32 2.71372 0.00001 0.00001 0.00001 0.00002 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64420 0.00000 -0.00001 0.00000 -0.00001 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 -0.00001 2.04967 R37 2.64413 0.00001 0.00002 0.00001 0.00003 2.64416 R38 2.04839 0.00000 0.00000 0.00000 0.00001 2.04839 R39 2.64305 0.00000 0.00001 0.00001 0.00001 2.64307 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00001 2.04848 R42 2.04769 0.00000 -0.00001 0.00000 -0.00001 2.04768 R43 2.63340 -0.00001 -0.00002 0.00000 -0.00001 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 -0.00001 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00001 0.00000 0.00001 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00001 0.00000 0.00001 2.61559 R51 2.04747 0.00000 0.00001 0.00000 0.00001 2.04748 A1 1.56241 0.00000 -0.00001 0.00000 -0.00001 1.56241 A2 1.86623 0.00000 0.00001 -0.00002 -0.00001 1.86622 A3 1.91283 0.00000 -0.00001 -0.00001 -0.00002 1.91281 A4 2.10774 0.00000 -0.00001 0.00002 0.00001 2.10775 A5 2.26040 0.00000 0.00001 -0.00001 0.00000 2.26040 A6 1.78666 0.00001 0.00002 0.00001 0.00003 1.78668 A7 1.78514 0.00000 0.00000 0.00001 0.00001 1.78515 A8 1.95870 0.00001 0.00003 0.00000 0.00003 1.95873 A9 2.01092 0.00000 -0.00001 -0.00001 -0.00002 2.01090 A10 2.12208 0.00000 0.00001 0.00000 0.00000 2.12208 A11 2.15016 0.00000 0.00001 0.00001 0.00002 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14410 0.00000 0.00000 -0.00001 -0.00001 2.14408 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95483 0.00000 -0.00001 0.00001 0.00000 1.95483 A16 1.90521 0.00000 -0.00001 -0.00001 -0.00002 1.90520 A17 1.85634 0.00000 0.00002 0.00002 0.00004 1.85638 A18 1.92900 0.00000 -0.00003 0.00002 -0.00001 1.92899 A19 1.91791 0.00000 0.00004 -0.00004 0.00000 1.91791 A20 1.89846 0.00000 -0.00002 0.00000 -0.00001 1.89845 A21 1.91616 0.00000 -0.00001 -0.00001 -0.00002 1.91614 A22 1.92925 0.00000 0.00001 0.00000 0.00002 1.92927 A23 1.86725 0.00000 0.00001 -0.00001 0.00000 1.86725 A24 1.91638 0.00000 0.00002 0.00002 0.00004 1.91642 A25 1.90707 0.00000 -0.00003 0.00001 -0.00002 1.90705 A26 1.92707 0.00000 -0.00001 -0.00001 -0.00001 1.92706 A27 1.94247 0.00000 0.00001 -0.00001 0.00000 1.94247 A28 1.92712 0.00001 0.00003 0.00001 0.00003 1.92716 A29 1.88484 0.00000 -0.00001 0.00000 -0.00001 1.88483 A30 1.91546 0.00000 -0.00002 0.00001 -0.00001 1.91545 A31 1.90344 0.00000 0.00000 -0.00001 -0.00001 1.90343 A32 1.88935 0.00000 -0.00001 0.00000 -0.00001 1.88933 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92756 0.00000 0.00001 -0.00001 0.00000 1.92757 A35 1.92813 0.00000 0.00001 0.00000 0.00001 1.92814 A36 1.89977 0.00000 -0.00001 0.00000 -0.00001 1.89976 A37 1.89526 0.00000 -0.00001 0.00001 0.00000 1.89526 A38 1.89180 0.00000 0.00000 0.00001 0.00000 1.89180 A39 1.98443 0.00000 -0.00001 0.00000 -0.00001 1.98442 A40 2.14246 0.00000 -0.00002 0.00000 -0.00002 2.14244 A41 2.15623 0.00000 0.00003 0.00000 0.00003 2.15626 A42 1.92610 0.00000 0.00001 0.00000 0.00001 1.92611 A43 2.11168 0.00000 -0.00002 -0.00002 -0.00004 2.11164 A44 2.24514 0.00000 0.00002 0.00001 0.00003 2.24517 A45 1.99303 -0.00001 -0.00002 0.00000 -0.00002 1.99300 A46 2.08163 0.00001 0.00003 0.00001 0.00003 2.08166 A47 2.20847 0.00000 0.00000 -0.00001 -0.00001 2.20846 A48 2.11412 0.00000 0.00001 -0.00001 0.00000 2.11412 A49 2.09036 0.00000 0.00001 0.00001 0.00002 2.09038 A50 2.07871 0.00000 -0.00002 0.00000 -0.00002 2.07869 A51 2.10672 0.00000 0.00002 0.00000 0.00002 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07732 0.00000 -0.00002 0.00000 -0.00002 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08901 A55 2.10085 0.00000 0.00001 0.00000 0.00002 2.10087 A56 2.09327 0.00000 -0.00001 0.00000 -0.00002 2.09326 A57 2.09224 0.00000 0.00002 0.00000 0.00002 2.09226 A58 2.09474 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09620 -0.00001 -0.00002 0.00000 -0.00002 2.09618 A60 2.08976 0.00000 0.00001 0.00000 0.00000 2.08976 A61 2.09320 0.00000 -0.00001 0.00000 -0.00001 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10590 0.00000 0.00001 0.00000 0.00002 2.10592 A64 2.08380 0.00000 0.00001 0.00001 0.00001 2.08382 A65 2.09347 0.00000 -0.00002 -0.00001 -0.00003 2.09344 A66 2.09804 0.00001 0.00002 0.00000 0.00002 2.09806 A67 2.14014 -0.00001 -0.00002 0.00000 -0.00002 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00001 0.00000 0.00001 2.09336 A70 2.08757 0.00000 -0.00001 0.00000 -0.00001 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00001 2.10223 A72 2.07081 0.00000 0.00001 0.00000 0.00001 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13664 0.00000 0.00000 -0.00001 -0.00001 2.13663 A75 2.06335 0.00000 0.00000 0.00001 0.00001 2.06336 A76 2.09985 0.00000 0.00000 0.00000 -0.00001 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 -0.00001 0.00000 -0.00001 2.08115 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08239 0.00000 0.00001 0.00001 0.00001 2.08240 A81 2.08474 0.00000 -0.00001 0.00000 -0.00001 2.08474 A82 2.05101 0.00000 0.00001 0.00000 0.00001 2.05101 A83 2.14738 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14019 0.00000 0.00005 -0.00001 0.00004 3.14023 A85 3.14346 0.00001 0.00012 0.00003 0.00015 3.14361 D1 -0.00050 0.00000 0.00000 0.00002 0.00002 -0.00048 D2 3.12889 0.00000 0.00005 -0.00001 0.00004 3.12894 D3 0.00837 0.00000 -0.00002 -0.00002 -0.00004 0.00833 D4 -3.11070 0.00000 -0.00002 0.00002 0.00000 -3.11071 D5 1.21936 0.00000 -0.00016 0.00010 -0.00007 1.21930 D6 -0.89738 0.00000 -0.00019 0.00008 -0.00011 -0.89749 D7 -2.99627 0.00000 -0.00020 0.00009 -0.00010 -2.99637 D8 0.00633 0.00000 0.00008 -0.00002 0.00006 0.00639 D9 3.08288 0.00000 -0.00006 0.00002 -0.00004 3.08284 D10 -0.00799 0.00000 -0.00009 0.00004 -0.00005 -0.00804 D11 3.13792 0.00000 -0.00004 0.00000 -0.00004 3.13788 D12 -3.07714 0.00000 0.00007 0.00000 0.00007 -3.07707 D13 0.06877 0.00000 0.00012 -0.00004 0.00008 0.06885 D14 -1.60397 0.00000 0.00015 0.00012 0.00027 -1.60370 D15 2.53713 0.00000 0.00019 0.00010 0.00029 2.53742 D16 0.49161 0.00000 0.00020 0.00009 0.00030 0.49191 D17 1.45818 0.00000 -0.00002 0.00016 0.00014 1.45832 D18 -0.68390 0.00000 0.00002 0.00014 0.00016 -0.68374 D19 -2.72942 0.00000 0.00003 0.00013 0.00017 -2.72926 D20 -0.00287 0.00000 -0.00005 -0.00001 -0.00006 -0.00293 D21 3.13186 0.00000 0.00000 -0.00001 0.00000 3.13185 D22 -0.00170 0.00000 0.00000 0.00003 0.00003 -0.00167 D23 -3.13630 0.00000 -0.00005 0.00003 -0.00002 -3.13632 D24 0.00573 0.00000 0.00005 -0.00004 0.00001 0.00574 D25 -3.14038 0.00000 0.00000 -0.00001 0.00000 -3.14038 D26 -0.00753 0.00000 0.00002 -0.00001 0.00000 -0.00753 D27 -3.13682 0.00000 -0.00004 0.00002 -0.00002 -3.13684 D28 0.01439 0.00000 -0.00003 -0.00001 -0.00004 0.01436 D29 -3.13859 0.00000 0.00008 0.00002 0.00009 -3.13850 D30 0.92976 0.00000 -0.00006 0.00006 0.00000 0.92976 D31 3.05422 0.00000 -0.00004 0.00007 0.00003 3.05425 D32 -1.11301 0.00000 -0.00005 0.00007 0.00002 -1.11299 D33 3.05829 0.00000 -0.00009 0.00007 -0.00002 3.05827 D34 -1.10043 0.00000 -0.00007 0.00007 0.00001 -1.10042 D35 1.01552 0.00000 -0.00008 0.00008 0.00000 1.01552 D36 -1.12949 0.00000 -0.00010 0.00006 -0.00005 -1.12954 D37 0.99497 0.00000 -0.00008 0.00006 -0.00002 0.99495 D38 3.11092 0.00000 -0.00009 0.00007 -0.00002 3.11090 D39 -1.03091 0.00000 0.00003 0.00003 0.00006 -1.03086 D40 1.10089 0.00000 0.00003 0.00003 0.00007 1.10095 D41 -3.11965 0.00000 0.00003 0.00003 0.00007 -3.11958 D42 3.13565 0.00000 0.00002 0.00003 0.00005 3.13570 D43 -1.01573 0.00000 0.00002 0.00004 0.00006 -1.01567 D44 1.04692 0.00000 0.00002 0.00004 0.00006 1.04698 D45 1.03177 0.00000 0.00005 0.00001 0.00006 1.03183 D46 -3.11962 0.00000 0.00005 0.00002 0.00007 -3.11955 D47 -1.05697 0.00000 0.00005 0.00002 0.00007 -1.05690 D48 -0.03447 0.00000 -0.00002 0.00004 0.00002 -0.03445 D49 -3.14060 0.00000 0.00001 0.00003 0.00004 -3.14056 D50 2.03898 0.00000 -0.00004 0.00003 -0.00001 2.03897 D51 -1.06715 0.00000 -0.00001 0.00001 0.00000 -1.06714 D52 -2.13475 0.00000 -0.00003 0.00005 0.00001 -2.13474 D53 1.04230 0.00000 -0.00001 0.00003 0.00003 1.04233 D54 1.00285 0.00000 -0.00006 -0.00002 -0.00007 1.00278 D55 3.10069 0.00000 -0.00006 -0.00002 -0.00008 3.10061 D56 -1.08973 0.00000 -0.00005 -0.00002 -0.00007 -1.08981 D57 -1.13568 0.00000 -0.00009 -0.00002 -0.00011 -1.13579 D58 0.96216 0.00000 -0.00009 -0.00003 -0.00012 0.96204 D59 3.05492 0.00000 -0.00008 -0.00003 -0.00011 3.05481 D60 3.08051 0.00000 -0.00006 -0.00002 -0.00008 3.08043 D61 -1.10484 0.00000 -0.00007 -0.00003 -0.00009 -1.10493 D62 0.98792 0.00000 -0.00006 -0.00002 -0.00008 0.98784 D63 2.36411 0.00000 0.00014 0.00010 0.00024 2.36435 D64 -0.79089 0.00000 0.00020 0.00007 0.00027 -0.79062 D65 -1.77147 0.00000 0.00016 0.00010 0.00026 -1.77121 D66 1.35672 0.00000 0.00022 0.00007 0.00029 1.35701 D67 0.30422 0.00000 0.00014 0.00009 0.00024 0.30446 D68 -2.85077 0.00000 0.00020 0.00006 0.00026 -2.85051 D69 -0.01447 0.00000 0.00003 0.00002 0.00005 -0.01442 D70 3.13949 0.00000 -0.00009 0.00000 -0.00009 3.13940 D71 3.10240 0.00000 0.00003 -0.00002 0.00001 3.10241 D72 -0.02682 0.00000 -0.00009 -0.00005 -0.00013 -0.02696 D73 2.83036 0.00000 0.00000 -0.00008 -0.00009 2.83027 D74 -0.31030 0.00000 0.00000 -0.00009 -0.00008 -0.31039 D75 -0.32417 0.00000 0.00012 -0.00006 0.00006 -0.32411 D76 2.81836 0.00000 0.00013 -0.00007 0.00006 2.81842 D77 3.12984 0.00000 0.00005 0.00001 0.00006 3.12989 D78 -0.03202 0.00000 0.00002 0.00001 0.00003 -0.03198 D79 -0.01268 0.00000 0.00004 0.00001 0.00005 -0.01263 D80 3.10865 0.00000 0.00001 0.00002 0.00003 3.10868 D81 -3.13347 0.00000 -0.00001 0.00001 0.00000 -3.13348 D82 0.00283 0.00000 -0.00004 -0.00001 -0.00005 0.00278 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13785 0.00000 -0.00003 -0.00001 -0.00005 -3.13790 D85 0.00732 0.00000 -0.00004 -0.00001 -0.00006 0.00726 D86 3.13880 0.00000 -0.00003 0.00000 -0.00003 3.13878 D87 -3.11426 0.00000 -0.00002 -0.00002 -0.00003 -3.11429 D88 0.01722 0.00000 0.00000 0.00000 -0.00001 0.01722 D89 3.13981 0.00000 0.00004 -0.00001 0.00003 3.13984 D90 0.00180 0.00000 0.00001 0.00000 0.00001 0.00181 D91 0.00828 0.00000 0.00002 -0.00002 0.00000 0.00828 D92 -3.12973 0.00000 -0.00001 -0.00001 -0.00002 -3.12975 D93 3.13978 0.00000 0.00000 0.00002 0.00002 3.13981 D94 0.00056 0.00000 -0.00002 0.00002 0.00000 0.00057 D95 -0.00539 0.00000 0.00003 0.00001 0.00004 -0.00535 D96 3.13857 0.00000 0.00001 0.00001 0.00002 3.13859 D97 -0.00009 0.00000 -0.00003 -0.00001 -0.00004 -0.00014 D98 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13636 D99 3.13912 0.00000 -0.00001 -0.00001 -0.00002 3.13909 D100 0.00285 0.00000 0.00002 0.00000 0.00002 0.00287 D101 -3.10716 0.00000 0.00001 -0.00002 -0.00001 -3.10718 D102 0.02515 0.00000 0.00000 -0.00001 0.00000 0.02515 D103 0.00087 0.00000 -0.00002 -0.00001 -0.00003 0.00084 D104 3.13319 0.00000 -0.00002 0.00001 -0.00002 3.13317 D105 -0.02548 0.00000 -0.00007 0.00002 -0.00005 -0.02553 D106 3.10529 0.00000 -0.00001 0.00003 0.00002 3.10531 D107 -3.13263 0.00000 -0.00004 0.00000 -0.00004 -3.13267 D108 -0.00186 0.00000 0.00002 0.00001 0.00003 -0.00183 D109 3.14046 0.00000 0.00002 -0.00001 0.00001 3.14047 D110 0.00073 0.00000 0.00000 -0.00001 -0.00001 0.00072 D111 0.00823 0.00000 0.00002 -0.00002 0.00000 0.00822 D112 -3.13151 0.00000 0.00000 -0.00002 -0.00002 -3.13153 D113 -3.14112 0.00000 0.00001 0.00001 0.00003 -3.14109 D114 -0.00085 0.00000 -0.00003 0.00002 -0.00001 -0.00086 D115 -0.00139 0.00000 0.00003 0.00001 0.00004 -0.00135 D116 3.13888 0.00000 -0.00001 0.00001 0.00001 3.13889 D117 0.00042 0.00000 -0.00003 0.00000 -0.00004 0.00038 D118 3.14132 0.00000 -0.00003 0.00000 -0.00003 3.14130 D119 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D120 0.00107 0.00000 0.00001 0.00000 0.00001 0.00108 D121 3.13220 0.00000 0.00007 0.00000 0.00007 3.13226 D122 0.00123 0.00000 0.00001 -0.00001 0.00000 0.00123 D123 -0.00873 0.00000 0.00006 0.00000 0.00006 -0.00867 D124 -3.13969 0.00000 0.00000 -0.00001 -0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001705 0.000006 NO RMS Displacement 0.000387 0.000004 NO Predicted change in Energy=-6.221511D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989294 7.925770 6.668379 2 9 0 -2.027989 10.802727 2.837381 3 9 0 2.390959 9.503376 -0.018505 4 8 0 1.075333 8.397744 4.446848 5 7 0 1.120218 11.156007 5.091836 6 7 0 2.129981 10.893115 5.951460 7 7 0 2.734093 12.507332 4.485867 8 7 0 -0.506288 7.357917 6.483804 9 7 0 3.780692 4.284020 11.992044 10 6 0 3.069180 11.727985 5.548156 11 6 0 1.501967 12.113325 4.226294 12 6 0 -0.106632 10.393120 5.136889 13 6 0 -0.065806 9.168193 4.182010 14 6 0 -1.361350 8.310743 4.364305 15 6 0 -1.360456 7.093222 3.428818 16 6 0 -1.492513 7.854181 5.793663 17 6 0 -2.206035 7.240078 8.036178 18 6 0 -0.887197 7.011736 7.763639 19 6 0 2.993673 4.748937 11.278806 20 6 0 0.112500 6.436653 8.682815 21 6 0 -0.104947 6.412645 10.065317 22 6 0 0.834118 5.857721 10.919732 23 6 0 2.016698 5.323118 10.396721 24 6 0 2.249634 5.351303 9.017890 25 6 0 1.301609 5.905053 8.171640 26 6 0 0.050734 9.656802 2.740821 27 6 0 1.176438 9.341423 1.982376 28 6 0 1.295254 9.822045 0.688277 29 6 0 0.327001 10.619363 0.100354 30 6 0 -0.801630 10.940877 0.845979 31 6 0 -0.918340 10.458549 2.138071 32 1 0 4.028962 11.781338 6.041651 33 1 0 0.857957 12.485365 3.442368 34 1 0 0.938890 7.978305 5.313550 35 1 0 -2.220410 8.942546 4.126728 36 1 0 -2.753972 7.027215 8.941798 37 1 0 -1.006106 6.846942 10.484535 38 1 0 0.661303 5.844372 11.989746 39 1 0 3.168010 4.938857 8.615953 40 1 0 1.476389 5.924290 7.102417 41 1 0 1.956618 8.728596 2.413293 42 1 0 0.456147 10.978514 -0.913349 43 1 0 -1.590915 11.560912 0.437921 44 1 0 -0.943631 11.046023 4.885796 45 1 0 -0.221262 10.056259 6.167754 46 1 0 -0.473942 6.482380 3.610538 47 1 0 -2.250562 6.482290 3.596792 48 1 0 -1.354442 7.413722 2.384607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886464 0.000000 3 F 8.726419 5.419548 0.000000 4 O 4.656088 4.243222 4.784629 0.000000 5 N 5.459671 3.888262 5.519200 2.833026 0.000000 6 N 5.960376 5.195610 6.135142 3.098873 1.351919 7 N 7.649263 5.319832 5.425022 4.431898 2.190404 8 N 2.553790 5.242012 7.434854 2.780639 4.359883 9 N 9.350746 12.650777 13.169143 9.009532 10.095305 10 C 7.239948 5.846840 6.032959 4.034701 2.081788 11 C 6.608390 4.013395 5.061666 3.746492 1.345865 12 C 4.091824 3.024422 5.797214 2.419653 1.445401 13 C 4.033910 2.886154 4.877743 1.402116 2.487135 14 C 2.847309 2.997647 5.891623 2.439632 3.844867 15 C 3.720350 3.815209 5.636133 2.944695 5.042379 16 C 1.735110 4.209544 7.182096 2.950120 4.268604 17 C 1.718878 6.304892 9.546350 4.999085 5.921791 18 C 2.540446 6.319892 8.804336 4.095564 5.323835 19 C 8.194156 11.537899 12.271805 7.979315 9.101592 20 C 3.987047 7.603511 9.503112 4.766166 6.015224 21 C 4.706186 8.672599 10.838157 6.074609 6.981119 22 C 6.080239 9.897936 11.634414 6.957595 7.881501 23 C 6.762713 10.174931 11.229050 6.763171 7.935242 24 C 6.292412 9.285191 9.945658 5.617314 7.098174 25 C 4.975433 7.970430 9.011831 4.487626 6.090206 26 C 5.259654 2.375617 3.621336 2.354901 2.986417 27 C 6.427754 3.624195 2.346235 2.640904 3.600641 28 C 7.597028 4.077294 1.342259 4.025401 4.604501 29 C 7.835318 3.615372 2.349357 4.938380 5.082526 30 C 6.912097 2.342803 3.606434 4.791323 4.665521 31 C 5.588158 1.356028 4.063821 3.681318 3.656077 32 H 8.032068 6.921826 6.678148 4.766134 3.123136 33 H 6.782212 3.394991 4.818714 4.214840 2.134647 34 H 4.155593 4.786558 5.732814 0.972480 3.190584 35 H 2.843414 2.271500 6.225931 3.355772 4.121969 36 H 2.455852 7.214253 10.624910 6.061889 6.846786 37 H 4.433954 8.670146 11.353878 6.571989 7.222914 38 H 6.780562 10.750970 12.671942 7.974111 8.718098 39 H 7.115272 9.735259 9.797577 5.807292 7.434098 40 H 4.912905 7.366840 8.022083 3.651146 5.616062 41 H 6.573609 4.512090 2.588934 2.240864 3.710321 42 H 8.869775 4.502200 2.592350 5.981260 6.044397 43 H 7.347675 2.554073 4.505231 5.760730 5.401215 44 H 4.135012 2.330457 6.127921 3.358909 2.077022 45 H 3.528684 3.861717 6.737891 2.719071 2.041228 46 H 4.214352 4.655988 5.523045 2.601594 5.155422 47 H 3.473328 4.392313 6.613702 3.931048 5.953230 48 H 4.613636 3.484828 4.916262 3.335408 5.240012 6 7 8 9 10 6 N 0.000000 7 N 2.262434 0.000000 8 N 4.441951 6.403771 0.000000 9 N 9.104595 11.183064 7.626778 0.000000 10 C 1.319756 1.359457 5.723364 9.871299 0.000000 11 C 2.204429 1.319376 5.634123 11.260438 2.086135 12 C 2.432274 3.600477 3.344602 9.971236 3.469407 13 C 3.305721 4.368251 2.961313 9.982351 4.271654 14 C 4.623537 5.865048 2.476143 10.041787 5.719146 15 C 5.743348 6.869881 3.183175 10.375541 6.752354 16 C 4.731013 6.420774 1.302003 8.886657 5.989631 17 C 6.040841 8.046958 2.304971 7.760673 7.359310 18 C 5.239509 7.352489 1.379460 6.863601 6.542498 19 C 8.177867 10.315236 6.484485 1.159420 9.030679 20 C 5.602730 7.832002 2.463184 5.388920 6.823946 21 C 6.480227 8.737026 3.725836 4.831306 7.663724 22 C 7.191536 9.445732 4.870804 3.508374 8.264946 23 C 7.127275 9.330904 5.081022 2.595468 8.101766 24 C 6.334745 8.484261 4.247728 3.511242 7.305668 25 C 5.522334 7.695910 2.868466 4.834158 6.626728 26 C 4.019943 4.286154 4.427761 11.329806 4.613236 27 C 4.366992 4.326284 5.198914 11.513162 4.689663 28 C 5.435536 4.868543 6.550237 12.830521 5.513424 29 C 6.128712 5.347078 7.216635 13.909595 6.198962 30 C 5.887492 5.310735 6.686546 13.767577 6.141106 31 C 4.901331 4.801034 5.354353 12.542188 5.398191 32 H 2.098381 2.150399 6.350641 9.574894 1.080539 33 H 3.232467 2.146919 6.115735 12.202516 3.146025 34 H 3.212747 4.941649 1.960335 8.144069 4.318944 35 H 5.104925 6.114227 3.317389 10.935185 6.144826 36 H 6.909436 8.944600 3.347116 7.715631 8.217247 37 H 6.837787 9.056109 4.064082 5.635121 8.049868 38 H 8.006730 10.246936 5.828335 3.487878 9.050351 39 H 6.605318 8.632943 4.888597 3.493162 7.450732 40 H 5.142092 7.194761 2.523683 5.648783 6.215753 41 H 4.151364 4.379369 4.951134 10.716061 4.479006 42 H 7.066442 6.056224 8.291735 14.913685 7.010042 43 H 6.685068 5.998940 7.442734 14.673278 6.918013 44 H 3.256702 3.977564 4.043146 10.887731 4.123887 45 H 2.505086 4.191733 2.731698 9.124513 3.742403 46 H 5.631600 6.881696 3.003876 9.653204 6.620004 47 H 6.647481 7.870094 3.484832 10.568286 7.721709 48 H 6.080281 6.861215 4.186394 11.334349 6.941854 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336716 1.553675 0.000000 14 C 4.762064 2.550980 1.564252 0.000000 15 C 5.833598 3.921595 2.559085 1.535413 0.000000 16 C 5.437266 2.966182 2.521814 1.506227 2.487768 17 C 7.212006 4.770225 4.811737 3.916946 4.686612 18 C 6.651851 4.352340 4.260640 3.669838 4.361340 19 C 10.305208 8.898980 8.902514 8.914203 9.277738 20 C 7.349544 5.317447 5.267860 4.932948 5.495922 21 C 8.317097 6.335108 6.496759 6.138637 6.788417 22 C 9.185897 7.409192 7.560819 7.335599 7.902936 23 C 9.189451 7.607844 7.598951 7.531743 7.942928 24 C 8.321258 6.784842 6.581463 6.591915 6.877845 25 C 7.358569 5.597822 5.332453 5.232064 5.567108 26 C 3.216708 2.511587 1.526220 2.538022 3.006117 27 C 3.581142 3.564167 2.532107 3.629910 3.685435 28 C 4.220220 4.699102 3.806071 4.780665 4.691464 29 C 4.542670 5.060227 4.349725 5.134348 5.134184 30 C 4.255318 4.381206 3.848759 4.428262 4.667739 31 C 3.599562 3.107420 2.563107 3.124971 3.631379 32 H 3.129127 4.455208 5.201338 6.626762 7.605994 33 H 1.080603 2.859951 3.521937 4.816924 5.830673 34 H 4.312490 2.637358 1.925001 2.510515 3.102028 35 H 4.890791 2.755476 2.167092 1.092521 2.155597 36 H 8.137414 5.728444 5.870741 4.953815 5.686755 37 H 8.555162 6.479333 6.781902 6.302867 7.068900 38 H 10.013874 8.260901 8.516878 8.265680 8.884628 39 H 8.574252 7.250942 6.928543 7.068326 7.214892 40 H 6.824726 5.132222 4.629260 4.609249 4.786378 41 H 3.866532 3.800738 2.722463 3.871687 3.835195 42 H 5.366327 6.104488 5.432530 6.186592 6.103274 43 H 4.921672 5.064300 4.697794 5.102234 5.381341 44 H 2.748641 1.090824 2.189095 2.815706 4.233339 45 H 3.312145 1.090550 2.180827 2.756638 4.192745 46 H 5.999243 4.214090 2.776103 2.167618 1.091814 47 H 6.796051 4.718361 3.511369 2.173250 1.092586 48 H 5.799755 4.243690 2.823014 2.173453 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226416 1.365925 0.000000 19 C 7.736614 6.614936 5.704192 0.000000 20 C 3.596199 2.537564 1.474787 4.229506 0.000000 21 C 4.717032 3.035888 2.503707 3.720474 1.399705 22 C 5.972909 4.412292 3.775658 2.453979 2.420680 23 C 6.317356 5.203688 4.268156 1.436050 2.793458 24 C 5.537482 4.938037 3.764291 2.455235 2.420249 25 C 4.154635 3.755556 2.486379 3.722118 1.399242 26 C 3.866640 6.242946 5.753677 10.278386 6.758733 27 C 4.884782 7.246053 6.565746 10.526959 7.380076 28 C 6.140774 8.539158 7.919702 11.865090 8.761987 29 C 6.585638 8.989612 8.556587 12.904682 9.549853 30 C 5.872358 8.207754 7.956098 12.711740 9.085134 31 C 4.525015 6.841373 6.597614 11.465450 7.750609 32 H 6.780173 7.967206 7.062787 8.829172 7.133027 33 H 5.700979 7.616047 7.188850 11.217101 8.037717 34 H 2.481459 4.224717 3.204963 7.087682 3.796256 35 H 2.119680 4.264083 4.328118 9.794143 5.699113 36 H 3.490831 1.079673 2.207521 6.609658 2.938111 37 H 4.822385 2.754784 2.728474 4.585927 2.160049 38 H 6.860736 5.079401 4.649792 2.673081 3.404082 39 H 6.179395 5.874701 4.633354 2.675304 3.403529 40 H 3.775142 4.020380 2.684454 4.596285 2.149504 41 H 4.907954 7.152636 6.297705 9.772947 6.925365 42 H 7.651323 10.057691 9.634834 13.924629 10.622285 43 H 6.514101 8.762505 8.651958 13.599494 9.855857 44 H 3.363533 5.099392 4.955869 9.799298 6.064574 45 H 2.570053 3.919338 3.501348 8.039050 4.420234 46 H 2.772249 4.812540 4.207047 8.592527 5.106271 47 H 2.698697 4.503817 4.416072 9.461493 5.608366 48 H 3.440165 5.718008 5.414231 10.252510 6.540184 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407961 1.399227 0.000000 24 C 2.787042 2.424283 1.398652 0.000000 25 C 2.412895 2.787973 2.408523 1.386192 0.000000 26 C 8.012306 9.052143 9.014357 7.923010 6.718193 27 C 8.692159 9.598421 9.362372 8.159121 7.080346 28 C 10.075388 10.982312 10.724491 9.501622 8.446514 29 C 10.825135 11.831709 11.701301 10.534297 9.397885 30 C 10.294972 11.401520 11.433235 10.360197 9.135013 31 C 8.937124 10.067586 10.158366 9.135203 7.878227 32 H 7.880479 8.312156 8.045150 7.305434 6.819534 33 H 9.037066 9.991857 10.050049 9.160680 8.115624 34 H 5.110791 5.994759 5.835265 4.726661 3.549454 35 H 6.792821 8.061711 8.388453 7.536695 6.163789 36 H 2.942333 4.260790 5.270678 5.277361 4.277865 37 H 1.084640 2.134099 3.386310 3.871411 3.400321 38 H 2.147906 1.083962 2.155581 3.405560 3.871899 39 H 3.871041 3.405695 2.155066 1.084011 2.148116 40 H 3.393803 3.871542 3.392017 2.143655 1.083586 41 H 8.256340 9.047731 8.679632 7.423791 6.446705 42 H 11.903491 12.899115 12.741134 11.554722 10.439916 43 H 11.018145 12.176844 12.292381 11.266097 10.008289 44 H 6.999930 8.153972 8.478531 7.726641 6.501343 45 H 5.336708 6.428285 6.730174 6.030358 4.854607 46 H 6.465694 7.451546 7.321165 6.159274 4.928443 47 H 6.815448 7.970620 8.111240 7.135769 5.820684 48 H 7.845808 8.947586 8.940312 7.825815 6.543733 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406049 1.385571 0.000000 29 C 2.823988 2.428308 1.385238 0.000000 30 C 2.442498 2.786109 2.381928 1.390372 0.000000 31 C 1.394708 2.379140 2.721588 2.393538 1.384111 32 H 5.588867 5.528815 6.322231 7.096035 7.143949 33 H 3.023995 3.481003 3.856102 3.864316 3.446870 34 H 3.197673 3.607109 4.991945 5.875968 5.636083 35 H 2.754813 4.036821 4.995634 5.051010 4.095068 36 H 7.296110 8.320891 9.608742 10.028312 9.201667 37 H 8.305259 9.125384 10.493530 11.128321 10.473962 38 H 10.022477 10.613302 11.997790 12.816783 12.340911 39 H 8.154361 8.206905 9.497410 10.623319 10.590316 40 H 5.915037 6.162920 7.507762 8.508447 8.336578 41 H 2.145049 1.081632 2.146791 3.402989 3.867634 42 H 3.906947 3.403544 2.146329 1.083172 2.163019 43 H 3.409398 3.869072 3.378803 2.163069 1.083479 44 H 2.742191 3.978718 4.912219 4.969607 4.043679 45 H 3.460841 4.470116 5.690285 6.118089 5.425925 46 H 3.332964 3.680868 4.777345 5.484298 5.256269 47 H 4.013251 4.746084 5.673292 5.998690 5.435566 48 H 2.670734 3.206739 3.962126 4.280326 3.887647 31 32 33 34 35 31 C 0.000000 32 H 6.439216 0.000000 33 H 2.994062 4.160192 0.000000 34 H 4.436731 4.953961 4.880723 0.000000 35 H 2.819292 7.126031 4.743022 3.509912 0.000000 36 H 7.838003 8.776146 8.548752 5.263648 5.209422 37 H 9.094771 8.333030 9.211876 5.639333 6.803513 38 H 10.992789 9.053647 10.825855 7.014437 8.929165 39 H 9.440774 7.361238 9.436743 5.011296 8.075750 40 H 7.137153 6.476562 7.538310 2.776316 5.624137 41 H 3.366581 5.174826 4.047143 3.163889 4.519867 42 H 3.386848 7.860124 4.626481 6.928821 6.059002 43 H 2.134964 7.939358 3.984758 6.557953 4.567210 44 H 2.809939 5.157845 2.720461 3.624604 2.575066 45 H 4.109270 4.588704 3.806967 2.528539 3.066387 46 H 4.263281 7.366506 6.151266 2.670981 3.060885 47 H 4.439968 8.572612 6.761927 3.918919 2.516864 48 H 3.085764 7.837798 5.633395 3.762557 2.474306 36 37 38 39 40 36 H 0.000000 37 H 2.338284 0.000000 38 H 4.727918 2.459890 0.000000 39 H 6.287868 4.955364 4.299537 0.000000 40 H 4.742966 4.295671 4.955476 2.474561 0.000000 41 H 8.228349 8.801324 10.084892 7.369029 5.484764 42 H 11.092409 12.211463 13.888533 11.603416 9.530927 43 H 9.706855 11.112964 13.084188 11.548991 9.251777 44 H 5.989934 6.998719 8.949810 8.253312 6.082932 45 H 4.825458 5.436018 7.239786 6.608226 4.563856 46 H 5.823892 6.904197 8.479798 6.379692 4.038376 47 H 5.396244 7.008754 8.906603 7.545535 5.146935 48 H 6.716013 8.127202 9.939053 8.087472 5.699977 41 42 43 44 45 41 H 0.000000 42 H 4.287201 0.000000 43 H 4.950667 2.521028 0.000000 44 H 4.460401 5.966072 4.524122 0.000000 45 H 4.538923 7.172967 6.080371 1.773377 0.000000 46 H 3.519447 6.445606 6.091356 4.761694 4.401796 47 H 4.913953 6.919804 6.017143 4.919071 4.847799 48 H 3.562701 5.182904 4.587450 4.429258 4.751768 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773579 1.772002 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327643 0.0729492 0.0654662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5749791544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5325286317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000402 -0.000130 0.000117 Rot= 1.000000 0.000004 0.000004 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3644 3584. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 3636 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001096 0.000002512 0.000001548 2 9 0.000001546 0.000000293 0.000000601 3 9 0.000001606 -0.000000435 -0.000001386 4 8 0.000000261 -0.000005813 0.000001777 5 7 0.000001023 0.000006256 -0.000002055 6 7 0.000003640 -0.000002196 0.000005200 7 7 0.000000352 0.000006188 0.000002146 8 7 -0.000003820 0.000001477 -0.000004861 9 7 0.000000333 -0.000000808 -0.000001775 10 6 -0.000003776 -0.000005388 -0.000000724 11 6 -0.000000988 -0.000007515 -0.000002513 12 6 -0.000002225 -0.000002504 0.000001656 13 6 -0.000000142 0.000006408 -0.000004548 14 6 0.000000935 0.000001655 0.000000226 15 6 -0.000001190 0.000001553 0.000001726 16 6 0.000005260 -0.000004158 0.000001578 17 6 -0.000004613 -0.000001584 -0.000002486 18 6 0.000002916 0.000001782 -0.000000821 19 6 -0.000003181 -0.000003424 -0.000001986 20 6 0.000000345 -0.000001851 0.000001050 21 6 0.000000455 -0.000001106 -0.000000594 22 6 0.000003016 -0.000004139 -0.000001533 23 6 0.000000839 0.000000265 -0.000001833 24 6 -0.000001489 -0.000000163 0.000002765 25 6 0.000000098 -0.000002213 -0.000000884 26 6 -0.000001316 0.000001994 0.000000434 27 6 -0.000000069 0.000000726 -0.000001182 28 6 -0.000004141 0.000002646 0.000002642 29 6 0.000001349 0.000001280 -0.000000553 30 6 0.000000684 0.000000833 0.000000240 31 6 -0.000001905 0.000000539 0.000001354 32 1 0.000000591 -0.000000766 -0.000000334 33 1 0.000001859 0.000000840 0.000001152 34 1 0.000002406 0.000000582 0.000002831 35 1 0.000000203 0.000001514 0.000000234 36 1 0.000000846 -0.000000344 0.000001644 37 1 -0.000000552 0.000000157 -0.000000104 38 1 0.000000291 -0.000001024 -0.000001169 39 1 -0.000000771 -0.000000609 -0.000000729 40 1 -0.000000671 0.000000309 -0.000001327 41 1 0.000000283 0.000000612 -0.000000101 42 1 -0.000000147 0.000001519 0.000001203 43 1 0.000000043 0.000001204 0.000001357 44 1 0.000001086 -0.000000901 -0.000000302 45 1 0.000000730 0.000002202 0.000002159 46 1 -0.000000230 0.000000250 -0.000000927 47 1 -0.000000398 0.000000890 -0.000000969 48 1 -0.000000278 0.000000458 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007515 RMS 0.000002207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006625 RMS 0.000001331 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 DE= -3.80D-09 DEPred=-6.22D-09 R= 6.11D-01 Trust test= 6.11D-01 RLast= 1.03D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 ITU= 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 1 Eigenvalues --- 0.00023 0.00141 0.00273 0.00325 0.00453 Eigenvalues --- 0.00620 0.00712 0.00856 0.00912 0.01282 Eigenvalues --- 0.01290 0.01497 0.01671 0.01781 0.01825 Eigenvalues --- 0.01976 0.01999 0.02077 0.02115 0.02131 Eigenvalues --- 0.02155 0.02162 0.02178 0.02238 0.02256 Eigenvalues --- 0.02293 0.02342 0.02395 0.02456 0.02499 Eigenvalues --- 0.02633 0.02929 0.03046 0.03527 0.03757 Eigenvalues --- 0.04162 0.04294 0.04666 0.05104 0.05243 Eigenvalues --- 0.05438 0.05592 0.05869 0.06509 0.07014 Eigenvalues --- 0.07328 0.07740 0.08406 0.08572 0.10711 Eigenvalues --- 0.11439 0.12559 0.13134 0.13945 0.14215 Eigenvalues --- 0.14459 0.15117 0.15276 0.15347 0.15403 Eigenvalues --- 0.15780 0.15865 0.15917 0.16001 0.16524 Eigenvalues --- 0.17014 0.17941 0.18368 0.19102 0.19818 Eigenvalues --- 0.20329 0.20801 0.21543 0.21694 0.22048 Eigenvalues --- 0.22327 0.22854 0.22979 0.23254 0.23880 Eigenvalues --- 0.24269 0.24409 0.24970 0.26273 0.26734 Eigenvalues --- 0.26858 0.28236 0.28658 0.29419 0.30000 Eigenvalues --- 0.31223 0.32020 0.32994 0.33199 0.33397 Eigenvalues --- 0.34043 0.34446 0.34574 0.34632 0.35055 Eigenvalues --- 0.35252 0.35446 0.35515 0.35573 0.35648 Eigenvalues --- 0.35743 0.35956 0.36088 0.36293 0.36565 Eigenvalues --- 0.36821 0.37676 0.38581 0.39235 0.41208 Eigenvalues --- 0.42147 0.43032 0.43332 0.43574 0.44171 Eigenvalues --- 0.45202 0.46037 0.46532 0.47378 0.47831 Eigenvalues --- 0.48112 0.48361 0.49593 0.49867 0.50708 Eigenvalues --- 0.51712 0.52659 0.53138 0.54633 0.58203 Eigenvalues --- 0.61594 0.65813 1.25743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 132 131 130 129 128 RFO step: Lambda=-1.10866770D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03450 0.01063 0.00590 0.94814 0.00083 Iteration 1 RMS(Cart)= 0.00013923 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 3.27888 0.00000 0.00001 0.00000 0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53650 0.00000 0.00001 0.00000 0.00001 2.53651 R5 2.64962 0.00001 0.00001 0.00000 0.00001 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00001 0.00000 0.00001 2.55477 R8 2.54332 0.00000 -0.00001 0.00000 -0.00001 2.54330 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49398 0.00000 -0.00001 0.00000 -0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00001 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00001 2.49327 R13 2.46043 -0.00001 -0.00001 0.00000 -0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 -0.00001 0.00001 0.00000 2.93602 R19 2.06136 0.00000 0.00000 -0.00001 -0.00001 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90151 0.00000 -0.00001 0.00001 0.00000 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58122 0.00000 0.00001 0.00000 0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00001 2.78695 R32 2.71374 0.00000 -0.00001 0.00001 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64416 0.00000 -0.00001 0.00001 0.00000 2.64416 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64307 0.00000 -0.00001 0.00000 0.00000 2.64307 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 -0.00001 -0.00001 2.61771 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86622 0.00000 0.00002 0.00000 0.00002 1.86624 A3 1.91281 0.00000 0.00001 0.00001 0.00001 1.91282 A4 2.10775 0.00000 -0.00002 0.00000 -0.00002 2.10773 A5 2.26040 0.00000 0.00001 0.00000 0.00001 2.26040 A6 1.78668 0.00000 -0.00001 0.00000 -0.00001 1.78667 A7 1.78515 0.00000 0.00000 0.00000 -0.00001 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00001 1.95873 A9 2.01090 0.00000 0.00001 0.00000 0.00001 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15018 0.00000 -0.00001 0.00000 -0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14408 0.00000 0.00001 0.00000 0.00001 2.14410 A14 2.20989 0.00000 -0.00001 0.00000 -0.00001 2.20988 A15 1.95483 0.00000 -0.00001 0.00000 -0.00001 1.95482 A16 1.90520 0.00000 0.00001 0.00000 0.00001 1.90520 A17 1.85638 0.00000 -0.00002 0.00000 -0.00002 1.85636 A18 1.92899 0.00000 -0.00002 0.00000 -0.00002 1.92897 A19 1.91791 0.00000 0.00004 0.00000 0.00004 1.91795 A20 1.89845 0.00000 0.00000 -0.00001 -0.00001 1.89844 A21 1.91614 0.00000 0.00001 0.00000 0.00001 1.91615 A22 1.92927 0.00000 0.00000 0.00001 0.00000 1.92927 A23 1.86725 0.00000 0.00001 -0.00001 0.00000 1.86725 A24 1.91642 0.00000 -0.00002 -0.00001 -0.00002 1.91639 A25 1.90705 0.00000 -0.00001 0.00001 0.00000 1.90706 A26 1.92706 0.00000 0.00000 0.00000 0.00001 1.92707 A27 1.94247 0.00000 0.00000 0.00001 0.00001 1.94249 A28 1.92716 0.00000 -0.00001 0.00000 -0.00001 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 -0.00001 0.00000 0.00000 1.91545 A31 1.90343 0.00000 0.00001 0.00000 0.00000 1.90343 A32 1.88933 0.00000 0.00000 -0.00001 -0.00001 1.88933 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00001 0.00000 0.00001 1.92757 A35 1.92814 0.00000 0.00000 0.00001 0.00001 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89526 0.00000 -0.00001 0.00000 -0.00001 1.89525 A38 1.89180 0.00000 -0.00001 0.00000 -0.00001 1.89179 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00001 2.14245 A41 2.15626 0.00000 0.00000 0.00000 -0.00001 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11164 0.00000 0.00001 0.00000 0.00001 2.11165 A44 2.24517 0.00000 -0.00001 0.00000 -0.00001 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08166 0.00000 -0.00001 0.00000 0.00000 2.08166 A47 2.20846 0.00000 0.00001 0.00000 0.00001 2.20847 A48 2.11412 0.00000 0.00001 0.00000 0.00001 2.11413 A49 2.09038 0.00000 -0.00001 0.00000 -0.00001 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08901 0.00000 0.00000 0.00000 0.00000 2.08901 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09474 A59 2.09618 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0.00001 0.00002 0.00086 D104 3.13317 0.00000 0.00000 0.00001 0.00001 3.13318 D105 -0.02553 0.00000 -0.00001 -0.00001 -0.00003 -0.02555 D106 3.10531 0.00000 -0.00002 0.00001 -0.00002 3.10529 D107 -3.13267 0.00000 0.00000 -0.00004 -0.00004 -3.13271 D108 -0.00183 0.00000 -0.00001 -0.00002 -0.00003 -0.00186 D109 3.14047 0.00000 0.00001 0.00002 0.00003 3.14050 D110 0.00072 0.00000 0.00001 0.00000 0.00001 0.00073 D111 0.00822 0.00000 0.00002 0.00002 0.00004 0.00826 D112 -3.13153 0.00000 0.00002 0.00000 0.00002 -3.13151 D113 -3.14109 0.00000 -0.00002 -0.00003 -0.00005 -3.14114 D114 -0.00086 0.00000 -0.00001 -0.00003 -0.00004 -0.00090 D115 -0.00135 0.00000 -0.00001 -0.00001 -0.00002 -0.00137 D116 3.13889 0.00000 -0.00001 -0.00001 -0.00002 3.13887 D117 0.00038 0.00000 0.00001 0.00000 0.00001 0.00039 D118 3.14130 0.00000 0.00001 0.00001 0.00002 3.14132 D119 -3.13984 0.00000 0.00001 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00001 0.00001 0.00110 D121 3.13226 0.00000 -0.00001 0.00003 0.00003 3.13229 D122 0.00123 0.00000 0.00001 0.00001 0.00002 0.00125 D123 -0.00867 0.00000 0.00000 0.00002 0.00002 -0.00865 D124 -3.13970 0.00000 0.00001 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000585 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-2.158362D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989280 7.925935 6.668471 2 9 0 -2.028029 10.802619 2.837237 3 9 0 2.391056 9.503241 -0.018425 4 8 0 1.075312 8.397821 4.446947 5 7 0 1.120125 11.156096 5.091848 6 7 0 2.129763 10.893317 5.951659 7 7 0 2.734093 12.507314 4.485905 8 7 0 -0.506313 7.357947 6.483819 9 7 0 3.780783 4.283849 11.991831 10 6 0 3.069021 11.728116 5.548358 11 6 0 1.502008 12.113255 4.226200 12 6 0 -0.106730 10.393215 5.136854 13 6 0 -0.065832 9.168245 4.182033 14 6 0 -1.361372 8.310792 4.364340 15 6 0 -1.360487 7.093249 3.428882 16 6 0 -1.492526 7.854260 5.793708 17 6 0 -2.206015 7.240201 8.036249 18 6 0 -0.887193 7.011796 7.763670 19 6 0 2.993728 4.748771 11.278640 20 6 0 0.112506 6.436647 8.682806 21 6 0 -0.104889 6.412613 10.065317 22 6 0 0.834186 5.857623 10.919677 23 6 0 2.016737 5.323012 10.396607 24 6 0 2.249628 5.351245 9.017772 25 6 0 1.301583 5.905032 8.171572 26 6 0 0.050748 9.656784 2.740827 27 6 0 1.176482 9.341394 1.982431 28 6 0 1.295333 9.821959 0.688314 29 6 0 0.327096 10.619240 0.100323 30 6 0 -0.801573 10.940752 0.845892 31 6 0 -0.918329 10.458468 2.137997 32 1 0 4.028744 11.781524 6.041960 33 1 0 0.858115 12.485195 3.442133 34 1 0 0.938897 7.978476 5.313701 35 1 0 -2.220435 8.942591 4.126762 36 1 0 -2.753921 7.027387 8.941901 37 1 0 -1.006010 6.846947 10.484582 38 1 0 0.661416 5.844260 11.989699 39 1 0 3.167990 4.938807 8.615792 40 1 0 1.476332 5.924317 7.102343 41 1 0 1.956667 8.728607 2.413397 42 1 0 0.456275 10.978363 -0.913383 43 1 0 -1.590862 11.560746 0.437780 44 1 0 -0.943710 11.046093 4.885653 45 1 0 -0.221437 10.056443 6.167740 46 1 0 -0.473982 6.482399 3.610616 47 1 0 -2.250600 6.482329 3.596858 48 1 0 -1.354464 7.413715 2.384660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886479 0.000000 3 F 8.726425 5.419548 0.000000 4 O 4.656045 4.243224 4.784630 0.000000 5 N 5.459569 3.888328 5.519247 2.833018 0.000000 6 N 5.960183 5.195680 6.135348 3.098956 1.351923 7 N 7.649159 5.319953 5.425046 4.431817 2.190399 8 N 2.553788 5.242037 7.434798 2.780598 4.359911 9 N 9.350760 12.650821 13.168890 9.009418 10.095378 10 C 7.239769 5.846935 6.033140 4.034706 2.081779 11 C 6.608328 4.013495 5.061563 3.746365 1.345858 12 C 4.091750 3.024441 5.797231 2.419668 1.445402 13 C 4.033888 2.886152 4.877743 1.402121 2.487129 14 C 2.847318 2.997613 5.891628 2.439637 3.844847 15 C 3.720386 3.815113 5.636139 2.944738 5.042382 16 C 1.735114 4.209550 7.182078 2.950087 4.268568 17 C 1.718881 6.304937 9.546318 4.999028 5.921735 18 C 2.540449 6.319937 8.804273 4.095503 5.323832 19 C 8.194169 11.537955 12.271589 7.979218 9.101681 20 C 3.987054 7.603571 9.503011 4.766099 6.015270 21 C 4.706210 8.672703 10.838062 6.074537 6.981166 22 C 6.080260 9.898036 11.634280 6.957513 7.881572 23 C 6.762722 10.174985 11.228862 6.763075 7.935317 24 C 6.292408 9.285196 9.945448 5.617213 7.098236 25 C 4.975426 7.970433 9.011665 4.487541 6.090262 26 C 5.259658 2.375615 3.621338 2.354903 2.986437 27 C 6.427758 3.624192 2.346233 2.640910 3.600666 28 C 7.597046 4.077291 1.342263 4.025407 4.604534 29 C 7.835357 3.615375 2.349358 4.938387 5.082561 30 C 6.912135 2.342803 3.606433 4.791325 4.665559 31 C 5.588180 1.356027 4.063821 3.681320 3.656120 32 H 8.031859 6.921923 6.678388 4.766160 3.123130 33 H 6.782224 3.395113 4.818445 4.214672 2.134646 34 H 4.155568 4.786576 5.732822 0.972482 3.190506 35 H 2.843413 2.271476 6.225974 3.355777 4.121934 36 H 2.455864 7.214307 10.624881 6.061825 6.846706 37 H 4.433991 8.670280 11.353815 6.571921 7.222935 38 H 6.780591 10.751094 12.671813 7.974026 8.718163 39 H 7.115263 9.735226 9.797316 5.807181 7.434152 40 H 4.912882 7.366785 8.021893 3.651050 5.616092 41 H 6.573609 4.512092 2.588921 2.240877 3.710338 42 H 8.869819 4.502200 2.592356 5.981266 6.044427 43 H 7.347717 2.554068 4.505232 5.760730 5.401254 44 H 4.134995 2.330459 6.127890 3.358907 2.077025 45 H 3.528563 3.861711 6.737937 2.719139 2.041218 46 H 4.214380 4.655908 5.523031 2.601654 5.155451 47 H 3.473392 4.392206 6.613710 3.931088 5.953225 48 H 4.613678 3.484707 4.916285 3.335461 5.240026 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441951 6.403739 0.000000 9 N 9.104648 11.183017 7.626760 0.000000 10 C 1.319753 1.359460 5.723328 9.871275 0.000000 11 C 2.204436 1.319380 5.634106 11.260437 2.086137 12 C 2.432265 3.600476 3.344672 9.971351 3.469394 13 C 3.305766 4.368215 2.961321 9.982320 4.271661 14 C 4.623531 5.865015 2.476132 10.041745 5.719125 15 C 5.743411 6.869860 3.183130 10.375427 6.752386 16 C 4.730940 6.420713 1.301997 8.886639 5.989547 17 C 6.040674 8.046868 2.304971 7.760696 7.359144 18 C 5.239429 7.352426 1.379460 6.863603 6.542394 19 C 8.177934 10.315214 6.484473 1.159418 9.030673 20 C 5.602713 7.831965 2.463183 5.388919 6.823884 21 C 6.480166 8.736992 3.725845 4.831308 7.663628 22 C 7.191518 9.445711 4.870805 3.508378 8.264881 23 C 7.127316 9.330873 5.081009 2.595469 8.101739 24 C 6.334823 8.484212 4.247703 3.511239 7.305664 25 C 5.522398 7.695865 2.868441 4.834155 6.626718 26 C 4.020045 4.286159 4.427749 11.329725 4.613309 27 C 4.367148 4.326267 5.198880 11.513003 4.689774 28 C 5.435705 4.868558 6.550204 12.830340 5.513568 29 C 6.128854 5.347129 7.216621 13.909460 6.199100 30 C 5.887601 5.310814 6.686546 13.767509 6.141224 31 C 4.901426 4.801107 5.354358 12.542153 5.398289 32 H 2.098379 2.150395 6.350592 9.574841 1.080539 33 H 3.232474 2.146915 6.115733 12.202517 3.146023 34 H 3.212701 4.941492 1.960323 8.143955 4.318830 35 H 5.104880 6.114211 3.317383 10.935164 6.144789 36 H 6.909220 8.944484 3.347115 7.715661 8.217034 37 H 6.837658 9.056061 4.064101 5.635127 8.049720 38 H 8.006681 10.246912 5.828340 3.487884 9.050260 39 H 6.605430 8.632875 4.888563 3.493154 7.450750 40 H 5.142179 7.194690 2.523638 5.648781 6.215755 41 H 4.151534 4.379305 4.951092 10.715861 4.479103 42 H 7.066584 6.056275 8.291719 14.913532 7.010183 43 H 6.685162 5.999046 7.442739 14.673238 6.918131 44 H 3.256677 3.977587 4.043250 10.887908 4.123875 45 H 2.505033 4.191717 2.731838 9.124727 3.742358 46 H 5.631711 6.881677 3.003819 9.653052 6.620065 47 H 6.647517 7.870071 3.484794 10.568182 7.721723 48 H 6.080374 6.861215 4.186356 11.334221 6.941920 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.336638 1.553675 0.000000 14 C 4.762011 2.550958 1.564252 0.000000 15 C 5.833528 3.921587 2.559097 1.535413 0.000000 16 C 5.437219 2.966172 2.521806 1.506226 2.487765 17 C 7.211974 4.770219 4.811727 3.916951 4.686613 18 C 6.651831 4.352388 4.260637 3.669834 4.361310 19 C 10.305230 8.899108 8.902499 8.914170 9.277632 20 C 7.349553 5.317544 5.267863 4.932938 5.495866 21 C 8.317134 6.335215 6.496773 6.138646 6.788376 22 C 9.185943 7.409316 7.560826 7.335595 7.902871 23 C 9.189465 7.607961 7.598937 7.531713 7.942832 24 C 8.321231 6.784940 6.581430 6.591864 6.877732 25 C 7.358543 5.597914 5.332429 5.232019 5.567008 26 C 3.216634 2.511588 1.526217 2.538025 3.006113 27 C 3.581016 3.564175 2.532109 3.629922 3.685456 28 C 4.220117 4.699109 3.806073 4.780677 4.691477 29 C 4.542615 5.060230 4.349728 5.134364 5.134185 30 C 4.255318 4.381205 3.848758 4.428266 4.667708 31 C 3.599575 3.107425 2.563105 3.124964 3.631334 32 H 3.129126 4.455196 5.201357 6.626744 7.606044 33 H 1.080601 2.859963 3.521831 4.816869 5.830562 34 H 4.312325 2.637342 1.925020 2.510569 3.102150 35 H 4.890764 2.755420 2.167092 1.092521 2.155600 36 H 8.137372 5.728420 5.870727 4.953826 5.686772 37 H 8.555203 6.479423 6.781923 6.302895 7.068891 38 H 10.013931 8.261025 8.516890 8.265685 8.884574 39 H 8.574189 7.251026 6.928489 7.068256 7.214760 40 H 6.824647 5.132279 4.629206 4.609174 4.786258 41 H 3.866369 3.800756 2.722473 3.871709 3.835246 42 H 5.366270 6.104486 5.432531 6.186610 6.103278 43 H 4.921711 5.064294 4.697788 5.102229 5.381291 44 H 2.748681 1.090819 2.189078 2.815684 4.233303 45 H 3.312147 1.090551 2.180858 2.756629 4.192767 46 H 5.999168 4.214114 2.776126 2.167621 1.091813 47 H 6.795989 4.718347 3.511379 2.173254 1.092585 48 H 5.799687 4.243681 2.823030 2.173459 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432103 0.000000 18 C 2.226415 1.365928 0.000000 19 C 7.736602 6.614956 5.704195 0.000000 20 C 3.596198 2.537573 1.474790 4.229506 0.000000 21 C 4.717046 3.035910 2.503717 3.720477 1.399705 22 C 5.972914 4.412313 3.775664 2.453982 2.420679 23 C 6.317343 5.203705 4.268156 1.436052 2.793455 24 C 5.537453 4.938046 3.764286 2.455236 2.420246 25 C 4.154608 3.755560 2.486373 3.722119 1.399241 26 C 3.866636 6.242944 5.753664 10.278326 6.758714 27 C 4.884773 7.246034 6.565707 10.526826 7.380015 28 C 6.140769 8.539149 7.919666 11.864940 8.761924 29 C 6.585649 8.989632 8.556579 12.904576 9.549824 30 C 5.872370 8.207787 7.956110 12.711694 9.085137 31 C 4.525022 6.841400 6.597629 11.465434 7.750624 32 H 6.780078 7.966996 7.062651 8.829138 7.132930 33 H 5.700963 7.616086 7.188873 11.217127 8.037756 34 H 2.481462 4.224665 3.204907 7.087582 3.796186 35 H 2.119676 4.264086 4.328118 9.794130 5.699114 36 H 3.490839 1.079674 2.207520 6.609682 2.938113 37 H 4.822413 2.754813 2.728489 4.585931 2.160051 38 H 6.860748 5.079427 4.649801 2.673084 3.404081 39 H 6.179355 5.874710 4.633347 2.675303 3.403527 40 H 3.775092 4.020375 2.684440 4.596287 2.149503 41 H 4.907944 7.152604 6.297651 9.772775 6.925279 42 H 7.651335 10.057712 9.634824 13.924508 10.622251 43 H 6.514114 8.762549 8.651981 13.599475 9.855877 44 H 3.363563 5.099459 4.955979 9.799488 6.064730 45 H 2.570053 3.919323 3.501442 8.039276 4.420406 46 H 2.772242 4.812529 4.207002 8.592385 5.106190 47 H 2.698708 4.503837 4.416054 9.461394 5.608317 48 H 3.440167 5.718016 5.414206 10.252394 6.540130 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407962 1.399228 0.000000 24 C 2.787042 2.424281 1.398650 0.000000 25 C 2.412897 2.787973 2.408522 1.386191 0.000000 26 C 8.012305 9.052127 9.014303 7.922928 6.718126 27 C 8.692106 9.598344 9.362253 8.158980 7.080233 28 C 10.075339 10.982232 10.724361 9.501465 8.446390 29 C 10.825129 11.831676 11.701212 10.534172 9.397788 30 C 10.295009 11.401538 11.433199 10.360118 9.134950 31 C 8.937171 10.067621 10.158354 9.135151 7.878185 32 H 7.880325 8.312035 8.045091 7.305423 6.819517 33 H 9.037157 9.991945 10.050074 9.160639 8.115590 34 H 5.110702 5.994660 5.835166 4.726574 3.549385 35 H 6.792846 8.061727 8.388441 7.536658 6.163753 36 H 2.942342 4.260804 5.270696 5.277377 4.277873 37 H 1.084642 2.134102 3.386313 3.871412 3.400324 38 H 2.147905 1.083962 2.155582 3.405559 3.871899 39 H 3.871042 3.405694 2.155064 1.084012 2.148116 40 H 3.393804 3.871542 3.392017 2.143657 1.083586 41 H 8.256253 9.047614 8.679477 7.423622 6.446571 42 H 11.903480 12.899074 12.741033 11.554584 10.439810 43 H 11.018206 12.176890 12.292369 11.266035 10.008240 44 H 7.000120 8.154176 8.478710 7.726779 6.501469 45 H 5.336870 6.428478 6.730386 6.030566 4.854805 46 H 6.465622 7.451445 7.321034 6.159131 4.928316 47 H 6.815416 7.970561 8.111151 7.135665 5.820591 48 H 7.845771 8.947521 8.940209 7.825691 6.543627 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406051 1.385571 0.000000 29 C 2.823995 2.428307 1.385233 0.000000 30 C 2.442499 2.786103 2.381920 1.390373 0.000000 31 C 1.394708 2.379136 2.721585 2.393543 1.384112 32 H 5.588958 5.528961 6.322417 7.096207 7.144088 33 H 3.023835 3.480743 3.855840 3.864125 3.446786 34 H 3.197688 3.607125 4.991962 5.875988 5.636101 35 H 2.754843 4.036860 4.995682 5.051066 4.095109 36 H 7.296110 8.320873 9.608735 10.028338 9.201709 37 H 8.305279 9.125355 10.493510 11.128351 10.474033 38 H 10.022469 10.613230 11.997719 12.816765 12.340948 39 H 8.154246 8.206726 9.497206 10.623144 10.590190 40 H 5.914933 6.162778 7.507606 8.508309 8.336465 41 H 2.145052 1.081632 2.146787 3.402984 3.867628 42 H 3.906952 3.403543 2.146327 1.083170 2.163018 43 H 3.409396 3.869065 3.378797 2.163071 1.083479 44 H 2.742153 3.978682 4.912176 4.969560 4.043633 45 H 3.460860 4.470155 5.690315 6.118103 5.425922 46 H 3.332956 3.680879 4.777341 5.484280 5.256227 47 H 4.013248 4.746106 5.673306 5.998692 5.435534 48 H 2.670736 3.206778 3.962153 4.280330 3.887606 31 32 33 34 35 31 C 0.000000 32 H 6.439327 0.000000 33 H 2.994018 4.160186 0.000000 34 H 4.436749 4.953856 4.880554 0.000000 35 H 2.819317 7.125992 4.743019 3.509946 0.000000 36 H 7.838037 8.775877 8.548797 5.263584 5.209432 37 H 9.094847 8.332808 9.211997 5.639240 6.803560 38 H 10.992840 9.053485 10.825969 7.014330 8.929194 39 H 9.440682 7.361269 9.436644 5.011212 8.075692 40 H 7.137062 6.476580 7.538200 2.776265 5.624069 41 H 3.366581 5.174967 4.046859 3.163908 4.519910 42 H 3.386850 7.860306 4.626288 6.928840 6.059060 43 H 2.134961 7.939494 3.984750 6.557968 4.567241 44 H 2.809903 5.157830 2.720541 3.624597 2.575007 45 H 4.109271 4.588656 3.806995 2.528577 3.066309 46 H 4.263235 7.366594 6.151133 2.671137 3.060890 47 H 4.439921 8.572640 6.761838 3.919043 2.516862 48 H 3.085705 7.837891 5.633264 3.762677 2.474325 36 37 38 39 40 36 H 0.000000 37 H 2.338293 0.000000 38 H 4.727937 2.459892 0.000000 39 H 6.287889 4.955366 4.299536 0.000000 40 H 4.742971 4.295673 4.955476 2.474563 0.000000 41 H 8.228314 8.801257 10.084775 7.368825 5.484613 42 H 11.092439 12.211490 13.888507 11.603224 9.530780 43 H 9.706912 11.113064 13.084258 11.548880 9.251671 44 H 5.989992 6.998908 8.950026 8.253421 6.083002 45 H 4.825414 5.436133 7.239966 6.608431 4.564029 46 H 5.823894 6.904155 8.479704 6.379532 4.038235 47 H 5.396286 7.008758 8.906557 7.545414 5.146827 48 H 6.716036 8.127200 9.939001 8.087321 5.699846 41 42 43 44 45 41 H 0.000000 42 H 4.287196 0.000000 43 H 4.950661 2.521029 0.000000 44 H 4.460379 5.966018 4.524075 0.000000 45 H 4.538984 7.172973 6.080354 1.773368 0.000000 46 H 3.519494 6.445591 6.091299 4.761687 4.401869 47 H 4.914005 6.919811 6.017088 4.919034 4.847807 48 H 3.562774 5.182913 4.587384 4.429204 4.751784 46 47 48 46 H 0.000000 47 H 1.776672 0.000000 48 H 1.773575 1.771994 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327602 0.0729494 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5769135476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5344628719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000104 0.000024 -0.000028 Rot= 1.000000 -0.000001 -0.000002 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3662 3513. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3670 3483. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000468 0.000001800 0.000001805 2 9 0.000001733 0.000001786 0.000000648 3 9 0.000000279 0.000001893 0.000000262 4 8 0.000000228 -0.000001068 0.000001350 5 7 -0.000002990 -0.000002568 0.000001384 6 7 0.000000840 -0.000000256 0.000000448 7 7 0.000000342 -0.000000709 0.000001340 8 7 0.000001934 0.000000879 0.000000923 9 7 0.000002219 -0.000004180 0.000000940 10 6 0.000000970 -0.000000549 -0.000002560 11 6 0.000003769 0.000002194 0.000002517 12 6 0.000001942 -0.000001218 -0.000000971 13 6 0.000000298 0.000000523 0.000001888 14 6 -0.000000862 0.000000782 0.000000162 15 6 -0.000000147 0.000001772 0.000000100 16 6 0.000000359 -0.000004096 -0.000000946 17 6 -0.000000235 -0.000000284 -0.000002013 18 6 -0.000001161 -0.000000392 0.000000355 19 6 -0.000005232 0.000002499 -0.000005864 20 6 -0.000000451 0.000000901 -0.000000563 21 6 -0.000001133 -0.000000780 -0.000001611 22 6 0.000004506 -0.000002075 -0.000000654 23 6 -0.000000243 -0.000002401 0.000000611 24 6 0.000000257 -0.000001946 0.000001696 25 6 0.000000682 -0.000000373 -0.000000701 26 6 -0.000001109 0.000001512 -0.000001524 27 6 0.000001051 0.000000730 0.000000337 28 6 0.000000147 -0.000001829 0.000001664 29 6 -0.000002279 0.000002960 0.000000723 30 6 0.000000332 0.000000971 0.000000707 31 6 -0.000001768 0.000000540 0.000000488 32 1 0.000000504 -0.000000129 0.000001095 33 1 0.000000321 0.000000175 -0.000000176 34 1 -0.000000535 0.000000085 -0.000001163 35 1 0.000000567 0.000000973 -0.000000619 36 1 -0.000000016 -0.000000560 0.000000241 37 1 0.000000180 -0.000001364 -0.000000687 38 1 -0.000000018 -0.000001883 -0.000001491 39 1 -0.000001465 -0.000000950 -0.000000600 40 1 -0.000000935 -0.000000639 -0.000000871 41 1 -0.000000475 0.000000535 0.000000057 42 1 -0.000000084 0.000001251 -0.000000155 43 1 0.000000149 0.000001492 0.000001060 44 1 -0.000001558 0.000002017 -0.000000645 45 1 0.000000726 -0.000000729 0.000000361 46 1 0.000000120 0.000000566 -0.000000049 47 1 -0.000001020 0.000000644 0.000000190 48 1 -0.000000273 0.000001499 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000001500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004279 RMS 0.000000789 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 DE= -1.23D-09 DEPred=-2.16D-09 R= 5.69D-01 Trust test= 5.69D-01 RLast= 4.82D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 ITU= 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00118 0.00222 0.00290 0.00362 0.00574 Eigenvalues --- 0.00727 0.00775 0.00859 0.01322 0.01415 Eigenvalues --- 0.01460 0.01611 0.01740 0.01839 0.01912 Eigenvalues --- 0.02007 0.02027 0.02080 0.02090 0.02160 Eigenvalues --- 0.02170 0.02185 0.02209 0.02245 0.02269 Eigenvalues --- 0.02325 0.02367 0.02440 0.02481 0.02538 Eigenvalues --- 0.02684 0.03129 0.03305 0.03506 0.03939 Eigenvalues --- 0.04540 0.04599 0.04751 0.05043 0.05194 Eigenvalues --- 0.05423 0.05560 0.05661 0.06415 0.06950 Eigenvalues --- 0.07337 0.07956 0.08395 0.08555 0.10607 Eigenvalues --- 0.12266 0.12932 0.13342 0.14044 0.14365 Eigenvalues --- 0.14501 0.15146 0.15269 0.15405 0.15562 Eigenvalues --- 0.15715 0.15846 0.15986 0.16056 0.16565 Eigenvalues --- 0.17281 0.18072 0.18607 0.19376 0.19576 Eigenvalues --- 0.20623 0.21263 0.21598 0.21744 0.22066 Eigenvalues --- 0.22513 0.22817 0.23191 0.23458 0.23601 Eigenvalues --- 0.24392 0.24758 0.25218 0.26005 0.26809 Eigenvalues --- 0.27088 0.28221 0.28629 0.29391 0.30180 Eigenvalues --- 0.31745 0.32253 0.32823 0.33211 0.34197 Eigenvalues --- 0.34349 0.34465 0.34565 0.34931 0.35105 Eigenvalues --- 0.35384 0.35457 0.35507 0.35592 0.35603 Eigenvalues --- 0.35741 0.36065 0.36190 0.36254 0.36618 Eigenvalues --- 0.37254 0.37475 0.38537 0.39153 0.41094 Eigenvalues --- 0.42347 0.42947 0.43686 0.43995 0.44562 Eigenvalues --- 0.45180 0.45963 0.46945 0.47128 0.47694 Eigenvalues --- 0.48182 0.48879 0.49390 0.50322 0.50959 Eigenvalues --- 0.52004 0.52424 0.52706 0.54422 0.58396 Eigenvalues --- 0.61437 0.64853 1.26762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 133 132 131 130 129 RFO step: Lambda=-3.36871214D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06192 0.03874 0.00823 0.00621 0.88491 Iteration 1 RMS(Cart)= 0.00003227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83773 R7 2.55477 0.00000 0.00000 -0.00001 0.00000 2.55476 R8 2.54330 0.00000 0.00000 0.00000 0.00001 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 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-0.00002 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.345041D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989271 7.925970 6.668470 2 9 0 -2.028047 10.802600 2.837248 3 9 0 2.391081 9.503350 -0.018404 4 8 0 1.075318 8.397801 4.446938 5 7 0 1.120125 11.156081 5.091833 6 7 0 2.129763 10.893289 5.951637 7 7 0 2.734094 12.507317 4.485916 8 7 0 -0.506309 7.357940 6.483821 9 7 0 3.780752 4.283795 11.991815 10 6 0 3.069026 11.728089 5.548344 11 6 0 1.502012 12.113257 4.226202 12 6 0 -0.106730 10.393199 5.136837 13 6 0 -0.065829 9.168223 4.182025 14 6 0 -1.361365 8.310765 4.364331 15 6 0 -1.360455 7.093214 3.428886 16 6 0 -1.492522 7.854240 5.793700 17 6 0 -2.206009 7.240246 8.036254 18 6 0 -0.887191 7.011818 7.763678 19 6 0 2.993705 4.748751 11.278634 20 6 0 0.112508 6.436676 8.682814 21 6 0 -0.104878 6.412649 10.065324 22 6 0 0.834199 5.857655 10.919682 23 6 0 2.016729 5.323013 10.396609 24 6 0 2.249609 5.351229 9.017776 25 6 0 1.301572 5.905038 8.171578 26 6 0 0.050736 9.656773 2.740819 27 6 0 1.176486 9.341418 1.982432 28 6 0 1.295333 9.822003 0.688323 29 6 0 0.327076 10.619265 0.100336 30 6 0 -0.801603 10.940748 0.845900 31 6 0 -0.918354 10.458451 2.138000 32 1 0 4.028742 11.781498 6.041961 33 1 0 0.858120 12.485207 3.442137 34 1 0 0.938897 7.978451 5.313690 35 1 0 -2.220429 8.942555 4.126730 36 1 0 -2.753916 7.027453 8.941909 37 1 0 -1.005991 6.846995 10.484593 38 1 0 0.661435 5.844298 11.989703 39 1 0 3.167953 4.938761 8.615792 40 1 0 1.476308 5.924303 7.102347 41 1 0 1.956683 8.728651 2.413405 42 1 0 0.456255 10.978400 -0.913368 43 1 0 -1.590898 11.560737 0.437793 44 1 0 -0.943715 11.046075 4.885625 45 1 0 -0.221437 10.056422 6.167723 46 1 0 -0.473937 6.482386 3.610629 47 1 0 -2.250558 6.482277 3.596871 48 1 0 -1.354436 7.413675 2.384663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886431 0.000000 3 F 8.726431 5.419547 0.000000 4 O 4.656041 4.243234 4.784637 0.000000 5 N 5.459537 3.888328 5.519182 2.833020 0.000000 6 N 5.960146 5.195674 6.135275 3.098940 1.351921 7 N 7.649130 5.319977 5.424977 4.431837 2.190404 8 N 2.553792 5.242029 7.434822 2.780602 4.359908 9 N 9.350757 12.650812 13.168914 9.009416 10.095395 10 C 7.239734 5.846941 6.033055 4.034697 2.081780 11 C 6.608304 4.013519 5.061496 3.746386 1.345861 12 C 4.091719 3.024430 5.797189 2.419672 1.445403 13 C 4.033872 2.886159 4.877737 1.402122 2.487130 14 C 2.847316 2.997614 5.891644 2.439636 3.844851 15 C 3.720407 3.815136 5.636186 2.944719 5.042377 16 C 1.735116 4.209539 7.182094 2.950089 4.268570 17 C 1.718880 6.304894 9.546328 4.999022 5.921701 18 C 2.540451 6.319912 8.804294 4.095504 5.323813 19 C 8.194165 11.537940 12.271610 7.979213 9.101685 20 C 3.987055 7.603545 9.503030 4.766094 6.015249 21 C 4.706217 8.672676 10.838072 6.074533 6.981145 22 C 6.080267 9.898013 11.634289 6.957506 7.881553 23 C 6.762724 10.174970 11.228885 6.763073 7.935315 24 C 6.292407 9.285187 9.945485 5.617216 7.098244 25 C 4.975423 7.970417 9.011697 4.487539 6.090255 26 C 5.259635 2.375617 3.621335 2.354914 2.986434 27 C 6.427751 3.624196 2.346232 2.640917 3.600632 28 C 7.597035 4.077292 1.342261 4.025413 4.604494 29 C 7.835330 3.615371 2.349357 4.938393 5.082533 30 C 6.912099 2.342802 3.606433 4.791335 4.665550 31 C 5.588141 1.356026 4.063823 3.681332 3.656121 32 H 8.031819 6.921931 6.678317 4.766153 3.123130 33 H 6.782204 3.395146 4.818380 4.214699 2.134647 34 H 4.155561 4.786579 5.732834 0.972483 3.190517 35 H 2.843415 2.271462 6.225965 3.355777 4.121944 36 H 2.455860 7.214257 10.624889 6.061819 6.846667 37 H 4.434003 8.670254 11.353822 6.571919 7.222912 38 H 6.780599 10.751070 12.671818 7.974019 8.718145 39 H 7.115257 9.735224 9.797364 5.807187 7.434175 40 H 4.912873 7.366773 8.021937 3.651052 5.616096 41 H 6.573610 4.512093 2.588929 2.240876 3.710286 42 H 8.869794 4.502198 2.592351 5.981272 6.044397 43 H 7.347675 2.554067 4.505231 5.760740 5.401248 44 H 4.134960 2.330430 6.127835 3.358913 2.077031 45 H 3.528524 3.861694 6.737901 2.719136 2.041220 46 H 4.214408 4.655923 5.523081 2.601618 5.155426 47 H 3.473423 4.392235 6.613766 3.931069 5.953223 48 H 4.613690 3.484738 4.916337 3.335444 5.240021 6 7 8 9 10 6 N 0.000000 7 N 2.262441 0.000000 8 N 4.441935 6.403743 0.000000 9 N 9.104664 11.183037 7.626746 0.000000 10 C 1.319754 1.359458 5.723316 9.871291 0.000000 11 C 2.204432 1.319379 5.634115 11.260456 2.086131 12 C 2.432261 3.600483 3.344672 9.971361 3.469394 13 C 3.305753 4.368233 2.961320 9.982317 4.271657 14 C 4.623521 5.865033 2.476133 10.041731 5.719122 15 C 5.743384 6.869873 3.183123 10.375384 6.752368 16 C 4.730931 6.420724 1.301998 8.886626 5.989542 17 C 6.040634 8.046834 2.304968 7.760694 7.359104 18 C 5.239400 7.352410 1.379458 6.863596 6.542367 19 C 8.177935 10.315219 6.484458 1.159420 9.030672 20 C 5.602682 7.831944 2.463175 5.388914 6.823851 21 C 6.480136 8.736963 3.725840 4.831305 7.663594 22 C 7.191492 9.445683 4.870798 3.508373 8.264848 23 C 7.127308 9.330869 5.080999 2.595464 8.101728 24 C 6.334824 8.484225 4.247693 3.511228 7.305665 25 C 5.522381 7.695863 2.868428 4.834146 6.626702 26 C 4.020035 4.286185 4.427753 11.329732 4.613309 27 C 4.367107 4.326256 5.198893 11.513014 4.689737 28 C 5.435660 4.868537 6.550216 12.830354 5.513524 29 C 6.128825 5.347129 7.216624 13.909469 6.199078 30 C 5.887590 5.310839 6.686544 13.767513 6.141226 31 C 4.901422 4.801140 5.354355 12.542155 5.398299 32 H 2.098379 2.150395 6.350575 9.574853 1.080540 33 H 3.232471 2.146915 6.115748 12.202538 3.146020 34 H 3.212697 4.941515 1.960322 8.143953 4.318831 35 H 5.104881 6.114232 3.317392 10.935162 6.144795 36 H 6.909177 8.944441 3.347111 7.715664 8.216989 37 H 6.837627 9.056026 4.064102 5.635123 8.049683 38 H 8.006656 10.246880 5.828333 3.487881 9.050226 39 H 6.605449 8.632910 4.888550 3.493141 7.450772 40 H 5.142174 7.194706 2.523620 5.648772 6.215754 41 H 4.151470 4.379268 4.951108 10.715872 4.479038 42 H 7.066553 6.056271 8.291723 14.913543 7.010159 43 H 6.685154 5.999073 7.442735 14.673239 6.918138 44 H 3.256685 3.977597 4.043253 10.887927 4.123885 45 H 2.505032 4.191721 2.731827 9.124735 3.742359 46 H 5.631663 6.881670 3.003810 9.653002 6.620024 47 H 6.647493 7.870087 3.484777 10.568118 7.721707 48 H 6.080350 6.861234 4.186350 11.334181 6.941906 11 12 13 14 15 11 C 0.000000 12 C 2.525056 0.000000 13 C 3.336660 1.553674 0.000000 14 C 4.762033 2.550962 1.564252 0.000000 15 C 5.833547 3.921584 2.559090 1.535411 0.000000 16 C 5.437234 2.966175 2.521805 1.506225 2.487759 17 C 7.211945 4.770188 4.811709 3.916944 4.686621 18 C 6.651820 4.352372 4.260629 3.669831 4.361310 19 C 10.305236 8.899110 8.902491 8.914155 9.277594 20 C 7.349536 5.317527 5.267851 4.932931 5.495854 21 C 8.317113 6.335200 6.496762 6.138642 6.788368 22 C 9.185924 7.409304 7.560815 7.335589 7.902856 23 C 9.189465 7.607960 7.598931 7.531703 7.942805 24 C 8.321244 6.784945 6.581427 6.591853 6.877700 25 C 7.358543 5.597907 5.332420 5.232006 5.566981 26 C 3.216657 2.511577 1.526218 2.538022 3.006115 27 C 3.581000 3.564149 2.532104 3.629928 3.685475 28 C 4.220089 4.699077 3.806067 4.780682 4.691502 29 C 4.542605 5.060202 4.349722 5.134361 5.134204 30 C 4.255334 4.381187 3.848758 4.428262 4.667725 31 C 3.599604 3.107413 2.563109 3.124958 3.631345 32 H 3.129122 4.455194 5.201354 6.626740 7.606025 33 H 1.080603 2.859972 3.521859 4.816899 5.830595 34 H 4.312349 2.637351 1.925019 2.510561 3.102120 35 H 4.890789 2.755432 2.167091 1.092522 2.155598 36 H 8.137335 5.728386 5.870708 4.953818 5.686781 37 H 8.555178 6.479408 6.781915 6.302898 7.068895 38 H 10.013909 8.261014 8.516879 8.265681 8.884560 39 H 8.574220 7.251039 6.928491 7.068242 7.214717 40 H 6.824663 5.132277 4.629199 4.609156 4.786219 41 H 3.866332 3.800721 2.722462 3.871716 3.835266 42 H 5.366255 6.104457 5.432526 6.186608 6.103301 43 H 4.921729 5.064279 4.697790 5.102226 5.381311 44 H 2.748691 1.090825 2.189078 2.815689 4.233305 45 H 3.312152 1.090551 2.180850 2.756624 4.192755 46 H 5.999168 4.214096 2.776106 2.167616 1.091813 47 H 6.796012 4.718348 3.511375 2.173253 1.092587 48 H 5.799710 4.243677 2.823023 2.173454 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432098 0.000000 18 C 2.226413 1.365927 0.000000 19 C 7.736588 6.614953 5.704187 0.000000 20 C 3.596191 2.537574 1.474787 4.229500 0.000000 21 C 4.717045 3.035917 2.503715 3.720470 1.399703 22 C 5.972911 4.412321 3.775664 2.453973 2.420678 23 C 6.317335 5.203707 4.268154 1.436046 2.793456 24 C 5.537443 4.938046 3.764284 2.455227 2.420247 25 C 4.154595 3.755558 2.486369 3.722111 1.399240 26 C 3.866632 6.242926 5.753659 10.278328 6.758708 27 C 4.884779 7.246030 6.565714 10.526834 7.380020 28 C 6.140773 8.539142 7.919672 11.864950 8.761929 29 C 6.585643 8.989610 8.556572 12.904580 9.549818 30 C 5.872361 8.207756 7.956096 12.711692 9.085124 31 C 4.525011 6.841367 6.597613 11.465429 7.750609 32 H 6.780070 7.966950 7.062617 8.829132 7.132890 33 H 5.700983 7.616062 7.188867 11.217136 8.037746 34 H 2.481458 4.224657 3.204905 7.087577 3.796180 35 H 2.119685 4.264087 4.328124 9.794126 5.699116 36 H 3.490833 1.079674 2.207518 6.609683 2.938117 37 H 4.822420 2.754824 2.728491 4.585923 2.160049 38 H 6.860747 5.079435 4.649799 2.673075 3.404078 39 H 6.179340 5.874705 4.633342 2.675293 3.403525 40 H 3.775072 4.020366 2.684432 4.596280 2.149500 41 H 4.907953 7.152607 6.297663 9.772784 6.925289 42 H 7.651331 10.057692 9.634819 13.924514 10.622247 43 H 6.514103 8.762512 8.651963 13.599470 9.855860 44 H 3.363569 5.099429 4.955967 9.799496 6.064718 45 H 2.570049 3.919283 3.501416 8.039274 4.420380 46 H 2.772237 4.812544 4.207005 8.592341 5.106179 47 H 2.698696 4.503845 4.416046 9.461337 5.608295 48 H 3.440159 5.718018 5.414204 10.252359 6.540119 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399222 0.000000 24 C 2.787038 2.424273 1.398646 0.000000 25 C 2.412891 2.787966 2.408519 1.386192 0.000000 26 C 8.012298 9.052121 9.014306 7.922937 6.718128 27 C 8.692107 9.598343 9.362263 8.158999 7.080247 28 C 10.075338 10.982231 10.724371 9.501486 8.446406 29 C 10.825119 11.831667 11.701216 10.534186 9.397795 30 C 10.294993 11.401524 11.433197 10.360124 9.134949 31 C 8.937154 10.067606 10.158349 9.135153 7.878180 32 H 7.880279 8.311990 8.045072 7.305419 6.819495 33 H 9.037141 9.991931 10.050078 9.160657 8.115596 34 H 5.110697 5.994654 5.835164 4.726575 3.549380 35 H 6.792854 8.061734 8.388443 7.536656 6.163749 36 H 2.942353 4.260819 5.270704 5.277380 4.277874 37 H 1.084641 2.134102 3.386310 3.871408 3.400318 38 H 2.147905 1.083961 2.155576 3.405550 3.871891 39 H 3.871035 3.405684 2.155059 1.084010 2.148114 40 H 3.393798 3.871536 3.392015 2.143659 1.083587 41 H 8.256256 9.047615 8.679489 7.423645 6.446590 42 H 11.903471 12.899067 12.741039 11.554600 10.439819 43 H 11.018186 12.176873 12.292363 11.266037 10.008235 44 H 7.000111 8.154172 8.478715 7.726788 6.501466 45 H 5.336849 6.428462 6.730381 6.030565 4.854790 46 H 6.465613 7.451427 7.321003 6.159095 4.928288 47 H 6.815400 7.970536 8.111108 7.135614 5.820548 48 H 7.845763 8.947506 8.940184 7.825663 6.543604 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823988 2.428307 1.385236 0.000000 30 C 2.442497 2.786108 2.381924 1.390372 0.000000 31 C 1.394710 2.379143 2.721588 2.393540 1.384111 32 H 5.588965 5.528936 6.322388 7.096198 7.144099 33 H 3.023864 3.480733 3.855814 3.864115 3.446807 34 H 3.197696 3.607133 4.991969 5.875993 5.636106 35 H 2.754821 4.036847 4.995663 5.051038 4.095081 36 H 7.296088 8.320866 9.608726 10.028313 9.201672 37 H 8.305273 9.125355 10.493507 11.128338 10.474016 38 H 10.022463 10.613228 11.997715 12.816753 12.340933 39 H 8.154261 8.206753 9.497237 10.623168 10.590205 40 H 5.914939 6.162800 7.507631 8.508323 8.336470 41 H 2.145052 1.081633 2.146790 3.402988 3.867633 42 H 3.906946 3.403542 2.146327 1.083171 2.163018 43 H 3.409395 3.869070 3.378800 2.163070 1.083478 44 H 2.742132 3.978648 4.912131 4.969514 4.043596 45 H 3.460848 4.470132 5.690287 6.118076 5.425903 46 H 3.332953 3.680895 4.777367 5.484300 5.256242 47 H 4.013253 4.746128 5.673338 5.998719 5.435557 48 H 2.670738 3.206797 3.962183 4.280356 3.887629 31 32 33 34 35 31 C 0.000000 32 H 6.439342 0.000000 33 H 2.994056 4.160185 0.000000 34 H 4.436755 4.953857 4.880583 0.000000 35 H 2.819288 7.125998 4.743048 3.509944 0.000000 36 H 7.837998 8.775824 8.548764 5.263576 5.209431 37 H 9.094829 8.332757 9.211978 5.639239 6.803577 38 H 10.992825 9.053438 10.825952 7.014324 8.929204 39 H 9.440693 7.361292 9.436677 5.011216 8.075686 40 H 7.137062 6.476579 7.538219 2.776261 5.624056 41 H 3.366585 5.174913 4.046831 3.163913 4.519901 42 H 3.386848 7.860295 4.626271 6.928845 6.059033 43 H 2.134960 7.939508 3.984773 6.557973 4.567214 44 H 2.809874 5.157838 2.720545 3.624608 2.575017 45 H 4.109257 4.588652 3.807001 2.528579 3.066320 46 H 4.263242 7.366552 6.151148 2.671090 3.060886 47 H 4.439936 8.572621 6.761877 3.919009 2.516869 48 H 3.085721 7.837877 5.633302 3.762651 2.474311 36 37 38 39 40 36 H 0.000000 37 H 2.338307 0.000000 38 H 4.727951 2.459891 0.000000 39 H 6.287887 4.955359 4.299524 0.000000 40 H 4.742966 4.295667 4.955469 2.474565 0.000000 41 H 8.228316 8.801259 10.084773 7.368857 5.484643 42 H 11.092415 12.211478 13.888497 11.603251 9.530797 43 H 9.706868 11.113041 13.084239 11.548892 9.251671 44 H 5.989957 6.998900 8.950023 8.253438 6.083002 45 H 4.825371 5.436112 7.239952 6.608439 4.564019 46 H 5.823912 6.904159 8.479688 6.379482 4.038193 47 H 5.396297 7.008758 8.906534 7.545348 5.146769 48 H 6.716040 8.127202 9.938987 8.087284 5.699814 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521028 0.000000 44 H 4.460341 5.965972 4.524040 0.000000 45 H 4.538953 7.172946 6.080336 1.773379 0.000000 46 H 3.519512 6.445614 6.091317 4.761676 4.401842 47 H 4.914028 6.919842 6.017116 4.919042 4.847796 48 H 3.562793 5.182941 4.587412 4.429202 4.751772 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.772000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327618 0.0729495 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5795032915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5370525693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000015 0.000020 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.35D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2411 71. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000001107 -0.000000114 0.000000933 2 9 0.000000126 0.000001070 0.000000815 3 9 0.000000706 0.000000487 -0.000000869 4 8 -0.000001100 -0.000000155 0.000001161 5 7 -0.000001425 -0.000000477 -0.000000085 6 7 0.000003363 -0.000000969 0.000000731 7 7 0.000000729 -0.000003055 -0.000000305 8 7 -0.000000044 0.000000743 -0.000002730 9 7 -0.000000146 -0.000002150 -0.000001084 10 6 0.000000673 0.000000800 0.000002631 11 6 -0.000001751 0.000001676 0.000000715 12 6 -0.000000634 -0.000000333 -0.000000994 13 6 -0.000000752 0.000001545 0.000000417 14 6 0.000000053 0.000000748 -0.000000169 15 6 -0.000001363 0.000001018 0.000000064 16 6 0.000000073 0.000000210 0.000000401 17 6 -0.000001747 -0.000000115 0.000000171 18 6 -0.000000623 0.000000103 0.000000090 19 6 0.000000368 -0.000001715 -0.000001028 20 6 -0.000000517 -0.000000794 -0.000000060 21 6 -0.000000079 -0.000000157 0.000000961 22 6 -0.000001158 -0.000001077 -0.000000015 23 6 0.000000078 -0.000001729 -0.000000104 24 6 -0.000000778 -0.000000419 -0.000002345 25 6 0.000001691 -0.000002203 -0.000001855 26 6 0.000000659 0.000001027 -0.000000438 27 6 -0.000000845 0.000000900 0.000000575 28 6 -0.000001072 0.000001086 0.000001276 29 6 0.000000156 0.000001625 -0.000000301 30 6 -0.000000027 0.000001011 0.000000823 31 6 0.000001501 -0.000000318 0.000001284 32 1 0.000000426 -0.000000754 0.000000181 33 1 0.000001084 0.000000060 0.000000941 34 1 0.000000001 0.000000736 -0.000001927 35 1 0.000000756 0.000000198 0.000000963 36 1 0.000000134 -0.000000536 0.000000683 37 1 -0.000000193 -0.000001088 -0.000000427 38 1 -0.000000174 -0.000001547 -0.000000635 39 1 -0.000000006 -0.000001289 -0.000001328 40 1 -0.000000376 -0.000000399 -0.000000376 41 1 -0.000000498 0.000000487 -0.000000359 42 1 -0.000000151 0.000001421 0.000000344 43 1 -0.000000238 0.000001628 0.000000738 44 1 0.000001616 -0.000000196 0.000001088 45 1 0.000000611 0.000000735 0.000000381 46 1 0.000000005 0.000000057 -0.000000351 47 1 0.000000260 0.000001388 -0.000000641 48 1 -0.000000481 0.000000828 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003363 RMS 0.000001020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002770 RMS 0.000000564 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 DE= -3.91D-10 DEPred=-5.35D-10 R= 7.32D-01 Trust test= 7.32D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 ITU= 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00169 0.00289 0.00376 0.00431 0.00645 Eigenvalues --- 0.00743 0.00830 0.00913 0.01389 0.01508 Eigenvalues --- 0.01542 0.01637 0.01825 0.01882 0.01996 Eigenvalues --- 0.02037 0.02068 0.02109 0.02152 0.02166 Eigenvalues --- 0.02177 0.02209 0.02243 0.02249 0.02306 Eigenvalues --- 0.02363 0.02408 0.02528 0.02572 0.02619 Eigenvalues --- 0.02733 0.03236 0.03496 0.04008 0.04415 Eigenvalues --- 0.04686 0.04785 0.05116 0.05177 0.05357 Eigenvalues --- 0.05449 0.05593 0.06357 0.06643 0.07165 Eigenvalues --- 0.07418 0.07996 0.08562 0.08652 0.10950 Eigenvalues --- 0.12677 0.13402 0.13663 0.14087 0.14531 Eigenvalues --- 0.14740 0.15165 0.15381 0.15471 0.15701 Eigenvalues --- 0.15803 0.15831 0.16003 0.16269 0.16705 Eigenvalues --- 0.18057 0.18652 0.18773 0.19704 0.20258 Eigenvalues --- 0.20787 0.21519 0.21707 0.21874 0.22091 Eigenvalues --- 0.22567 0.23078 0.23185 0.23579 0.23838 Eigenvalues --- 0.24485 0.24796 0.25539 0.26783 0.26919 Eigenvalues --- 0.27359 0.28609 0.29538 0.29806 0.30468 Eigenvalues --- 0.32355 0.32979 0.33535 0.33713 0.34236 Eigenvalues --- 0.34485 0.34533 0.34580 0.35130 0.35258 Eigenvalues --- 0.35473 0.35515 0.35564 0.35658 0.35681 Eigenvalues --- 0.35871 0.36094 0.36215 0.36486 0.36678 Eigenvalues --- 0.37573 0.38211 0.39127 0.39522 0.41448 Eigenvalues --- 0.42484 0.42892 0.43664 0.44387 0.45001 Eigenvalues --- 0.45739 0.45948 0.47219 0.47444 0.48097 Eigenvalues --- 0.48943 0.49097 0.49501 0.50585 0.51453 Eigenvalues --- 0.52602 0.52993 0.53228 0.54363 0.58664 Eigenvalues --- 0.61353 0.65296 1.27023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 134 133 132 131 130 RFO step: Lambda=-1.57974070D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.63674 0.26589 0.08450 0.01190 0.00096 Iteration 1 RMS(Cart)= 0.00004309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83773 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00000 0.00000 0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13985 0.00000 -0.00001 0.00000 -0.00001 3.13985 D90 0.00181 0.00000 0.00000 0.00000 -0.00001 0.00181 D91 0.00831 0.00000 0.00000 0.00000 -0.00001 0.00831 D92 -3.12973 0.00000 0.00000 -0.00001 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02515 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00001 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10528 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 -0.00001 0.00001 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00001 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14110 0.00000 -0.00001 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 -0.00001 0.00001 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00001 -0.00001 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.031145D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989278 7.925930 6.668455 2 9 0 -2.028052 10.802615 2.837270 3 9 0 2.391042 9.503371 -0.018437 4 8 0 1.075312 8.397798 4.446915 5 7 0 1.120147 11.156050 5.091845 6 7 0 2.129781 10.893236 5.951652 7 7 0 2.734153 12.507232 4.485916 8 7 0 -0.506307 7.357941 6.483815 9 7 0 3.780758 4.283873 11.991859 10 6 0 3.069062 11.728013 5.548357 11 6 0 1.502059 12.113209 4.226207 12 6 0 -0.106723 10.393191 5.136838 13 6 0 -0.065834 9.168226 4.182017 14 6 0 -1.361367 8.310765 4.364325 15 6 0 -1.360459 7.093221 3.428873 16 6 0 -1.492522 7.854231 5.793692 17 6 0 -2.206018 7.240205 8.036238 18 6 0 -0.887193 7.011804 7.763669 19 6 0 2.993712 4.748815 11.278668 20 6 0 0.112508 6.436676 8.682813 21 6 0 -0.104907 6.412623 10.065320 22 6 0 0.834170 5.857646 10.919689 23 6 0 2.016731 5.323053 10.396632 24 6 0 2.249638 5.351297 9.017802 25 6 0 1.301600 5.905082 8.171592 26 6 0 0.050726 9.656785 2.740814 27 6 0 1.176466 9.341432 1.982412 28 6 0 1.295303 9.822026 0.688305 29 6 0 0.327043 10.619296 0.100331 30 6 0 -0.801627 10.940776 0.845910 31 6 0 -0.918366 10.458470 2.138009 32 1 0 4.028779 11.781403 6.041972 33 1 0 0.858182 12.485164 3.442132 34 1 0 0.938900 7.978449 5.313666 35 1 0 -2.220432 8.942556 4.126735 36 1 0 -2.753924 7.027396 8.941891 37 1 0 -1.006046 6.846927 10.484575 38 1 0 0.661381 5.844264 11.989706 39 1 0 3.168005 4.938866 8.615831 40 1 0 1.476357 5.924370 7.102365 41 1 0 1.956664 8.728657 2.413370 42 1 0 0.456212 10.978436 -0.913372 43 1 0 -1.590927 11.560769 0.437816 44 1 0 -0.943691 11.046085 4.885628 45 1 0 -0.221440 10.056415 6.167723 46 1 0 -0.473946 6.482385 3.610618 47 1 0 -2.250566 6.482289 3.596844 48 1 0 -1.354429 7.413688 2.384652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886436 0.000000 3 F 8.726436 5.419547 0.000000 4 O 4.656049 4.243227 4.784642 0.000000 5 N 5.459555 3.888339 5.519194 2.833001 0.000000 6 N 5.960157 5.195687 6.135303 3.098927 1.351924 7 N 7.649149 5.319995 5.424951 4.431785 2.190402 8 N 2.553791 5.242020 7.434835 2.780608 4.359880 9 N 9.350753 12.650801 13.168966 9.009439 10.095338 10 C 7.239747 5.846958 6.033070 4.034667 2.081781 11 C 6.608327 4.013538 5.061477 3.746345 1.345861 12 C 4.091742 3.024425 5.797195 2.419668 1.445402 13 C 4.033881 2.886152 4.877742 1.402122 2.487123 14 C 2.847316 2.997613 5.891645 2.439632 3.844846 15 C 3.720396 3.815139 5.636180 2.944709 5.042366 16 C 1.735116 4.209536 7.182101 2.950093 4.268563 17 C 1.718879 6.304895 9.546342 4.999039 5.921710 18 C 2.540448 6.319906 8.804311 4.095517 5.323798 19 C 8.194162 11.537929 12.271658 7.979235 9.101630 20 C 3.987053 7.603539 9.503057 4.766113 6.015220 21 C 4.706207 8.672671 10.838110 6.074563 6.981139 22 C 6.080258 9.898007 11.634335 6.957538 7.881537 23 C 6.762721 10.174961 11.228928 6.763096 7.935268 24 C 6.292408 9.285175 9.945518 5.617225 7.098172 25 C 4.975427 7.970408 9.011722 4.487545 6.090191 26 C 5.259644 2.375615 3.621336 2.354911 2.986437 27 C 6.427758 3.624193 2.346234 2.640919 3.600636 28 C 7.597039 4.077290 1.342263 4.025415 4.604505 29 C 7.835334 3.615372 2.349358 4.938395 5.082552 30 C 6.912101 2.342802 3.606434 4.791333 4.665568 31 C 5.588146 1.356026 4.063822 3.681327 3.656132 32 H 8.031829 6.921947 6.678336 4.766126 3.123132 33 H 6.782235 3.395169 4.818328 4.214652 2.134648 34 H 4.155574 4.786570 5.732837 0.972481 3.190485 35 H 2.843413 2.271464 6.225965 3.355772 4.121948 36 H 2.455863 7.214261 10.624904 6.061837 6.846682 37 H 4.433985 8.670250 11.353861 6.571955 7.222933 38 H 6.780587 10.751065 12.671870 7.974057 8.718143 39 H 7.115262 9.735211 9.797395 5.807189 7.434082 40 H 4.912882 7.366763 8.021952 3.651041 5.616008 41 H 6.573619 4.512090 2.588929 2.240882 3.710287 42 H 8.869797 4.502199 2.592353 5.981275 6.044418 43 H 7.347673 2.554066 4.505233 5.760736 5.401269 44 H 4.135005 2.330426 6.127827 3.358909 2.077028 45 H 3.528545 3.861681 6.737914 2.719146 2.041216 46 H 4.214390 4.655932 5.523092 2.601615 5.155415 47 H 3.473412 4.392230 6.613752 3.931064 5.953215 48 H 4.613685 3.484747 4.916316 3.335422 5.240009 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441898 6.403700 0.000000 9 N 9.104586 11.182942 7.626753 0.000000 10 C 1.319753 1.359458 5.723274 9.871193 0.000000 11 C 2.204434 1.319379 5.634083 11.260387 2.086134 12 C 2.432265 3.600478 3.344661 9.971338 3.469395 13 C 3.305752 4.368209 2.961321 9.982325 4.271647 14 C 4.623513 5.865015 2.476134 10.041742 5.719109 15 C 5.743370 6.869840 3.183131 10.375417 6.752345 16 C 4.730917 6.420707 1.301996 8.886631 5.989526 17 C 6.040635 8.046841 2.304972 7.760691 7.359105 18 C 5.239374 7.352383 1.379460 6.863598 6.542338 19 C 8.177859 10.315129 6.484465 1.159420 9.030578 20 C 5.602638 7.831898 2.463180 5.388915 6.823802 21 C 6.480122 8.736949 3.725846 4.831306 7.663576 22 C 7.191465 9.445654 4.870805 3.508374 8.264815 23 C 7.127241 9.330792 5.081006 2.595465 8.101647 24 C 6.334724 8.484112 4.247699 3.511230 7.305547 25 C 5.522290 7.695765 2.868435 4.834147 6.626598 26 C 4.020045 4.286165 4.427756 11.329747 4.613310 27 C 4.367124 4.326223 5.198903 11.513047 4.689738 28 C 5.435685 4.868518 6.550224 12.830391 5.513538 29 C 6.128855 5.347133 7.216632 13.909499 6.199105 30 C 5.887615 5.310854 6.686545 13.767526 6.141252 31 C 4.901438 4.801145 5.354353 12.542160 5.398313 32 H 2.098379 2.150394 6.350531 9.574739 1.080539 33 H 3.232474 2.146914 6.115723 12.202477 3.146021 34 H 3.212663 4.941455 1.960332 8.143974 4.318784 35 H 5.104882 6.114232 3.317387 10.935163 6.144796 36 H 6.909183 8.944457 3.347115 7.715653 8.216997 37 H 6.837646 9.056051 4.064106 5.635126 8.049705 38 H 8.006648 10.246873 5.828341 3.487885 9.050216 39 H 6.605322 8.632763 4.888557 3.493143 7.450618 40 H 5.142055 7.194577 2.523625 5.648774 6.215619 41 H 4.151483 4.379219 4.951122 10.715916 4.479029 42 H 7.066587 6.056281 8.291731 14.913576 7.010192 43 H 6.685182 5.999102 7.442732 14.673245 6.918171 44 H 3.256686 3.977595 4.043255 10.887904 4.123884 45 H 2.505033 4.191719 2.731817 9.124713 3.742359 46 H 5.631646 6.881630 3.003815 9.653038 6.619995 47 H 6.647482 7.870058 3.484797 10.568169 7.721688 48 H 6.080334 6.861196 4.186354 11.334210 6.941880 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336640 1.553672 0.000000 14 C 4.762023 2.550962 1.564251 0.000000 15 C 5.833526 3.921582 2.559087 1.535411 0.000000 16 C 5.437225 2.966179 2.521808 1.506225 2.487759 17 C 7.211957 4.770208 4.811722 3.916947 4.686617 18 C 6.651803 4.352373 4.260635 3.669833 4.361314 19 C 10.305170 8.899087 8.902498 8.914165 9.277625 20 C 7.349505 5.317520 5.267859 4.932936 5.495868 21 C 8.317106 6.335208 6.496778 6.138646 6.788376 22 C 9.185905 7.409306 7.560832 7.335596 7.902871 23 C 9.189410 7.607942 7.598939 7.531713 7.942831 24 C 8.321161 6.784911 6.581427 6.591863 6.877734 25 C 7.358470 5.597877 5.332419 5.232016 5.567011 26 C 3.216641 2.511577 1.526219 2.538024 3.006116 27 C 3.580973 3.564151 2.532108 3.629929 3.685471 28 C 4.220073 4.699080 3.806070 4.780682 4.691499 29 C 4.542608 5.060206 4.349726 5.134364 5.134205 30 C 4.255347 4.381187 3.848757 4.428262 4.667726 31 C 3.599609 3.107411 2.563105 3.124959 3.631347 32 H 3.129124 4.455196 5.201345 6.626726 7.605999 33 H 1.080602 2.859968 3.521834 4.816891 5.830574 34 H 4.312302 2.637342 1.925016 2.510560 3.102116 35 H 4.890794 2.755434 2.167088 1.092520 2.155598 36 H 8.137356 5.728410 5.870722 4.953823 5.686778 37 H 8.555202 6.479434 6.781937 6.302899 7.068889 38 H 10.013907 8.261025 8.516900 8.265687 8.884571 39 H 8.574111 7.250993 6.928486 7.068254 7.214760 40 H 6.824564 5.132232 4.629189 4.609167 4.786259 41 H 3.866295 3.800726 2.722468 3.871717 3.835258 42 H 5.366263 6.104462 5.432530 6.186611 6.103301 43 H 4.921753 5.064277 4.697787 5.102224 5.381312 44 H 2.748687 1.090823 2.189077 2.815703 4.233316 45 H 3.312149 1.090551 2.180853 2.756623 4.192754 46 H 5.999143 4.214096 2.776111 2.167618 1.091814 47 H 6.795995 4.718348 3.511372 2.173253 1.092585 48 H 5.799685 4.243671 2.823012 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736593 6.614950 5.704188 0.000000 20 C 3.596193 2.537574 1.474789 4.229500 0.000000 21 C 4.717045 3.035907 2.503715 3.720472 1.399704 22 C 5.972914 4.412313 3.775664 2.453975 2.420679 23 C 6.317339 5.203704 4.268155 1.436046 2.793456 24 C 5.537448 4.938047 3.764285 2.455228 2.420246 25 C 4.154601 3.755563 2.486373 3.722112 1.399242 26 C 3.866637 6.242937 5.753667 10.278341 6.758719 27 C 4.884785 7.246044 6.565728 10.526865 7.380040 28 C 6.140778 8.539154 7.919684 11.864984 8.761949 29 C 6.585648 8.989620 8.556583 12.904607 9.549834 30 C 5.872362 8.207761 7.956099 12.711704 9.085131 31 C 4.525012 6.841373 6.597615 11.465433 7.750612 32 H 6.780051 7.966948 7.062584 8.829023 7.132835 33 H 5.700980 7.616082 7.188857 11.217079 8.037722 34 H 2.481465 4.224678 3.204923 7.087597 3.796201 35 H 2.119682 4.264085 4.328119 9.794126 5.699114 36 H 3.490837 1.079674 2.207518 6.609673 2.938112 37 H 4.822417 2.754806 2.728487 4.585926 2.160049 38 H 6.860748 5.079423 4.649799 2.673079 3.404079 39 H 6.179348 5.874710 4.633345 2.675294 3.403526 40 H 3.775081 4.020376 2.684437 4.596281 2.149502 41 H 4.907961 7.152625 6.297682 9.772825 6.925316 42 H 7.651335 10.057701 9.634829 13.924544 10.622264 43 H 6.514101 8.762512 8.651961 13.599474 9.855861 44 H 3.363588 5.099464 4.955979 9.799475 6.064720 45 H 2.570051 3.919303 3.501418 8.039253 4.420375 46 H 2.772232 4.812533 4.207004 8.592374 5.106190 47 H 2.698703 4.503847 4.416062 9.461385 5.608323 48 H 3.440160 5.718017 5.414207 10.252385 6.540129 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012316 9.052141 9.014320 7.922943 6.718134 27 C 8.692136 9.598378 9.362292 8.159019 7.080262 28 C 10.075367 10.982266 10.724403 9.501510 8.446424 29 C 10.825141 11.831695 11.701241 10.534205 9.397810 30 C 10.295004 11.401538 11.433208 10.360131 9.134954 31 C 8.937161 10.067615 10.158354 9.135153 7.878180 32 H 7.880259 8.311952 8.044979 7.305284 6.819379 33 H 9.037140 9.991918 10.050031 9.160584 8.115533 34 H 5.110730 5.994687 5.835186 4.726583 3.549387 35 H 6.792849 8.061730 8.388442 7.536658 6.163751 36 H 2.942334 4.260800 5.270693 5.277377 4.277876 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871540 3.392017 2.143659 1.083586 41 H 8.256296 9.047660 8.679528 7.423672 6.446612 42 H 11.903494 12.899096 12.741066 11.554622 10.439836 43 H 11.018189 12.176878 12.292368 11.266039 10.008236 44 H 7.000124 8.154176 8.478700 7.726761 6.501446 45 H 5.336859 6.428465 6.730364 6.030532 4.854762 46 H 6.465619 7.451442 7.321032 6.159132 4.928319 47 H 6.815416 7.970561 8.111151 7.135669 5.820599 48 H 7.845769 8.947519 8.940207 7.825690 6.543627 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721586 2.393541 1.384112 32 H 5.588967 5.528940 6.322405 7.096227 7.144126 33 H 3.023832 3.480680 3.855767 3.864092 3.446806 34 H 3.197692 3.607134 4.991969 5.875994 5.636103 35 H 2.754824 4.036847 4.995663 5.051041 4.095082 36 H 7.296102 8.320882 9.608739 10.028324 9.201680 37 H 8.305294 9.125387 10.493537 11.128361 10.474027 38 H 10.022487 10.613267 11.997755 12.816784 12.340949 39 H 8.154264 8.206769 9.497259 10.623186 10.590211 40 H 5.914937 6.162805 7.507640 8.508333 8.336472 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742125 3.978640 4.912121 4.969505 4.043587 45 H 3.460850 4.470142 5.690295 6.118081 5.425901 46 H 3.332965 3.680906 4.777379 5.484317 5.256257 47 H 4.013248 4.746119 5.673326 5.998708 5.435546 48 H 2.670730 3.206778 3.962166 4.280350 3.887630 31 32 33 34 35 31 C 0.000000 32 H 6.439358 0.000000 33 H 2.994052 4.160185 0.000000 34 H 4.436748 4.953811 4.880536 0.000000 35 H 2.819291 7.125996 4.743059 3.509941 0.000000 36 H 7.838007 8.775829 8.548794 5.263598 5.209432 37 H 9.094839 8.332781 9.212006 5.639278 6.803567 38 H 10.992836 9.053427 10.825955 7.014362 8.929199 39 H 9.440690 7.361114 9.436581 5.011215 8.075690 40 H 7.137058 6.476429 7.538134 2.776247 5.624062 41 H 3.366582 5.174908 4.046772 3.163917 4.519900 42 H 3.386850 7.860331 4.626254 6.928846 6.059035 43 H 2.134960 7.939543 3.984790 6.557968 4.567213 44 H 2.809866 5.157838 2.720546 3.624604 2.575038 45 H 4.109251 4.588655 3.806999 2.528585 3.066314 46 H 4.263254 7.366519 6.151122 2.671088 3.060887 47 H 4.439929 8.572598 6.761860 3.919014 2.516864 48 H 3.085722 7.837848 5.633274 3.762637 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338273 0.000000 38 H 4.727927 2.459891 0.000000 39 H 6.287887 4.955361 4.299529 0.000000 40 H 4.742973 4.295670 4.955472 2.474565 0.000000 41 H 8.228336 8.801301 10.084825 7.368879 5.484651 42 H 11.092425 12.211501 13.888530 11.603273 9.530809 43 H 9.706870 11.113044 13.084246 11.548894 9.251672 44 H 5.989998 6.998930 8.950035 8.253399 6.082970 45 H 4.825396 5.436142 7.239965 6.608395 4.563975 46 H 5.823899 6.904151 8.479698 6.379531 4.038237 47 H 5.396299 7.008754 8.906551 7.545416 5.146835 48 H 6.716040 8.127198 9.938996 8.087320 5.699845 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460336 5.965963 4.524029 0.000000 45 H 4.538969 7.172952 6.080329 1.773375 0.000000 46 H 3.519518 6.445631 6.091330 4.761688 4.401845 47 H 4.914017 6.919829 6.017103 4.919057 4.847799 48 H 3.562767 5.182935 4.587416 4.429210 4.751768 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729497 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5800951718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5376444227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000000 -0.000013 0.000017 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3643 3487. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3672 3512. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000248 0.000000248 0.000000189 2 9 0.000000271 0.000001070 0.000000691 3 9 -0.000000356 0.000000832 0.000000087 4 8 -0.000000143 0.000000028 0.000000017 5 7 0.000000335 -0.000000138 0.000000304 6 7 0.000000311 -0.000000315 0.000000420 7 7 0.000000433 -0.000000418 0.000000492 8 7 0.000000311 -0.000000341 0.000000015 9 7 -0.000000044 -0.000002038 -0.000001223 10 6 0.000000692 -0.000000328 0.000000452 11 6 0.000000704 0.000000193 0.000000968 12 6 0.000000537 0.000000157 0.000000406 13 6 0.000000029 0.000000428 0.000000167 14 6 -0.000000161 0.000000430 -0.000000118 15 6 -0.000000236 0.000000760 -0.000000185 16 6 -0.000000231 0.000000499 0.000000003 17 6 0.000000217 -0.000000042 -0.000000163 18 6 -0.000000105 -0.000000269 -0.000000150 19 6 -0.000000462 -0.000001768 -0.000001150 20 6 -0.000000272 -0.000000678 -0.000000607 21 6 0.000000045 -0.000000844 -0.000000401 22 6 0.000000321 -0.000001471 -0.000000747 23 6 -0.000000188 -0.000001289 -0.000001064 24 6 -0.000000248 -0.000001111 -0.000000471 25 6 -0.000000263 -0.000000847 -0.000000604 26 6 -0.000000185 0.000000597 0.000000164 27 6 -0.000000178 0.000000615 0.000000195 28 6 0.000000033 0.000000842 0.000000235 29 6 -0.000000319 0.000001336 0.000000592 30 6 -0.000000098 0.000001171 0.000000820 31 6 -0.000000010 0.000000888 0.000000255 32 1 0.000000720 -0.000000788 0.000000464 33 1 0.000000537 0.000000342 0.000000887 34 1 -0.000000038 -0.000000092 -0.000000155 35 1 -0.000000111 0.000000754 0.000000309 36 1 0.000000030 -0.000000228 -0.000000075 37 1 0.000000135 -0.000000864 -0.000000266 38 1 0.000000054 -0.000001475 -0.000000631 39 1 -0.000000393 -0.000001199 -0.000001050 40 1 -0.000000332 -0.000000520 -0.000000783 41 1 -0.000000144 0.000000349 -0.000000091 42 1 -0.000000099 0.000001409 0.000000469 43 1 0.000000160 0.000001395 0.000000867 44 1 0.000000358 0.000000420 0.000000644 45 1 0.000000259 -0.000000138 0.000000505 46 1 -0.000000550 0.000000540 -0.000000403 47 1 -0.000000628 0.000000847 -0.000000190 48 1 -0.000000454 0.000001049 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000343 RMS 0.000000078 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 DE= -3.23D-10 DEPred=-2.03D-10 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 ITU= -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00033 0.00122 0.00187 0.00228 Eigenvalues --- 0.00367 0.00490 0.00817 0.00848 0.01089 Eigenvalues --- 0.01220 0.01447 0.01588 0.01751 0.01805 Eigenvalues --- 0.01844 0.01902 0.01980 0.02061 0.02085 Eigenvalues --- 0.02116 0.02149 0.02189 0.02221 0.02235 Eigenvalues --- 0.02258 0.02314 0.02372 0.02423 0.02505 Eigenvalues --- 0.02600 0.02874 0.03324 0.03539 0.03777 Eigenvalues --- 0.04018 0.04593 0.04880 0.05098 0.05315 Eigenvalues --- 0.05346 0.05493 0.05607 0.06430 0.06687 Eigenvalues --- 0.06945 0.07243 0.08006 0.08438 0.09090 Eigenvalues --- 0.11265 0.12430 0.12859 0.13356 0.14053 Eigenvalues --- 0.14520 0.14798 0.15032 0.15235 0.15565 Eigenvalues --- 0.15673 0.15848 0.15989 0.16055 0.16408 Eigenvalues --- 0.17127 0.17714 0.18441 0.18897 0.19278 Eigenvalues --- 0.20160 0.20619 0.21043 0.21394 0.21805 Eigenvalues --- 0.22209 0.22511 0.22910 0.23048 0.23522 Eigenvalues --- 0.24413 0.24558 0.24995 0.25390 0.26528 Eigenvalues --- 0.26602 0.28181 0.28582 0.29249 0.30016 Eigenvalues --- 0.30371 0.31484 0.32184 0.33195 0.33620 Eigenvalues --- 0.34203 0.34415 0.34586 0.34657 0.34982 Eigenvalues --- 0.35326 0.35494 0.35512 0.35595 0.35706 Eigenvalues --- 0.35759 0.35932 0.36060 0.36519 0.36669 Eigenvalues --- 0.36951 0.37964 0.38567 0.39371 0.40307 Eigenvalues --- 0.42338 0.42681 0.43187 0.43623 0.44908 Eigenvalues --- 0.45532 0.46444 0.46598 0.47491 0.47537 Eigenvalues --- 0.47906 0.48543 0.49744 0.49992 0.50808 Eigenvalues --- 0.52124 0.53057 0.54654 0.55455 0.58821 Eigenvalues --- 0.60457 0.65123 1.25768 Eigenvalue 1 is 7.13D-06 Eigenvector: D65 D67 D63 D66 D68 1 0.27066 0.25127 0.24091 0.23615 0.21677 D64 D32 D31 D35 D30 1 0.20641 -0.18665 -0.16579 -0.15760 -0.14951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 135 134 133 132 131 RFO step: Lambda=-3.69937880D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.00394 0.05533 -0.06386 -0.00385 0.00842 Iteration 1 RMS(Cart)= 0.00020945 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 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 -0.00001 -0.00001 3.24820 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00001 0.00001 2.53652 R5 2.64963 0.00000 0.00000 0.00002 0.00002 2.64965 R6 1.83772 0.00000 0.00000 -0.00001 -0.00001 1.83771 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54330 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73142 R10 2.49397 0.00000 0.00000 0.00001 0.00001 2.49398 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 -0.00001 -0.00001 2.49325 R13 2.46042 0.00000 0.00000 0.00001 0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00001 0.00001 2.60681 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 -0.00005 -0.00005 2.93596 R19 2.06136 0.00000 0.00000 0.00001 0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 -0.00001 -0.00001 2.95600 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90151 0.00000 0.00000 -0.00001 -0.00001 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00001 0.00001 2.06324 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 -0.00001 -0.00001 2.04028 R31 2.78695 0.00000 0.00000 0.00001 0.00001 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00001 0.00001 2.64506 R34 2.64418 0.00000 0.00000 0.00001 0.00001 2.64420 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 -0.00001 -0.00001 2.64413 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00001 0.00001 2.61953 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R42 2.04768 0.00000 0.00000 0.00001 0.00001 2.04769 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00001 0.00001 2.63563 R45 2.61835 0.00000 0.00000 -0.00001 -0.00001 2.61834 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00003 0.00003 1.86626 A3 1.91282 0.00000 0.00000 -0.00001 -0.00001 1.91281 A4 2.10773 0.00000 0.00000 0.00001 0.00001 2.10774 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78668 A7 1.78515 0.00000 0.00000 0.00001 0.00001 1.78515 A8 1.95873 0.00000 0.00000 -0.00001 -0.00001 1.95872 A9 2.01091 0.00000 0.00000 -0.00001 -0.00001 2.01090 A10 2.12208 0.00000 0.00000 0.00001 0.00001 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00001 0.00001 1.92921 A13 2.14409 0.00000 0.00000 0.00001 0.00001 2.14410 A14 2.20988 0.00000 0.00000 -0.00002 -0.00002 2.20986 A15 1.95482 0.00000 0.00000 0.00001 0.00001 1.95483 A16 1.90521 0.00000 0.00000 -0.00003 -0.00003 1.90517 A17 1.85636 0.00000 0.00000 0.00004 0.00004 1.85640 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 -0.00003 -0.00003 1.91613 A22 1.92927 0.00000 0.00000 -0.00001 -0.00001 1.92925 A23 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86725 A24 1.91640 0.00000 0.00000 0.00004 0.00004 1.91644 A25 1.90705 0.00000 0.00000 0.00002 0.00002 1.90707 A26 1.92706 0.00000 0.00000 -0.00002 -0.00002 1.92705 A27 1.94248 0.00000 0.00000 -0.00003 -0.00003 1.94245 A28 1.92715 0.00000 0.00000 0.00002 0.00002 1.92717 A29 1.88483 0.00000 0.00000 -0.00001 -0.00001 1.88482 A30 1.91544 0.00000 0.00000 -0.00001 -0.00001 1.91544 A31 1.90344 0.00000 0.00000 0.00001 0.00001 1.90345 A32 1.88934 0.00000 0.00000 0.00002 0.00002 1.88936 A33 1.92060 0.00000 0.00000 -0.00002 -0.00002 1.92057 A34 1.92757 0.00000 0.00000 0.00001 0.00000 1.92758 A35 1.92814 0.00000 0.00000 0.00002 0.00002 1.92816 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 -0.00001 -0.00001 1.89524 A38 1.89180 0.00000 0.00000 0.00001 0.00001 1.89181 A39 1.98442 0.00000 0.00000 0.00000 0.00001 1.98443 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 -0.00001 -0.00001 2.15625 A42 1.92611 0.00000 0.00000 0.00001 0.00001 1.92612 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 -0.00001 -0.00001 2.24515 A45 1.99300 0.00000 0.00000 -0.00001 -0.00001 1.99300 A46 2.08165 0.00000 0.00000 -0.00002 -0.00002 2.08163 A47 2.20847 0.00000 0.00000 0.00002 0.00003 2.20849 A48 2.11413 0.00000 0.00000 0.00001 0.00001 2.11414 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07869 0.00000 0.00000 -0.00001 -0.00001 2.07868 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00001 0.00001 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10086 A56 2.09326 0.00000 0.00000 -0.00001 -0.00001 2.09325 A57 2.09227 0.00000 0.00000 0.00001 0.00001 2.09227 A58 2.09473 0.00000 0.00000 -0.00001 -0.00001 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 -0.00001 -0.00001 2.08380 A65 2.09345 0.00000 0.00000 0.00001 0.00001 2.09346 A66 2.09806 0.00000 0.00000 0.00001 0.00001 2.09808 A67 2.14013 0.00000 0.00000 -0.00001 -0.00001 2.14012 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 -0.00001 -0.00001 2.09335 A70 2.08756 0.00000 0.00000 0.00001 0.00001 2.08757 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 -0.00001 -0.00001 2.07572 A74 2.13663 0.00000 0.00000 0.00002 0.00002 2.13665 A75 2.06336 0.00000 0.00000 -0.00001 -0.00001 2.06335 A76 2.09984 0.00000 0.00000 0.00001 0.00001 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00002 0.00002 2.08475 A82 2.05102 0.00000 0.00000 -0.00002 -0.00002 2.05100 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 A85 3.14358 0.00000 0.00000 -0.00007 -0.00007 3.14351 D1 -0.00050 0.00000 0.00000 -0.00003 -0.00003 -0.00053 D2 3.12894 0.00000 0.00000 0.00000 0.00000 3.12894 D3 0.00835 0.00000 0.00000 0.00002 0.00002 0.00837 D4 -3.11072 0.00000 0.00000 0.00006 0.00006 -3.11066 D5 1.21920 0.00000 0.00000 -0.00003 -0.00002 1.21918 D6 -0.89757 0.00000 0.00000 -0.00005 -0.00005 -0.89763 D7 -2.99646 0.00000 0.00000 -0.00002 -0.00002 -2.99648 D8 0.00641 0.00000 0.00000 0.00005 0.00005 0.00646 D9 3.08282 0.00000 0.00000 0.00003 0.00004 3.08286 D10 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00809 D11 3.13788 0.00000 0.00000 0.00001 0.00001 3.13788 D12 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0.00000 0.00000 -0.00010 -0.00010 -3.14069 D50 2.03896 0.00000 0.00000 -0.00010 -0.00010 2.03885 D51 -1.06715 0.00000 0.00000 -0.00013 -0.00013 -1.06728 D52 -2.13478 0.00000 0.00000 -0.00004 -0.00005 -2.13482 D53 1.04230 0.00000 0.00000 -0.00007 -0.00007 1.04223 D54 1.00279 0.00000 0.00000 0.00007 0.00007 1.00286 D55 3.10062 0.00000 0.00000 0.00006 0.00006 3.10068 D56 -1.08979 0.00000 0.00000 0.00008 0.00008 -1.08971 D57 -1.13577 0.00000 0.00000 0.00007 0.00007 -1.13570 D58 0.96206 0.00000 0.00000 0.00005 0.00005 0.96211 D59 3.05483 0.00000 0.00000 0.00008 0.00008 3.05491 D60 3.08044 0.00000 0.00000 0.00004 0.00004 3.08048 D61 -1.10491 0.00000 0.00000 0.00003 0.00003 -1.10488 D62 0.98786 0.00000 0.00000 0.00006 0.00006 0.98792 D63 2.36427 0.00000 0.00000 -0.00017 -0.00018 2.36409 D64 -0.79068 0.00000 0.00000 -0.00014 -0.00014 -0.79082 D65 -1.77129 0.00000 0.00000 -0.00020 -0.00020 -1.77149 D66 1.35695 0.00000 0.00000 -0.00017 -0.00017 1.35678 D67 0.30438 0.00000 0.00000 -0.00018 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3.13877 0.00000 0.00000 -0.00004 -0.00004 3.13873 D87 -3.11428 0.00000 0.00000 0.00002 0.00002 -3.11425 D88 0.01722 0.00000 0.00000 0.00001 0.00001 0.01723 D89 3.13985 0.00000 0.00000 -0.00010 -0.00010 3.13974 D90 0.00181 0.00000 0.00000 -0.00001 -0.00001 0.00180 D91 0.00831 0.00000 0.00000 -0.00009 -0.00009 0.00822 D92 -3.12973 0.00000 0.00000 0.00001 0.00001 -3.12973 D93 3.13979 0.00000 0.00000 0.00013 0.00013 3.13992 D94 0.00055 0.00000 0.00000 0.00007 0.00007 0.00062 D95 -0.00536 0.00000 0.00000 0.00004 0.00004 -0.00533 D96 3.13858 0.00000 0.00000 -0.00002 -0.00002 3.13856 D97 -0.00013 0.00000 0.00000 -0.00003 -0.00003 -0.00016 D98 -3.13637 0.00000 0.00000 -0.00003 -0.00003 -3.13640 D99 3.13910 0.00000 0.00000 0.00003 0.00003 3.13913 D100 0.00286 0.00000 0.00000 0.00003 0.00003 0.00289 D101 -3.10716 0.00000 0.00000 -0.00009 -0.00009 -3.10725 D102 0.02515 0.00000 0.00000 -0.00009 -0.00009 0.02506 D103 0.00085 0.00000 0.00000 -0.00006 -0.00006 0.00078 D104 3.13316 0.00000 0.00000 -0.00007 -0.00007 3.13309 D105 -0.02554 0.00000 0.00000 0.00005 0.00005 -0.02548 D106 3.10529 0.00000 0.00000 0.00010 0.00010 3.10539 D107 -3.13267 0.00000 0.00000 0.00003 0.00003 -3.13264 D108 -0.00185 0.00000 0.00000 0.00008 0.00008 -0.00177 D109 3.14048 0.00000 0.00000 0.00003 0.00002 3.14050 D110 0.00073 0.00000 0.00000 -0.00001 -0.00001 0.00072 D111 0.00824 0.00000 0.00000 0.00003 0.00003 0.00827 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00003 0.00003 -3.14107 D114 -0.00087 0.00000 0.00000 -0.00002 -0.00002 -0.00089 D115 -0.00136 0.00000 0.00000 0.00006 0.00006 -0.00130 D116 3.13887 0.00000 0.00000 0.00001 0.00001 3.13889 D117 0.00038 0.00000 0.00000 -0.00005 -0.00005 0.00034 D118 3.14130 0.00000 0.00000 -0.00004 -0.00004 3.14126 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00001 0.00001 0.00110 D121 3.13226 0.00000 0.00000 0.00003 0.00002 3.13229 D122 0.00124 0.00000 0.00000 -0.00002 -0.00002 0.00122 D123 -0.00867 0.00000 0.00000 0.00002 0.00001 -0.00866 D124 -3.13969 0.00000 0.00000 -0.00003 -0.00003 -3.13973 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000944 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-6.805062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989218 7.926182 6.668525 2 9 0 -2.028121 10.802486 2.837208 3 9 0 2.391106 9.503439 -0.018376 4 8 0 1.075390 8.397929 4.447013 5 7 0 1.120147 11.156222 5.091780 6 7 0 2.129890 10.893465 5.951479 7 7 0 2.734005 12.507511 4.485697 8 7 0 -0.506306 7.357911 6.483865 9 7 0 3.780737 4.283695 11.991803 10 6 0 3.069060 11.728347 5.548131 11 6 0 1.501915 12.113411 4.226113 12 6 0 -0.106671 10.393282 5.136876 13 6 0 -0.065784 9.168326 4.182089 14 6 0 -1.361281 8.310816 4.364380 15 6 0 -1.360247 7.093252 3.428960 16 6 0 -1.492481 7.854297 5.793746 17 6 0 -2.206026 7.240361 8.036291 18 6 0 -0.887228 7.011817 7.763727 19 6 0 2.993627 4.748549 11.278626 20 6 0 0.112435 6.436573 8.682848 21 6 0 -0.104915 6.412571 10.065369 22 6 0 0.834145 5.857512 10.919706 23 6 0 2.016607 5.322756 10.396614 24 6 0 2.249440 5.350907 9.017770 25 6 0 1.301439 5.904806 8.171584 26 6 0 0.050779 9.656833 2.740864 27 6 0 1.176569 9.341560 1.982500 28 6 0 1.295329 9.822033 0.688348 29 6 0 0.326960 10.619095 0.100273 30 6 0 -0.801728 10.940551 0.845838 31 6 0 -0.918393 10.458380 2.137993 32 1 0 4.028816 11.781826 6.041667 33 1 0 0.857945 12.485348 3.442108 34 1 0 0.939018 7.978610 5.313779 35 1 0 -2.220357 8.942566 4.126720 36 1 0 -2.753954 7.027567 8.941929 37 1 0 -1.005964 6.847019 10.484661 38 1 0 0.661421 5.844207 11.989735 39 1 0 3.167747 4.938366 8.615771 40 1 0 1.476146 5.924050 7.102344 41 1 0 1.956859 8.728951 2.413521 42 1 0 0.456076 10.978131 -0.913472 43 1 0 -1.591100 11.560414 0.437685 44 1 0 -0.943680 11.046141 4.885695 45 1 0 -0.221336 10.056510 6.167767 46 1 0 -0.473730 6.482453 3.610830 47 1 0 -2.250350 6.482294 3.596856 48 1 0 -1.354099 7.413674 2.384722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886288 0.000000 3 F 8.726411 5.419543 0.000000 4 O 4.656038 4.243247 4.784659 0.000000 5 N 5.459502 3.888420 5.519123 2.833003 0.000000 6 N 5.960217 5.195769 6.135110 3.098885 1.351926 7 N 7.649090 5.320006 5.424823 4.431835 2.190401 8 N 2.553798 5.242053 7.434878 2.780677 4.360094 9 N 9.350791 12.650852 13.168948 9.009422 10.095578 10 C 7.239784 5.847014 6.032896 4.034708 2.081789 11 C 6.608217 4.013569 5.061453 3.746402 1.345859 12 C 4.091651 3.024548 5.797183 2.419630 1.445404 13 C 4.033826 2.886165 4.877756 1.402132 2.487107 14 C 2.847315 2.997557 5.891630 2.439628 3.844858 15 C 3.720497 3.815054 5.636113 2.944646 5.042326 16 C 1.735115 4.209494 7.182108 2.950117 4.268641 17 C 1.718874 6.304828 9.546350 4.999057 5.921786 18 C 2.540451 6.319920 8.804361 4.095578 5.323997 19 C 8.194194 11.538008 12.271685 7.979257 9.101937 20 C 3.987064 7.603596 9.503120 4.766182 6.015508 21 C 4.706248 8.672737 10.838150 6.074593 6.981375 22 C 6.080300 9.898086 11.634369 6.957562 7.881805 23 C 6.762748 10.175061 11.228997 6.763160 7.935631 24 C 6.292418 9.285288 9.945628 5.617344 7.098619 25 C 4.975429 7.970496 9.011824 4.487671 6.090602 26 C 5.259586 2.375632 3.621334 2.354912 2.986389 27 C 6.427745 3.624206 2.346232 2.640929 3.600528 28 C 7.596980 4.077280 1.342269 4.025420 4.604450 29 C 7.835224 3.615363 2.349354 4.938408 5.082597 30 C 6.911962 2.342789 3.606430 4.791342 4.665634 31 C 5.588028 1.356027 4.063818 3.681331 3.656157 32 H 8.031919 6.922004 6.678118 4.766172 3.123143 33 H 6.782065 3.395188 4.818435 4.214749 2.134653 34 H 4.155613 4.786605 5.732847 0.972475 3.190503 35 H 2.843405 2.271365 6.225912 3.355766 4.121963 36 H 2.455855 7.214184 10.624906 6.061850 6.846758 37 H 4.434048 8.670297 11.353873 6.571951 7.223070 38 H 6.780639 10.751135 12.671879 7.974053 8.718356 39 H 7.115267 9.735334 9.797527 5.807329 7.434575 40 H 4.912862 7.366845 8.022084 3.651228 5.616469 41 H 6.573672 4.512109 2.588923 2.240905 3.710095 42 H 8.869674 4.502187 2.592345 5.981287 6.044482 43 H 7.347499 2.554047 4.505230 5.760746 5.401373 44 H 4.134834 2.330596 6.127857 3.358885 2.077009 45 H 3.528488 3.861809 6.737885 2.719077 2.041247 46 H 4.214443 4.655889 5.523113 2.601543 5.155364 47 H 3.473598 4.392096 6.613647 3.931027 5.953205 48 H 4.613810 3.484694 4.916152 3.335300 5.239916 6 7 8 9 10 6 N 0.000000 7 N 2.262436 0.000000 8 N 4.442196 6.403957 0.000000 9 N 9.104937 11.183400 7.626724 0.000000 10 C 1.319757 1.359458 5.723596 9.871689 0.000000 11 C 2.204429 1.319372 5.634286 11.260703 2.086133 12 C 2.432275 3.600477 3.344782 9.971410 3.469408 13 C 3.305727 4.368198 2.961391 9.982334 4.271654 14 C 4.623553 5.865010 2.476132 10.041695 5.719153 15 C 5.743324 6.869774 3.183034 10.375241 6.752315 16 C 4.731068 6.420793 1.302001 8.886616 5.989679 17 C 6.040843 8.046956 2.304972 7.760752 7.359314 18 C 5.239697 7.352649 1.379467 6.863612 6.542685 19 C 8.178296 10.315657 6.484445 1.159419 9.031160 20 C 5.603070 7.832305 2.463174 5.388925 6.824292 21 C 6.480498 8.737305 3.725849 4.831310 7.664009 22 C 7.191874 9.446080 4.870800 3.508375 8.265311 23 C 7.127753 9.331361 5.080999 2.595464 8.102286 24 C 6.335328 8.484779 4.247690 3.511223 7.306293 25 C 5.522854 7.696345 2.868424 4.834148 6.627264 26 C 4.019951 4.286083 4.427803 11.329742 4.613235 27 C 4.366924 4.326066 5.198964 11.513030 4.689563 28 C 5.435532 4.868412 6.550252 12.830376 5.513406 29 C 6.128821 5.347141 7.216640 13.909506 6.199089 30 C 5.887629 5.310870 6.686549 13.767544 6.141269 31 C 4.901429 4.801111 5.354375 12.542174 5.398300 32 H 2.098389 2.150395 6.350897 9.575365 1.080541 33 H 3.232472 2.146898 6.115887 12.202750 3.146016 34 H 3.212665 4.941522 1.960441 8.143941 4.318858 35 H 5.104939 6.114197 3.317413 10.935160 6.144829 36 H 6.909406 8.944578 3.347107 7.715747 8.217219 37 H 6.837912 9.056274 4.064116 5.635124 8.050001 38 H 8.006994 10.247235 5.828335 3.487884 9.050641 39 H 6.605967 8.633516 4.888546 3.493129 7.451442 40 H 5.142660 7.195207 2.523606 5.648780 6.216335 41 H 4.151169 4.378971 4.951225 10.715891 4.478744 42 H 7.066567 6.056318 8.291729 14.913583 7.010195 43 H 6.685246 5.999160 7.442722 14.673272 6.918233 44 H 3.256691 3.977557 4.043326 10.887955 4.123870 45 H 2.505102 4.191754 2.731953 9.124768 3.742418 46 H 5.631563 6.881590 3.003634 9.652758 6.619963 47 H 6.647494 7.870011 3.484711 10.568017 7.721701 48 H 6.080204 6.861040 4.186268 11.333990 6.941751 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336637 1.553644 0.000000 14 C 4.762011 2.550974 1.564247 0.000000 15 C 5.833474 3.921560 2.559056 1.535406 0.000000 16 C 5.437273 2.966210 2.521821 1.506224 2.487747 17 C 7.211998 4.770201 4.811712 3.916938 4.686629 18 C 6.651990 4.352461 4.260684 3.669834 4.361259 19 C 10.305549 8.899211 8.902543 8.914133 9.277452 20 C 7.349805 5.317657 5.267928 4.932929 5.495758 21 C 8.317355 6.335306 6.496823 6.138653 6.788307 22 C 9.186206 7.409418 7.560876 7.335591 7.902765 23 C 9.189830 7.608113 7.599019 7.531698 7.942670 24 C 8.321672 6.785141 6.581547 6.591844 6.877529 25 C 7.358921 5.598093 5.332536 5.231995 5.566818 26 C 3.216603 2.511577 1.526222 2.538007 3.006063 27 C 3.580895 3.564115 2.532122 3.629941 3.685454 28 C 4.220056 4.699078 3.806072 4.780645 4.691405 29 C 4.542693 5.060276 4.349735 5.134288 5.134042 30 C 4.255424 4.381280 3.848761 4.428177 4.667566 31 C 3.599621 3.107480 2.563105 3.124897 3.631241 32 H 3.129123 4.455216 5.201361 6.626790 7.605982 33 H 1.080601 2.859975 3.521857 4.816873 5.830544 34 H 4.312360 2.637309 1.925038 2.510596 3.102099 35 H 4.890752 2.755479 2.167076 1.092520 2.155601 36 H 8.137392 5.728401 5.870706 4.953808 5.686788 37 H 8.555335 6.479468 6.781948 6.302919 7.068880 38 H 10.014149 8.261097 8.516921 8.265683 8.884488 39 H 8.574693 7.251250 6.928623 7.068227 7.214518 40 H 6.825068 5.132486 4.629338 4.609131 4.786012 41 H 3.866140 3.800634 2.722493 3.871788 3.835338 42 H 5.366375 6.104543 5.432538 6.186524 6.103116 43 H 4.921863 5.064398 4.697790 5.102121 5.381129 44 H 2.748644 1.090826 2.189052 2.815700 4.233312 45 H 3.312167 1.090550 2.180822 2.756652 4.192741 46 H 5.999120 4.214040 2.776089 2.167601 1.091817 47 H 6.795950 4.718353 3.511352 2.173252 1.092585 48 H 5.799575 4.243642 2.822958 2.173468 1.092310 16 17 18 19 20 16 C 0.000000 17 C 2.432093 0.000000 18 C 2.226416 1.365926 0.000000 19 C 7.736585 6.615002 5.704203 0.000000 20 C 3.596193 2.537591 1.474793 4.229510 0.000000 21 C 4.717062 3.035961 2.503730 3.720474 1.399708 22 C 5.972923 4.412368 3.775679 2.453973 2.420684 23 C 6.317341 5.203745 4.268170 1.436046 2.793466 24 C 5.537442 4.938068 3.764297 2.455223 2.420255 25 C 4.154591 3.755573 2.486380 3.722114 1.399249 26 C 3.866636 6.242921 5.753704 10.278374 6.758775 27 C 4.884811 7.246060 6.565786 10.526890 7.380108 28 C 6.140762 8.539133 7.919713 11.865009 8.761998 29 C 6.585598 8.989563 8.556589 12.904650 9.549874 30 C 5.872299 8.207685 7.956095 12.711753 9.085166 31 C 4.524970 6.841314 6.597624 11.465480 7.750655 32 H 6.780241 7.967226 7.062999 8.829741 7.133414 33 H 5.700995 7.616057 7.188988 11.217406 8.037961 34 H 2.481534 4.224735 3.205013 7.087603 3.796280 35 H 2.119695 4.264089 4.328145 9.794139 5.699141 36 H 3.490824 1.079669 2.207504 6.609747 2.938125 37 H 4.822447 2.754883 2.728505 4.585923 2.160050 38 H 6.860761 5.079489 4.649814 2.673075 3.404084 39 H 6.179337 5.874727 4.633357 2.675285 3.403536 40 H 3.775054 4.020364 2.684437 4.596290 2.149507 41 H 4.908043 7.152696 6.297783 9.772848 6.925413 42 H 7.651274 10.057633 9.634827 13.924587 10.622297 43 H 6.514017 8.762409 8.651940 13.599531 9.855886 44 H 3.363571 5.099387 4.956009 9.799572 6.064806 45 H 2.570107 3.919321 3.501522 8.039361 4.420518 46 H 2.772171 4.812482 4.206870 8.592094 5.105982 47 H 2.698718 4.503911 4.416028 9.461224 5.608222 48 H 3.440166 5.718047 5.414162 10.252178 6.540018 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407961 1.399216 0.000000 24 C 2.787038 2.424267 1.398648 0.000000 25 C 2.412898 2.787970 2.408527 1.386196 0.000000 26 C 8.012355 9.052179 9.014389 7.923045 6.718227 27 C 8.692178 9.598412 9.362359 8.159130 7.080370 28 C 10.075397 10.982295 10.724466 9.501609 8.446510 29 C 10.825178 11.831738 11.701314 10.534300 9.397882 30 C 10.295043 11.401587 11.433283 10.360223 9.135021 31 C 8.937203 10.067664 10.158429 9.135249 7.878256 32 H 7.880787 8.312561 8.045752 7.306167 6.820153 33 H 9.037328 9.992159 10.050392 9.161032 8.115921 34 H 5.110762 5.994704 5.835236 4.726688 3.549517 35 H 6.792901 8.061773 8.388471 7.536674 6.163762 36 H 2.942404 4.260878 5.270743 5.277394 4.277878 37 H 1.084639 2.134102 3.386306 3.871405 3.400324 38 H 2.147905 1.083961 2.155568 3.405543 3.871895 39 H 3.871037 3.405679 2.155060 1.084012 2.148118 40 H 3.393806 3.871543 3.392030 2.143672 1.083590 41 H 8.256349 9.047697 8.679603 7.423805 6.446756 42 H 11.903529 12.899139 12.741137 11.554712 10.439900 43 H 11.018227 12.176932 12.292445 11.266126 10.008291 44 H 7.000180 8.154252 8.478836 7.726949 6.501612 45 H 5.336961 6.428573 6.730525 6.030751 4.854975 46 H 6.465445 7.451225 7.320761 6.158819 4.928020 47 H 6.815380 7.970483 8.110990 7.135436 5.820381 48 H 7.845700 8.947402 8.940023 7.825460 6.543420 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406038 1.385564 0.000000 29 C 2.823995 2.428314 1.385236 0.000000 30 C 2.442504 2.786114 2.381918 1.390372 0.000000 31 C 1.394714 2.379144 2.721575 2.393540 1.384112 32 H 5.588888 5.528748 6.322243 7.096185 7.144126 33 H 3.023865 3.480716 3.855872 3.864286 3.446960 34 H 3.197700 3.607143 4.991971 5.876003 5.636114 35 H 2.754784 4.036828 4.995590 5.050926 4.094954 36 H 7.296079 8.320891 9.608711 10.028259 9.201593 37 H 8.305308 9.125400 10.493541 11.128376 10.474045 38 H 10.022505 10.613276 11.997762 12.816814 12.340987 39 H 8.154381 8.206899 9.497377 10.623297 10.590317 40 H 5.915052 6.162948 7.507750 8.508412 8.336538 41 H 2.145055 1.081630 2.146782 3.402989 3.867636 42 H 3.906951 3.403546 2.146331 1.083170 2.163019 43 H 3.409403 3.869077 3.378798 2.163072 1.083480 44 H 2.742157 3.978642 4.912160 4.969623 4.043729 45 H 3.460845 4.470095 5.690279 6.118137 5.425985 46 H 3.332962 3.680957 4.777371 5.484243 5.256177 47 H 4.013180 4.746085 5.673193 5.998478 5.435316 48 H 2.670633 3.206682 3.961988 4.280116 3.887434 31 32 33 34 35 31 C 0.000000 32 H 6.439337 0.000000 33 H 2.994110 4.160177 0.000000 34 H 4.436761 4.953900 4.880616 0.000000 35 H 2.819191 7.126049 4.742989 3.509981 0.000000 36 H 7.837940 8.776130 8.548755 5.263648 5.209431 37 H 9.094859 8.333157 9.212082 5.639280 6.803636 38 H 10.992872 9.053959 10.826140 7.014352 8.929248 39 H 9.440799 7.362091 9.437102 5.011334 8.075695 40 H 7.137138 6.477244 7.538576 2.776453 5.624047 41 H 3.366588 5.174600 4.046743 3.163938 4.519936 42 H 3.386849 7.860303 4.626476 6.928853 6.058907 43 H 2.134962 7.939590 3.984957 6.557980 4.567065 44 H 2.809977 5.157830 2.720498 3.624576 2.575068 45 H 4.109314 4.588726 3.807008 2.528514 3.066403 46 H 4.263211 7.366494 6.151144 2.671026 3.060882 47 H 4.439780 8.572634 6.761812 3.919037 2.516861 48 H 3.085603 7.837715 5.633213 3.762567 2.474363 36 37 38 39 40 36 H 0.000000 37 H 2.338394 0.000000 38 H 4.728028 2.459889 0.000000 39 H 6.287899 4.955358 4.299518 0.000000 40 H 4.742949 4.295674 4.955476 2.474580 0.000000 41 H 8.228400 8.801323 10.084829 7.369035 5.484853 42 H 11.092347 12.211514 13.888560 11.603378 9.530875 43 H 9.706755 11.113064 13.084294 11.548993 9.251718 44 H 5.989913 6.998923 8.950076 8.253618 6.083166 45 H 4.825415 5.436180 7.240033 6.608631 4.564220 46 H 5.823846 6.904037 8.479503 6.379184 4.037884 47 H 5.396364 7.008807 8.906513 7.545130 5.146539 48 H 6.716073 8.127196 9.938905 8.087040 5.699582 41 42 43 44 45 41 H 0.000000 42 H 4.287196 0.000000 43 H 4.950670 2.521033 0.000000 44 H 4.460285 5.966094 4.524204 0.000000 45 H 4.538866 7.173020 6.080445 1.773375 0.000000 46 H 3.519669 6.445539 6.091228 4.761658 4.401763 47 H 4.914098 6.919563 6.016833 4.919064 4.847834 48 H 3.562756 5.182680 4.587219 4.429236 4.751754 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773574 1.772006 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327616 0.0729476 0.0654662 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5706782689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5282275701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000195 0.000064 -0.000052 Rot= 1.000000 -0.000002 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3646 3621. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3663 3568. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714748 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 -0.000000742 -0.000001768 -0.000002211 2 9 0.000002922 0.000000627 0.000003992 3 9 -0.000002609 0.000001720 0.000002900 4 8 0.000000379 0.000002489 -0.000004873 5 7 0.000004945 -0.000005111 0.000003222 6 7 -0.000000897 0.000006928 0.000007862 7 7 0.000002814 0.000008051 0.000006842 8 7 -0.000004393 0.000001952 0.000000420 9 7 -0.000000437 -0.000004304 -0.000000932 10 6 0.000000237 -0.000011052 -0.000006094 11 6 -0.000002686 0.000001141 -0.000003785 12 6 -0.000006607 0.000010670 -0.000000976 13 6 0.000012395 -0.000010661 -0.000004490 14 6 -0.000001333 0.000002905 -0.000002043 15 6 0.000002073 -0.000004218 -0.000001647 16 6 0.000005261 0.000003264 0.000002180 17 6 0.000001944 -0.000001690 0.000003280 18 6 0.000005637 -0.000000118 -0.000006862 19 6 -0.000000566 -0.000001325 -0.000000574 20 6 0.000001598 -0.000004183 0.000001422 21 6 0.000001952 0.000001163 -0.000004548 22 6 -0.000005486 0.000000014 0.000002650 23 6 0.000004556 -0.000000601 -0.000004347 24 6 0.000000200 0.000003672 -0.000005923 25 6 -0.000003632 -0.000002494 0.000001264 26 6 -0.000005278 0.000006353 0.000000882 27 6 -0.000003654 0.000001352 0.000005060 28 6 0.000005077 -0.000000641 -0.000010226 29 6 -0.000000203 0.000004964 0.000005143 30 6 0.000001393 0.000000558 -0.000001229 31 6 -0.000000039 -0.000002834 -0.000001035 32 1 -0.000000529 -0.000002073 -0.000000239 33 1 -0.000000761 -0.000001219 0.000000043 34 1 -0.000002897 -0.000001964 0.000001544 35 1 -0.000000949 -0.000000907 0.000002366 36 1 -0.000001992 0.000000559 0.000004261 37 1 -0.000002171 -0.000001145 0.000000010 38 1 -0.000000547 -0.000001308 -0.000000551 39 1 -0.000001659 -0.000001489 -0.000001016 40 1 -0.000000055 -0.000000940 0.000002048 41 1 -0.000000487 -0.000002400 0.000000186 42 1 0.000000175 0.000001059 -0.000000264 43 1 0.000000498 0.000000742 0.000001365 44 1 -0.000000676 -0.000000926 0.000001512 45 1 0.000002645 0.000001764 0.000002471 46 1 -0.000002632 0.000000835 -0.000001578 47 1 -0.000000917 0.000001242 -0.000000357 48 1 -0.000001865 0.000001349 0.000002878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012395 RMS 0.000003585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010751 RMS 0.000002227 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 DE= 5.59D-09 DEPred=-6.81D-11 R=-8.22D+01 Trust test=-8.22D+01 RLast= 7.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00003 0.00034 0.00131 0.00212 0.00274 Eigenvalues --- 0.00383 0.00548 0.00774 0.01096 0.01131 Eigenvalues --- 0.01252 0.01460 0.01650 0.01733 0.01804 Eigenvalues --- 0.01884 0.01928 0.02009 0.02084 0.02099 Eigenvalues --- 0.02128 0.02170 0.02201 0.02231 0.02238 Eigenvalues --- 0.02292 0.02327 0.02368 0.02412 0.02478 Eigenvalues --- 0.02618 0.02805 0.03349 0.03553 0.03881 Eigenvalues --- 0.04295 0.04595 0.04824 0.04903 0.05294 Eigenvalues --- 0.05381 0.05618 0.06000 0.06456 0.06742 Eigenvalues --- 0.06917 0.07245 0.07532 0.08462 0.09392 Eigenvalues --- 0.11807 0.11909 0.12725 0.13354 0.14042 Eigenvalues --- 0.14421 0.14821 0.15053 0.15414 0.15650 Eigenvalues --- 0.15703 0.15833 0.15992 0.16111 0.16489 Eigenvalues --- 0.17767 0.18168 0.18524 0.18851 0.19700 Eigenvalues --- 0.20065 0.20663 0.20932 0.21559 0.21810 Eigenvalues --- 0.22280 0.22634 0.22727 0.23104 0.23538 Eigenvalues --- 0.24223 0.24644 0.24956 0.25058 0.26345 Eigenvalues --- 0.26646 0.27917 0.28492 0.29359 0.30003 Eigenvalues --- 0.30487 0.31531 0.32647 0.33170 0.33517 Eigenvalues --- 0.34303 0.34445 0.34622 0.34692 0.34928 Eigenvalues --- 0.35287 0.35498 0.35513 0.35622 0.35691 Eigenvalues --- 0.35764 0.35892 0.36095 0.36275 0.36708 Eigenvalues --- 0.37050 0.37962 0.38038 0.39270 0.40496 Eigenvalues --- 0.42133 0.42283 0.43413 0.43616 0.45096 Eigenvalues --- 0.45503 0.46221 0.46456 0.47275 0.47779 Eigenvalues --- 0.47918 0.48638 0.49572 0.50444 0.50593 Eigenvalues --- 0.51361 0.53255 0.53802 0.54492 0.58527 Eigenvalues --- 0.60483 0.65181 1.25824 Eigenvalue 1 is 3.19D-05 Eigenvector: D13 D12 D14 D15 D16 1 0.30980 0.26209 0.23754 0.23609 0.22824 D9 D63 D30 D36 D74 1 -0.20002 -0.18081 0.17664 0.16581 -0.15040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 136 135 134 133 132 RFO step: Lambda=-2.89804385D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00845 0.97049 0.02869 0.00363 -0.01126 Iteration 1 RMS(Cart)= 0.00021490 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 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24820 0.00000 0.00001 0.00000 0.00001 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53652 0.00000 -0.00001 0.00000 -0.00001 2.53651 R5 2.64965 0.00000 -0.00002 0.00000 -0.00002 2.64963 R6 1.83771 0.00000 0.00001 0.00000 0.00001 1.83772 R7 2.55477 0.00000 0.00000 0.00000 -0.00001 2.55477 R8 2.54330 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49398 0.00000 -0.00001 0.00000 -0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49325 0.00000 0.00001 0.00000 0.00001 2.49326 R13 2.46042 0.00000 -0.00001 0.00000 -0.00001 2.46042 R14 2.60681 0.00000 -0.00001 0.00000 -0.00001 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93596 0.00001 0.00005 0.00000 0.00006 2.93602 R19 2.06136 0.00000 -0.00001 0.00000 -0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00001 0.00000 0.00001 2.95601 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90150 0.00000 0.00001 0.00000 0.00001 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06324 0.00000 -0.00001 0.00000 -0.00001 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06417 0.00000 -0.00001 0.00000 -0.00001 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04028 0.00000 0.00001 0.00000 0.00001 2.04029 R31 2.78695 0.00000 -0.00001 0.00000 -0.00001 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 -0.00001 0.00000 -0.00001 2.64506 R34 2.64420 -0.00001 -0.00001 0.00000 -0.00001 2.64418 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64413 0.00001 0.00001 0.00000 0.00002 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61953 -0.00001 -0.00001 0.00000 -0.00001 2.61952 R41 2.04849 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04769 0.00000 -0.00001 0.00000 -0.00001 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63563 -0.00001 -0.00001 0.00000 -0.00001 2.63562 R45 2.61834 0.00000 0.00001 0.00000 0.00001 2.61835 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 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3.13226 D122 0.00122 0.00000 0.00002 0.00000 0.00002 0.00124 D123 -0.00866 0.00000 -0.00001 0.00000 -0.00002 -0.00867 D124 -3.13973 0.00000 0.00003 0.00000 0.00003 -3.13969 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000902 0.000006 NO RMS Displacement 0.000215 0.000004 NO Predicted change in Energy=-5.498988D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989280 7.925925 6.668452 2 9 0 -2.028067 10.802605 2.837258 3 9 0 2.391042 9.503384 -0.018435 4 8 0 1.075308 8.397806 4.446914 5 7 0 1.120147 11.156041 5.091857 6 7 0 2.129755 10.893237 5.951696 7 7 0 2.734180 12.507200 4.485944 8 7 0 -0.506306 7.357948 6.483813 9 7 0 3.780772 4.283888 11.991846 10 6 0 3.069055 11.727997 5.548408 11 6 0 1.502088 12.113184 4.226212 12 6 0 -0.106732 10.393197 5.136833 13 6 0 -0.065841 9.168229 4.182013 14 6 0 -1.361371 8.310764 4.364322 15 6 0 -1.360458 7.093218 3.428872 16 6 0 -1.492525 7.854232 5.793690 17 6 0 -2.206018 7.240203 8.036235 18 6 0 -0.887192 7.011808 7.763666 19 6 0 2.993721 4.748826 11.278657 20 6 0 0.112511 6.436681 8.682810 21 6 0 -0.104893 6.412646 10.065319 22 6 0 0.834185 5.857668 10.919685 23 6 0 2.016737 5.323060 10.396624 24 6 0 2.249634 5.351286 9.017792 25 6 0 1.301594 5.905072 8.171585 26 6 0 0.050718 9.656785 2.740809 27 6 0 1.176462 9.341439 1.982411 28 6 0 1.295300 9.822033 0.688304 29 6 0 0.327037 10.619298 0.100327 30 6 0 -0.801638 10.940770 0.845903 31 6 0 -0.918377 10.458463 2.138000 32 1 0 4.028761 11.781388 6.042047 33 1 0 0.858234 12.485128 3.442114 34 1 0 0.938901 7.978463 5.313669 35 1 0 -2.220438 8.942551 4.126731 36 1 0 -2.753925 7.027387 8.941885 37 1 0 -1.006025 6.846962 10.484575 38 1 0 0.661405 5.844299 11.989704 39 1 0 3.167994 4.938844 8.615817 40 1 0 1.476343 5.924347 7.102356 41 1 0 1.956664 8.728668 2.413370 42 1 0 0.456207 10.978440 -0.913375 43 1 0 -1.590938 11.560760 0.437805 44 1 0 -0.943688 11.046101 4.885608 45 1 0 -0.221469 10.056424 6.167717 46 1 0 -0.473947 6.482381 3.610622 47 1 0 -2.250567 6.482288 3.596839 48 1 0 -1.354423 7.413684 2.384651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886437 0.000000 3 F 8.726436 5.419546 0.000000 4 O 4.656047 4.243228 4.784642 0.000000 5 N 5.459551 3.888366 5.519196 2.832988 0.000000 6 N 5.960134 5.195712 6.135342 3.098936 1.351923 7 N 7.649145 5.320038 5.424950 4.431760 2.190402 8 N 2.553792 5.242021 7.434833 2.780605 4.359863 9 N 9.350752 12.650801 13.168953 9.009431 10.095309 10 C 7.239729 5.846994 6.033104 4.034661 2.081781 11 C 6.608333 4.013578 5.061455 3.746316 1.345861 12 C 4.091744 3.024432 5.797191 2.419667 1.445402 13 C 4.033881 2.886154 4.877741 1.402121 2.487122 14 C 2.847315 2.997612 5.891647 2.439631 3.844846 15 C 3.720395 3.815135 5.636184 2.944710 5.042365 16 C 1.735115 4.209536 7.182102 2.950092 4.268555 17 C 1.718879 6.304897 9.546342 4.999036 5.921699 18 C 2.540448 6.319907 8.804309 4.095514 5.323780 19 C 8.194160 11.537929 12.271647 7.979228 9.101603 20 C 3.987053 7.603541 9.503053 4.766109 6.015199 21 C 4.706209 8.672670 10.838101 6.074553 6.981106 22 C 6.080260 9.898006 11.634325 6.957529 7.881504 23 C 6.762720 10.174963 11.228921 6.763091 7.935244 24 C 6.292407 9.285182 9.945517 5.617228 7.098161 25 C 4.975425 7.970415 9.011724 4.487549 6.090182 26 C 5.259643 2.375617 3.621336 2.354911 2.986448 27 C 6.427758 3.624194 2.346233 2.640919 3.600640 28 C 7.597040 4.077290 1.342262 4.025416 4.604513 29 C 7.835335 3.615371 2.349358 4.938396 5.082567 30 C 6.912102 2.342801 3.606434 4.791334 4.665590 31 C 5.588146 1.356027 4.063821 3.681327 3.656155 32 H 8.031804 6.921983 6.678388 4.766126 3.123132 33 H 6.782252 3.395212 4.818267 4.214611 2.134648 34 H 4.155575 4.786574 5.732838 0.972481 3.190462 35 H 2.843412 2.271464 6.225969 3.355772 4.121956 36 H 2.455863 7.214265 10.624904 6.061834 6.846673 37 H 4.433989 8.670245 11.353848 6.571941 7.222893 38 H 6.780589 10.751062 12.671857 7.974045 8.718104 39 H 7.115259 9.735220 9.797397 5.807195 7.434078 40 H 4.912878 7.366773 8.021959 3.651054 5.616012 41 H 6.573620 4.512092 2.588927 2.240884 3.710281 42 H 8.869799 4.502198 2.592354 5.981276 6.044433 43 H 7.347676 2.554066 4.505232 5.760738 5.401294 44 H 4.135030 2.330431 6.127809 3.358907 2.077027 45 H 3.528532 3.861675 6.737918 2.719155 2.041217 46 H 4.214385 4.655933 5.523104 2.601620 5.155413 47 H 3.473412 4.392221 6.613755 3.931066 5.953214 48 H 4.613686 3.484743 4.916317 3.335419 5.240009 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441873 6.403673 0.000000 9 N 9.104546 11.182879 7.626749 0.000000 10 C 1.319754 1.359458 5.723244 9.871129 0.000000 11 C 2.204434 1.319378 5.634064 11.260344 2.086134 12 C 2.432266 3.600478 3.344660 9.971336 3.469396 13 C 3.305763 4.368205 2.961320 9.982320 4.271653 14 C 4.623514 5.865015 2.476134 10.041737 5.719110 15 C 5.743376 6.869837 3.183131 10.375409 6.752347 16 C 4.730902 6.420696 1.301998 8.886628 5.989510 17 C 6.040603 8.046823 2.304972 7.760690 7.359074 18 C 5.239341 7.352355 1.379460 6.863595 6.542301 19 C 8.177820 10.315070 6.484461 1.159420 9.030518 20 C 5.602601 7.831859 2.463179 5.388913 6.823756 21 C 6.480065 8.736895 3.725843 4.831305 7.663510 22 C 7.191410 9.445595 4.870802 3.508373 8.264746 23 C 7.127204 9.330741 5.081004 2.595463 8.101592 24 C 6.334709 8.484075 4.247698 3.511227 7.305513 25 C 5.522278 7.695735 2.868435 4.834145 6.626570 26 C 4.020075 4.286178 4.427755 11.329740 4.613338 27 C 4.367158 4.326223 5.198901 11.513038 4.689766 28 C 5.435724 4.868529 6.550224 12.830381 5.513576 29 C 6.128895 5.347162 7.216631 13.909490 6.199150 30 C 5.887653 5.310896 6.686544 13.767520 6.141299 31 C 4.901471 4.801181 5.354352 12.542155 5.398353 32 H 2.098380 2.150395 6.350497 9.574660 1.080539 33 H 3.232473 2.146915 6.115707 12.202437 3.146021 34 H 3.212649 4.941417 1.960332 8.143965 4.318757 35 H 5.104886 6.114246 3.317387 10.935159 6.144804 36 H 6.909151 8.944443 3.347116 7.715654 8.216965 37 H 6.837577 9.055993 4.064102 5.635126 8.049629 38 H 8.006583 10.246807 5.828337 3.487884 9.050137 39 H 6.605322 8.632732 4.888556 3.493141 7.450597 40 H 5.142065 7.194561 2.523628 5.648771 6.215612 41 H 4.151514 4.379200 4.951121 10.715906 4.479046 42 H 7.066628 6.056312 8.291730 14.913567 7.010239 43 H 6.685218 5.999152 7.442733 14.673240 6.918220 44 H 3.256679 3.977594 4.043270 10.887913 4.123880 45 H 2.505030 4.191721 2.731817 9.124724 3.742359 46 H 5.631655 6.881621 3.003813 9.653026 6.619997 47 H 6.647484 7.870055 3.484802 10.568167 7.721688 48 H 6.080345 6.861196 4.186352 11.334198 6.941888 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336632 1.553673 0.000000 14 C 4.762024 2.550964 1.564251 0.000000 15 C 5.833522 3.921583 2.559087 1.535410 0.000000 16 C 5.437220 2.966180 2.521809 1.506225 2.487759 17 C 7.211953 4.770210 4.811722 3.916946 4.686616 18 C 6.651787 4.352374 4.260635 3.669832 4.361312 19 C 10.305130 8.899086 8.902494 8.914160 9.277617 20 C 7.349480 5.317521 5.267859 4.932935 5.495866 21 C 8.317072 6.335200 6.496772 6.138644 6.788376 22 C 9.185867 7.409300 7.560826 7.335594 7.902868 23 C 9.189376 7.607944 7.598937 7.531710 7.942825 24 C 8.321137 6.784922 6.581431 6.591862 6.877727 25 C 7.358452 5.597889 5.332425 5.232015 5.567004 26 C 3.216643 2.511578 1.526218 2.538024 3.006114 27 C 3.580957 3.564150 2.532108 3.629930 3.685473 28 C 4.220063 4.699078 3.806070 4.780685 4.691502 29 C 4.542617 5.060204 4.349725 5.134365 5.134208 30 C 4.255374 4.381189 3.848757 4.428263 4.667726 31 C 3.599637 3.107415 2.563105 3.124958 3.631344 32 H 3.129124 4.455197 5.201354 6.626727 7.606004 33 H 1.080602 2.859966 3.521815 4.816890 5.830562 34 H 4.312268 2.637339 1.925018 2.510565 3.102124 35 H 4.890809 2.755437 2.167090 1.092521 2.155598 36 H 8.137355 5.728414 5.870723 4.953821 5.686774 37 H 8.555164 6.479418 6.781926 6.302895 7.068890 38 H 10.013864 8.261014 8.516892 8.265683 8.884569 39 H 8.574091 7.251009 6.928493 7.068253 7.214750 40 H 6.824556 5.132253 4.629201 4.609168 4.786249 41 H 3.866262 3.800725 2.722469 3.871720 3.835262 42 H 5.366272 6.104460 5.432529 6.186613 6.103305 43 H 4.921790 5.064280 4.697788 5.102226 5.381313 44 H 2.748689 1.090822 2.189078 2.815718 4.233327 45 H 3.312152 1.090551 2.180855 2.756617 4.192750 46 H 5.999134 4.214101 2.776116 2.167618 1.091814 47 H 6.795993 4.718349 3.511373 2.173252 1.092585 48 H 5.799681 4.243670 2.823010 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736590 6.614949 5.704186 0.000000 20 C 3.596193 2.537574 1.474789 4.229498 0.000000 21 C 4.717044 3.035911 2.503716 3.720470 1.399705 22 C 5.972912 4.412315 3.775664 2.453974 2.420678 23 C 6.317338 5.203704 4.268155 1.436045 2.793455 24 C 5.537448 4.938046 3.764285 2.455226 2.420246 25 C 4.154601 3.755561 2.486372 3.722109 1.399242 26 C 3.866636 6.242937 5.753666 10.278335 6.758717 27 C 4.884785 7.246044 6.565726 10.526857 7.380038 28 C 6.140780 8.539155 7.919683 11.864976 8.761947 29 C 6.585649 8.989620 8.556582 12.904600 9.549833 30 C 5.872362 8.207762 7.956099 12.711699 9.085131 31 C 4.525011 6.841373 6.597614 11.465429 7.750612 32 H 6.780032 7.966907 7.062539 8.828948 7.132778 33 H 5.700980 7.616089 7.188849 11.217044 8.037705 34 H 2.481469 4.224678 3.204922 7.087589 3.796198 35 H 2.119681 4.264084 4.328118 9.794122 5.699113 36 H 3.490836 1.079674 2.207518 6.609673 2.938114 37 H 4.822415 2.754812 2.728487 4.585925 2.160049 38 H 6.860746 5.079427 4.649799 2.673078 3.404079 39 H 6.179348 5.874707 4.633344 2.675293 3.403525 40 H 3.775081 4.020371 2.684436 4.596279 2.149502 41 H 4.907963 7.152626 6.297681 9.772817 6.925314 42 H 7.651336 10.057702 9.634829 13.924537 10.622262 43 H 6.514102 8.762514 8.651962 13.599471 9.855862 44 H 3.363608 5.099488 4.955999 9.799486 6.064737 45 H 2.570044 3.919298 3.501418 8.039264 4.420382 46 H 2.772230 4.812526 4.206998 8.592362 5.106183 47 H 2.698706 4.503849 4.416065 9.461384 5.608325 48 H 3.440160 5.718017 5.414205 10.252374 6.540125 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424276 1.398647 0.000000 25 C 2.412896 2.787970 2.408520 1.386191 0.000000 26 C 8.012309 9.052134 9.014317 7.922946 6.718137 27 C 8.692129 9.598369 9.362287 8.159020 7.080265 28 C 10.075359 10.982258 10.724398 9.501511 8.446426 29 C 10.825135 11.831687 11.701237 10.534207 9.397813 30 C 10.294999 11.401533 11.433206 10.360134 9.134958 31 C 8.937157 10.067611 10.158353 9.135157 7.878184 32 H 7.880178 8.311867 8.044911 7.305242 6.819345 33 H 9.037117 9.991890 10.050003 9.160561 8.115516 34 H 5.110721 5.994677 5.835180 4.726585 3.549392 35 H 6.792847 8.061728 8.388440 7.536658 6.163751 36 H 2.942343 4.260807 5.270694 5.277374 4.277872 37 H 1.084641 2.134104 3.386311 3.871410 3.400322 38 H 2.147904 1.083961 2.155579 3.405553 3.871895 39 H 3.871038 3.405688 2.155061 1.084010 2.148113 40 H 3.393802 3.871540 3.392017 2.143660 1.083586 41 H 8.256288 9.047652 8.679523 7.423674 6.446615 42 H 11.903488 12.899089 12.741062 11.554624 10.439839 43 H 11.018186 12.176875 12.292367 11.266043 10.008241 44 H 7.000134 8.154186 8.478715 7.726782 6.501470 45 H 5.336854 6.428465 6.730376 6.030556 4.854785 46 H 6.465614 7.451435 7.321021 6.159120 4.928307 47 H 6.815423 7.970566 8.111151 7.135665 5.820595 48 H 7.845767 8.947514 8.940198 7.825681 6.543618 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385571 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442499 2.786107 2.381924 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393540 1.384111 32 H 5.589001 5.528979 6.322456 7.096284 7.144180 33 H 3.023811 3.480630 3.855720 3.864069 3.446815 34 H 3.197693 3.607135 4.991971 5.875995 5.636105 35 H 2.754826 4.036850 4.995667 5.051044 4.095084 36 H 7.296102 8.320882 9.608740 10.028325 9.201681 37 H 8.305283 9.125375 10.493526 11.128350 10.474018 38 H 10.022477 10.613256 11.997743 12.816774 12.340941 39 H 8.154269 8.206773 9.497262 10.623190 10.590216 40 H 5.914946 6.162814 7.507649 8.508341 8.336480 41 H 2.145051 1.081632 2.146789 3.402988 3.867632 42 H 3.906950 3.403545 2.146329 1.083171 2.163019 43 H 3.409396 3.869069 3.378800 2.163070 1.083478 44 H 2.742117 3.978626 4.912105 4.969489 4.043575 45 H 3.460851 4.470146 5.690298 6.118080 5.425898 46 H 3.332970 3.680915 4.777390 5.484326 5.256262 47 H 4.013245 4.746120 5.673328 5.998707 5.435541 48 H 2.670725 3.206776 3.962167 4.280351 3.887628 31 32 33 34 35 31 C 0.000000 32 H 6.439401 0.000000 33 H 2.994066 4.160185 0.000000 34 H 4.436750 4.953786 4.880497 0.000000 35 H 2.819292 7.126003 4.743077 3.509945 0.000000 36 H 7.838008 8.775786 8.548807 5.263598 5.209431 37 H 9.094830 8.332688 9.211983 5.639265 6.803563 38 H 10.992829 9.053328 10.825925 7.014350 8.929195 39 H 9.440696 7.361089 9.436557 5.011220 8.075690 40 H 7.137066 6.476420 7.538121 2.776263 5.624063 41 H 3.366582 5.174938 4.046709 3.163919 4.519904 42 H 3.386849 7.860392 4.626232 6.928848 6.059038 43 H 2.134961 7.939598 3.984818 6.557971 4.567216 44 H 2.809860 5.157833 2.720551 3.624607 2.575055 45 H 4.109249 4.588654 3.807002 2.528592 3.066303 46 H 4.263257 7.366524 6.151103 2.671099 3.060888 47 H 4.439922 8.572599 6.761854 3.919025 2.516860 48 H 3.085717 7.837860 5.633260 3.762640 2.474321 36 37 38 39 40 36 H 0.000000 37 H 2.338290 0.000000 38 H 4.727936 2.459892 0.000000 39 H 6.287882 4.955362 4.299529 0.000000 40 H 4.742967 4.295670 4.955472 2.474564 0.000000 41 H 8.228336 8.801290 10.084813 7.368884 5.484661 42 H 11.092427 12.211491 13.888519 11.603277 9.530817 43 H 9.706873 11.113037 13.084240 11.548900 9.251680 44 H 5.990025 6.998934 8.950041 8.253422 6.082999 45 H 4.825392 5.436124 7.239959 6.608426 4.564009 46 H 5.823890 6.904148 8.479692 6.379516 4.038221 47 H 5.396297 7.008764 8.906559 7.545407 5.146824 48 H 6.716037 8.127197 9.938993 8.087307 5.699833 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521029 0.000000 44 H 4.460325 5.965944 4.524020 0.000000 45 H 4.538978 7.172950 6.080325 1.773375 0.000000 46 H 3.519529 6.445641 6.091335 4.761699 4.401848 47 H 4.914022 6.919829 6.017099 4.919069 4.847793 48 H 3.562766 5.182937 4.587416 4.429215 4.751763 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327626 0.0729498 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5803399107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5378891761 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000206 -0.000060 0.000046 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 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1286 223. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2958 903. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000373 0.000000148 0.000000474 2 9 0.000000666 0.000000715 0.000000704 3 9 0.000000206 0.000000720 -0.000000293 4 8 0.000000599 0.000000211 -0.000000839 5 7 -0.000000141 0.000001011 0.000000374 6 7 0.000001287 -0.000000920 0.000000204 7 7 0.000001185 -0.000000184 0.000000974 8 7 -0.000001103 -0.000000095 -0.000000737 9 7 -0.000000321 -0.000001794 -0.000001426 10 6 0.000000128 -0.000000295 0.000000521 11 6 0.000000039 -0.000000866 0.000000705 12 6 0.000000699 0.000000187 -0.000000105 13 6 -0.000000505 -0.000000042 0.000001103 14 6 -0.000000117 0.000001028 0.000000042 15 6 -0.000000509 0.000000599 -0.000000116 16 6 0.000001414 -0.000000011 0.000000358 17 6 0.000000092 -0.000000144 -0.000000289 18 6 0.000000094 -0.000000181 -0.000000007 19 6 0.000000501 -0.000002577 -0.000000324 20 6 -0.000000525 -0.000000579 -0.000000081 21 6 -0.000000083 -0.000001092 -0.000001327 22 6 0.000000229 -0.000001415 -0.000000615 23 6 -0.000000599 -0.000000898 -0.000000706 24 6 -0.000000430 -0.000000891 -0.000001475 25 6 -0.000000124 -0.000000827 -0.000000658 26 6 -0.000000416 0.000001115 -0.000000137 27 6 0.000000206 0.000000513 -0.000000161 28 6 -0.000000908 0.000001105 0.000000722 29 6 -0.000000074 0.000001226 0.000000368 30 6 0.000000497 0.000001045 0.000000446 31 6 -0.000000386 0.000001288 0.000001122 32 1 0.000000569 -0.000000785 0.000000445 33 1 0.000000525 0.000000499 0.000000794 34 1 -0.000000522 -0.000000278 0.000000203 35 1 0.000000049 0.000000788 0.000000158 36 1 0.000000090 -0.000000164 0.000000187 37 1 0.000000106 -0.000000742 -0.000000180 38 1 0.000000163 -0.000001491 -0.000000573 39 1 -0.000000338 -0.000001236 -0.000000899 40 1 -0.000000369 -0.000000547 -0.000000687 41 1 -0.000000229 0.000000426 0.000000024 42 1 -0.000000065 0.000001285 0.000000511 43 1 -0.000000023 0.000001353 0.000000985 44 1 -0.000000164 0.000000391 0.000000609 45 1 0.000000464 -0.000000100 0.000000401 46 1 -0.000000451 0.000000639 -0.000000387 47 1 -0.000000582 0.000000833 -0.000000241 48 1 -0.000000450 0.000001031 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000921 RMS 0.000000183 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 DE= -5.39D-09 DEPred=-5.50D-09 R= 9.79D-01 Trust test= 9.79D-01 RLast= 7.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00036 0.00156 0.00275 0.00318 Eigenvalues --- 0.00396 0.00633 0.00720 0.00983 0.01123 Eigenvalues --- 0.01261 0.01618 0.01650 0.01716 0.01860 Eigenvalues --- 0.01930 0.01980 0.02029 0.02072 0.02104 Eigenvalues --- 0.02135 0.02155 0.02181 0.02207 0.02229 Eigenvalues --- 0.02254 0.02272 0.02342 0.02432 0.02464 Eigenvalues --- 0.02568 0.02783 0.03083 0.03471 0.03799 Eigenvalues --- 0.04246 0.04337 0.04818 0.05005 0.05343 Eigenvalues --- 0.05472 0.05563 0.05931 0.06400 0.06677 Eigenvalues --- 0.06955 0.07532 0.07648 0.08477 0.10214 Eigenvalues --- 0.11055 0.11357 0.12726 0.13435 0.14100 Eigenvalues --- 0.14314 0.14732 0.15027 0.15500 0.15624 Eigenvalues --- 0.15690 0.15854 0.16002 0.16103 0.16769 Eigenvalues --- 0.17709 0.18367 0.18833 0.19042 0.19285 Eigenvalues --- 0.19781 0.20400 0.20970 0.21534 0.21804 Eigenvalues --- 0.22036 0.22908 0.23270 0.23395 0.23778 Eigenvalues --- 0.24367 0.24680 0.24924 0.25319 0.26335 Eigenvalues --- 0.26660 0.27601 0.28500 0.29627 0.29969 Eigenvalues --- 0.31814 0.31950 0.32815 0.33818 0.34034 Eigenvalues --- 0.34345 0.34469 0.34575 0.34842 0.35076 Eigenvalues --- 0.35364 0.35496 0.35508 0.35625 0.35715 Eigenvalues --- 0.35808 0.35961 0.36008 0.36419 0.36501 Eigenvalues --- 0.36823 0.37446 0.38595 0.39248 0.39351 Eigenvalues --- 0.41962 0.42846 0.43456 0.44575 0.45063 Eigenvalues --- 0.45664 0.46109 0.46434 0.47358 0.47746 Eigenvalues --- 0.48032 0.48512 0.49667 0.50068 0.51465 Eigenvalues --- 0.51615 0.52518 0.52788 0.55118 0.57909 Eigenvalues --- 0.61957 0.64339 1.26221 Eigenvalue 1 is 2.05D-07 Eigenvector: D76 D75 D74 D49 D53 1 -0.29410 -0.22848 -0.21234 0.19997 0.16947 D59 D51 D57 D30 D19 1 -0.16634 0.16585 -0.16545 -0.16418 -0.16340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 137 136 135 134 133 RFO step: Lambda=-1.69269635D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17938 0.00841 0.80125 0.02859 -0.01763 Iteration 1 RMS(Cart)= 0.00005093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00001 0.00001 2.60681 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 -0.00001 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64418 0.00000 0.00000 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D106 3.10528 0.00000 0.00000 -0.00001 0.00000 3.10528 D107 -3.13267 0.00000 0.00000 0.00001 0.00001 -3.13267 D108 -0.00185 0.00000 0.00000 -0.00001 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00001 0.00001 3.14049 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00001 0.00001 0.00825 D112 -3.13151 0.00000 0.00000 0.00001 0.00001 -3.13150 D113 -3.14111 0.00000 0.00000 -0.00001 -0.00001 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 -0.00136 0.00000 0.00000 -0.00001 0.00000 -0.00137 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 -0.00001 -0.00001 3.13225 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00868 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.886406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989257 7.925966 6.668481 2 9 0 -2.028047 10.802615 2.837244 3 9 0 2.391053 9.503314 -0.018425 4 8 0 1.075314 8.397843 4.446948 5 7 0 1.120118 11.156101 5.091834 6 7 0 2.129741 10.893324 5.951668 7 7 0 2.734124 12.507283 4.485897 8 7 0 -0.506291 7.357957 6.483823 9 7 0 3.780733 4.283744 11.991827 10 6 0 3.069020 11.728099 5.548367 11 6 0 1.502038 12.113239 4.226175 12 6 0 -0.106746 10.393237 5.136819 13 6 0 -0.065840 9.168251 4.182027 14 6 0 -1.361363 8.310781 4.364340 15 6 0 -1.360445 7.093231 3.428893 16 6 0 -1.492509 7.854253 5.793707 17 6 0 -2.205991 7.240241 8.036259 18 6 0 -0.887172 7.011820 7.763682 19 6 0 2.993689 4.748711 11.278650 20 6 0 0.112526 6.436674 8.682819 21 6 0 -0.104885 6.412616 10.065324 22 6 0 0.834178 5.857607 10.919688 23 6 0 2.016723 5.322988 10.396627 24 6 0 2.249630 5.351241 9.017796 25 6 0 1.301606 5.905058 8.171592 26 6 0 0.050728 9.656780 2.740814 27 6 0 1.176473 9.341414 1.982425 28 6 0 1.295314 9.821985 0.688311 29 6 0 0.327059 10.619249 0.100319 30 6 0 -0.801617 10.940738 0.845886 31 6 0 -0.918362 10.458450 2.137991 32 1 0 4.028730 11.781509 6.041997 33 1 0 0.858178 12.485158 3.442068 34 1 0 0.938893 7.978493 5.313694 35 1 0 -2.220434 8.942562 4.126747 36 1 0 -2.753890 7.027440 8.941917 37 1 0 -1.006011 6.846942 10.484583 38 1 0 0.661388 5.844220 11.989705 39 1 0 3.167985 4.938788 8.615820 40 1 0 1.476361 5.924349 7.102365 41 1 0 1.956668 8.728648 2.413401 42 1 0 0.456235 10.978372 -0.913390 43 1 0 -1.590917 11.560723 0.437780 44 1 0 -0.943713 11.046123 4.885577 45 1 0 -0.221491 10.056482 6.167708 46 1 0 -0.473914 6.482416 3.610627 47 1 0 -2.250534 6.482278 3.596882 48 1 0 -1.354438 7.413691 2.384670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886452 0.000000 3 F 8.726424 5.419546 0.000000 4 O 4.656030 4.243221 4.784641 0.000000 5 N 5.459538 3.888326 5.519214 2.832997 0.000000 6 N 5.960132 5.195677 6.135342 3.098939 1.351926 7 N 7.649132 5.319984 5.424983 4.431779 2.190403 8 N 2.553792 5.242037 7.434810 2.780593 4.359901 9 N 9.350752 12.650850 13.168952 9.009456 10.095448 10 C 7.239723 5.846949 6.033115 4.034674 2.081783 11 C 6.608316 4.013523 5.061491 3.746332 1.345861 12 C 4.091733 3.024407 5.797198 2.419666 1.445400 13 C 4.033868 2.886147 4.877744 1.402121 2.487125 14 C 2.847313 2.997620 5.891637 2.439631 3.844846 15 C 3.720404 3.815138 5.636154 2.944719 5.042369 16 C 1.735115 4.209551 7.182084 2.950079 4.268566 17 C 1.718878 6.304913 9.546321 4.999016 5.921706 18 C 2.540451 6.319931 8.804289 4.095503 5.323820 19 C 8.194159 11.537978 12.271647 7.979253 9.101737 20 C 3.987054 7.603568 9.503032 4.766104 6.015265 21 C 4.706206 8.672704 10.838086 6.074549 6.981181 22 C 6.080257 9.898047 11.634318 6.957536 7.881604 23 C 6.762721 10.175006 11.228916 6.763111 7.935360 24 C 6.292410 9.285216 9.945502 5.617246 7.098266 25 C 4.975431 7.970441 9.011699 4.487556 6.090263 26 C 5.259638 2.375614 3.621336 2.354908 2.986445 27 C 6.427746 3.624193 2.346235 2.640915 3.600651 28 C 7.597030 4.077288 1.342263 4.025411 4.604516 29 C 7.835335 3.615371 2.349357 4.938392 5.082556 30 C 6.912108 2.342801 3.606433 4.791329 4.665568 31 C 5.588150 1.356026 4.063820 3.681321 3.656133 32 H 8.031801 6.921938 6.678388 4.766135 3.123134 33 H 6.782236 3.395152 4.818310 4.214626 2.134650 34 H 4.155546 4.786565 5.732830 0.972479 3.190495 35 H 2.843408 2.271482 6.225970 3.355772 4.121946 36 H 2.455862 7.214280 10.624882 6.061811 6.846673 37 H 4.433982 8.670277 11.353834 6.571929 7.222951 38 H 6.780582 10.751106 12.671854 7.974052 8.718207 39 H 7.115265 9.735254 9.797383 5.807222 7.434192 40 H 4.912887 7.366791 8.021926 3.651061 5.616081 41 H 6.573597 4.512088 2.588933 2.240877 3.710303 42 H 8.869800 4.502200 2.592350 5.981271 6.044422 43 H 7.347683 2.554063 4.505235 5.760732 5.401264 44 H 4.135018 2.330396 6.127818 3.358906 2.077026 45 H 3.528512 3.861652 6.737924 2.719155 2.041221 46 H 4.214411 4.655918 5.523032 2.601616 5.155409 47 H 3.473422 4.392250 6.613731 3.931065 5.953217 48 H 4.613686 3.484735 4.916309 3.335453 5.240019 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441922 6.403714 0.000000 9 N 9.104716 11.183067 7.626760 0.000000 10 C 1.319753 1.359458 5.723292 9.871329 0.000000 11 C 2.204434 1.319379 5.634099 11.260498 2.086135 12 C 2.432270 3.600477 3.344695 9.971436 3.469398 13 C 3.305764 4.368211 2.961322 9.982360 4.271657 14 C 4.623521 5.865016 2.476133 10.041750 5.719115 15 C 5.743387 6.869841 3.183121 10.375392 6.752358 16 C 4.730920 6.420708 1.301997 8.886637 5.989527 17 C 6.040621 8.046834 2.304971 7.760686 7.359091 18 C 5.239393 7.352400 1.379464 6.863595 6.542352 19 C 8.177984 10.315246 6.484473 1.159420 9.030707 20 C 5.602685 7.831936 2.463184 5.388913 6.823843 21 C 6.480159 8.736987 3.725848 4.831308 7.663611 22 C 7.191534 9.445721 4.870811 3.508377 8.264883 23 C 7.127347 9.330889 5.081017 2.595462 8.101753 24 C 6.334841 8.484208 4.247708 3.511223 7.305660 25 C 5.522379 7.695832 2.868444 4.834142 6.626679 26 C 4.020065 4.286175 4.427751 11.329771 4.613330 27 C 4.367154 4.326243 5.198883 11.513050 4.689770 28 C 5.435711 4.868537 6.550204 12.830390 5.513570 29 C 6.128871 5.347142 7.216622 13.909510 6.199124 30 C 5.887624 5.310858 6.686545 13.767553 6.141262 31 C 4.901446 4.801149 5.354355 12.542192 5.398323 32 H 2.098379 2.150395 6.350546 9.574888 1.080540 33 H 3.232475 2.146914 6.115737 12.202578 3.146022 34 H 3.212689 4.941461 1.960312 8.143997 4.318803 35 H 5.104882 6.114235 3.317389 10.935176 6.144798 36 H 6.909161 8.944445 3.347113 7.715641 8.216974 37 H 6.837651 9.056065 4.064104 5.635130 8.049708 38 H 8.006710 10.246940 5.828345 3.487893 9.050279 39 H 6.605464 8.632880 4.888568 3.493131 7.450759 40 H 5.142151 7.194643 2.523634 5.648766 6.215705 41 H 4.151519 4.379242 4.951091 10.715906 4.479068 42 H 7.066602 6.056289 8.291720 14.913583 7.010209 43 H 6.685183 5.999101 7.442735 14.673277 6.918174 44 H 3.256687 3.977589 4.043302 10.888018 4.123883 45 H 2.505049 4.191727 2.731863 9.124838 3.742373 46 H 5.631661 6.881615 3.003811 9.653015 6.620001 47 H 6.647492 7.870060 3.484771 10.568105 7.721696 48 H 6.080364 6.861208 4.186350 11.334197 6.941908 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.336637 1.553670 0.000000 14 C 4.762021 2.550963 1.564248 0.000000 15 C 5.833520 3.921583 2.559087 1.535412 0.000000 16 C 5.437227 2.966190 2.521803 1.506223 2.487758 17 C 7.211957 4.770217 4.811712 3.916943 4.686617 18 C 6.651824 4.352409 4.260638 3.669835 4.361309 19 C 10.305276 8.899183 8.902534 8.914175 9.277604 20 C 7.349545 5.317573 5.267870 4.932939 5.495857 21 C 8.317149 6.335259 6.496786 6.138647 6.788364 22 C 9.185972 7.409376 7.560851 7.335602 7.902857 23 C 9.189499 7.608030 7.598971 7.531724 7.942817 24 C 8.321247 6.784999 6.581461 6.591874 6.877718 25 C 7.358533 5.597951 5.332445 5.232024 5.566998 26 C 3.216643 2.511575 1.526219 2.538020 3.006101 27 C 3.580981 3.564152 2.532109 3.629921 3.685450 28 C 4.220079 4.699077 3.806069 4.780675 4.691475 29 C 4.542607 5.060198 4.349725 5.134361 5.134187 30 C 4.255343 4.381177 3.848755 4.428262 4.667711 31 C 3.599608 3.107401 2.563102 3.124958 3.631331 32 H 3.129125 4.455200 5.201356 6.626733 7.606016 33 H 1.080603 2.859964 3.521820 4.816884 5.830552 34 H 4.312303 2.637353 1.925015 2.510551 3.102115 35 H 4.890795 2.755427 2.167087 1.092521 2.155600 36 H 8.137352 5.728414 5.870710 4.953818 5.686779 37 H 8.555225 6.479465 6.781933 6.302895 7.068879 38 H 10.013975 8.261091 8.516917 8.265690 8.884556 39 H 8.574212 7.251091 6.928528 7.068268 7.214743 40 H 6.824624 5.132305 4.629217 4.609177 4.786245 41 H 3.866303 3.800729 2.722468 3.871706 3.835238 42 H 5.366260 6.104454 5.432529 6.186609 6.103283 43 H 4.921746 5.064263 4.697784 5.102224 5.381298 44 H 2.748681 1.090823 2.189074 2.815708 4.233314 45 H 3.312153 1.090552 2.180851 2.756614 4.192754 46 H 5.999121 4.214095 2.776100 2.167618 1.091814 47 H 6.795994 4.718350 3.511372 2.173255 1.092585 48 H 5.799685 4.243672 2.823023 2.173456 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226416 1.365927 0.000000 19 C 7.736599 6.614944 5.704186 0.000000 20 C 3.596197 2.537573 1.474788 4.229499 0.000000 21 C 4.717047 3.035904 2.503712 3.720471 1.399703 22 C 5.972918 4.412308 3.775662 2.453974 2.420678 23 C 6.317348 5.203701 4.268156 1.436044 2.793457 24 C 5.537456 4.938045 3.764286 2.455225 2.420245 25 C 4.154609 3.755564 2.486375 3.722109 1.399242 26 C 3.866632 6.242930 5.753666 10.278366 6.758722 27 C 4.884770 7.246026 6.565712 10.526870 7.380025 28 C 6.140765 8.539138 7.919669 11.864985 8.761933 29 C 6.585644 8.989615 8.556579 12.904620 9.549831 30 C 5.872364 8.207765 7.956106 12.711732 9.085140 31 C 4.525014 6.841376 6.597624 11.465466 7.750625 32 H 6.780050 7.966928 7.062594 8.829162 7.132872 33 H 5.700984 7.616093 7.188882 11.217176 8.037762 34 H 2.481444 4.224650 3.204904 7.087621 3.796194 35 H 2.119681 4.264081 4.328123 9.794140 5.699120 36 H 3.490835 1.079673 2.207514 6.609659 2.938108 37 H 4.822414 2.754801 2.728481 4.585926 2.160046 38 H 6.860750 5.079416 4.649795 2.673082 3.404078 39 H 6.179358 5.874708 4.633347 2.675289 3.403525 40 H 3.775089 4.020378 2.684440 4.596278 2.149502 41 H 4.907939 7.152595 6.297654 9.772817 6.925288 42 H 7.651331 10.057697 9.634825 13.924553 10.622258 43 H 6.514105 8.762521 8.651973 13.599507 9.855875 44 H 3.363616 5.099498 4.956035 9.799587 6.064792 45 H 2.570054 3.919303 3.501462 8.039375 4.420448 46 H 2.772239 4.812547 4.207009 8.592356 5.106186 47 H 2.698695 4.503838 4.416038 9.461326 5.608287 48 H 3.440159 5.718014 5.414205 10.252376 6.540125 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399222 0.000000 24 C 2.787036 2.424273 1.398649 0.000000 25 C 2.412893 2.787969 2.408522 1.386190 0.000000 26 C 8.012319 9.052154 9.014342 7.922963 6.718144 27 C 8.692122 9.598372 9.362294 8.159019 7.080253 28 C 10.075352 10.982259 10.724402 9.501505 8.446411 29 C 10.825141 11.831701 11.701252 10.534210 9.397808 30 C 10.295017 11.401559 11.433233 10.360150 9.134965 31 C 8.937177 10.067639 10.158384 9.135178 7.878196 32 H 7.880289 8.312018 8.045090 7.305404 6.819462 33 H 9.037188 9.991987 10.050114 9.160658 8.115586 34 H 5.110717 5.994688 5.835206 4.726611 3.549405 35 H 6.792854 8.061740 8.388457 7.536671 6.163762 36 H 2.942325 4.260789 5.270682 5.277368 4.277872 37 H 1.084641 2.134103 3.386310 3.871406 3.400319 38 H 2.147903 1.083961 2.155577 3.405551 3.871894 39 H 3.871035 3.405685 2.155061 1.084011 2.148113 40 H 3.393799 3.871538 3.392019 2.143659 1.083586 41 H 8.256267 9.047639 8.679518 7.423661 6.446591 42 H 11.903493 12.899101 12.741074 11.554623 10.439830 43 H 11.018208 12.176905 12.292398 11.266062 10.008251 44 H 7.000199 8.154268 8.478804 7.726859 6.501530 45 H 5.336925 6.428554 6.730477 6.030650 4.854863 46 H 6.465615 7.451434 7.321021 6.159117 4.928308 47 H 6.815380 7.970517 8.111101 7.135617 5.820554 48 H 7.845762 8.947512 8.940203 7.825687 6.543624 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406046 1.385570 0.000000 29 C 2.823990 2.428310 1.385237 0.000000 30 C 2.442497 2.786108 2.381923 1.390372 0.000000 31 C 1.394706 2.379139 2.721584 2.393540 1.384112 32 H 5.588988 5.528975 6.322440 7.096249 7.144139 33 H 3.023815 3.480661 3.855743 3.864065 3.446783 34 H 3.197686 3.607125 4.991960 5.875986 5.636096 35 H 2.754831 4.036852 4.995669 5.051052 4.095095 36 H 7.296094 8.320862 9.608722 10.028320 9.201684 37 H 8.305291 9.125367 10.493518 11.128357 10.474036 38 H 10.022500 10.613261 11.997749 12.816793 12.340972 39 H 8.154290 8.206775 9.497258 10.623194 10.590233 40 H 5.914946 6.162795 7.507624 8.508327 8.336478 41 H 2.145050 1.081632 2.146790 3.402991 3.867633 42 H 3.906948 3.403545 2.146329 1.083171 2.163020 43 H 3.409394 3.869071 3.378803 2.163074 1.083479 44 H 2.742115 3.978632 4.912107 4.969485 4.043563 45 H 3.460848 4.470148 5.690297 6.118074 5.425887 46 H 3.332928 3.680854 4.777323 5.484269 5.256217 47 H 4.013243 4.746104 5.673312 5.998705 5.435550 48 H 2.670726 3.206778 3.962158 4.280337 3.887612 31 32 33 34 35 31 C 0.000000 32 H 6.439368 0.000000 33 H 2.994037 4.160186 0.000000 34 H 4.436741 4.953832 4.880525 0.000000 35 H 2.819301 7.125998 4.743060 3.509931 0.000000 36 H 7.838010 8.775799 8.548804 5.263568 5.209427 37 H 9.094849 8.332775 9.212041 5.639251 6.803567 38 H 10.992861 9.053487 10.826027 7.014360 8.929206 39 H 9.440719 7.361269 9.436663 5.011257 8.075707 40 H 7.137070 6.476518 7.538178 2.776278 5.624073 41 H 3.366580 5.174950 4.046752 3.163906 4.519900 42 H 3.386850 7.860353 4.626227 6.928839 6.059048 43 H 2.134960 7.939548 3.984770 6.557961 4.567224 44 H 2.809846 5.157837 2.720542 3.624615 2.575035 45 H 4.109237 4.588671 3.807002 2.528610 3.066286 46 H 4.263219 7.366529 6.151081 2.671088 3.060887 47 H 4.439931 8.572607 6.761851 3.918998 2.516875 48 H 3.085704 7.837881 5.633253 3.762652 2.474314 36 37 38 39 40 36 H 0.000000 37 H 2.338264 0.000000 38 H 4.727911 2.459891 0.000000 39 H 6.287878 4.955358 4.299527 0.000000 40 H 4.742972 4.295667 4.955471 2.474565 0.000000 41 H 8.228304 8.801266 10.084804 7.368876 5.484630 42 H 11.092422 12.211497 13.888536 11.603275 9.530798 43 H 9.706880 11.113060 13.084275 11.548919 9.251681 44 H 5.990029 6.998990 8.950126 8.253503 6.083047 45 H 4.825388 5.436178 7.240046 6.608524 4.564078 46 H 5.823916 6.904150 8.479691 6.379513 4.038223 47 H 5.396292 7.008726 8.906508 7.545360 5.146789 48 H 6.716037 8.127190 9.938989 8.087317 5.699843 41 42 43 44 45 41 H 0.000000 42 H 4.287201 0.000000 43 H 4.950666 2.521036 0.000000 44 H 4.460331 5.965942 4.524001 0.000000 45 H 4.538981 7.172945 6.080308 1.773373 0.000000 46 H 3.519466 6.445581 6.091294 4.761683 4.401855 47 H 4.913996 6.919827 6.017111 4.919064 4.847793 48 H 3.562775 5.182922 4.587393 4.429198 4.751767 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729490 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5785231069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5360723898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000060 0.000008 -0.000008 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2382 857. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3649 3400. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000314 0.000000439 0.000000473 2 9 -0.000000142 0.000000334 0.000000520 3 9 -0.000000410 0.000001045 0.000000614 4 8 0.000000394 0.000000813 -0.000002058 5 7 0.000002139 0.000000455 0.000000224 6 7 -0.000001333 -0.000001601 0.000001143 7 7 -0.000000014 -0.000000206 -0.000000069 8 7 -0.000000727 -0.000001426 0.000001710 9 7 -0.000000068 -0.000002394 -0.000000815 10 6 0.000000528 -0.000000470 -0.000000229 11 6 0.000001691 0.000000273 0.000000423 12 6 -0.000001760 -0.000000087 0.000002109 13 6 0.000001962 0.000000800 -0.000002109 14 6 -0.000000523 -0.000000188 -0.000000808 15 6 -0.000000083 0.000000995 0.000000256 16 6 0.000000433 -0.000000095 0.000001740 17 6 -0.000000323 -0.000000838 0.000000510 18 6 0.000000945 0.000002027 -0.000003698 19 6 0.000000993 -0.000001775 -0.000000298 20 6 -0.000000238 -0.000000873 -0.000001223 21 6 -0.000000024 -0.000000755 0.000000513 22 6 -0.000000848 -0.000000869 0.000000206 23 6 -0.000000805 -0.000001088 -0.000003017 24 6 0.000000384 -0.000001524 -0.000000870 25 6 -0.000000707 -0.000000781 -0.000001005 26 6 0.000000040 0.000000523 0.000001191 27 6 -0.000000484 0.000000779 0.000000027 28 6 0.000000192 0.000001092 -0.000001037 29 6 -0.000000515 0.000000717 0.000000910 30 6 -0.000000123 0.000001124 0.000000622 31 6 -0.000000480 0.000002781 -0.000000372 32 1 0.000000330 -0.000000547 0.000000486 33 1 0.000000455 0.000000465 0.000001576 34 1 -0.000000098 -0.000001542 0.000002442 35 1 -0.000000082 0.000000873 0.000000245 36 1 -0.000000634 -0.000000455 0.000000391 37 1 -0.000000051 -0.000001032 0.000000048 38 1 0.000000099 -0.000001501 -0.000000544 39 1 -0.000000459 -0.000001004 -0.000001030 40 1 -0.000000252 -0.000000528 -0.000000826 41 1 0.000000118 0.000000104 -0.000000261 42 1 -0.000000191 0.000001374 0.000000600 43 1 0.000000699 0.000001294 0.000000863 44 1 0.000000720 0.000000244 0.000000847 45 1 0.000001221 0.000000305 0.000000247 46 1 -0.000000484 0.000000497 -0.000000323 47 1 -0.000000612 0.000001138 -0.000000257 48 1 -0.000000562 0.000001090 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002963 RMS 0.000000503 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 DE= 5.46D-11 DEPred=-3.89D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00222 0.00285 0.00349 0.00402 Eigenvalues --- 0.00497 0.00735 0.00786 0.01091 0.01160 Eigenvalues --- 0.01366 0.01587 0.01709 0.01852 0.01938 Eigenvalues --- 0.01960 0.02019 0.02090 0.02122 0.02129 Eigenvalues --- 0.02155 0.02168 0.02218 0.02228 0.02262 Eigenvalues --- 0.02325 0.02377 0.02448 0.02467 0.02551 Eigenvalues --- 0.02599 0.02884 0.03209 0.03684 0.03948 Eigenvalues --- 0.04313 0.04416 0.04898 0.05021 0.05199 Eigenvalues --- 0.05535 0.05672 0.05968 0.06367 0.06707 Eigenvalues --- 0.07072 0.07685 0.07763 0.08588 0.10209 Eigenvalues --- 0.11245 0.12073 0.12813 0.13568 0.13880 Eigenvalues --- 0.14347 0.14789 0.15110 0.15346 0.15579 Eigenvalues --- 0.15684 0.15758 0.16000 0.16163 0.16468 Eigenvalues --- 0.17617 0.17969 0.18681 0.18805 0.19583 Eigenvalues --- 0.20062 0.20806 0.21385 0.21653 0.22038 Eigenvalues --- 0.22119 0.22799 0.23235 0.23291 0.23882 Eigenvalues --- 0.24038 0.24317 0.24784 0.25536 0.26559 Eigenvalues --- 0.27305 0.28168 0.28746 0.29820 0.30291 Eigenvalues --- 0.31123 0.32073 0.32509 0.33712 0.33989 Eigenvalues --- 0.34264 0.34479 0.34530 0.34593 0.35300 Eigenvalues --- 0.35377 0.35517 0.35559 0.35638 0.35661 Eigenvalues --- 0.35759 0.35913 0.36304 0.36423 0.36621 Eigenvalues --- 0.37056 0.38267 0.39154 0.39820 0.40475 Eigenvalues --- 0.41730 0.42349 0.43246 0.44085 0.45206 Eigenvalues --- 0.45779 0.46176 0.46817 0.47347 0.47820 Eigenvalues --- 0.48414 0.48691 0.49272 0.50676 0.51190 Eigenvalues --- 0.51528 0.52935 0.53103 0.54549 0.58402 Eigenvalues --- 0.60736 0.65049 1.23762 Eigenvalue 1 is 5.12D-07 Eigenvector: D59 D57 D76 D56 D62 1 0.25182 0.23843 0.23203 0.22182 0.21910 D58 D54 D75 D60 D13 1 0.21544 0.20843 0.20675 0.20570 -0.18842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 138 137 136 135 134 RFO step: Lambda=-1.21879465D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01410 0.05283 0.00803 0.87598 0.04906 Iteration 1 RMS(Cart)= 0.00003886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00001 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60681 0.00000 -0.00001 0.00000 -0.00001 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00001 2.71374 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10774 0.00000 -0.00001 0.00000 -0.00001 2.10773 A5 2.26040 0.00000 0.00001 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00001 1.90521 A17 1.85637 0.00000 -0.00001 -0.00001 -0.00001 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00001 0.00000 0.00001 1.89845 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86725 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91641 0.00000 0.00000 0.00000 -0.00001 1.91640 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92612 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10086 0.00000 0.00000 0.00000 0.00000 2.10086 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 -0.00001 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14012 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14025 0.00000 -0.00001 0.00000 0.00000 3.14025 A85 3.14357 0.00000 0.00001 0.00000 0.00001 3.14358 D1 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00051 D2 3.12894 0.00000 0.00000 0.00000 0.00000 3.12894 D3 0.00835 0.00000 0.00001 0.00000 0.00001 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00001 -3.11072 D5 1.21923 0.00000 -0.00003 0.00000 -0.00002 1.21921 D6 -0.89755 0.00000 -0.00002 0.00000 -0.00002 -0.89757 D7 -2.99644 0.00000 -0.00002 0.00000 -0.00002 -2.99646 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.08283 0.00000 0.00000 -0.00001 -0.00001 3.08281 D10 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D11 3.13786 0.00000 0.00001 0.00000 0.00002 3.13788 D12 -3.07707 0.00000 0.00000 0.00001 0.00001 -3.07706 D13 0.06887 0.00000 0.00001 0.00001 0.00003 0.06890 D14 -1.60381 0.00000 0.00001 0.00000 0.00001 -1.60380 D15 2.53733 0.00000 0.00001 0.00000 0.00000 2.53734 D16 0.49183 0.00000 0.00000 0.00000 0.00000 0.49183 D17 1.45817 0.00000 0.00001 -0.00001 0.00000 1.45817 D18 -0.68387 0.00000 0.00001 -0.00001 -0.00001 -0.68388 D19 -2.72938 0.00000 0.00000 -0.00002 -0.00001 -2.72939 D20 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D21 3.13186 0.00000 -0.00001 0.00000 0.00000 3.13186 D22 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D23 -3.13636 0.00000 0.00001 0.00000 0.00001 -3.13635 D24 0.00578 0.00000 0.00000 0.00000 0.00000 0.00578 D25 -3.14037 0.00000 -0.00001 0.00000 -0.00002 -3.14038 D26 -0.00751 0.00000 -0.00001 0.00000 -0.00001 -0.00751 D27 -3.13684 0.00000 0.00000 0.00000 -0.00001 -3.13685 D28 0.01435 0.00000 0.00001 0.00000 0.00001 0.01437 D29 -3.13853 0.00000 0.00001 0.00000 0.00001 -3.13852 D30 0.92969 0.00000 0.00002 -0.00001 0.00000 0.92969 D31 3.05418 0.00000 0.00001 -0.00001 0.00000 3.05418 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-0.00001 2.03896 D51 -1.06714 0.00000 -0.00001 0.00001 0.00000 -1.06715 D52 -2.13477 0.00000 -0.00001 0.00000 -0.00001 -2.13478 D53 1.04231 0.00000 -0.00001 0.00001 -0.00001 1.04230 D54 1.00277 0.00000 0.00002 -0.00001 0.00001 1.00278 D55 3.10060 0.00000 0.00002 -0.00001 0.00002 3.10062 D56 -1.08981 0.00000 0.00002 -0.00001 0.00001 -1.08980 D57 -1.13579 0.00000 0.00002 -0.00001 0.00001 -1.13578 D58 0.96204 0.00000 0.00002 -0.00001 0.00001 0.96205 D59 3.05481 0.00000 0.00002 -0.00001 0.00001 3.05482 D60 3.08042 0.00000 0.00002 -0.00001 0.00001 3.08043 D61 -1.10493 0.00000 0.00002 -0.00001 0.00002 -1.10492 D62 0.98784 0.00000 0.00002 -0.00001 0.00001 0.98785 D63 2.36425 0.00000 0.00002 -0.00001 0.00001 2.36425 D64 -0.79069 0.00000 0.00002 -0.00001 0.00001 -0.79069 D65 -1.77131 0.00000 0.00002 -0.00001 0.00001 -1.77130 D66 1.35693 0.00000 0.00002 0.00000 0.00001 1.35694 D67 0.30436 0.00000 0.00002 -0.00001 0.00001 0.30437 D68 -2.85058 0.00000 0.00002 0.00000 0.00001 -2.85057 D69 -0.01444 0.00000 -0.00001 0.00000 -0.00001 -0.01445 D70 3.13941 0.00000 -0.00001 0.00000 -0.00001 3.13940 D71 3.10244 0.00000 -0.00001 0.00000 -0.00001 3.10242 D72 -0.02690 0.00000 -0.00001 0.00000 0.00000 -0.02691 D73 2.83034 0.00000 -0.00001 -0.00001 -0.00002 2.83032 D74 -0.31032 0.00000 0.00000 -0.00002 -0.00001 -0.31033 D75 -0.32406 0.00000 -0.00001 -0.00002 -0.00003 -0.32409 D76 2.81846 0.00000 0.00000 -0.00002 -0.00002 2.81844 D77 3.12987 0.00000 0.00002 0.00000 0.00001 3.12988 D78 -0.03201 0.00000 0.00001 0.00000 0.00002 -0.03199 D79 -0.01265 0.00000 0.00001 0.00000 0.00001 -0.01264 D80 3.10866 0.00000 0.00001 0.00000 0.00001 3.10867 D81 -3.13347 0.00000 -0.00001 0.00000 -0.00001 -3.13348 D82 0.00279 0.00000 -0.00001 0.00000 -0.00001 0.00279 D83 0.00904 0.00000 -0.00001 0.00000 -0.00001 0.00903 D84 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.11427 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13985 0.00000 -0.00001 0.00000 -0.00001 3.13984 D90 0.00181 0.00000 0.00000 0.00000 -0.00001 0.00180 D91 0.00831 0.00000 0.00000 0.00000 -0.00001 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12974 D93 3.13978 0.00000 0.00001 0.00000 0.00001 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00537 0.00000 0.00000 0.00000 0.00001 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13859 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13636 0.00000 0.00000 0.00000 -0.00001 -3.13637 D99 3.13910 0.00000 0.00001 0.00000 0.00001 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00001 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02553 0.00000 -0.00001 0.00000 -0.00001 -0.02554 D106 3.10528 0.00000 0.00001 0.00000 0.00001 3.10529 D107 -3.13267 0.00000 -0.00001 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00001 0.00001 0.00001 -0.00184 D109 3.14049 0.00000 -0.00001 0.00000 -0.00001 3.14048 D110 0.00073 0.00000 0.00000 0.00000 -0.00001 0.00073 D111 0.00825 0.00000 -0.00001 0.00000 -0.00001 0.00824 D112 -3.13150 0.00000 -0.00001 -0.00001 -0.00001 -3.13151 D113 -3.14111 0.00000 0.00001 0.00000 0.00001 -3.14110 D114 -0.00088 0.00000 0.00000 0.00000 0.00001 -0.00087 D115 -0.00137 0.00000 0.00001 0.00001 0.00001 -0.00135 D116 3.13887 0.00000 0.00000 0.00001 0.00001 3.13888 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14131 0.00000 0.00000 0.00000 -0.00001 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13225 0.00000 0.00001 0.00000 0.00001 3.13226 D122 0.00124 0.00000 0.00000 -0.00001 -0.00001 0.00123 D123 -0.00868 0.00000 0.00001 0.00000 0.00001 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 -0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.000626D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989275 7.925942 6.668463 2 9 0 -2.028056 10.802609 2.837256 3 9 0 2.391059 9.503381 -0.018424 4 8 0 1.075315 8.397815 4.446923 5 7 0 1.120131 11.156060 5.091852 6 7 0 2.129758 10.893252 5.951670 7 7 0 2.734146 12.507231 4.485920 8 7 0 -0.506306 7.357942 6.483814 9 7 0 3.780759 4.283850 11.991846 10 6 0 3.069044 11.728022 5.548373 11 6 0 1.502052 12.113210 4.226208 12 6 0 -0.106738 10.393200 5.136833 13 6 0 -0.065838 9.168231 4.182017 14 6 0 -1.361366 8.310764 4.364326 15 6 0 -1.360452 7.093217 3.428879 16 6 0 -1.492522 7.854233 5.793693 17 6 0 -2.206011 7.240217 8.036243 18 6 0 -0.887188 7.011812 7.763670 19 6 0 2.993712 4.748798 11.278659 20 6 0 0.112512 6.436678 8.682812 21 6 0 -0.104888 6.412648 10.065321 22 6 0 0.834188 5.857664 10.919687 23 6 0 2.016732 5.323042 10.396624 24 6 0 2.249624 5.351261 9.017791 25 6 0 1.301587 5.905052 8.171584 26 6 0 0.050725 9.656785 2.740812 27 6 0 1.176473 9.341437 1.982418 28 6 0 1.295313 9.822030 0.688312 29 6 0 0.327051 10.619289 0.100328 30 6 0 -0.801625 10.940765 0.845901 31 6 0 -0.918366 10.458465 2.138001 32 1 0 4.028760 11.781414 6.041992 33 1 0 0.858183 12.485161 3.442125 34 1 0 0.938906 7.978464 5.313675 35 1 0 -2.220434 8.942550 4.126734 36 1 0 -2.753915 7.027408 8.941899 37 1 0 -1.006014 6.846975 10.484581 38 1 0 0.661409 5.844299 11.989706 39 1 0 3.167978 4.938806 8.615816 40 1 0 1.476332 5.924323 7.102354 41 1 0 1.956672 8.728666 2.413381 42 1 0 0.456222 10.978424 -0.913377 43 1 0 -1.590926 11.560752 0.437801 44 1 0 -0.943708 11.046090 4.885615 45 1 0 -0.221458 10.056424 6.167718 46 1 0 -0.473932 6.482389 3.610617 47 1 0 -2.250554 6.482279 3.596856 48 1 0 -1.354433 7.413683 2.384657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886441 0.000000 3 F 8.726440 5.419546 0.000000 4 O 4.656049 4.243228 4.784640 0.000000 5 N 5.459540 3.888343 5.519196 2.832995 0.000000 6 N 5.960136 5.195692 6.135311 3.098923 1.351925 7 N 7.649133 5.320000 5.424937 4.431765 2.190402 8 N 2.553792 5.242027 7.434832 2.780609 4.359880 9 N 9.350754 12.650813 13.168954 9.009439 10.095352 10 C 7.239727 5.846963 6.033068 4.034653 2.081781 11 C 6.608316 4.013543 5.061466 3.746329 1.345860 12 C 4.091732 3.024423 5.797192 2.419667 1.445402 13 C 4.033879 2.886153 4.877743 1.402122 2.487124 14 C 2.847318 2.997618 5.891649 2.439635 3.844845 15 C 3.720403 3.815141 5.636188 2.944716 5.042367 16 C 1.735117 4.209542 7.182102 2.950095 4.268560 17 C 1.718879 6.304901 9.546341 4.999036 5.921697 18 C 2.540448 6.319911 8.804306 4.095514 5.323789 19 C 8.194162 11.537941 12.271647 7.979235 9.101642 20 C 3.987052 7.603546 9.503049 4.766110 6.015219 21 C 4.706208 8.672673 10.838094 6.074550 6.981118 22 C 6.080259 9.898011 11.634318 6.957527 7.881524 23 C 6.762720 10.174970 11.228917 6.763094 7.935276 24 C 6.292407 9.285190 9.945516 5.617235 7.098200 25 C 4.975426 7.970423 9.011722 4.487556 6.090218 26 C 5.259644 2.375615 3.621336 2.354911 2.986444 27 C 6.427759 3.624194 2.346234 2.640916 3.600640 28 C 7.597042 4.077289 1.342263 4.025413 4.604508 29 C 7.835339 3.615372 2.349358 4.938394 5.082560 30 C 6.912105 2.342801 3.606433 4.791332 4.665577 31 C 5.588150 1.356026 4.063822 3.681327 3.656138 32 H 8.031808 6.921951 6.678334 4.766112 3.123132 33 H 6.782232 3.395176 4.818311 4.214637 2.134649 34 H 4.155576 4.786576 5.732835 0.972482 3.190481 35 H 2.843413 2.271471 6.225972 3.355774 4.121948 36 H 2.455864 7.214269 10.624903 6.061833 6.846667 37 H 4.433988 8.670247 11.353841 6.571936 7.222896 38 H 6.780587 10.751065 12.671849 7.974042 8.718120 39 H 7.115260 9.735231 9.797400 5.807207 7.434127 40 H 4.912879 7.366782 8.021961 3.651067 5.616055 41 H 6.573620 4.512092 2.588928 2.240881 3.710290 42 H 8.869802 4.502199 2.592352 5.981274 6.044428 43 H 7.347678 2.554065 4.505233 5.760736 5.401278 44 H 4.134999 2.330422 6.127823 3.358909 2.077032 45 H 3.528528 3.861679 6.737911 2.719144 2.041213 46 H 4.214405 4.655931 5.523088 2.601621 5.155414 47 H 3.473419 4.392238 6.613764 3.931068 5.953214 48 H 4.613687 3.484743 4.916335 3.335436 5.240016 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441894 6.403693 0.000000 9 N 9.104599 11.182947 7.626755 0.000000 10 C 1.319753 1.359458 5.723266 9.871200 0.000000 11 C 2.204435 1.319378 5.634081 11.260397 2.086134 12 C 2.432268 3.600477 3.344668 9.971358 3.469396 13 C 3.305754 4.368201 2.961322 9.982330 4.271644 14 C 4.623511 5.865010 2.476131 10.041740 5.719104 15 C 5.743371 6.869833 3.183123 10.375404 6.752341 16 C 4.730910 6.420700 1.301996 8.886632 5.989517 17 C 6.040613 8.046824 2.304972 7.760691 7.359083 18 C 5.239359 7.352369 1.379460 6.863598 6.542320 19 C 8.177869 10.315132 6.484466 1.159420 9.030583 20 C 5.602631 7.831888 2.463180 5.388916 6.823790 21 C 6.480090 8.736919 3.725843 4.831307 7.663541 22 C 7.191442 9.445630 4.870804 3.508375 8.264787 23 C 7.127245 9.330791 5.081006 2.595466 8.101646 24 C 6.334756 8.484133 4.247700 3.511231 7.305573 25 C 5.522320 7.695784 2.868437 4.834149 6.626622 26 C 4.020055 4.286163 4.427756 11.329749 4.613315 27 C 4.367132 4.326213 5.198900 11.513042 4.689738 28 C 5.435693 4.868509 6.550222 12.830385 5.513540 29 C 6.128868 5.347135 7.216631 13.909497 6.199114 30 C 5.887627 5.310860 6.686546 13.767529 6.141262 31 C 4.901446 4.801147 5.354356 12.542166 5.398319 32 H 2.098379 2.150394 6.350522 9.574744 1.080539 33 H 3.232475 2.146913 6.115724 12.202487 3.146021 34 H 3.212656 4.941436 1.960334 8.143972 4.318768 35 H 5.104880 6.114231 3.317385 10.935163 6.144793 36 H 6.909159 8.944440 3.347116 7.715650 8.216973 37 H 6.837595 9.056005 4.064103 5.635127 8.049650 38 H 8.006613 10.246838 5.828338 3.487886 9.050176 39 H 6.605377 8.632804 4.888560 3.493143 7.450668 40 H 5.142110 7.194616 2.523630 5.648776 6.215667 41 H 4.151492 4.379205 4.951118 10.715908 4.479027 42 H 7.066601 6.056286 8.291730 14.913573 7.010203 43 H 6.685193 5.999112 7.442734 14.673250 6.918182 44 H 3.256690 3.977600 4.043266 10.887929 4.123889 45 H 2.505030 4.191717 2.731824 9.124737 3.742357 46 H 5.631647 6.881616 3.003814 9.653029 6.619988 47 H 6.647478 7.870051 3.484783 10.568145 7.721681 48 H 6.080344 6.861196 4.186349 11.334202 6.941885 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336635 1.553671 0.000000 14 C 4.762020 2.550960 1.564251 0.000000 15 C 5.833523 3.921580 2.559087 1.535410 0.000000 16 C 5.437221 2.966179 2.521809 1.506225 2.487757 17 C 7.211946 4.770202 4.811719 3.916947 4.686618 18 C 6.651795 4.352374 4.260633 3.669831 4.361309 19 C 10.305178 8.899106 8.902503 8.914164 9.277613 20 C 7.349501 5.317528 5.267859 4.932933 5.495860 21 C 8.317085 6.335202 6.496770 6.138642 6.788371 22 C 9.185890 7.409307 7.560826 7.335592 7.902863 23 C 9.189413 7.607958 7.598942 7.531710 7.942819 24 C 8.321184 6.784941 6.581438 6.591862 6.877718 25 C 7.358492 5.597906 5.332431 5.232015 5.566996 26 C 3.216641 2.511577 1.526219 2.538025 3.006116 27 C 3.580966 3.564150 2.532108 3.629931 3.685475 28 C 4.220066 4.699077 3.806069 4.780685 4.691504 29 C 4.542611 5.060205 4.349727 5.134367 5.134209 30 C 4.255353 4.381187 3.848758 4.428265 4.667728 31 C 3.599613 3.107410 2.563106 3.124963 3.631350 32 H 3.129124 4.455198 5.201342 6.626721 7.605994 33 H 1.080602 2.859967 3.521829 4.816892 5.830573 34 H 4.312290 2.637346 1.925021 2.510565 3.102123 35 H 4.890795 2.755430 2.167088 1.092520 2.155598 36 H 8.137345 5.728405 5.870720 4.953823 5.686779 37 H 8.555166 6.479415 6.781922 6.302894 7.068889 38 H 10.013882 8.261018 8.516890 8.265682 8.884564 39 H 8.574150 7.251034 6.928504 7.068255 7.214741 40 H 6.824603 5.132274 4.629211 4.609168 4.786238 41 H 3.866285 3.800727 2.722470 3.871719 3.835263 42 H 5.366268 6.104462 5.432530 6.186613 6.103304 43 H 4.921763 5.064277 4.697787 5.102227 5.381313 44 H 2.748692 1.090824 2.189078 2.815704 4.233316 45 H 3.312147 1.090551 2.180851 2.756618 4.192748 46 H 5.999134 4.214096 2.776110 2.167619 1.091814 47 H 6.795993 4.718345 3.511372 2.173251 1.092585 48 H 5.799688 4.243671 2.823017 2.173452 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736593 6.614949 5.704189 0.000000 20 C 3.596192 2.537573 1.474788 4.229501 0.000000 21 C 4.717043 3.035910 2.503715 3.720472 1.399704 22 C 5.972912 4.412314 3.775664 2.453975 2.420679 23 C 6.317338 5.203703 4.268155 1.436047 2.793456 24 C 5.537448 4.938044 3.764285 2.455230 2.420246 25 C 4.154602 3.755560 2.486373 3.722113 1.399243 26 C 3.866638 6.242936 5.753665 10.278343 6.758718 27 C 4.884785 7.246042 6.565723 10.526860 7.380035 28 C 6.140779 8.539153 7.919680 11.864978 8.761944 29 C 6.585651 8.989621 8.556581 12.904605 9.549832 30 C 5.872365 8.207764 7.956100 12.711707 9.085132 31 C 4.525016 6.841375 6.597616 11.465439 7.750615 32 H 6.780041 7.966924 7.062565 8.829025 7.132820 33 H 5.700981 7.616078 7.188854 11.217088 8.037722 34 H 2.481470 4.224677 3.204920 7.087595 3.796198 35 H 2.119680 4.264084 4.328117 9.794126 5.699112 36 H 3.490838 1.079675 2.207518 6.609670 2.938110 37 H 4.822415 2.754812 2.728488 4.585926 2.160050 38 H 6.860745 5.079425 4.649798 2.673079 3.404079 39 H 6.179349 5.874706 4.633345 2.675295 3.403526 40 H 3.775081 4.020370 2.684437 4.596284 2.149502 41 H 4.907962 7.152622 6.297676 9.772817 6.925309 42 H 7.651337 10.057702 9.634828 13.924541 10.622261 43 H 6.514104 8.762515 8.651963 13.599479 9.855863 44 H 3.363593 5.099465 4.955986 9.799499 6.064733 45 H 2.570048 3.919293 3.501417 8.039275 4.420384 46 H 2.772238 4.812543 4.207008 8.592366 5.106188 47 H 2.698696 4.503844 4.416051 9.461362 5.608306 48 H 3.440157 5.718016 5.414204 10.252378 6.540124 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412896 2.787971 2.408521 1.386191 0.000000 26 C 8.012307 9.052134 9.014320 7.922951 6.718142 27 C 8.692123 9.598365 9.362286 8.159021 7.080266 28 C 10.075353 10.982253 10.724396 9.501511 8.446426 29 C 10.825132 11.831686 11.701238 10.534209 9.397815 30 C 10.294998 11.401534 11.433209 10.360139 9.134962 31 C 8.937157 10.067613 10.158358 9.135163 7.878190 32 H 7.880219 8.311919 8.044976 7.305311 6.819402 33 H 9.037125 9.991908 10.050037 9.160606 8.115554 34 H 5.110717 5.994675 5.835182 4.726590 3.549397 35 H 6.792846 8.061728 8.388441 7.536658 6.163752 36 H 2.942338 4.260802 5.270689 5.277370 4.277870 37 H 1.084641 2.134103 3.386311 3.871409 3.400323 38 H 2.147904 1.083961 2.155578 3.405553 3.871896 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393802 3.871540 3.392019 2.143661 1.083586 41 H 8.256280 9.047644 8.679520 7.423673 6.446614 42 H 11.903485 12.899087 12.741062 11.554625 10.439840 43 H 11.018186 12.176877 12.292371 11.266048 10.008245 44 H 7.000125 8.154183 8.478721 7.726793 6.501478 45 H 5.336853 6.428467 6.730383 6.030566 4.854795 46 H 6.465621 7.451440 7.321023 6.159118 4.928306 47 H 6.815407 7.970547 8.111129 7.135638 5.820570 48 H 7.845766 8.947514 8.940199 7.825681 6.543618 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428310 1.385236 0.000000 30 C 2.442498 2.786107 2.381922 1.390372 0.000000 31 C 1.394708 2.379140 2.721585 2.393541 1.384112 32 H 5.588971 5.528939 6.322406 7.096236 7.144136 33 H 3.023829 3.480669 3.855755 3.864090 3.446811 34 H 3.197694 3.607132 4.991968 5.875994 5.636105 35 H 2.754827 4.036852 4.995668 5.051047 4.095088 36 H 7.296102 8.320880 9.608739 10.028327 9.201684 37 H 8.305280 9.125369 10.493519 11.128348 10.474018 38 H 10.022476 10.613250 11.997737 12.816772 12.340941 39 H 8.154279 8.206779 9.497267 10.623196 10.590224 40 H 5.914953 6.162818 7.507651 8.508344 8.336485 41 H 2.145052 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146329 1.083171 2.163020 43 H 3.409394 3.869070 3.378800 2.163071 1.083478 44 H 2.742125 3.978638 4.912117 4.969503 4.043584 45 H 3.460849 4.470140 5.690292 6.118080 5.425900 46 H 3.332959 3.680900 4.777374 5.484309 5.256250 47 H 4.013251 4.746125 5.673336 5.998717 5.435554 48 H 2.670734 3.206793 3.962181 4.280357 3.887631 31 32 33 34 35 31 C 0.000000 32 H 6.439363 0.000000 33 H 2.994055 4.160184 0.000000 34 H 4.436752 4.953793 4.880526 0.000000 35 H 2.819297 7.125993 4.743064 3.509946 0.000000 36 H 7.838011 8.775802 8.548791 5.263596 5.209432 37 H 9.094830 8.332720 9.211979 5.639260 6.803563 38 H 10.992830 9.053379 10.825937 7.014347 8.929194 39 H 9.440706 7.361168 9.436616 5.011229 8.075693 40 H 7.137074 6.476478 7.538168 2.776273 5.624063 41 H 3.366584 5.174904 4.046758 3.163915 4.519905 42 H 3.386850 7.860342 4.626254 6.928847 6.059041 43 H 2.134960 7.939554 3.984800 6.557971 4.567218 44 H 2.809863 5.157843 2.720551 3.624611 2.575036 45 H 4.109250 4.588654 3.806999 2.528587 3.066306 46 H 4.263250 7.366511 6.151113 2.671096 3.060888 47 H 4.439937 8.572590 6.761862 3.919016 2.516865 48 H 3.085724 7.837853 5.633276 3.762649 2.474313 36 37 38 39 40 36 H 0.000000 37 H 2.338286 0.000000 38 H 4.727929 2.459890 0.000000 39 H 6.287878 4.955361 4.299529 0.000000 40 H 4.742964 4.295671 4.955473 2.474567 0.000000 41 H 8.228333 8.801281 10.084805 7.368888 5.484664 42 H 11.092428 12.211488 13.888517 11.603281 9.530818 43 H 9.706875 11.113037 13.084241 11.548908 9.251685 44 H 5.989999 6.998919 8.950036 8.253441 6.083011 45 H 4.825386 5.436120 7.239959 6.608440 4.564022 46 H 5.823910 6.904159 8.479698 6.379512 4.038216 47 H 5.396297 7.008754 8.906541 7.545380 5.146796 48 H 6.716039 8.127196 9.938992 8.087309 5.699833 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950665 2.521032 0.000000 44 H 4.460337 5.965961 4.524027 0.000000 45 H 4.538969 7.172952 6.080328 1.773379 0.000000 46 H 3.519513 6.445622 6.091323 4.761689 4.401844 47 H 4.914023 6.919838 6.017111 4.919056 4.847790 48 H 3.562784 5.182941 4.587413 4.429206 4.751764 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773576 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729496 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5800986924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5376479411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000057 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3666 3559. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3669 3482. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 0.000000043 -0.000000146 2 9 0.000000113 0.000000976 0.000000847 3 9 -0.000000540 0.000000866 0.000000257 4 8 -0.000000529 -0.000000501 0.000000404 5 7 -0.000000068 -0.000000015 -0.000000129 6 7 -0.000000321 -0.000000369 -0.000000029 7 7 0.000001257 0.000000218 0.000000986 8 7 0.000000458 -0.000000308 0.000000391 9 7 -0.000000537 -0.000001717 -0.000001526 10 6 0.000000937 -0.000000411 0.000000104 11 6 0.000000646 -0.000000199 0.000000785 12 6 0.000000589 0.000000292 0.000001597 13 6 0.000000688 0.000000220 0.000000074 14 6 -0.000000137 0.000000467 0.000000253 15 6 -0.000000756 0.000000837 -0.000001139 16 6 0.000000009 0.000001032 0.000000112 17 6 0.000000158 0.000000081 0.000000355 18 6 -0.000000461 -0.000000933 -0.000000176 19 6 -0.000000232 -0.000001963 -0.000001455 20 6 0.000000315 -0.000000847 -0.000000494 21 6 -0.000000277 -0.000000961 -0.000000814 22 6 -0.000000194 -0.000001217 -0.000000376 23 6 0.000000237 -0.000001688 -0.000000305 24 6 0.000000238 -0.000001230 -0.000001103 25 6 -0.000000924 -0.000000273 -0.000000332 26 6 0.000000019 0.000001110 0.000000653 27 6 -0.000000438 0.000000662 -0.000000033 28 6 0.000000259 0.000000417 -0.000000384 29 6 -0.000000101 0.000001348 0.000000936 30 6 -0.000000068 0.000001452 0.000000511 31 6 0.000000122 0.000000167 0.000000427 32 1 0.000000508 -0.000000748 0.000000543 33 1 0.000000338 0.000000208 0.000000739 34 1 -0.000000451 0.000000438 -0.000000953 35 1 -0.000000184 0.000000844 0.000000043 36 1 0.000000194 -0.000000082 -0.000000314 37 1 0.000000308 -0.000000855 -0.000000404 38 1 0.000000193 -0.000001503 -0.000000626 39 1 -0.000000366 -0.000001138 -0.000001008 40 1 -0.000000268 -0.000000604 -0.000000467 41 1 -0.000000311 0.000000549 -0.000000041 42 1 -0.000000098 0.000001462 0.000000499 43 1 0.000000070 0.000001449 0.000000799 44 1 0.000001101 0.000000159 0.000000996 45 1 -0.000000273 0.000000030 0.000000350 46 1 -0.000000535 0.000000639 -0.000000220 47 1 -0.000000425 0.000000775 -0.000000196 48 1 -0.000000278 0.000000823 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000874 RMS 0.000000229 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 DE= -8.87D-11 DEPred=-2.00D-10 R= 4.43D-01 Trust test= 4.43D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00170 0.00324 0.00406 0.00558 Eigenvalues --- 0.00658 0.00789 0.00988 0.01128 0.01405 Eigenvalues --- 0.01502 0.01687 0.01754 0.01916 0.01968 Eigenvalues --- 0.02017 0.02052 0.02100 0.02127 0.02149 Eigenvalues --- 0.02167 0.02188 0.02208 0.02233 0.02316 Eigenvalues --- 0.02335 0.02428 0.02487 0.02604 0.02658 Eigenvalues --- 0.02721 0.03020 0.03295 0.03746 0.04241 Eigenvalues --- 0.04304 0.04734 0.04929 0.05264 0.05425 Eigenvalues --- 0.05541 0.05619 0.06074 0.06562 0.06809 Eigenvalues --- 0.07211 0.07758 0.08270 0.08561 0.11151 Eigenvalues --- 0.11669 0.13101 0.13493 0.13636 0.14208 Eigenvalues --- 0.14458 0.14717 0.15152 0.15438 0.15529 Eigenvalues --- 0.15700 0.15779 0.16000 0.16273 0.16528 Eigenvalues --- 0.17700 0.18012 0.18766 0.19280 0.20098 Eigenvalues --- 0.20456 0.20945 0.21566 0.21666 0.22069 Eigenvalues --- 0.22360 0.22845 0.23090 0.23464 0.23810 Eigenvalues --- 0.24215 0.24533 0.24817 0.25828 0.26183 Eigenvalues --- 0.27310 0.28266 0.28428 0.29961 0.30703 Eigenvalues --- 0.31585 0.32157 0.33155 0.33738 0.34120 Eigenvalues --- 0.34546 0.34561 0.34696 0.34729 0.35239 Eigenvalues --- 0.35472 0.35514 0.35634 0.35644 0.35800 Eigenvalues --- 0.35878 0.35909 0.36270 0.36377 0.36542 Eigenvalues --- 0.37207 0.37814 0.38915 0.40005 0.41002 Eigenvalues --- 0.42037 0.43039 0.43695 0.44446 0.45268 Eigenvalues --- 0.45735 0.46465 0.47470 0.47530 0.47877 Eigenvalues --- 0.48727 0.49458 0.49871 0.50704 0.51593 Eigenvalues --- 0.52380 0.53266 0.53643 0.54939 0.58680 Eigenvalues --- 0.61063 0.65501 1.24897 Eigenvalue 1 is 1.76D-06 Eigenvector: D65 D63 D67 D66 D64 1 0.32348 0.32006 0.29434 0.21287 0.20946 D68 D76 D43 D75 D42 1 0.18373 -0.17893 -0.17190 -0.15281 -0.15272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 139 138 137 136 135 RFO step: Lambda=-3.11763765D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06313 0.03255 0.17802 0.00670 0.71960 Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00001 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.032494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989273 7.925949 6.668461 2 9 0 -2.028058 10.802605 2.837265 3 9 0 2.391048 9.503379 -0.018432 4 8 0 1.075315 8.397804 4.446919 5 7 0 1.120141 11.156056 5.091845 6 7 0 2.129768 10.893254 5.951663 7 7 0 2.734149 12.507235 4.485913 8 7 0 -0.506306 7.357939 6.483815 9 7 0 3.780757 4.283853 11.991846 10 6 0 3.069051 11.728029 5.548366 11 6 0 1.502057 12.113207 4.226200 12 6 0 -0.106727 10.393195 5.136837 13 6 0 -0.065834 9.168228 4.182017 14 6 0 -1.361364 8.310763 4.364325 15 6 0 -1.360448 7.093215 3.428878 16 6 0 -1.492520 7.854235 5.793694 17 6 0 -2.206013 7.240225 8.036244 18 6 0 -0.887192 7.011811 7.763671 19 6 0 2.993709 4.748797 11.278658 20 6 0 0.112507 6.436676 8.682814 21 6 0 -0.104899 6.412633 10.065321 22 6 0 0.834177 5.857650 10.919688 23 6 0 2.016728 5.323042 10.396626 24 6 0 2.249628 5.351276 9.017795 25 6 0 1.301590 5.905067 8.171588 26 6 0 0.050726 9.656785 2.740813 27 6 0 1.176470 9.341437 1.982415 28 6 0 1.295306 9.822029 0.688308 29 6 0 0.327043 10.619294 0.100331 30 6 0 -0.801631 10.940767 0.845907 31 6 0 -0.918369 10.458462 2.138005 32 1 0 4.028764 11.781427 6.041988 33 1 0 0.858185 12.485152 3.442117 34 1 0 0.938901 7.978453 5.313669 35 1 0 -2.220430 8.942549 4.126730 36 1 0 -2.753918 7.027423 8.941900 37 1 0 -1.006031 6.846949 10.484580 38 1 0 0.661394 5.844275 11.989706 39 1 0 3.167988 4.938833 8.615820 40 1 0 1.476341 5.924348 7.102360 41 1 0 1.956671 8.728666 2.413375 42 1 0 0.456212 10.978433 -0.913373 43 1 0 -1.590933 11.560755 0.437810 44 1 0 -0.943697 11.046087 4.885624 45 1 0 -0.221445 10.056421 6.167722 46 1 0 -0.473936 6.482380 3.610632 47 1 0 -2.250556 6.482284 3.596844 48 1 0 -1.354409 7.413678 2.384656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886425 0.000000 3 F 8.726436 5.419546 0.000000 4 O 4.656047 4.243227 4.784643 0.000000 5 N 5.459541 3.888344 5.519192 2.833000 0.000000 6 N 5.960141 5.195692 6.135312 3.098934 1.351924 7 N 7.649134 5.320002 5.424942 4.431780 2.190402 8 N 2.553792 5.242021 7.434836 2.780610 4.359885 9 N 9.350753 12.650803 13.168961 9.009436 10.095348 10 C 7.239732 5.846965 6.033074 4.034670 2.081782 11 C 6.608314 4.013544 5.061462 3.746337 1.345861 12 C 4.091729 3.024427 5.797193 2.419668 1.445401 13 C 4.033876 2.886152 4.877742 1.402122 2.487123 14 C 2.847317 2.997611 5.891646 2.439631 3.844846 15 C 3.720406 3.815139 5.636183 2.944707 5.042366 16 C 1.735116 4.209532 7.182102 2.950093 4.268560 17 C 1.718879 6.304888 9.546342 4.999036 5.921699 18 C 2.540448 6.319903 8.804311 4.095516 5.323796 19 C 8.194161 11.537931 12.271654 7.979232 9.101641 20 C 3.987052 7.603538 9.503057 4.766112 6.015224 21 C 4.706208 8.672669 10.838106 6.074558 6.981135 22 C 6.080259 9.898006 11.634331 6.957533 7.881537 23 C 6.762720 10.174962 11.228926 6.763094 7.935277 24 C 6.292407 9.285178 9.945519 5.617228 7.098189 25 C 4.975426 7.970410 9.011725 4.487549 6.090207 26 C 5.259639 2.375615 3.621336 2.354912 2.986438 27 C 6.427756 3.624193 2.346234 2.640919 3.600635 28 C 7.597037 4.077290 1.342263 4.025416 4.604503 29 C 7.835330 3.615372 2.349358 4.938396 5.082552 30 C 6.912095 2.342801 3.606434 4.791333 4.665571 31 C 5.588139 1.356026 4.063822 3.681327 3.656136 32 H 8.031813 6.921954 6.678346 4.766132 3.123132 33 H 6.782224 3.395175 4.818302 4.214639 2.134648 34 H 4.155570 4.786570 5.732838 0.972481 3.190487 35 H 2.843413 2.271461 6.225964 3.355772 4.121950 36 H 2.455863 7.214253 10.624904 6.061834 6.846668 37 H 4.433988 8.670247 11.353855 6.571948 7.222921 38 H 6.780588 10.751063 12.671863 7.974050 8.718139 39 H 7.115260 9.735215 9.797399 5.807194 7.434106 40 H 4.912879 7.366765 8.021959 3.651051 5.616031 41 H 6.573619 4.512091 2.588928 2.240883 3.710283 42 H 8.869794 4.502199 2.592353 5.981276 6.044418 43 H 7.347665 2.554065 4.505233 5.760737 5.401272 44 H 4.134991 2.330429 6.127824 3.358909 2.077028 45 H 3.528529 3.861682 6.737913 2.719146 2.041215 46 H 4.214396 4.655936 5.523104 2.601616 5.155416 47 H 3.473428 4.392225 6.613753 3.931064 5.953215 48 H 4.613696 3.484750 4.916313 3.335415 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441905 6.403703 0.000000 9 N 9.104601 11.182953 7.626750 0.000000 10 C 1.319753 1.359458 5.723279 9.871207 0.000000 11 C 2.204434 1.319378 5.634086 11.260396 2.086134 12 C 2.432265 3.600478 3.344666 9.971346 3.469395 13 C 3.305757 4.368206 2.961323 9.982324 4.271650 14 C 4.623517 5.865014 2.476133 10.041737 5.719111 15 C 5.743374 6.869837 3.183124 10.375400 6.752347 16 C 4.730916 6.420704 1.301997 8.886629 5.989524 17 C 6.040621 8.046829 2.304972 7.760692 7.359092 18 C 5.239372 7.352380 1.379460 6.863597 6.542335 19 C 8.177874 10.315140 6.484462 1.159420 9.030593 20 C 5.602643 7.831900 2.463179 5.388915 6.823806 21 C 6.480115 8.736942 3.725844 4.831307 7.663568 22 C 7.191463 9.445651 4.870804 3.508375 8.264812 23 C 7.127253 9.330801 5.081004 2.595465 8.101659 24 C 6.334749 8.484130 4.247696 3.511229 7.305571 25 C 5.522314 7.695781 2.868432 4.834147 6.626620 26 C 4.020054 4.286164 4.427758 11.329746 4.613316 27 C 4.367133 4.326217 5.198904 11.513044 4.689743 28 C 5.435693 4.868512 6.550225 12.830388 5.513544 29 C 6.128863 5.347132 7.216632 13.909496 6.199111 30 C 5.887623 5.310858 6.686545 13.767525 6.141260 31 C 4.901446 4.801149 5.354354 12.542159 5.398321 32 H 2.098379 2.150394 6.350537 9.574755 1.080539 33 H 3.232474 2.146914 6.115724 12.202484 3.146021 34 H 3.212672 4.941453 1.960332 8.143971 4.318789 35 H 5.104886 6.114234 3.317388 10.935162 6.144799 36 H 6.909165 8.944442 3.347116 7.715654 8.216979 37 H 6.837627 9.056035 4.064105 5.635127 8.049685 38 H 8.006639 10.246865 5.828339 3.487886 9.050206 39 H 6.605358 8.632789 4.888554 3.493141 7.450654 40 H 5.142090 7.194600 2.523622 5.648773 6.215652 41 H 4.151492 4.379209 4.951124 10.715911 4.479032 42 H 7.066595 6.056279 8.291731 14.913574 7.010198 43 H 6.685189 5.999108 7.442732 14.673244 6.918179 44 H 3.256683 3.977597 4.043261 10.887914 4.123884 45 H 2.505030 4.191719 2.731824 9.124724 3.742358 46 H 5.631653 6.881628 3.003803 9.653014 6.620000 47 H 6.647487 7.870055 3.484794 10.568155 7.721690 48 H 6.080335 6.861189 4.186346 11.334189 6.941878 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336636 1.553672 0.000000 14 C 4.762021 2.550963 1.564251 0.000000 15 C 5.833522 3.921582 2.559086 1.535410 0.000000 16 C 5.437221 2.966176 2.521807 1.506225 2.487760 17 C 7.211947 4.770198 4.811718 3.916947 4.686621 18 C 6.651801 4.352372 4.260634 3.669832 4.361310 19 C 10.305180 8.899095 8.902499 8.914161 9.277609 20 C 7.349507 5.317523 5.267859 4.932934 5.495860 21 C 8.317102 6.335206 6.496775 6.138644 6.788370 22 C 9.185904 7.409307 7.560830 7.335594 7.902862 23 C 9.189417 7.607950 7.598940 7.531709 7.942817 24 C 8.321175 6.784924 6.581430 6.591859 6.877717 25 C 7.358483 5.597889 5.332423 5.232012 5.566996 26 C 3.216636 2.511577 1.526219 2.538023 3.006116 27 C 3.580962 3.564150 2.532108 3.629929 3.685472 28 C 4.220062 4.699078 3.806070 4.780683 4.691501 29 C 4.542602 5.060205 4.349726 5.134363 5.134208 30 C 4.255347 4.381188 3.848757 4.428261 4.667727 31 C 3.599611 3.107413 2.563105 3.124957 3.631346 32 H 3.129124 4.455197 5.201349 6.626730 7.606003 33 H 1.080602 2.859968 3.521825 4.816886 5.830565 34 H 4.312299 2.637344 1.925017 2.510558 3.102110 35 H 4.890795 2.755437 2.167089 1.092521 2.155598 36 H 8.137343 5.728399 5.870718 4.953823 5.686783 37 H 8.555191 6.479426 6.781932 6.302898 7.068889 38 H 10.013903 8.261023 8.516896 8.265685 8.884564 39 H 8.574131 7.251010 6.928491 7.068249 7.214739 40 H 6.824583 5.132248 4.629196 4.609162 4.786239 41 H 3.866280 3.800725 2.722468 3.871718 3.835260 42 H 5.366257 6.104461 5.432530 6.186610 6.103304 43 H 4.921757 5.064278 4.697787 5.102222 5.381313 44 H 2.748691 1.090823 2.189078 2.815705 4.233318 45 H 3.312150 1.090551 2.180854 2.756624 4.192753 46 H 5.999140 4.214097 2.776114 2.167618 1.091814 47 H 6.795991 4.718348 3.511372 2.173252 1.092585 48 H 5.799677 4.243669 2.823009 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736590 6.614950 5.704188 0.000000 20 C 3.596192 2.537573 1.474788 4.229500 0.000000 21 C 4.717045 3.035909 2.503715 3.720472 1.399704 22 C 5.972913 4.412314 3.775664 2.453975 2.420679 23 C 6.317337 5.203704 4.268155 1.436046 2.793455 24 C 5.537446 4.938047 3.764285 2.455227 2.420246 25 C 4.154599 3.755562 2.486372 3.722111 1.399242 26 C 3.866636 6.242934 5.753666 10.278341 6.758719 27 C 4.884785 7.246043 6.565728 10.526863 7.380040 28 C 6.140778 8.539153 7.919684 11.864981 8.761949 29 C 6.585647 8.989617 8.556582 12.904606 9.549834 30 C 5.872360 8.207756 7.956097 12.711703 9.085130 31 C 4.525009 6.841367 6.597613 11.465434 7.750612 32 H 6.780050 7.966933 7.062581 8.829039 7.132838 33 H 5.700976 7.616074 7.188855 11.217087 8.037723 34 H 2.481464 4.224675 3.204921 7.087596 3.796200 35 H 2.119682 4.264085 4.328120 9.794125 5.699114 36 H 3.490837 1.079674 2.207518 6.609674 2.938112 37 H 4.822417 2.754808 2.728488 4.585927 2.160049 38 H 6.860747 5.079425 4.649799 2.673080 3.404079 39 H 6.179345 5.874709 4.633344 2.675293 3.403526 40 H 3.775077 4.020374 2.684436 4.596281 2.149502 41 H 4.907963 7.152625 6.297683 9.772822 6.925317 42 H 7.651334 10.057698 9.634828 13.924542 10.622263 43 H 6.514097 8.762506 8.651958 13.599474 9.855860 44 H 3.363587 5.099455 4.955979 9.799485 6.064724 45 H 2.570049 3.919292 3.501417 8.039263 4.420380 46 H 2.772230 4.812532 4.206995 8.592351 5.106175 47 H 2.698707 4.503858 4.416063 9.461372 5.608319 48 H 3.440161 5.718021 5.414203 10.252366 6.540120 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012313 9.052138 9.014320 7.922946 6.718137 27 C 8.692133 9.598374 9.362291 8.159021 7.080265 28 C 10.075363 10.982262 10.724402 9.501512 8.446426 29 C 10.825138 11.831692 11.701240 10.534207 9.397812 30 C 10.295001 11.401536 11.433208 10.360133 9.134956 31 C 8.937159 10.067613 10.158354 9.135155 7.878182 32 H 7.880249 8.311948 8.044992 7.305313 6.819404 33 H 9.037138 9.991918 10.050037 9.160594 8.115542 34 H 5.110725 5.994683 5.835184 4.726586 3.549391 35 H 6.792851 8.061731 8.388442 7.536656 6.163750 36 H 2.942336 4.260803 5.270694 5.277376 4.277875 37 H 1.084641 2.134103 3.386311 3.871410 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143660 1.083586 41 H 8.256292 9.047656 8.679527 7.423675 6.446616 42 H 11.903491 12.899093 12.741065 11.554624 10.439838 43 H 11.018186 12.176877 12.292368 11.266041 10.008237 44 H 7.000124 8.154179 8.478709 7.726773 6.501458 45 H 5.336858 6.428467 6.730374 6.030548 4.854776 46 H 6.465606 7.451425 7.321010 6.159107 4.928296 47 H 6.815416 7.970558 8.111141 7.135653 5.820585 48 H 7.845762 8.947508 8.940190 7.825670 6.543609 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588976 5.528949 6.322415 7.096238 7.144137 33 H 3.023818 3.480658 3.855744 3.864074 3.446798 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754822 4.036846 4.995661 5.051038 4.095078 36 H 7.296098 8.320880 9.608737 10.028321 9.201674 37 H 8.305289 9.125381 10.493531 11.128356 10.474022 38 H 10.022483 10.613261 11.997749 12.816780 12.340946 39 H 8.154269 8.206773 9.497263 10.623190 10.590215 40 H 5.914942 6.162812 7.507646 8.508337 8.336475 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742125 3.978638 4.912119 4.969504 4.043586 45 H 3.460851 4.470141 5.690295 6.118080 5.425901 46 H 3.332972 3.680915 4.777390 5.484327 5.256264 47 H 4.013246 4.746119 5.673325 5.998706 5.435542 48 H 2.670726 3.206774 3.962164 4.280350 3.887630 31 32 33 34 35 31 C 0.000000 32 H 6.439367 0.000000 33 H 2.994048 4.160185 0.000000 34 H 4.436748 4.953818 4.880528 0.000000 35 H 2.819287 7.126000 4.743058 3.509940 0.000000 36 H 7.838001 8.775809 8.548785 5.263595 5.209432 37 H 9.094834 8.332757 9.211998 5.639271 6.803570 38 H 10.992833 9.053414 10.825953 7.014356 8.929200 39 H 9.440694 7.361157 9.436595 5.011220 8.075688 40 H 7.137061 6.476467 7.538146 2.776257 5.624058 41 H 3.366582 5.174916 4.046747 3.163918 4.519901 42 H 3.386850 7.860342 4.626237 6.928847 6.059032 43 H 2.134960 7.939553 3.984789 6.557968 4.567209 44 H 2.809867 5.157836 2.720552 3.624606 2.575042 45 H 4.109253 4.588653 3.807002 2.528588 3.066317 46 H 4.263260 7.366526 6.151115 2.671082 3.060888 47 H 4.439924 8.572603 6.761852 3.919011 2.516862 48 H 3.085722 7.837848 5.633262 3.762627 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338277 0.000000 38 H 4.727929 2.459891 0.000000 39 H 6.287886 4.955361 4.299529 0.000000 40 H 4.742971 4.295670 4.955472 2.474565 0.000000 41 H 8.228336 8.801295 10.084818 7.368884 5.484659 42 H 11.092422 12.211496 13.888525 11.603276 9.530813 43 H 9.706863 11.113040 13.084243 11.548897 9.251674 44 H 5.989986 6.998924 8.950036 8.253415 6.082985 45 H 4.825382 5.436133 7.239964 6.608415 4.563995 46 H 5.823900 6.904143 8.479683 6.379503 4.038210 47 H 5.396312 7.008761 8.906551 7.545395 5.146814 48 H 6.716046 8.127196 9.938988 8.087295 5.699822 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460334 5.965961 4.524030 0.000000 45 H 4.538969 7.172951 6.080329 1.773376 0.000000 46 H 3.519527 6.445641 6.091336 4.761691 4.401844 47 H 4.914020 6.919827 6.017098 4.919058 4.847800 48 H 3.562761 5.182935 4.587417 4.429212 4.751766 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327631 0.0729496 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5802939610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5378431961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000019 -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 8.44D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3666 3559. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2601 483. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 0.000000306 0.000000119 2 9 0.000000158 0.000001029 0.000000741 3 9 -0.000000255 0.000000834 0.000000024 4 8 -0.000000034 0.000000141 -0.000000121 5 7 0.000000456 0.000000096 0.000000415 6 7 0.000000622 -0.000000373 0.000000569 7 7 0.000000713 -0.000000240 0.000000591 8 7 -0.000000091 0.000000058 -0.000000315 9 7 -0.000000322 -0.000002034 -0.000001379 10 6 0.000000498 -0.000000550 0.000000477 11 6 0.000000354 0.000000119 0.000000679 12 6 0.000000296 0.000000120 0.000000348 13 6 -0.000000140 0.000000342 0.000000251 14 6 -0.000000210 0.000000671 0.000000086 15 6 -0.000000412 0.000000688 -0.000000144 16 6 -0.000000196 0.000000195 -0.000000058 17 6 0.000000064 -0.000000190 -0.000000198 18 6 -0.000000155 -0.000000322 0.000000057 19 6 0.000000087 -0.000001814 -0.000000756 20 6 -0.000000112 -0.000000628 -0.000000377 21 6 0.000000105 -0.000000947 -0.000000396 22 6 -0.000000107 -0.000001228 -0.000000596 23 6 -0.000000204 -0.000001346 -0.000000935 24 6 -0.000000340 -0.000001147 -0.000001072 25 6 -0.000000137 -0.000000866 -0.000000606 26 6 -0.000000074 0.000000550 0.000000309 27 6 -0.000000140 0.000000630 0.000000108 28 6 -0.000000244 0.000001013 0.000000235 29 6 -0.000000138 0.000001110 0.000000502 30 6 0.000000093 0.000001224 0.000000547 31 6 0.000000093 0.000000983 0.000000545 32 1 0.000000652 -0.000000830 0.000000395 33 1 0.000000558 0.000000348 0.000000866 34 1 -0.000000047 -0.000000119 -0.000000104 35 1 -0.000000004 0.000000709 0.000000330 36 1 0.000000072 -0.000000230 -0.000000107 37 1 0.000000198 -0.000000858 -0.000000277 38 1 0.000000117 -0.000001501 -0.000000620 39 1 -0.000000348 -0.000001234 -0.000001029 40 1 -0.000000325 -0.000000585 -0.000000692 41 1 -0.000000214 0.000000367 -0.000000082 42 1 -0.000000119 0.000001379 0.000000548 43 1 0.000000091 0.000001458 0.000000850 44 1 0.000000366 0.000000355 0.000000655 45 1 0.000000299 -0.000000106 0.000000357 46 1 -0.000000525 0.000000542 -0.000000424 47 1 -0.000000513 0.000000877 -0.000000209 48 1 -0.000000496 0.000001003 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002034 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000216 RMS 0.000000053 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 57 58 59 60 61 62 63 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 DE= -5.18D-11 DEPred=-6.03D-11 R= 8.59D-01 Trust test= 8.59D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00004 0.00037 0.00197 0.00225 Eigenvalues --- 0.00419 0.00531 0.00701 0.00817 0.01120 Eigenvalues --- 0.01165 0.01321 0.01406 0.01511 0.01663 Eigenvalues --- 0.01790 0.01860 0.01948 0.01993 0.02031 Eigenvalues --- 0.02067 0.02126 0.02144 0.02174 0.02183 Eigenvalues --- 0.02223 0.02291 0.02319 0.02420 0.02488 Eigenvalues --- 0.02539 0.02752 0.02963 0.03116 0.03343 Eigenvalues --- 0.03794 0.04111 0.04238 0.04468 0.04955 Eigenvalues --- 0.05145 0.05499 0.05776 0.06073 0.06407 Eigenvalues --- 0.06905 0.06989 0.07246 0.08152 0.10043 Eigenvalues --- 0.10581 0.11863 0.12442 0.12789 0.13108 Eigenvalues --- 0.14082 0.14503 0.14740 0.15073 0.15218 Eigenvalues --- 0.15532 0.15677 0.15845 0.15988 0.16140 Eigenvalues --- 0.16659 0.17470 0.17961 0.17992 0.18619 Eigenvalues --- 0.19620 0.20380 0.20792 0.21185 0.21754 Eigenvalues --- 0.21880 0.22151 0.22556 0.22993 0.23054 Eigenvalues --- 0.23659 0.23957 0.24618 0.25443 0.26087 Eigenvalues --- 0.26245 0.26701 0.27678 0.28421 0.30251 Eigenvalues --- 0.30806 0.31216 0.31616 0.32112 0.33307 Eigenvalues --- 0.33795 0.34329 0.34485 0.34579 0.34875 Eigenvalues --- 0.35061 0.35350 0.35440 0.35539 0.35564 Eigenvalues --- 0.35699 0.35814 0.35862 0.36004 0.36347 Eigenvalues --- 0.36767 0.37113 0.38028 0.39074 0.39795 Eigenvalues --- 0.41022 0.41283 0.42974 0.43799 0.44768 Eigenvalues --- 0.45254 0.45263 0.46466 0.46734 0.47326 Eigenvalues --- 0.47993 0.48456 0.49006 0.49196 0.49959 Eigenvalues --- 0.52091 0.53311 0.54138 0.55909 0.57079 Eigenvalues --- 0.61131 0.64746 1.22387 Eigenvalue 1 is 2.18D-09 Eigenvector: D59 D62 D57 D56 D60 1 0.24493 0.23884 0.23301 0.23294 0.22692 D58 D54 D61 D55 D67 1 0.22357 0.22103 0.21749 0.21159 -0.20977 Eigenvalue 2 is 4.26D-05 Eigenvector: D15 D16 D65 D7 D55 1 0.21993 0.20698 0.18792 -0.17832 0.17397 D54 D61 D73 D14 D56 1 0.16458 0.16363 0.16270 0.15751 0.15558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 140 139 138 137 136 RFO step: Lambda=-2.33184121D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.83840 0.24333 0.00753 -0.08710 -0.00216 Iteration 1 RMS(Cart)= 0.00015047 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 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 -0.00001 -0.00001 2.53650 R5 2.64963 0.00000 0.00000 -0.00001 -0.00001 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 -0.00001 -0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04205 R18 2.93601 0.00000 0.00000 0.00001 0.00001 2.93603 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 -0.00001 -0.00001 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00001 0.00001 2.04030 R31 2.78695 0.00000 0.00000 -0.00001 -0.00001 2.78694 R32 2.71373 0.00000 0.00000 -0.00001 -0.00001 2.71372 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00001 0.00001 2.61836 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64307 R40 2.61952 0.00000 0.00000 -0.00001 -0.00001 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86624 0.00000 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0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00001 0.00001 2.09345 A66 2.09806 0.00000 0.00000 -0.00001 -0.00001 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 -0.00001 -0.00001 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00001 0.00001 2.07574 A74 2.13663 0.00000 0.00000 -0.00001 -0.00001 2.13662 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 -0.00001 -0.00001 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11999 A78 2.08116 0.00000 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0.00000 -0.00003 -0.00003 -0.00870 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000838 0.000006 NO RMS Displacement 0.000150 0.000004 NO Predicted change in Energy=-5.738635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989228 7.926059 6.668467 2 9 0 -2.028084 10.802575 2.837302 3 9 0 2.391035 9.503483 -0.018438 4 8 0 1.075358 8.397845 4.446929 5 7 0 1.120074 11.156090 5.091871 6 7 0 2.129698 10.893309 5.951703 7 7 0 2.734093 12.507251 4.485914 8 7 0 -0.506303 7.357875 6.483787 9 7 0 3.780724 4.283765 11.991782 10 6 0 3.068982 11.728079 5.548394 11 6 0 1.502003 12.113215 4.226199 12 6 0 -0.106766 10.393192 5.136863 13 6 0 -0.065807 9.168234 4.182025 14 6 0 -1.361303 8.310707 4.364297 15 6 0 -1.360255 7.093132 3.428881 16 6 0 -1.492497 7.854222 5.793673 17 6 0 -2.205990 7.240333 8.036264 18 6 0 -0.887191 7.011821 7.763662 19 6 0 2.993663 4.748723 11.278616 20 6 0 0.112488 6.436658 8.682801 21 6 0 -0.104811 6.412849 10.065328 22 6 0 0.834254 5.857841 10.919695 23 6 0 2.016689 5.323000 10.396608 24 6 0 2.249486 5.351018 9.017752 25 6 0 1.301452 5.904809 8.171546 26 6 0 0.050731 9.656820 2.740828 27 6 0 1.176477 9.341500 1.982417 28 6 0 1.295291 9.822096 0.688307 29 6 0 0.327002 10.619347 0.100350 30 6 0 -0.801682 10.940771 0.845930 31 6 0 -0.918400 10.458457 2.138026 32 1 0 4.028684 11.781502 6.042035 33 1 0 0.858144 12.485126 3.442086 34 1 0 0.938930 7.978462 5.313660 35 1 0 -2.220397 8.942431 4.126632 36 1 0 -2.753877 7.027595 8.941949 37 1 0 -1.005853 6.847354 10.484591 38 1 0 0.661555 5.844640 11.989730 39 1 0 3.167755 4.938390 8.615761 40 1 0 1.476115 5.923929 7.102301 41 1 0 1.956695 8.728747 2.413376 42 1 0 0.456153 10.978489 -0.913355 43 1 0 -1.591014 11.560724 0.437842 44 1 0 -0.943764 11.046045 4.885652 45 1 0 -0.221468 10.056423 6.167751 46 1 0 -0.473768 6.482307 3.610787 47 1 0 -2.250386 6.482205 3.596729 48 1 0 -1.354053 7.413564 2.384650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886304 0.000000 3 F 8.726408 5.419548 0.000000 4 O 4.656036 4.243227 4.784657 0.000000 5 N 5.459406 3.888310 5.519213 2.832996 0.000000 6 N 5.960011 5.195660 6.135348 3.098923 1.351927 7 N 7.649003 5.319978 5.424896 4.431720 2.190405 8 N 2.553792 5.242006 7.434859 2.780644 4.359928 9 N 9.350735 12.650756 13.168981 9.009410 10.095379 10 C 7.239601 5.846936 6.033080 4.034628 2.081784 11 C 6.608184 4.013518 5.061425 3.746295 1.345863 12 C 4.091594 3.024407 5.797216 2.419677 1.445397 13 C 4.033830 2.886153 4.877740 1.402116 2.487108 14 C 2.847331 2.997618 5.891614 2.439618 3.844841 15 C 3.720516 3.815222 5.636131 2.944641 5.042340 16 C 1.735117 4.209485 7.182096 2.950105 4.268534 17 C 1.718881 6.304793 9.546345 4.999039 5.921596 18 C 2.540442 6.319848 8.804330 4.095531 5.323772 19 C 8.194140 11.537888 12.271689 7.979219 9.101676 20 C 3.987041 7.603495 9.503091 4.766128 6.015234 21 C 4.706201 8.672545 10.838063 6.074489 6.980971 22 C 6.080254 9.897901 11.634304 6.957474 7.881413 23 C 6.762704 10.174922 11.228969 6.763095 7.935307 24 C 6.292384 9.285206 9.945639 5.617308 7.098378 25 C 4.975403 7.970450 9.011852 4.487662 6.090422 26 C 5.259585 2.375612 3.621337 2.354923 2.986421 27 C 6.427724 3.624194 2.346233 2.640933 3.600642 28 C 7.596998 4.077296 1.342258 4.025432 4.604521 29 C 7.835263 3.615372 2.349360 4.938406 5.082553 30 C 6.912003 2.342802 3.606434 4.791341 4.665568 31 C 5.588047 1.356025 4.063824 3.681335 3.656128 32 H 8.031684 6.921926 6.678368 4.766093 3.123134 33 H 6.782101 3.395152 4.818212 4.214589 2.134651 34 H 4.155559 4.786557 5.732850 0.972480 3.190505 35 H 2.843420 2.271451 6.225889 3.355766 4.121980 36 H 2.455880 7.214150 10.624908 6.061833 6.846536 37 H 4.433981 8.670050 11.353743 6.571820 7.222617 38 H 6.780587 10.750916 12.671792 7.973953 8.717923 39 H 7.115234 9.735296 9.797589 5.807332 7.434419 40 H 4.912843 7.366873 8.022170 3.651283 5.616414 41 H 6.573604 4.512088 2.588935 2.240891 3.710292 42 H 8.869724 4.502200 2.592352 5.981286 6.044425 43 H 7.347549 2.554061 4.505235 5.760740 5.401270 44 H 4.134812 2.330400 6.127844 3.358913 2.077032 45 H 3.528408 3.861670 6.737941 2.719167 2.041205 46 H 4.214424 4.656060 5.523212 2.601579 5.155404 47 H 3.473640 4.392236 6.613648 3.931041 5.953205 48 H 4.613842 3.484911 4.916124 3.335242 5.239928 6 7 8 9 10 6 N 0.000000 7 N 2.262441 0.000000 8 N 4.441949 6.403728 0.000000 9 N 9.104643 11.182988 7.626714 0.000000 10 C 1.319755 1.359457 5.723313 9.871253 0.000000 11 C 2.204435 1.319379 5.634116 11.260424 2.086133 12 C 2.432253 3.600480 3.344696 9.971339 3.469388 13 C 3.305736 4.368159 2.961342 9.982292 4.271612 14 C 4.623503 5.864984 2.476117 10.041675 5.719086 15 C 5.743322 6.869765 3.183045 10.375235 6.752274 16 C 4.730890 6.420667 1.301997 8.886596 5.989492 17 C 6.040515 8.046727 2.304980 7.760680 7.358987 18 C 5.239348 7.352352 1.379459 6.863579 6.542309 19 C 8.177921 10.315180 6.484430 1.159420 9.030645 20 C 5.602658 7.831907 2.463170 5.388902 6.823818 21 C 6.479928 8.736760 3.725816 4.831316 7.663376 22 C 7.191318 9.445506 4.870778 3.508386 8.264658 23 C 7.127292 9.330832 5.080982 2.595459 8.101700 24 C 6.334982 8.484343 4.247685 3.511207 7.305815 25 C 5.522575 7.696011 2.868433 4.834126 6.626882 26 C 4.020041 4.286106 4.427774 11.329727 4.613282 27 C 4.367147 4.326158 5.198927 11.513043 4.689725 28 C 5.435722 4.868472 6.550246 12.830395 5.513546 29 C 6.128874 5.347096 7.216638 13.909491 6.199106 30 C 5.887628 5.310842 6.686540 13.767505 6.141258 31 C 4.901442 4.801128 5.354351 12.542133 5.398311 32 H 2.098379 2.150394 6.350570 9.574813 1.080539 33 H 3.232477 2.146916 6.115747 12.202504 3.146022 34 H 3.212687 4.941426 1.960363 8.143948 4.318778 35 H 5.104913 6.114244 3.317396 10.935136 6.144816 36 H 6.909025 8.944310 3.347123 7.715640 8.216839 37 H 6.837288 9.055703 4.064064 5.635151 8.049335 38 H 8.006389 10.246611 5.828308 3.487915 9.049937 39 H 6.605742 8.633154 4.888550 3.493106 7.451065 40 H 5.142547 7.195006 2.523637 5.648751 6.216109 41 H 4.151508 4.379138 4.951152 10.715914 4.479008 42 H 7.066614 6.056255 8.291736 14.913573 7.010204 43 H 6.685193 5.999112 7.442714 14.673214 6.918186 44 H 3.256680 3.977630 4.043267 10.887897 4.123897 45 H 2.505003 4.191714 2.731881 9.124717 3.742338 46 H 5.631596 6.881582 3.003633 9.652739 6.619934 47 H 6.647472 7.869997 3.484785 10.568081 7.721649 48 H 6.080215 6.861041 4.186252 11.333956 6.941725 11 12 13 14 15 11 C 0.000000 12 C 2.525059 0.000000 13 C 3.336599 1.553678 0.000000 14 C 4.762002 2.550974 1.564253 0.000000 15 C 5.833478 3.921586 2.559076 1.535413 0.000000 16 C 5.437189 2.966145 2.521801 1.506222 2.487767 17 C 7.211850 4.770093 4.811688 3.916955 4.686674 18 C 6.651775 4.352334 4.260624 3.669819 4.361276 19 C 10.305212 8.899092 8.902474 8.914106 9.277457 20 C 7.349514 5.317510 5.267854 4.932910 5.495781 21 C 8.316938 6.335054 6.496686 6.138599 6.788325 22 C 9.185776 7.409189 7.560755 7.335549 7.902792 23 C 9.189443 7.607945 7.598925 7.531667 7.942692 24 C 8.321360 6.785039 6.581488 6.591829 6.877549 25 C 7.358688 5.598032 5.332506 5.231993 5.566837 26 C 3.216581 2.511580 1.526220 2.538014 3.006126 27 C 3.580912 3.564168 2.532106 3.629905 3.685434 28 C 4.220028 4.699102 3.806072 4.780658 4.691472 29 C 4.542566 5.060214 4.349724 5.134339 5.134213 30 C 4.255327 4.381193 3.848756 4.428240 4.667757 31 C 3.599589 3.107416 2.563108 3.124944 3.631384 32 H 3.129123 4.455187 5.201314 6.626703 7.605923 33 H 1.080604 2.859984 3.521784 4.816865 5.830528 34 H 4.312285 2.637358 1.925007 2.510528 3.102008 35 H 4.890812 2.755487 2.167098 1.092521 2.155599 36 H 8.137219 5.728274 5.870684 4.953841 5.686862 37 H 8.554888 6.479161 6.781778 6.302837 7.068880 38 H 10.013680 8.260837 8.516783 8.265632 8.884514 39 H 8.574444 7.251213 6.928601 7.068227 7.214535 40 H 6.824947 5.132522 4.629368 4.609156 4.786027 41 H 3.866226 3.800741 2.722459 3.871687 3.835185 42 H 5.366230 6.104473 5.432528 6.186583 6.103306 43 H 4.921753 5.064278 4.697783 5.102198 5.381350 44 H 2.748728 1.090820 2.189081 2.815710 4.233340 45 H 3.312155 1.090551 2.180876 2.756664 4.192772 46 H 5.999128 4.214098 2.776139 2.167612 1.091814 47 H 6.795949 4.718362 3.511368 2.173257 1.092583 48 H 5.799576 4.243652 2.822942 2.173457 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432107 0.000000 18 C 2.226408 1.365928 0.000000 19 C 7.736560 6.614935 5.704169 0.000000 20 C 3.596182 2.537566 1.474784 4.229486 0.000000 21 C 4.717019 3.035915 2.503708 3.720475 1.399702 22 C 5.972890 4.412317 3.775657 2.453980 2.420676 23 C 6.317316 5.203692 4.268143 1.436040 2.793448 24 C 5.537432 4.938025 3.764273 2.455212 2.420241 25 C 4.154593 3.755539 2.486363 3.722096 1.399243 26 C 3.866623 6.242903 5.753658 10.278332 6.758721 27 C 4.884781 7.246036 6.565738 10.526874 7.380062 28 C 6.140769 8.539141 7.919692 11.865000 8.761971 29 C 6.585622 8.989578 8.556568 12.904610 9.549836 30 C 5.872322 8.207693 7.956065 12.711689 9.085113 31 C 4.524973 6.841303 6.597580 11.465413 7.750592 32 H 6.780019 7.966827 7.062555 8.829102 7.132853 33 H 5.700942 7.615986 7.188831 11.217111 8.037727 34 H 2.481468 4.224680 3.204937 7.087584 3.796219 35 H 2.119684 4.264102 4.328126 9.794105 5.699116 36 H 3.490850 1.079678 2.207516 6.609652 2.938097 37 H 4.822377 2.754826 2.728477 4.585941 2.160047 38 H 6.860720 5.079435 4.649793 2.673097 3.404076 39 H 6.179336 5.874682 4.633333 2.675272 3.403521 40 H 3.775076 4.020336 2.684422 4.596267 2.149500 41 H 4.907966 7.152635 6.297705 9.772840 6.925350 42 H 7.651307 10.057658 9.634815 13.924551 10.622266 43 H 6.514045 8.762419 8.651908 13.599449 9.855826 44 H 3.363532 5.099315 4.955917 9.799470 6.064690 45 H 2.570046 3.919187 3.501388 8.039260 4.420373 46 H 2.772174 4.812488 4.206860 8.592090 5.105988 47 H 2.698775 4.504020 4.416120 9.461311 5.608331 48 H 3.440171 5.718089 5.414159 10.252153 6.540015 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407962 1.399224 0.000000 24 C 2.787044 2.424281 1.398650 0.000000 25 C 2.412901 2.787975 2.408520 1.386188 0.000000 26 C 8.012231 9.052073 9.014320 7.923019 6.718228 27 C 8.692073 9.598329 9.362313 8.159119 7.080379 28 C 10.075305 10.982221 10.724429 9.501615 8.446540 29 C 10.825058 11.831630 11.701250 10.534291 9.397905 30 C 10.294902 11.401456 11.433198 10.360195 9.135028 31 C 8.937057 10.067531 10.158339 9.135210 7.878250 32 H 7.880045 8.311781 8.045041 7.305585 6.819687 33 H 9.036989 9.991803 10.050057 9.160753 8.115718 34 H 5.110664 5.994633 5.835187 4.726661 3.549503 35 H 6.792834 8.061718 8.388431 7.536654 6.163757 36 H 2.942353 4.260809 5.270672 5.277338 4.277834 37 H 1.084643 2.134114 3.386319 3.871416 3.400327 38 H 2.147906 1.083962 2.155582 3.405559 3.871901 39 H 3.871042 3.405691 2.155063 1.084010 2.148111 40 H 3.393803 3.871544 3.392019 2.143661 1.083585 41 H 8.256244 9.047621 8.679557 7.423784 6.446743 42 H 11.903413 12.899034 12.741079 11.554712 10.439932 43 H 11.018071 12.176783 12.292345 11.266088 10.008292 44 H 6.999957 8.154048 8.478689 7.726865 6.501569 45 H 5.336698 6.428344 6.730369 6.030668 4.854933 46 H 6.465451 7.451243 7.320775 6.158831 4.928025 47 H 6.815502 7.970613 8.111106 7.135539 5.820471 48 H 7.845690 8.947399 8.940013 7.825448 6.543410 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.406052 1.385572 0.000000 29 C 2.823988 2.428308 1.385239 0.000000 30 C 2.442494 2.786105 2.381927 1.390371 0.000000 31 C 1.394707 2.379142 2.721593 2.393540 1.384110 32 H 5.588949 5.528942 6.322429 7.096244 7.144143 33 H 3.023738 3.480568 3.855661 3.863993 3.446749 34 H 3.197694 3.607143 4.991980 5.875996 5.636099 35 H 2.754783 4.036789 4.995593 5.050964 4.095012 36 H 7.296064 8.320872 9.608725 10.028278 9.201605 37 H 8.305139 9.125255 10.493404 11.128203 10.473850 38 H 10.022375 10.613174 11.997663 12.816673 12.340821 39 H 8.154401 8.206936 9.497432 10.623340 10.590338 40 H 5.915120 6.163017 7.507844 8.508509 8.336620 41 H 2.145051 1.081633 2.146795 3.402992 3.867632 42 H 3.906946 3.403542 2.146327 1.083172 2.163020 43 H 3.409387 3.869066 3.378804 2.163072 1.083477 44 H 2.742123 3.978651 4.912140 4.969510 4.043590 45 H 3.460864 4.470166 5.690323 6.118093 5.425910 46 H 3.333086 3.681016 4.777515 5.484478 5.256411 47 H 4.013214 4.746046 5.673237 5.998628 5.435480 48 H 2.670670 3.206604 3.962024 4.280306 3.887668 31 32 33 34 35 31 C 0.000000 32 H 6.439362 0.000000 33 H 2.994005 4.160186 0.000000 34 H 4.436744 4.953809 4.880505 0.000000 35 H 2.819235 7.126016 4.743069 3.509931 0.000000 36 H 7.837931 8.775663 8.548674 5.263597 5.209460 37 H 9.094661 8.332388 9.211723 5.639159 6.803536 38 H 10.992708 9.053119 10.825752 7.014274 8.929180 39 H 9.440807 7.361620 9.436866 5.011344 8.075692 40 H 7.137204 6.476954 7.538459 2.776493 5.624070 41 H 3.366583 5.174903 4.046657 3.163925 4.519846 42 H 3.386850 7.860360 4.626166 6.928849 6.058954 43 H 2.134953 7.939567 3.984768 6.557958 4.567138 44 H 2.809867 5.157845 2.720608 3.624609 2.575091 45 H 4.109262 4.588627 3.807022 2.528619 3.066409 46 H 4.263390 7.366446 6.151121 2.670950 3.060886 47 H 4.439885 8.572560 6.761799 3.918976 2.516825 48 H 3.085772 7.837679 5.633181 3.762443 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338337 0.000000 38 H 4.727952 2.459904 0.000000 39 H 6.287837 4.955368 4.299534 0.000000 40 H 4.742912 4.295668 4.955477 2.474569 0.000000 41 H 8.228346 8.801185 10.084742 7.369061 5.484887 42 H 11.092379 12.211344 13.888419 11.603432 9.530983 43 H 9.706768 11.112850 13.084104 11.549006 9.251797 44 H 5.989824 6.998642 8.949837 8.253590 6.083208 45 H 4.825253 5.435852 7.239770 6.608619 4.564283 46 H 5.823876 6.904025 8.479520 6.379195 4.037884 47 H 5.396511 7.008911 8.906646 7.545216 5.146602 48 H 6.716148 8.127169 9.938901 8.087025 5.699570 41 42 43 44 45 41 H 0.000000 42 H 4.287202 0.000000 43 H 4.950663 2.521036 0.000000 44 H 4.460346 5.965971 4.524029 0.000000 45 H 4.538993 7.172966 6.080332 1.773371 0.000000 46 H 3.519580 6.445795 6.091480 4.761710 4.401821 47 H 4.913940 6.919739 6.017033 4.919067 4.847855 48 H 3.562525 5.182893 4.587499 4.429251 4.751769 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773570 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327660 0.0729493 0.0654676 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5853652405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5429142787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000046 0.000067 -0.000073 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3248 383. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2932 902. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000858 0.000001393 -0.000000070 2 9 -0.000001091 0.000000575 -0.000000247 3 9 0.000001753 0.000000097 -0.000001887 4 8 0.000002368 0.000001925 -0.000000395 5 7 0.000006113 0.000002060 0.000001032 6 7 0.000000303 0.000002670 0.000000141 7 7 -0.000000761 0.000000666 0.000000708 8 7 -0.000000902 0.000000892 0.000001190 9 7 -0.000001419 -0.000002330 -0.000001951 10 6 0.000000224 -0.000002230 0.000001924 11 6 -0.000001278 -0.000001201 -0.000000240 12 6 0.000001387 -0.000002728 -0.000002282 13 6 -0.000007426 0.000003259 0.000001666 14 6 -0.000003329 0.000000909 -0.000002834 15 6 0.000001367 0.000000874 0.000002119 16 6 -0.000000851 -0.000002826 -0.000000439 17 6 0.000001016 -0.000000088 -0.000001263 18 6 -0.000000376 -0.000000169 -0.000000107 19 6 0.000003836 -0.000001788 0.000003834 20 6 0.000001092 0.000000074 -0.000000173 21 6 0.000000809 -0.000003910 0.000000728 22 6 -0.000000867 0.000000289 -0.000001418 23 6 -0.000002461 -0.000001133 -0.000004652 24 6 -0.000001646 -0.000003247 -0.000000193 25 6 -0.000000315 0.000002074 0.000000635 26 6 0.000002384 -0.000003707 -0.000000189 27 6 -0.000000221 0.000000989 -0.000000246 28 6 -0.000003693 0.000003776 0.000005239 29 6 0.000000990 -0.000002227 -0.000001695 30 6 -0.000000528 0.000001523 0.000000523 31 6 0.000002311 0.000002494 0.000003159 32 1 0.000000988 -0.000001239 -0.000000139 33 1 0.000001229 0.000000431 0.000002356 34 1 0.000001187 -0.000001289 0.000001279 35 1 0.000000968 0.000001183 0.000000929 36 1 0.000000279 0.000000321 -0.000002714 37 1 0.000001807 -0.000001148 -0.000000272 38 1 0.000000439 -0.000002027 -0.000000787 39 1 0.000000252 -0.000001126 -0.000000836 40 1 -0.000000267 -0.000000899 -0.000001255 41 1 -0.000000543 0.000000816 -0.000000675 42 1 -0.000000414 0.000001942 0.000000804 43 1 0.000000043 0.000002694 0.000000065 44 1 -0.000000168 0.000001545 -0.000000143 45 1 0.000000093 -0.000002103 -0.000000437 46 1 -0.000000847 -0.000000097 -0.000001175 47 1 -0.000001678 0.000000405 0.000000607 48 1 -0.000001298 0.000001637 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007426 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005029 RMS 0.000001130 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 DE= 1.54D-09 DEPred=-5.74D-11 R=-2.68D+01 Trust test=-2.68D+01 RLast= 6.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00009 0.00144 0.00190 0.00392 Eigenvalues --- 0.00462 0.00560 0.00637 0.00869 0.01094 Eigenvalues --- 0.01245 0.01278 0.01518 0.01668 0.01735 Eigenvalues --- 0.01809 0.01837 0.01946 0.01992 0.02027 Eigenvalues --- 0.02074 0.02145 0.02163 0.02175 0.02190 Eigenvalues --- 0.02224 0.02274 0.02326 0.02453 0.02479 Eigenvalues --- 0.02627 0.02671 0.02906 0.02955 0.03300 Eigenvalues --- 0.03693 0.04147 0.04405 0.04478 0.04918 Eigenvalues --- 0.05267 0.05485 0.05659 0.05854 0.06426 Eigenvalues --- 0.06964 0.07002 0.07242 0.07644 0.10515 Eigenvalues --- 0.11169 0.12402 0.12515 0.12795 0.13385 Eigenvalues --- 0.13860 0.14556 0.14794 0.15206 0.15348 Eigenvalues --- 0.15538 0.15582 0.15902 0.16000 0.16160 Eigenvalues --- 0.16948 0.17622 0.18030 0.18590 0.18955 Eigenvalues --- 0.19855 0.20365 0.20789 0.21125 0.21650 Eigenvalues --- 0.21868 0.21973 0.22504 0.22856 0.23127 Eigenvalues --- 0.23261 0.23976 0.24414 0.25231 0.25908 Eigenvalues --- 0.26308 0.27058 0.27367 0.27947 0.29413 Eigenvalues --- 0.30722 0.31159 0.31903 0.32267 0.33355 Eigenvalues --- 0.33923 0.34348 0.34414 0.34437 0.34749 Eigenvalues --- 0.34956 0.35141 0.35449 0.35503 0.35610 Eigenvalues --- 0.35627 0.35751 0.35883 0.36002 0.36487 Eigenvalues --- 0.36546 0.36995 0.37348 0.39069 0.39623 Eigenvalues --- 0.40552 0.41906 0.42344 0.43627 0.44307 Eigenvalues --- 0.45093 0.45317 0.45938 0.46598 0.47100 Eigenvalues --- 0.47353 0.48282 0.48638 0.49585 0.50313 Eigenvalues --- 0.51359 0.52656 0.53330 0.54303 0.56797 Eigenvalues --- 0.60345 0.63591 1.22064 Eigenvalue 1 is 1.52D-08 Eigenvector: D60 D54 D62 D56 D61 1 0.25491 0.25421 0.25359 0.25289 0.23402 D55 D57 D59 D58 D14 1 0.23333 0.23166 0.23034 0.21078 0.19142 Eigenvalue 2 is 9.14D-05 Eigenvector: D36 D33 D38 D35 D37 1 0.27010 0.25377 0.22508 0.20875 0.20484 D30 D18 D34 D19 D52 1 0.19584 -0.18905 0.18851 -0.17989 0.17626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 141 140 139 138 137 RFO step: Lambda=-7.18534956D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02123 0.61581 0.35842 0.05208 -0.04754 Iteration 1 RMS(Cart)= 0.00013954 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 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 -0.00001 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53650 0.00000 0.00001 0.00000 0.00001 2.53651 R5 2.64962 0.00000 0.00001 0.00000 0.00001 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00001 1.83773 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 -0.00001 2.54331 R9 2.73141 0.00000 0.00001 0.00000 0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93603 0.00000 -0.00001 0.00000 -0.00001 2.93601 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 -0.00001 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00001 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04030 0.00000 -0.00001 0.00000 -0.00001 2.04029 R31 2.78694 0.00000 0.00001 0.00000 0.00001 2.78694 R32 2.71372 0.00000 0.00001 0.00001 0.00002 2.71374 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61836 0.00000 -0.00001 0.00000 0.00000 2.61836 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64307 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86623 0.00000 0.00001 0.00000 0.00001 1.86624 A3 1.91281 0.00000 0.00000 0.00000 0.00001 1.91282 A4 2.10771 0.00000 0.00002 0.00000 0.00001 2.10773 A5 2.26042 0.00000 -0.00002 0.00000 -0.00002 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95872 0.00000 0.00001 0.00000 0.00001 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20989 A15 1.95480 0.00001 0.00002 0.00000 0.00002 1.95482 A16 1.90522 0.00000 -0.00001 0.00000 -0.00002 1.90520 A17 1.85635 0.00000 0.00001 0.00000 0.00001 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91797 0.00000 -0.00002 0.00001 -0.00002 1.91796 A20 1.89844 0.00000 0.00001 0.00000 0.00001 1.89844 A21 1.91616 0.00000 -0.00001 0.00000 -0.00001 1.91616 A22 1.92925 0.00000 0.00001 0.00000 0.00002 1.92927 A23 1.86728 0.00000 -0.00002 0.00000 -0.00002 1.86726 A24 1.91641 0.00000 -0.00001 0.00000 0.00000 1.91640 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90704 A26 1.92705 0.00000 0.00001 0.00000 0.00001 1.92706 A27 1.94246 0.00000 0.00002 0.00000 0.00002 1.94248 A28 1.92715 0.00000 0.00001 0.00000 0.00001 1.92715 A29 1.88484 0.00000 -0.00001 0.00000 -0.00001 1.88483 A30 1.91545 0.00000 -0.00001 0.00000 -0.00001 1.91544 A31 1.90343 0.00000 0.00000 0.00000 0.00001 1.90344 A32 1.88934 0.00000 -0.00001 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00001 0.00000 0.00001 1.92060 A34 1.92758 0.00000 -0.00001 0.00000 -0.00001 1.92757 A35 1.92814 0.00000 0.00000 0.00000 -0.00001 1.92813 A36 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A37 1.89524 0.00000 0.00001 0.00000 0.00001 1.89525 A38 1.89180 0.00000 -0.00001 0.00000 -0.00001 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14246 0.00000 -0.00002 0.00000 -0.00002 2.14244 A41 2.15623 0.00000 0.00002 0.00000 0.00002 2.15625 A42 1.92610 0.00000 0.00001 0.00000 0.00001 1.92611 A43 2.11167 0.00000 -0.00002 0.00000 -0.00002 2.11165 A44 2.24515 0.00000 0.00001 0.00000 0.00001 2.24516 A45 1.99301 0.00000 -0.00001 0.00000 -0.00001 1.99300 A46 2.08164 0.00000 0.00001 0.00000 0.00001 2.08165 A47 2.20846 0.00000 0.00000 0.00000 0.00001 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00001 2.11413 A49 2.09036 0.00000 0.00001 0.00000 0.00000 2.09036 A50 2.07870 0.00000 -0.00001 0.00000 -0.00001 2.07869 A51 2.10673 0.00000 0.00001 0.00000 0.00001 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07731 0.00000 -0.00001 0.00000 -0.00001 2.07730 A54 2.08901 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10086 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 -0.00001 2.09326 A57 2.09228 0.00000 -0.00001 0.00000 -0.00001 2.09227 A58 2.09472 0.00000 0.00002 0.00000 0.00002 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A63 2.10591 0.00000 0.00000 0.00000 0.00001 2.10592 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 -0.00001 0.00000 -0.00001 2.09345 A66 2.09806 0.00000 0.00001 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00001 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 -0.00001 0.00000 -0.00001 2.07573 A74 2.13662 0.00000 0.00001 0.00000 0.00001 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00001 0.00000 0.00000 2.09984 A77 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08238 0.00000 0.00001 0.00000 0.00000 2.08239 A81 2.08473 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14738 0.00000 0.00000 0.00000 0.00000 2.14738 A84 3.14025 0.00000 -0.00001 0.00001 0.00000 3.14026 A85 3.14356 0.00000 0.00002 -0.00001 0.00002 3.14357 D1 -0.00049 0.00000 -0.00001 0.00001 -0.00001 -0.00050 D2 3.12896 0.00000 -0.00002 0.00000 -0.00002 3.12894 D3 0.00834 0.00000 0.00001 0.00000 0.00000 0.00835 D4 -3.11073 0.00000 0.00001 -0.00001 0.00000 -3.11073 D5 1.21923 0.00000 -0.00002 0.00002 0.00000 1.21923 D6 -0.89755 0.00000 -0.00001 0.00002 0.00000 -0.89755 D7 -2.99643 0.00000 -0.00003 0.00002 -0.00001 -2.99644 D8 0.00642 0.00000 -0.00001 -0.00001 -0.00002 0.00640 D9 3.08279 0.00000 0.00003 0.00001 0.00004 3.08283 D10 -0.00809 0.00000 0.00001 0.00001 0.00002 -0.00807 D11 3.13785 0.00000 0.00002 0.00000 0.00002 3.13788 D12 -3.07703 0.00000 -0.00004 -0.00001 -0.00005 -3.07708 D13 0.06891 0.00000 -0.00002 -0.00003 -0.00004 0.06887 D14 -1.60382 0.00000 0.00002 -0.00003 -0.00002 -1.60384 D15 2.53732 0.00000 0.00001 -0.00003 -0.00002 2.53731 D16 0.49182 0.00000 0.00000 -0.00002 -0.00002 0.49180 D17 1.45810 0.00000 0.00006 0.00000 0.00006 1.45816 D18 -0.68394 0.00000 0.00006 0.00000 0.00006 -0.68388 D19 -2.72944 0.00000 0.00005 0.00001 0.00006 -2.72938 D20 -0.00293 0.00000 0.00001 0.00001 0.00002 -0.00291 D21 3.13183 0.00000 0.00002 0.00000 0.00002 3.13185 D22 -0.00169 0.00000 -0.00001 0.00000 -0.00001 -0.00170 D23 -3.13633 0.00000 -0.00002 0.00001 -0.00001 -3.13634 D24 0.00578 0.00000 0.00000 -0.00001 -0.00001 0.00578 D25 -3.14036 0.00000 -0.00002 0.00001 -0.00001 -3.14037 D26 -0.00753 0.00000 0.00001 -0.00001 0.00001 -0.00752 D27 -3.13687 0.00000 0.00002 0.00000 0.00002 -3.13685 D28 0.01437 0.00000 -0.00001 0.00000 0.00000 0.01437 D29 -3.13850 0.00000 -0.00001 0.00000 -0.00001 -3.13851 D30 0.92972 0.00000 -0.00002 -0.00002 -0.00004 0.92968 D31 3.05420 0.00000 -0.00001 -0.00001 -0.00002 3.05417 D32 -1.11307 0.00000 0.00001 -0.00002 -0.00001 -1.11308 D33 3.05822 0.00000 -0.00002 -0.00003 -0.00004 3.05817 D34 -1.10049 0.00000 -0.00001 -0.00002 -0.00003 -1.10052 D35 1.01543 0.00000 0.00001 -0.00002 -0.00002 1.01541 D36 -1.12957 0.00000 -0.00003 -0.00002 -0.00005 -1.12962 D37 0.99491 0.00000 -0.00002 -0.00001 -0.00003 0.99487 D38 3.11082 0.00000 0.00000 -0.00002 -0.00002 3.11080 D39 -1.03081 0.00000 -0.00007 0.00000 -0.00006 -1.03088 D40 1.10098 0.00000 -0.00006 0.00000 -0.00006 1.10092 D41 -3.11954 0.00000 -0.00007 0.00000 -0.00007 -3.11961 D42 3.13573 0.00000 -0.00006 0.00000 -0.00006 3.13567 D43 -1.01565 0.00000 -0.00006 -0.00001 -0.00006 -1.01571 D44 1.04701 0.00000 -0.00007 0.00000 -0.00007 1.04693 D45 1.03188 0.00000 -0.00007 0.00000 -0.00007 1.03181 D46 -3.11950 0.00000 -0.00007 0.00000 -0.00007 -3.11957 D47 -1.05685 0.00000 -0.00008 0.00000 -0.00008 -1.05692 D48 -0.03446 0.00000 -0.00002 0.00000 -0.00002 -0.03449 D49 -3.14061 0.00000 0.00002 -0.00001 0.00001 -3.14060 D50 2.03899 0.00000 -0.00004 0.00000 -0.00004 2.03895 D51 -1.06715 0.00000 0.00000 -0.00001 -0.00001 -1.06716 D52 -2.13474 0.00000 -0.00003 -0.00001 -0.00004 -2.13478 D53 1.04229 0.00000 0.00001 -0.00001 -0.00001 1.04229 D54 1.00291 0.00000 -0.00011 -0.00003 -0.00014 1.00276 D55 3.10074 0.00000 -0.00011 -0.00003 -0.00014 3.10060 D56 -1.08966 0.00000 -0.00012 -0.00003 -0.00016 -1.08982 D57 -1.13565 0.00000 -0.00013 -0.00003 -0.00015 -1.13580 D58 0.96219 0.00000 -0.00012 -0.00003 -0.00015 0.96204 D59 3.05497 0.00000 -0.00014 -0.00003 -0.00017 3.05480 D60 3.08056 0.00000 -0.00011 -0.00003 -0.00015 3.08041 D61 -1.10480 0.00000 -0.00011 -0.00003 -0.00014 -1.10494 D62 0.98798 0.00000 -0.00013 -0.00003 -0.00016 0.98783 D63 2.36411 0.00000 0.00014 0.00000 0.00013 2.36425 D64 -0.79082 0.00000 0.00013 -0.00001 0.00012 -0.79070 D65 -1.77146 0.00000 0.00015 0.00000 0.00015 -1.77131 D66 1.35679 0.00000 0.00015 -0.00001 0.00014 1.35693 D67 0.30422 0.00000 0.00015 0.00000 0.00015 0.30436 D68 -2.85072 0.00000 0.00014 0.00000 0.00014 -2.85058 D69 -0.01444 0.00000 0.00000 0.00000 0.00000 -0.01444 D70 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D71 3.10243 0.00000 0.00000 0.00001 0.00000 3.10243 D72 -0.02691 0.00000 0.00001 0.00000 0.00001 -0.02690 D73 2.83018 0.00000 0.00015 -0.00002 0.00013 2.83031 D74 -0.31045 0.00000 0.00013 -0.00001 0.00012 -0.31033 D75 -0.32422 0.00000 0.00014 -0.00001 0.00013 -0.32409 D76 2.81833 0.00000 0.00012 -0.00001 0.00011 2.81845 D77 3.12989 0.00000 -0.00001 0.00001 0.00000 3.12990 D78 -0.03197 0.00000 -0.00002 0.00000 -0.00002 -0.03199 D79 -0.01266 0.00000 0.00001 0.00000 0.00002 -0.01264 D80 3.10867 0.00000 0.00000 -0.00001 -0.00001 3.10866 D81 -3.13351 0.00000 0.00003 -0.00001 0.00002 -3.13349 D82 0.00278 0.00000 0.00000 -0.00001 0.00000 0.00278 D83 0.00902 0.00000 0.00001 0.00000 0.00001 0.00903 D84 -3.13787 0.00000 -0.00002 0.00000 -0.00002 -3.13789 D85 0.00730 0.00000 -0.00002 -0.00001 -0.00003 0.00727 D86 3.13878 0.00000 -0.00001 0.00000 -0.00001 3.13877 D87 -3.11427 0.00000 -0.00001 0.00000 0.00000 -3.11427 D88 0.01721 0.00000 0.00001 0.00001 0.00001 0.01723 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D90 0.00180 0.00000 0.00000 0.00000 0.00001 0.00181 D91 0.00832 0.00000 -0.00002 0.00000 -0.00002 0.00831 D92 -3.12973 0.00000 -0.00001 0.00000 -0.00001 -3.12973 D93 3.13976 0.00000 0.00003 0.00000 0.00003 3.13979 D94 0.00054 0.00000 0.00001 0.00000 0.00000 0.00055 D95 -0.00538 0.00000 0.00002 0.00000 0.00002 -0.00536 D96 3.13859 0.00000 0.00000 0.00000 -0.00001 3.13858 D97 -0.00010 0.00000 -0.00002 -0.00001 -0.00003 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00284 0.00000 0.00002 0.00000 0.00003 0.00286 D101 -3.10718 0.00000 0.00002 -0.00001 0.00001 -3.10717 D102 0.02514 0.00000 0.00002 -0.00001 0.00001 0.02515 D103 0.00087 0.00000 -0.00002 0.00000 -0.00002 0.00085 D104 3.13318 0.00000 -0.00002 0.00000 -0.00002 3.13316 D105 -0.02549 0.00000 -0.00004 0.00000 -0.00004 -0.02553 D106 3.10530 0.00000 -0.00001 0.00002 0.00000 3.10530 D107 -3.13267 0.00000 -0.00001 0.00000 -0.00001 -3.13268 D108 -0.00187 0.00000 0.00003 0.00001 0.00003 -0.00184 D109 3.14047 0.00000 0.00001 0.00000 0.00001 3.14048 D110 0.00074 0.00000 -0.00001 0.00000 -0.00001 0.00072 D111 0.00824 0.00000 0.00001 0.00000 0.00000 0.00824 D112 -3.13150 0.00000 -0.00001 -0.00001 -0.00002 -3.13152 D113 -3.14112 0.00000 0.00001 0.00000 0.00002 -3.14110 D114 -0.00085 0.00000 -0.00002 0.00000 -0.00001 -0.00087 D115 -0.00139 0.00000 0.00003 0.00001 0.00004 -0.00135 D116 3.13887 0.00000 0.00000 0.00001 0.00001 3.13888 D117 0.00041 0.00000 -0.00002 0.00000 -0.00002 0.00038 D118 3.14133 0.00000 -0.00003 0.00000 -0.00003 3.14130 D119 -3.13984 0.00000 0.00001 0.00000 0.00001 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13223 0.00000 0.00002 0.00001 0.00003 3.13227 D122 0.00124 0.00000 -0.00001 -0.00001 -0.00001 0.00123 D123 -0.00870 0.00000 0.00003 0.00001 0.00004 -0.00867 D124 -3.13969 0.00000 0.00000 -0.00001 -0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000745 0.000006 NO RMS Displacement 0.000140 0.000004 NO Predicted change in Energy=-1.548714D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989271 7.925957 6.668460 2 9 0 -2.028072 10.802591 2.837249 3 9 0 2.391057 9.503387 -0.018423 4 8 0 1.075318 8.397821 4.446919 5 7 0 1.120140 11.156058 5.091853 6 7 0 2.129741 10.893272 5.951708 7 7 0 2.734164 12.507224 4.485945 8 7 0 -0.506308 7.357936 6.483814 9 7 0 3.780783 4.283848 11.991817 10 6 0 3.069038 11.728034 5.548418 11 6 0 1.502077 12.113198 4.226206 12 6 0 -0.106734 10.393208 5.136832 13 6 0 -0.065835 9.168237 4.182019 14 6 0 -1.361361 8.310770 4.364324 15 6 0 -1.360440 7.093222 3.428877 16 6 0 -1.492518 7.854240 5.793693 17 6 0 -2.206015 7.240231 8.036243 18 6 0 -0.887195 7.011809 7.763670 19 6 0 2.993720 4.748792 11.278645 20 6 0 0.112501 6.436670 8.682811 21 6 0 -0.104887 6.412649 10.065321 22 6 0 0.834195 5.857670 10.919686 23 6 0 2.016732 5.323038 10.396618 24 6 0 2.249612 5.351246 9.017781 25 6 0 1.301571 5.905038 8.171579 26 6 0 0.050725 9.656794 2.740814 27 6 0 1.176475 9.341450 1.982422 28 6 0 1.295308 9.822030 0.688310 29 6 0 0.327035 10.619271 0.100320 30 6 0 -0.801643 10.940742 0.845891 31 6 0 -0.918376 10.458457 2.137998 32 1 0 4.028738 11.781439 6.042068 33 1 0 0.858228 12.485127 3.442098 34 1 0 0.938903 7.978451 5.313661 35 1 0 -2.220427 8.942557 4.126728 36 1 0 -2.753919 7.027436 8.941900 37 1 0 -1.006004 6.846988 10.484587 38 1 0 0.661428 5.844316 11.989707 39 1 0 3.167963 4.938784 8.615804 40 1 0 1.476307 5.924301 7.102348 41 1 0 1.956680 8.728690 2.413392 42 1 0 0.456201 10.978393 -0.913389 43 1 0 -1.590954 11.560712 0.437786 44 1 0 -0.943693 11.046106 4.885599 45 1 0 -0.221471 10.056447 6.167721 46 1 0 -0.473909 6.482408 3.610608 47 1 0 -2.250531 6.482271 3.596862 48 1 0 -1.354436 7.413690 2.384656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886420 0.000000 3 F 8.726433 5.419548 0.000000 4 O 4.656048 4.243228 4.784634 0.000000 5 N 5.459533 3.888369 5.519192 2.832988 0.000000 6 N 5.960116 5.195718 6.135351 3.098948 1.351925 7 N 7.649124 5.320044 5.424950 4.431759 2.190400 8 N 2.553791 5.242027 7.434835 2.780619 4.359887 9 N 9.350760 12.650807 13.168932 9.009429 10.095335 10 C 7.239710 5.847001 6.033111 4.034668 2.081782 11 C 6.608313 4.013583 5.061450 3.746314 1.345860 12 C 4.091728 3.024437 5.797189 2.419669 1.445400 13 C 4.033873 2.886156 4.877741 1.402120 2.487120 14 C 2.847317 2.997604 5.891643 2.439632 3.844842 15 C 3.720409 3.815125 5.636178 2.944707 5.042361 16 C 1.735118 4.209531 7.182098 2.950095 4.268555 17 C 1.718877 6.304887 9.546339 4.999040 5.921692 18 C 2.540448 6.319909 8.804310 4.095525 5.323795 19 C 8.194167 11.537940 12.271639 7.979234 9.101635 20 C 3.987051 7.603546 9.503054 4.766121 6.015225 21 C 4.706212 8.672672 10.838094 6.074556 6.981117 22 C 6.080265 9.898009 11.634315 6.957530 7.881517 23 C 6.762722 10.174969 11.228914 6.763096 7.935271 24 C 6.292403 9.285188 9.945515 5.617239 7.098201 25 C 4.975420 7.970422 9.011727 4.487566 6.090225 26 C 5.259637 2.375615 3.621337 2.354909 2.986440 27 C 6.427754 3.624194 2.346234 2.640911 3.600630 28 C 7.597033 4.077290 1.342263 4.025407 4.604509 29 C 7.835323 3.615372 2.349358 4.938389 5.082574 30 C 6.912089 2.342803 3.606433 4.791329 4.665599 31 C 5.588136 1.356026 4.063823 3.681325 3.656153 32 H 8.031785 6.921991 6.678403 4.766137 3.123132 33 H 6.782234 3.395217 4.818251 4.214601 2.134647 34 H 4.155573 4.786577 5.732827 0.972483 3.190490 35 H 2.843413 2.271449 6.225961 3.355770 4.121946 36 H 2.455862 7.214250 10.624900 6.061837 6.846657 37 H 4.433998 8.670247 11.353841 6.571942 7.222890 38 H 6.780597 10.751064 12.671843 7.974042 8.718108 39 H 7.115257 9.735230 9.797400 5.807211 7.434131 40 H 4.912868 7.366780 8.021970 3.651081 5.616068 41 H 6.573616 4.512091 2.588931 2.240871 3.710265 42 H 8.869785 4.502201 2.592350 5.981267 6.044445 43 H 7.347656 2.554065 4.505233 5.760732 5.401307 44 H 4.135011 2.330433 6.127803 3.358907 2.077025 45 H 3.528519 3.861680 6.737919 2.719166 2.041214 46 H 4.214421 4.655909 5.523062 2.601600 5.155393 47 H 3.473425 4.392228 6.613756 3.931056 5.953210 48 H 4.613684 3.484720 4.916334 3.335437 5.240014 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441902 6.403695 0.000000 9 N 9.104578 11.182908 7.626747 0.000000 10 C 1.319753 1.359458 5.723270 9.871163 0.000000 11 C 2.204436 1.319378 5.634086 11.260370 2.086136 12 C 2.432264 3.600475 3.344682 9.971353 3.469394 13 C 3.305767 4.368203 2.961328 9.982317 4.271655 14 C 4.623516 5.865010 2.476135 10.041733 5.719109 15 C 5.743381 6.869832 3.183120 10.375389 6.752349 16 C 4.730903 6.420693 1.301996 8.886627 5.989510 17 C 6.040594 8.046813 2.304971 7.760704 7.359065 18 C 5.239357 7.352367 1.379460 6.863601 6.542316 19 C 8.177858 10.315106 6.484461 1.159420 9.030559 20 C 5.602632 7.831885 2.463178 5.388920 6.823786 21 C 6.480074 8.736903 3.725842 4.831316 7.663519 22 C 7.191421 9.445606 4.870801 3.508385 8.264757 23 C 7.127237 9.330771 5.081001 2.595468 8.101627 24 C 6.334764 8.484123 4.247692 3.511227 7.305571 25 C 5.522334 7.695783 2.868430 4.834146 6.626627 26 C 4.020078 4.286173 4.427762 11.329737 4.613339 27 C 4.367162 4.326216 5.198905 11.513025 4.689766 28 C 5.435733 4.868532 6.550225 12.830366 5.513585 29 C 6.128912 5.347181 7.216631 13.909481 6.199170 30 C 5.887669 5.310913 6.686546 13.767518 6.141317 31 C 4.901477 4.801183 5.354358 12.542155 5.398358 32 H 2.098379 2.150395 6.350525 9.574699 1.080539 33 H 3.232475 2.146915 6.115724 12.202459 3.146023 34 H 3.212691 4.941443 1.960340 8.143963 4.318791 35 H 5.104880 6.114234 3.317390 10.935159 6.144797 36 H 6.909130 8.944421 3.347114 7.715673 8.216945 37 H 6.837566 9.055983 4.064105 5.635137 8.049617 38 H 8.006580 10.246805 5.828337 3.487899 9.050134 39 H 6.605395 8.632798 4.888552 3.493130 7.450675 40 H 5.142142 7.194625 2.523619 5.648771 6.215690 41 H 4.151512 4.379186 4.951122 10.715885 4.479039 42 H 7.066650 6.056340 8.291728 14.913555 7.010267 43 H 6.685237 5.999177 7.442731 14.673239 6.918243 44 H 3.256677 3.977590 4.043290 10.887935 4.123878 45 H 2.505022 4.191713 2.731851 9.124749 3.742351 46 H 5.631649 6.881595 3.003816 9.653017 6.619983 47 H 6.647482 7.870052 3.484766 10.568116 7.721685 48 H 6.080365 6.861206 4.186349 11.334192 6.941907 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336629 1.553672 0.000000 14 C 4.762018 2.550962 1.564249 0.000000 15 C 5.833515 3.921582 2.559085 1.535411 0.000000 16 C 5.437218 2.966180 2.521806 1.506226 2.487759 17 C 7.211944 4.770202 4.811716 3.916947 4.686622 18 C 6.651800 4.352385 4.260638 3.669834 4.361309 19 C 10.305162 8.899108 8.902498 8.914161 9.277603 20 C 7.349504 5.317539 5.267863 4.932935 5.495856 21 C 8.317082 6.335207 6.496770 6.138644 6.788371 22 C 9.185878 7.409308 7.560824 7.335593 7.902862 23 C 9.189403 7.607962 7.598939 7.531708 7.942811 24 C 8.321177 6.784948 6.581436 6.591856 6.877703 25 C 7.358493 5.597918 5.332434 5.232012 5.566984 26 C 3.216634 2.511574 1.526220 2.538021 3.006113 27 C 3.580946 3.564144 2.532107 3.629927 3.685471 28 C 4.220061 4.699076 3.806069 4.780678 4.691492 29 C 4.542629 5.060209 4.349726 5.134354 5.134188 30 C 4.255387 4.381195 3.848759 4.428252 4.667707 31 C 3.599636 3.107415 2.563108 3.124952 3.631336 32 H 3.129126 4.455195 5.201358 6.626729 7.606010 33 H 1.080602 2.859965 3.521808 4.816880 5.830549 34 H 4.312291 2.637362 1.925020 2.510556 3.102099 35 H 4.890797 2.755430 2.167085 1.092520 2.155601 36 H 8.137337 5.728399 5.870715 4.953823 5.686786 37 H 8.555160 6.479417 6.781922 6.302900 7.068897 38 H 10.013866 8.261016 8.516886 8.265684 8.884567 39 H 8.574145 7.251043 6.928503 7.068249 7.214724 40 H 6.824610 5.132290 4.629215 4.609161 4.786219 41 H 3.866245 3.800714 2.722464 3.871717 3.835264 42 H 5.366292 6.104467 5.432529 6.186599 6.103279 43 H 4.921810 5.064288 4.697788 5.102209 5.381286 44 H 2.748686 1.090822 2.189076 2.815712 4.233322 45 H 3.312147 1.090552 2.180860 2.756624 4.192758 46 H 5.999107 4.214088 2.776097 2.167619 1.091814 47 H 6.795991 4.718348 3.511371 2.173254 1.092585 48 H 5.799685 4.243673 2.823020 2.173450 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365927 0.000000 19 C 7.736591 6.614960 5.704192 0.000000 20 C 3.596192 2.537573 1.474788 4.229505 0.000000 21 C 4.717045 3.035917 2.503716 3.720476 1.399703 22 C 5.972913 4.412323 3.775666 2.453979 2.420680 23 C 6.317336 5.203709 4.268156 1.436049 2.793457 24 C 5.537442 4.938045 3.764283 2.455230 2.420246 25 C 4.154596 3.755558 2.486369 3.722114 1.399242 26 C 3.866635 6.242933 5.753670 10.278340 6.758723 27 C 4.884782 7.246040 6.565728 10.526854 7.380040 28 C 6.140774 8.539149 7.919683 11.864971 8.761948 29 C 6.585640 8.989611 8.556580 12.904599 9.549833 30 C 5.872355 8.207753 7.956099 12.711703 9.085133 31 C 4.525007 6.841366 6.597617 11.465436 7.750617 32 H 6.780033 7.966897 7.062555 8.828994 7.132811 33 H 5.700975 7.616081 7.188859 11.217071 8.037724 34 H 2.481464 4.224681 3.204930 7.087595 3.796208 35 H 2.119683 4.264085 4.328122 9.794126 5.699115 36 H 3.490838 1.079674 2.207516 6.609687 2.938112 37 H 4.822421 2.754824 2.728492 4.585930 2.160049 38 H 6.860748 5.079438 4.649802 2.673083 3.404081 39 H 6.179342 5.874707 4.633343 2.675291 3.403527 40 H 3.775071 4.020364 2.684430 4.596284 2.149500 41 H 4.907959 7.152621 6.297681 9.772807 6.925313 42 H 7.651326 10.057691 9.634825 13.924534 10.622261 43 H 6.514090 8.762500 8.651958 13.599475 9.855862 44 H 3.363607 5.099480 4.956010 9.799511 6.064756 45 H 2.570053 3.919294 3.501437 8.039292 4.420408 46 H 2.772246 4.812559 4.207018 8.592361 5.106193 47 H 2.698694 4.503841 4.416037 9.461338 5.608286 48 H 3.440157 5.718015 5.414205 10.252374 6.540124 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787038 2.424276 1.398649 0.000000 25 C 2.412893 2.787970 2.408522 1.386191 0.000000 26 C 8.012308 9.052133 9.014319 7.922952 6.718147 27 C 8.692124 9.598362 9.362284 8.159021 7.080271 28 C 10.075354 10.982250 10.724394 9.501510 8.446430 29 C 10.825131 11.831683 11.701235 10.534206 9.397815 30 C 10.294998 11.401532 11.433207 10.360136 9.134962 31 C 8.937157 10.067611 10.158356 9.135161 7.878191 32 H 7.880185 8.311877 8.044950 7.305310 6.819410 33 H 9.037127 9.991901 10.050025 9.160593 8.115548 34 H 5.110724 5.994680 5.835185 4.726592 3.549403 35 H 6.792851 8.061731 8.388441 7.536654 6.163750 36 H 2.942348 4.260816 5.270701 5.277376 4.277871 37 H 1.084642 2.134103 3.386310 3.871408 3.400321 38 H 2.147907 1.083961 2.155577 3.405553 3.871895 39 H 3.871036 3.405686 2.155060 1.084010 2.148115 40 H 3.393798 3.871540 3.392019 2.143660 1.083586 41 H 8.256278 9.047639 8.679515 7.423671 6.446619 42 H 11.903483 12.899083 12.741058 11.554620 10.439839 43 H 11.018184 12.176874 12.292368 11.266044 10.008242 44 H 7.000145 8.154198 8.478735 7.726807 6.501496 45 H 5.336866 6.428478 6.730400 6.030590 4.854823 46 H 6.465629 7.451446 7.321022 6.159108 4.928300 47 H 6.815394 7.970534 8.111106 7.135606 5.820538 48 H 7.845767 8.947515 8.940197 7.825674 6.543614 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428308 1.385236 0.000000 30 C 2.442497 2.786106 2.381922 1.390371 0.000000 31 C 1.394707 2.379140 2.721586 2.393541 1.384112 32 H 5.589005 5.528985 6.322471 7.096309 7.144201 33 H 3.023794 3.480609 3.855706 3.864073 3.446823 34 H 3.197692 3.607126 4.991961 5.875988 5.636102 35 H 2.754818 4.036844 4.995657 5.051029 4.095069 36 H 7.296096 8.320877 9.608733 10.028314 9.201669 37 H 8.305281 9.125369 10.493519 11.128347 10.474018 38 H 10.022473 10.613245 11.997732 12.816767 12.340939 39 H 8.154281 8.206781 9.497267 10.623195 10.590223 40 H 5.914961 6.162828 7.507658 8.508346 8.336485 41 H 2.145052 1.081633 2.146791 3.402990 3.867632 42 H 3.906947 3.403542 2.146327 1.083171 2.163020 43 H 3.409392 3.869068 3.378800 2.163071 1.083478 44 H 2.742108 3.978618 4.912100 4.969490 4.043579 45 H 3.460853 4.470145 5.690299 6.118086 5.425906 46 H 3.332943 3.680880 4.777346 5.484275 5.256217 47 H 4.013252 4.746124 5.673328 5.998702 5.435539 48 H 2.670737 3.206799 3.962175 4.280337 3.887605 31 32 33 34 35 31 C 0.000000 32 H 6.439408 0.000000 33 H 2.994059 4.160187 0.000000 34 H 4.436750 4.953824 4.880511 0.000000 35 H 2.819280 7.125997 4.743062 3.509939 0.000000 36 H 7.837998 8.775763 8.548791 5.263600 5.209432 37 H 9.094830 8.332671 9.211983 5.639268 6.803572 38 H 10.992827 9.053321 10.825928 7.014350 8.929200 39 H 9.440706 7.361181 9.436599 5.011230 8.075688 40 H 7.137075 6.476509 7.538162 2.776281 5.624057 41 H 3.366583 5.174938 4.046684 3.163904 4.519898 42 H 3.386850 7.860425 4.626245 6.928839 6.059022 43 H 2.134958 7.939624 3.984837 6.557967 4.567195 44 H 2.809856 5.157829 2.720551 3.624626 2.575044 45 H 4.109252 4.588645 3.807001 2.528627 3.066305 46 H 4.263227 7.366516 6.151067 2.671062 3.060889 47 H 4.439930 8.572598 6.761850 3.918985 2.516878 48 H 3.085708 7.837885 5.633252 3.762635 2.474306 36 37 38 39 40 36 H 0.000000 37 H 2.338301 0.000000 38 H 4.727949 2.459892 0.000000 39 H 6.287885 4.955360 4.299526 0.000000 40 H 4.742960 4.295668 4.955472 2.474569 0.000000 41 H 8.228331 8.801278 10.084796 7.368888 5.484675 42 H 11.092415 12.211487 13.888512 11.603278 9.530818 43 H 9.706855 11.113036 13.084238 11.548905 9.251681 44 H 5.990009 6.998938 8.950049 8.253455 6.083030 45 H 4.825378 5.436125 7.239964 6.608468 4.564056 46 H 5.823932 6.904175 8.479708 6.379497 4.038201 47 H 5.396298 7.008753 8.906533 7.545343 5.146754 48 H 6.716040 8.127203 9.938996 8.087302 5.699824 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521034 0.000000 44 H 4.460313 5.965950 4.524026 0.000000 45 H 4.538972 7.172959 6.080333 1.773376 0.000000 46 H 3.519499 6.445583 6.091286 4.761685 4.401853 47 H 4.914024 6.919818 6.017090 4.919071 4.847797 48 H 3.562799 5.182916 4.587378 4.429206 4.751773 46 47 48 46 H 0.000000 47 H 1.776676 0.000000 48 H 1.773576 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327621 0.0729497 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5798700410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5374193131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000058 -0.000058 0.000059 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 7.55D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 3095 1623. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3674 3476. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000165 0.000001066 -0.000000416 2 9 0.000000577 0.000001330 0.000000531 3 9 -0.000000708 0.000000899 0.000000205 4 8 0.000000240 -0.000001453 0.000002317 5 7 0.000000339 0.000000828 0.000002662 6 7 0.000000326 -0.000001334 -0.000001217 7 7 0.000001794 0.000000892 0.000000227 8 7 0.000000806 0.000000266 -0.000000764 9 7 -0.000000728 -0.000002031 -0.000001128 10 6 -0.000000563 0.000000314 0.000000709 11 6 0.000001710 -0.000001506 0.000000749 12 6 0.000000154 -0.000000057 0.000001076 13 6 -0.000000383 0.000001726 -0.000000899 14 6 0.000000164 -0.000000725 0.000000846 15 6 -0.000000964 0.000001763 -0.000000429 16 6 -0.000001028 -0.000000059 0.000000487 17 6 -0.000000173 -0.000000384 0.000000706 18 6 -0.000000234 -0.000000078 -0.000000849 19 6 -0.000000902 -0.000000674 -0.000002714 20 6 0.000000473 -0.000000544 -0.000000239 21 6 -0.000000108 -0.000000302 0.000001176 22 6 0.000000016 -0.000001666 -0.000001232 23 6 0.000000706 -0.000002254 -0.000000695 24 6 0.000000168 -0.000001180 0.000000429 25 6 0.000000346 -0.000001415 -0.000001217 26 6 0.000000606 -0.000000280 0.000000491 27 6 -0.000000132 0.000000591 0.000000299 28 6 0.000000374 0.000000354 0.000000271 29 6 0.000000445 0.000001343 0.000000006 30 6 -0.000000633 0.000001584 0.000001398 31 6 -0.000000285 0.000000243 0.000000070 32 1 0.000000806 -0.000000759 0.000000250 33 1 0.000000412 0.000000772 0.000000676 34 1 -0.000000101 0.000000978 -0.000001140 35 1 -0.000000432 0.000000442 0.000000435 36 1 0.000000010 -0.000000423 -0.000000024 37 1 0.000000061 -0.000001074 -0.000000614 38 1 -0.000000248 -0.000001341 -0.000000594 39 1 -0.000000565 -0.000001146 -0.000001401 40 1 -0.000000108 -0.000000586 -0.000000540 41 1 -0.000000571 0.000000796 -0.000000466 42 1 -0.000000301 0.000001698 0.000000449 43 1 0.000000039 0.000001652 0.000000524 44 1 -0.000000199 0.000000254 0.000000800 45 1 0.000000228 -0.000000424 -0.000000298 46 1 -0.000000635 0.000000434 -0.000000326 47 1 -0.000000427 0.000000839 -0.000000168 48 1 -0.000000206 0.000000629 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002714 RMS 0.000000890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002263 RMS 0.000000409 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 DE= -1.34D-09 DEPred=-1.55D-09 R= 8.66D-01 Trust test= 8.66D-01 RLast= 6.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00015 0.00257 0.00292 0.00393 Eigenvalues --- 0.00503 0.00740 0.00903 0.01121 0.01233 Eigenvalues --- 0.01363 0.01465 0.01656 0.01719 0.01860 Eigenvalues --- 0.01943 0.01961 0.01987 0.02050 0.02104 Eigenvalues --- 0.02133 0.02170 0.02174 0.02203 0.02230 Eigenvalues --- 0.02249 0.02326 0.02360 0.02442 0.02528 Eigenvalues --- 0.02649 0.02932 0.03107 0.03460 0.03845 Eigenvalues --- 0.04113 0.04433 0.04592 0.04788 0.05007 Eigenvalues --- 0.05429 0.05558 0.05595 0.06040 0.06547 Eigenvalues --- 0.06993 0.07193 0.07657 0.08142 0.09358 Eigenvalues --- 0.11117 0.11463 0.12713 0.13323 0.13790 Eigenvalues --- 0.14100 0.14726 0.15119 0.15311 0.15416 Eigenvalues --- 0.15617 0.15638 0.16000 0.16135 0.16464 Eigenvalues --- 0.17410 0.17741 0.18314 0.18574 0.19184 Eigenvalues --- 0.19325 0.20731 0.21299 0.21522 0.21949 Eigenvalues --- 0.22098 0.22336 0.22853 0.23227 0.23562 Eigenvalues --- 0.23847 0.24286 0.24714 0.25764 0.26458 Eigenvalues --- 0.26752 0.27698 0.28384 0.29945 0.30563 Eigenvalues --- 0.30709 0.31138 0.32420 0.32702 0.33249 Eigenvalues --- 0.34036 0.34359 0.34503 0.34631 0.35033 Eigenvalues --- 0.35286 0.35420 0.35501 0.35566 0.35636 Eigenvalues --- 0.35662 0.35864 0.36121 0.36360 0.36483 Eigenvalues --- 0.37135 0.37400 0.37953 0.39270 0.40115 Eigenvalues --- 0.40546 0.42422 0.43193 0.43925 0.44462 Eigenvalues --- 0.45144 0.45308 0.46843 0.47083 0.47318 Eigenvalues --- 0.47879 0.48378 0.49216 0.49426 0.50652 Eigenvalues --- 0.51580 0.52480 0.53043 0.54419 0.57605 Eigenvalues --- 0.60500 0.64274 1.22503 Eigenvalue 1 is 1.32D-07 Eigenvector: D15 D16 D14 D76 D62 1 0.26352 0.25096 0.22537 -0.18773 0.18273 D61 D60 D56 D55 D54 1 0.18243 0.17872 0.17815 0.17785 0.17414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 142 141 140 139 138 RFO step: Lambda=-8.92420351D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02282 0.02048 0.56962 0.32189 0.06519 Iteration 1 RMS(Cart)= 0.00002481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00001 2.64963 R6 1.83773 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 -0.00001 0.00000 -0.00001 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 -0.00001 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20989 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85635 A18 1.92897 0.00000 0.00000 0.00001 0.00001 1.92898 A19 1.91796 0.00000 -0.00001 0.00000 -0.00001 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90704 0.00000 0.00000 0.00001 0.00001 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94247 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92758 A35 1.92813 0.00000 0.00000 0.00000 0.00001 1.92814 A36 1.89977 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98443 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 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0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10592 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00001 2.09807 A67 2.14013 0.00000 0.00000 0.00000 -0.00001 2.14012 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07081 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00001 2.09985 A77 2.11999 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 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0.00001 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.543857D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989269 7.925939 6.668453 2 9 0 -2.028049 10.802621 2.837277 3 9 0 2.391029 9.503353 -0.018445 4 8 0 1.075321 8.397817 4.446927 5 7 0 1.120138 11.156062 5.091847 6 7 0 2.129763 10.893280 5.951676 7 7 0 2.734140 12.507248 4.485912 8 7 0 -0.506296 7.357943 6.483815 9 7 0 3.780730 4.283826 11.991857 10 6 0 3.069042 11.728057 5.548375 11 6 0 1.502055 12.113204 4.226193 12 6 0 -0.106726 10.393196 5.136844 13 6 0 -0.065831 9.168235 4.182021 14 6 0 -1.361358 8.310767 4.364324 15 6 0 -1.360432 7.093222 3.428873 16 6 0 -1.492514 7.854232 5.793691 17 6 0 -2.206011 7.240212 8.036235 18 6 0 -0.887188 7.011804 7.763665 19 6 0 2.993697 4.748786 11.278663 20 6 0 0.112508 6.436669 8.682811 21 6 0 -0.104891 6.412654 10.065321 22 6 0 0.834183 5.857670 10.919690 23 6 0 2.016724 5.323038 10.396627 24 6 0 2.249617 5.351247 9.017795 25 6 0 1.301580 5.905036 8.171585 26 6 0 0.050729 9.656790 2.740818 27 6 0 1.176467 9.341432 1.982412 28 6 0 1.295295 9.822017 0.688301 29 6 0 0.327033 10.619284 0.100326 30 6 0 -0.801633 10.940770 0.845910 31 6 0 -0.918365 10.458472 2.138012 32 1 0 4.028751 11.781471 6.042004 33 1 0 0.858189 12.485132 3.442097 34 1 0 0.938904 7.978463 5.313675 35 1 0 -2.220427 8.942552 4.126731 36 1 0 -2.753913 7.027407 8.941891 37 1 0 -1.006013 6.846992 10.484575 38 1 0 0.661408 5.844314 11.989710 39 1 0 3.167971 4.938788 8.615822 40 1 0 1.476324 5.924303 7.102355 41 1 0 1.956668 8.728657 2.413366 42 1 0 0.456193 10.978416 -0.913380 43 1 0 -1.590934 11.560760 0.437816 44 1 0 -0.943701 11.046087 4.885646 45 1 0 -0.221429 10.056417 6.167729 46 1 0 -0.473895 6.482415 3.610601 47 1 0 -2.250516 6.482262 3.596860 48 1 0 -1.354432 7.413688 2.384650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886426 0.000000 3 F 8.726423 5.419547 0.000000 4 O 4.656044 4.243226 4.784647 0.000000 5 N 5.459544 3.888328 5.519212 2.832993 0.000000 6 N 5.960149 5.195681 6.135349 3.098944 1.351925 7 N 7.649137 5.319981 5.424975 4.431775 2.190403 8 N 2.553794 5.242020 7.434828 2.780605 4.359882 9 N 9.350749 12.650808 13.168982 9.009446 10.095371 10 C 7.239739 5.846950 6.033116 4.034676 2.081783 11 C 6.608315 4.013521 5.061477 3.746323 1.345860 12 C 4.091728 3.024421 5.797207 2.419662 1.445402 13 C 4.033873 2.886148 4.877744 1.402123 2.487119 14 C 2.847315 2.997614 5.891632 2.439632 3.844844 15 C 3.720405 3.815145 5.636150 2.944706 5.042359 16 C 1.735116 4.209535 7.182091 2.950090 4.268562 17 C 1.718878 6.304887 9.546332 4.999032 5.921703 18 C 2.540448 6.319902 8.804303 4.095512 5.323799 19 C 8.194157 11.537931 12.271665 7.979236 9.101653 20 C 3.987052 7.603538 9.503055 4.766112 6.015232 21 C 4.706207 8.672657 10.838098 6.074547 6.981122 22 C 6.080258 9.897996 11.634327 6.957525 7.881528 23 C 6.762717 10.174959 11.228930 6.763093 7.935283 24 C 6.292406 9.285187 9.945532 5.617240 7.098215 25 C 4.975424 7.970421 9.011735 4.487563 6.090236 26 C 5.259635 2.375616 3.621336 2.354912 2.986435 27 C 6.427749 3.624195 2.346233 2.640923 3.600645 28 C 7.597027 4.077290 1.342263 4.025420 4.604517 29 C 7.835321 3.615372 2.349359 4.938399 5.082561 30 C 6.912088 2.342802 3.606434 4.791335 4.665569 31 C 5.588136 1.356026 4.063822 3.681328 3.656128 32 H 8.031823 6.921940 6.678398 4.766145 3.123133 33 H 6.782223 3.395146 4.818294 4.214615 2.134648 34 H 4.155566 4.786567 5.732840 0.972481 3.190484 35 H 2.843409 2.271466 6.225954 3.355774 4.121948 36 H 2.455865 7.214252 10.624893 6.061828 6.846671 37 H 4.433984 8.670221 11.353836 6.571926 7.222889 38 H 6.780588 10.751047 12.671856 7.974037 8.718119 39 H 7.115260 9.735232 9.797420 5.807215 7.434145 40 H 4.912875 7.366784 8.021975 3.651078 5.616077 41 H 6.573615 4.512094 2.588924 2.240892 3.710302 42 H 8.869782 4.502198 2.592356 5.981280 6.044430 43 H 7.347660 2.554067 4.505233 5.760738 5.401269 44 H 4.134982 2.330430 6.127851 3.358907 2.077028 45 H 3.528541 3.861685 6.737919 2.719131 2.041211 46 H 4.214419 4.655922 5.523027 2.601591 5.155387 47 H 3.473420 4.392262 6.613725 3.931050 5.953210 48 H 4.613682 3.484752 4.916304 3.335445 5.240017 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441912 6.403701 0.000000 9 N 9.104634 11.182988 7.626750 0.000000 10 C 1.319754 1.359457 5.723285 9.871248 0.000000 11 C 2.204433 1.319378 5.634079 11.260420 2.086133 12 C 2.432266 3.600479 3.344660 9.971355 3.469397 13 C 3.305766 4.368203 2.961321 9.982335 4.271656 14 C 4.623525 5.865011 2.476135 10.041742 5.719117 15 C 5.743382 6.869828 3.183127 10.375402 6.752350 16 C 4.730926 6.420705 1.301998 8.886628 5.989532 17 C 6.040631 8.046835 2.304972 7.760685 7.359103 18 C 5.239384 7.352386 1.379459 6.863594 6.542347 19 C 8.177895 10.315162 6.484460 1.159420 9.030620 20 C 5.602660 7.831912 2.463179 5.388912 6.823824 21 C 6.480105 8.736932 3.725840 4.831304 7.663561 22 C 7.191457 9.445646 4.870800 3.508371 8.264809 23 C 7.127269 9.330815 5.081001 2.595465 8.101678 24 C 6.334791 8.484166 4.247698 3.511231 7.305617 25 C 5.522360 7.695818 2.868436 4.834148 6.626668 26 C 4.020062 4.286159 4.427754 11.329756 4.613322 27 C 4.367157 4.326229 5.198899 11.513060 4.689767 28 C 5.435721 4.868531 6.550219 12.830406 5.513573 29 C 6.128883 5.347143 7.216627 13.909513 6.199131 30 C 5.887630 5.310853 6.686542 13.767537 6.141264 31 C 4.901446 4.801137 5.354351 12.542169 5.398318 32 H 2.098380 2.150393 6.350548 9.574808 1.080539 33 H 3.232473 2.146913 6.115712 12.202502 3.146020 34 H 3.212685 4.941453 1.960326 8.143981 4.318799 35 H 5.104891 6.114230 3.317390 10.935165 6.144802 36 H 6.909171 8.944447 3.347114 7.715640 8.216987 37 H 6.837596 9.056004 4.064096 5.635125 8.049656 38 H 8.006620 10.246847 5.828334 3.487879 9.050189 39 H 6.605416 8.632841 4.888559 3.493145 7.450717 40 H 5.142157 7.194654 2.523629 5.648777 6.215720 41 H 4.151529 4.379231 4.951121 10.715932 4.479069 42 H 7.066617 6.056297 8.291725 14.913592 7.010222 43 H 6.685190 5.999099 7.442729 14.673255 6.918177 44 H 3.256678 3.977600 4.043250 10.887913 4.123882 45 H 2.505019 4.191714 2.731816 9.124722 3.742349 46 H 5.631643 6.881590 3.003824 9.653035 6.619980 47 H 6.647487 7.870049 3.484771 10.568113 7.721689 48 H 6.080366 6.861201 4.186358 11.334211 6.941906 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336624 1.553669 0.000000 14 C 4.762011 2.550961 1.564250 0.000000 15 C 5.833504 3.921578 2.559083 1.535410 0.000000 16 C 5.437218 2.966175 2.521807 1.506226 2.487760 17 C 7.211951 4.770196 4.811715 3.916945 4.686619 18 C 6.651802 4.352369 4.260633 3.669831 4.361309 19 C 10.305192 8.899097 8.902503 8.914163 9.277609 20 C 7.349513 5.317523 5.267862 4.932936 5.495861 21 C 8.317089 6.335188 6.496766 6.138641 6.788373 22 C 9.185895 7.409292 7.560823 7.335592 7.902865 23 C 9.189423 7.607947 7.598941 7.531709 7.942817 24 C 8.321200 6.784938 6.581444 6.591865 6.877716 25 C 7.358510 5.597907 5.332439 5.232019 5.566994 26 C 3.216622 2.511579 1.526218 2.538019 3.006106 27 C 3.580961 3.564160 2.532110 3.629921 3.685451 28 C 4.220067 4.699090 3.806071 4.780672 4.691475 29 C 4.542604 5.060215 4.349726 5.134354 5.134186 30 C 4.255337 4.381192 3.848755 4.428255 4.667716 31 C 3.599593 3.107412 2.563103 3.124955 3.631342 32 H 3.129123 4.455199 5.201360 6.626740 7.606013 33 H 1.080602 2.859969 3.521804 4.816868 5.830535 34 H 4.312290 2.637337 1.925017 2.510558 3.102109 35 H 4.890787 2.755436 2.167088 1.092521 2.155601 36 H 8.137347 5.728396 5.870715 4.953821 5.686782 37 H 8.555160 6.479391 6.781910 6.302887 7.068888 38 H 10.013884 8.261000 8.516885 8.265681 8.884568 39 H 8.574168 7.251034 6.928512 7.068260 7.214739 40 H 6.824623 5.132279 4.629221 4.609172 4.786234 41 H 3.866287 3.800739 2.722475 3.871713 3.835238 42 H 5.366263 6.104472 5.432530 6.186599 6.103279 43 H 4.921745 5.064281 4.697785 5.102218 5.381305 44 H 2.748698 1.090822 2.189079 2.815704 4.233319 45 H 3.312149 1.090550 2.180851 2.756629 4.192754 46 H 5.999094 4.214077 2.776089 2.167616 1.091815 47 H 6.795982 4.718347 3.511370 2.173254 1.092585 48 H 5.799677 4.243679 2.823025 2.173454 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432098 0.000000 18 C 2.226410 1.365928 0.000000 19 C 7.736588 6.614946 5.704185 0.000000 20 C 3.596191 2.537572 1.474789 4.229497 0.000000 21 C 4.717040 3.035910 2.503715 3.720470 1.399705 22 C 5.972909 4.412314 3.775664 2.453973 2.420678 23 C 6.317334 5.203701 4.268152 1.436046 2.793453 24 C 5.537447 4.938043 3.764284 2.455227 2.420246 25 C 4.154600 3.755558 2.486371 3.722110 1.399242 26 C 3.866633 6.242930 5.753663 10.278344 6.758719 27 C 4.884780 7.246037 6.565723 10.526871 7.380041 28 C 6.140771 8.539145 7.919678 11.864991 8.761949 29 C 6.585641 8.989609 8.556576 12.904613 9.549834 30 C 5.872356 8.207751 7.956093 12.711708 9.085130 31 C 4.525008 6.841364 6.597610 11.465436 7.750612 32 H 6.780062 7.966948 7.062598 8.829076 7.132863 33 H 5.700968 7.616076 7.188853 11.217094 8.037726 34 H 2.481460 4.224670 3.204917 7.087599 3.796200 35 H 2.119683 4.264082 4.328118 9.794126 5.699114 36 H 3.490835 1.079674 2.207515 6.609662 2.938106 37 H 4.822407 2.754812 2.728486 4.585927 2.160049 38 H 6.860743 5.079428 4.649799 2.673077 3.404079 39 H 6.179349 5.874705 4.633344 2.675294 3.403526 40 H 3.775080 4.020366 2.684433 4.596282 2.149501 41 H 4.907960 7.152623 6.297682 9.772834 6.925321 42 H 7.651326 10.057689 9.634822 13.924551 10.622263 43 H 6.514095 8.762501 8.651955 13.599478 9.855860 44 H 3.363581 5.099443 4.955968 9.799477 6.064715 45 H 2.570055 3.919297 3.501416 8.039255 4.420376 46 H 2.772246 4.812558 4.207019 8.592371 5.106200 47 H 2.698692 4.503834 4.416033 9.461332 5.608285 48 H 3.440161 5.718014 5.414206 10.252384 6.540130 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787042 2.424278 1.398648 0.000000 25 C 2.412897 2.787971 2.408519 1.386191 0.000000 26 C 8.012302 9.052130 9.014320 7.922957 6.718148 27 C 8.692125 9.598369 9.362294 8.159034 7.080278 28 C 10.075355 10.982258 10.724405 9.501525 8.446438 29 C 10.825129 11.831686 11.701243 10.534219 9.397823 30 C 10.294990 11.401527 11.433208 10.360144 9.134967 31 C 8.937148 10.067605 10.158354 9.135166 7.878194 32 H 7.880246 8.311950 8.045020 7.305370 6.819462 33 H 9.037124 9.991908 10.050039 9.160611 8.115560 34 H 5.110715 5.994675 5.835185 4.726599 3.549406 35 H 6.792845 8.061727 8.388440 7.536662 6.163756 36 H 2.942335 4.260799 5.270684 5.277366 4.277863 37 H 1.084641 2.134105 3.386312 3.871412 3.400323 38 H 2.147905 1.083961 2.155579 3.405555 3.871897 39 H 3.871040 3.405689 2.155061 1.084010 2.148114 40 H 3.393803 3.871541 3.392017 2.143661 1.083586 41 H 8.256289 9.047656 8.679534 7.423691 6.446631 42 H 11.903482 12.899087 12.741068 11.554636 10.439849 43 H 11.018175 12.176868 12.292367 11.266051 10.008248 44 H 7.000095 8.154154 8.478697 7.726780 6.501468 45 H 5.336836 6.428447 6.730363 6.030552 4.854787 46 H 6.465636 7.451453 7.321031 6.159123 4.928311 47 H 6.815390 7.970528 8.111102 7.135609 5.820540 48 H 7.845771 8.947521 8.940206 7.825691 6.543626 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823992 2.428310 1.385236 0.000000 30 C 2.442499 2.786108 2.381922 1.390372 0.000000 31 C 1.394709 2.379141 2.721585 2.393541 1.384112 32 H 5.588986 5.528979 6.322451 7.096262 7.144143 33 H 3.023789 3.480636 3.855727 3.864058 3.446773 34 H 3.197691 3.607137 4.991973 5.875995 5.636102 35 H 2.754821 4.036842 4.995653 5.051030 4.095074 36 H 7.296094 8.320874 9.608729 10.028313 9.201669 37 H 8.305267 9.125362 10.493512 11.128334 10.473999 38 H 10.022470 10.613252 11.997740 12.816769 12.340932 39 H 8.154288 8.206795 9.497285 10.623211 10.590234 40 H 5.914963 6.162833 7.507665 8.508356 8.336494 41 H 2.145054 1.081632 2.146789 3.402989 3.867633 42 H 3.906950 3.403545 2.146330 1.083171 2.163018 43 H 3.409395 3.869070 3.378799 2.163070 1.083478 44 H 2.742139 3.978659 4.912143 4.969528 4.043605 45 H 3.460851 4.470144 5.690300 6.118088 5.425907 46 H 3.332928 3.680852 4.777323 5.484268 5.256221 47 H 4.013249 4.746105 5.673311 5.998704 5.435557 48 H 2.670738 3.206781 3.962159 4.280339 3.887623 31 32 33 34 35 31 C 0.000000 32 H 6.439367 0.000000 33 H 2.994016 4.160183 0.000000 34 H 4.436747 4.953836 4.880511 0.000000 35 H 2.819287 7.126006 4.743044 3.509940 0.000000 36 H 7.837998 8.775820 8.548788 5.263588 5.209430 37 H 9.094811 8.332730 9.211969 5.639250 6.803555 38 H 10.992819 9.053399 10.825935 7.014345 8.929193 39 H 9.440713 7.361235 9.436621 5.011241 8.075698 40 H 7.137081 6.476546 7.538174 2.776287 5.624068 41 H 3.366585 5.174961 4.046733 3.163926 4.519899 42 H 3.386849 7.860371 4.626226 6.928848 6.059022 43 H 2.134960 7.939553 3.984767 6.557967 4.567206 44 H 2.809880 5.157832 2.720569 3.624600 2.575041 45 H 4.109256 4.588643 3.807007 2.528571 3.066327 46 H 4.263227 7.366515 6.151053 2.671072 3.060889 47 H 4.439945 8.572605 6.761838 3.918989 2.516883 48 H 3.085724 7.837884 5.633243 3.762652 2.474311 36 37 38 39 40 36 H 0.000000 37 H 2.338285 0.000000 38 H 4.727931 2.459896 0.000000 39 H 6.287874 4.955364 4.299530 0.000000 40 H 4.742957 4.295669 4.955474 2.474568 0.000000 41 H 8.228333 8.801282 10.084814 7.368908 5.484683 42 H 11.092413 12.211474 13.888514 11.603298 9.530831 43 H 9.706859 11.113016 13.084229 11.548916 9.251692 44 H 5.989973 6.998878 8.950002 8.253432 6.083008 45 H 4.825387 5.436097 7.239936 6.608427 4.564018 46 H 5.823929 6.904172 8.479714 6.379515 4.038216 47 H 5.396290 7.008740 8.906526 7.545349 5.146761 48 H 6.716038 8.127197 9.938999 8.087321 5.699841 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521029 0.000000 44 H 4.460357 5.965986 4.524046 0.000000 45 H 4.538974 7.172960 6.080337 1.773375 0.000000 46 H 3.519462 6.445579 6.091300 4.761676 4.401833 47 H 4.913995 6.919822 6.017122 4.919068 4.847798 48 H 3.562773 5.182920 4.587407 4.429221 4.751778 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327632 0.0729494 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5802275923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5377768095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000016 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3249 383. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3672 3574. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000000038 0.000000056 2 9 0.000000427 0.000001012 0.000000630 3 9 -0.000000568 0.000001156 0.000000047 4 8 -0.000000283 0.000000387 -0.000001205 5 7 0.000001810 0.000000385 0.000000648 6 7 0.000000686 -0.000000187 0.000000374 7 7 0.000001311 -0.000000299 -0.000000323 8 7 -0.000001592 -0.000000721 -0.000001504 9 7 -0.000000373 -0.000001363 -0.000001858 10 6 -0.000000800 -0.000000868 0.000001163 11 6 -0.000000230 0.000000561 0.000000688 12 6 0.000001111 0.000001002 0.000000753 13 6 0.000001081 -0.000000389 0.000000394 14 6 -0.000000510 0.000000406 0.000000875 15 6 0.000000000 0.000000172 -0.000000719 16 6 0.000000459 0.000001270 -0.000000706 17 6 0.000000730 -0.000000256 0.000000352 18 6 -0.000000220 -0.000000056 0.000001250 19 6 0.000000148 -0.000002612 -0.000000285 20 6 -0.000000245 -0.000000160 -0.000000309 21 6 0.000000547 -0.000001370 -0.000001325 22 6 0.000000030 -0.000001165 -0.000001142 23 6 -0.000000265 -0.000001546 -0.000000079 24 6 -0.000000704 -0.000000856 -0.000001435 25 6 0.000000063 -0.000000399 -0.000000125 26 6 -0.000000336 0.000001306 -0.000000801 27 6 -0.000000884 0.000000667 0.000000656 28 6 0.000000558 0.000000316 0.000000141 29 6 -0.000000481 0.000001423 0.000000895 30 6 0.000000071 0.000001024 0.000000716 31 6 0.000000550 0.000000409 0.000000668 32 1 0.000000844 -0.000000973 0.000000571 33 1 0.000000379 0.000000540 0.000000884 34 1 -0.000000034 -0.000000406 0.000000377 35 1 0.000000284 0.000000253 0.000000341 36 1 -0.000000413 -0.000000419 0.000000013 37 1 0.000000106 -0.000000912 -0.000000023 38 1 0.000000102 -0.000001540 -0.000000614 39 1 -0.000000450 -0.000001277 -0.000001006 40 1 -0.000000287 -0.000000772 -0.000000719 41 1 -0.000000527 0.000000585 0.000000096 42 1 0.000000113 0.000001434 0.000000267 43 1 -0.000000107 0.000001530 0.000000833 44 1 -0.000000018 0.000000430 0.000000293 45 1 -0.000000180 -0.000000381 0.000000597 46 1 -0.000000985 0.000000704 -0.000000405 47 1 -0.000000847 0.000000908 -0.000000141 48 1 -0.000000366 0.000001083 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002612 RMS 0.000000787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001135 RMS 0.000000309 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 DE= -2.18D-11 DEPred=-1.54D-10 R= 1.41D-01 Trust test= 1.41D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00131 0.00231 0.00316 0.00469 Eigenvalues --- 0.00518 0.00761 0.00890 0.01028 0.01249 Eigenvalues --- 0.01460 0.01601 0.01705 0.01779 0.01887 Eigenvalues --- 0.01932 0.02017 0.02021 0.02072 0.02098 Eigenvalues --- 0.02165 0.02180 0.02207 0.02220 0.02243 Eigenvalues --- 0.02302 0.02353 0.02419 0.02508 0.02551 Eigenvalues --- 0.02676 0.03016 0.03367 0.03602 0.04057 Eigenvalues --- 0.04245 0.04389 0.04739 0.05023 0.05251 Eigenvalues --- 0.05495 0.05619 0.05966 0.06032 0.06409 Eigenvalues --- 0.07053 0.07245 0.07867 0.08175 0.09042 Eigenvalues --- 0.11140 0.12055 0.12815 0.13315 0.13911 Eigenvalues --- 0.14323 0.14911 0.15119 0.15281 0.15478 Eigenvalues --- 0.15649 0.15692 0.16001 0.16065 0.16473 Eigenvalues --- 0.17665 0.17876 0.18290 0.18976 0.19111 Eigenvalues --- 0.19884 0.20977 0.21185 0.21687 0.21773 Eigenvalues --- 0.22124 0.22594 0.22963 0.23355 0.23724 Eigenvalues --- 0.24028 0.24421 0.24783 0.25806 0.26370 Eigenvalues --- 0.26963 0.27701 0.28709 0.29954 0.30823 Eigenvalues --- 0.31437 0.32096 0.32848 0.33442 0.33602 Eigenvalues --- 0.34444 0.34488 0.34506 0.34689 0.35140 Eigenvalues --- 0.35241 0.35435 0.35519 0.35627 0.35642 Eigenvalues --- 0.35782 0.35943 0.36210 0.36347 0.36473 Eigenvalues --- 0.37261 0.37482 0.38440 0.39254 0.40184 Eigenvalues --- 0.40426 0.42591 0.43644 0.43981 0.44584 Eigenvalues --- 0.45114 0.45291 0.47284 0.47323 0.47503 Eigenvalues --- 0.48405 0.48835 0.49118 0.49698 0.50896 Eigenvalues --- 0.51453 0.52703 0.53108 0.54596 0.57932 Eigenvalues --- 0.60726 0.64677 1.23557 Eigenvalue 1 is 1.16D-06 Eigenvector: D74 D73 D15 D14 D13 1 -0.24934 -0.22243 0.22237 0.22227 0.21185 D16 D76 D75 D31 D37 1 0.21077 -0.20953 -0.18262 -0.17912 -0.17850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 143 142 141 140 139 RFO step: Lambda=-5.20673322D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12021 0.09077 0.01534 0.45646 0.31722 Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00001 2.93601 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.713826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989270 7.925929 6.668457 2 9 0 -2.028061 10.802601 2.837262 3 9 0 2.391051 9.503386 -0.018429 4 8 0 1.075318 8.397816 4.446923 5 7 0 1.120136 11.156069 5.091841 6 7 0 2.129759 10.893275 5.951668 7 7 0 2.734150 12.507240 4.485903 8 7 0 -0.506297 7.357945 6.483819 9 7 0 3.780742 4.283826 11.991854 10 6 0 3.069044 11.728044 5.548366 11 6 0 1.502058 12.113211 4.226188 12 6 0 -0.106731 10.393206 5.136833 13 6 0 -0.065832 9.168234 4.182019 14 6 0 -1.361360 8.310766 4.364328 15 6 0 -1.360445 7.093221 3.428876 16 6 0 -1.492513 7.854233 5.793695 17 6 0 -2.206010 7.240206 8.036240 18 6 0 -0.887185 7.011808 7.763673 19 6 0 2.993699 4.748778 11.278666 20 6 0 0.112513 6.436675 8.682817 21 6 0 -0.104886 6.412652 10.065326 22 6 0 0.834185 5.857662 10.919693 23 6 0 2.016724 5.323029 10.396632 24 6 0 2.249618 5.351245 9.017799 25 6 0 1.301585 5.905043 8.171591 26 6 0 0.050725 9.656786 2.740813 27 6 0 1.176471 9.341440 1.982416 28 6 0 1.295307 9.822032 0.688308 29 6 0 0.327041 10.619290 0.100329 30 6 0 -0.801635 10.940761 0.845903 31 6 0 -0.918371 10.458459 2.138003 32 1 0 4.028756 11.781444 6.041992 33 1 0 0.858191 12.485148 3.442098 34 1 0 0.938909 7.978470 5.313676 35 1 0 -2.220429 8.942551 4.126736 36 1 0 -2.753916 7.027394 8.941893 37 1 0 -1.006008 6.846991 10.484583 38 1 0 0.661408 5.844304 11.989713 39 1 0 3.167971 4.938784 8.615825 40 1 0 1.476331 5.924313 7.102361 41 1 0 1.956674 8.728673 2.413378 42 1 0 0.456209 10.978428 -0.913375 43 1 0 -1.590939 11.560745 0.437805 44 1 0 -0.943702 11.046094 4.885618 45 1 0 -0.221449 10.056434 6.167719 46 1 0 -0.473926 6.482393 3.610617 47 1 0 -2.250547 6.482282 3.596851 48 1 0 -1.354423 7.413690 2.384655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886432 0.000000 3 F 8.726435 5.419546 0.000000 4 O 4.656047 4.243225 4.784643 0.000000 5 N 5.459555 3.888343 5.519189 2.832999 0.000000 6 N 5.960150 5.195691 6.135318 3.098937 1.351925 7 N 7.649149 5.320006 5.424930 4.431772 2.190403 8 N 2.553792 5.242022 7.434836 2.780609 4.359889 9 N 9.350751 12.650817 13.168977 9.009452 10.095381 10 C 7.239741 5.846966 6.033074 4.034666 2.081782 11 C 6.608331 4.013547 5.061450 3.746330 1.345861 12 C 4.091743 3.024424 5.797191 2.419668 1.445402 13 C 4.033880 2.886150 4.877742 1.402121 2.487123 14 C 2.847315 2.997609 5.891646 2.439632 3.844847 15 C 3.720397 3.815129 5.636181 2.944713 5.042367 16 C 1.735117 4.209534 7.182100 2.950091 4.268566 17 C 1.718878 6.304894 9.546342 4.999037 5.921715 18 C 2.540448 6.319907 8.804312 4.095518 5.323807 19 C 8.194159 11.537944 12.271669 7.979247 9.101671 20 C 3.987052 7.603543 9.503059 4.766117 6.015238 21 C 4.706208 8.672667 10.838102 6.074554 6.981134 22 C 6.080259 9.898008 11.634331 6.957534 7.881544 23 C 6.762718 10.174972 11.228936 6.763106 7.935303 24 C 6.292404 9.285195 9.945536 5.617249 7.098229 25 C 4.975423 7.970425 9.011739 4.487568 6.090242 26 C 5.259641 2.375615 3.621336 2.354911 2.986439 27 C 6.427757 3.624193 2.346234 2.640919 3.600635 28 C 7.597038 4.077290 1.342263 4.025415 4.604502 29 C 7.835332 3.615371 2.349358 4.938395 5.082551 30 C 6.912098 2.342802 3.606434 4.791332 4.665570 31 C 5.588143 1.356026 4.063821 3.681325 3.656136 32 H 8.031821 6.921955 6.678348 4.766128 3.123132 33 H 6.782243 3.395179 4.818279 4.214629 2.134648 34 H 4.155573 4.786570 5.732838 0.972481 3.190484 35 H 2.843410 2.271461 6.225969 3.355772 4.121949 36 H 2.455864 7.214261 10.624904 6.061835 6.846687 37 H 4.433989 8.670234 11.353841 6.571934 7.222901 38 H 6.780588 10.751061 12.671860 7.974047 8.718137 39 H 7.115258 9.735239 9.797425 5.807223 7.434159 40 H 4.912874 7.366785 8.021978 3.651080 5.616078 41 H 6.573619 4.512091 2.588928 2.240884 3.710284 42 H 8.869795 4.502199 2.592352 5.981275 6.044417 43 H 7.347669 2.554066 4.505233 5.760735 5.401272 44 H 4.135008 2.330426 6.127823 3.358910 2.077029 45 H 3.528544 3.861677 6.737911 2.719147 2.041215 46 H 4.214397 4.655922 5.523085 2.601618 5.155415 47 H 3.473412 4.392223 6.613755 3.931065 5.953216 48 H 4.613683 3.484732 4.916322 3.335431 5.240009 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441906 6.403702 0.000000 9 N 9.104637 11.182986 7.626753 0.000000 10 C 1.319753 1.359458 5.723277 9.871243 0.000000 11 C 2.204434 1.319379 5.634088 11.260428 2.086133 12 C 2.432264 3.600479 3.344672 9.971373 3.469395 13 C 3.305759 4.368203 2.961324 9.982340 4.271648 14 C 4.623517 5.865013 2.476135 10.041744 5.719110 15 C 5.743379 6.869833 3.183132 10.375409 6.752347 16 C 4.730918 6.420706 1.301997 8.886630 5.989524 17 C 6.040633 8.046845 2.304972 7.760687 7.359104 18 C 5.239379 7.352388 1.379461 6.863596 6.542340 19 C 8.177906 10.315169 6.484465 1.159420 9.030624 20 C 5.602655 7.831910 2.463180 5.388914 6.823815 21 C 6.480108 8.736938 3.725842 4.831306 7.663560 22 C 7.191466 9.445655 4.870802 3.508374 8.264813 23 C 7.127280 9.330825 5.081006 2.595465 8.101684 24 C 6.334794 8.484168 4.247701 3.511229 7.305613 25 C 5.522353 7.695812 2.868438 4.834147 6.626655 26 C 4.020058 4.286163 4.427758 11.329761 4.613319 27 C 4.367139 4.326210 5.198903 11.513060 4.689745 28 C 5.435699 4.868505 6.550225 12.830404 5.513546 29 C 6.128868 5.347129 7.216632 13.909512 6.199114 30 C 5.887627 5.310859 6.686546 13.767541 6.141264 31 C 4.901448 4.801150 5.354354 12.542174 5.398324 32 H 2.098379 2.150395 6.350532 9.574792 1.080539 33 H 3.232474 2.146914 6.115726 12.202513 3.146021 34 H 3.212670 4.941442 1.960334 8.143984 4.318780 35 H 5.104883 6.114234 3.317388 10.935166 6.144797 36 H 6.909179 8.944463 3.347115 7.715645 8.216994 37 H 6.837600 9.056012 4.064098 5.635127 8.049656 38 H 8.006632 10.246860 5.828337 3.487885 9.050197 39 H 6.605420 8.632843 4.888561 3.493141 7.450714 40 H 5.142144 7.194643 2.523630 5.648774 6.215700 41 H 4.151500 4.379200 4.951123 10.715928 4.479033 42 H 7.066600 6.056277 8.291731 14.913590 7.010202 43 H 6.685191 5.999112 7.442732 14.673260 6.918183 44 H 3.256682 3.977601 4.043268 10.887940 4.123885 45 H 2.505026 4.191720 2.731831 9.124752 3.742355 46 H 5.631658 6.881617 3.003820 9.653033 6.619997 47 H 6.647488 7.870052 3.484793 10.568147 7.721689 48 H 6.080346 6.861190 4.186355 11.334207 6.941886 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336633 1.553672 0.000000 14 C 4.762020 2.550963 1.564251 0.000000 15 C 5.833518 3.921583 2.559087 1.535411 0.000000 16 C 5.437226 2.966183 2.521808 1.506225 2.487760 17 C 7.211965 4.770214 4.811723 3.916947 4.686618 18 C 6.651811 4.352384 4.260639 3.669834 4.361315 19 C 10.305208 8.899121 8.902513 8.914167 9.277618 20 C 7.349520 5.317538 5.267866 4.932937 5.495867 21 C 8.317101 6.335208 6.496773 6.138643 6.788377 22 C 9.185911 7.409315 7.560832 7.335595 7.902870 23 C 9.189441 7.607972 7.598951 7.531714 7.942825 24 C 8.321211 6.784957 6.581450 6.591868 6.877725 25 C 7.358515 5.597920 5.332442 5.232020 5.567003 26 C 3.216634 2.511577 1.526218 2.538022 3.006110 27 C 3.580955 3.564150 2.532108 3.629929 3.685469 28 C 4.220053 4.699076 3.806069 4.780682 4.691496 29 C 4.542596 5.060202 4.349725 5.134362 5.134199 30 C 4.255346 4.381185 3.848756 4.428259 4.667717 31 C 3.599611 3.107410 2.563104 3.124955 3.631337 32 H 3.129124 4.455196 5.201348 6.626727 7.606004 33 H 1.080602 2.859969 3.521820 4.816885 5.830557 34 H 4.312291 2.637345 1.925018 2.510562 3.102123 35 H 4.890796 2.755434 2.167089 1.092521 2.155598 36 H 8.137365 5.728417 5.870723 4.953822 5.686778 37 H 8.555172 6.479411 6.781918 6.302891 7.068893 38 H 10.013901 8.261024 8.516894 8.265684 8.884572 39 H 8.574181 7.251053 6.928519 7.068262 7.214748 40 H 6.824624 5.132289 4.629222 4.609173 4.786245 41 H 3.866271 3.800726 2.722469 3.871719 3.835261 42 H 5.366251 6.104458 5.432529 6.186609 6.103295 43 H 4.921758 5.064275 4.697786 5.102220 5.381301 44 H 2.748696 1.090823 2.189079 2.815707 4.233318 45 H 3.312152 1.090551 2.180853 2.756624 4.192756 46 H 5.999130 4.214098 2.776110 2.167618 1.091814 47 H 6.795989 4.718349 3.511373 2.173253 1.092586 48 H 5.799675 4.243670 2.823014 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365927 0.000000 19 C 7.736592 6.614946 5.704187 0.000000 20 C 3.596193 2.537572 1.474788 4.229499 0.000000 21 C 4.717042 3.035911 2.503714 3.720471 1.399703 22 C 5.972912 4.412314 3.775663 2.453974 2.420678 23 C 6.317338 5.203701 4.268154 1.436046 2.793455 24 C 5.537448 4.938041 3.764284 2.455228 2.420246 25 C 4.154602 3.755557 2.486371 3.722112 1.399242 26 C 3.866635 6.242937 5.753669 10.278354 6.758723 27 C 4.884784 7.246044 6.565729 10.526877 7.380044 28 C 6.140777 8.539154 7.919685 11.864996 8.761952 29 C 6.585646 8.989619 8.556583 12.904620 9.549837 30 C 5.872360 8.207760 7.956100 12.711717 9.085135 31 C 4.525010 6.841371 6.597616 11.465447 7.750616 32 H 6.780048 7.966943 7.062583 8.829070 7.132844 33 H 5.700982 7.616094 7.188866 11.217113 8.037736 34 H 2.481465 4.224678 3.204925 7.087608 3.796205 35 H 2.119681 4.264083 4.328119 9.794129 5.699114 36 H 3.490838 1.079674 2.207516 6.609666 2.938109 37 H 4.822411 2.754815 2.728486 4.585926 2.160048 38 H 6.860745 5.079427 4.649798 2.673078 3.404079 39 H 6.179350 5.874702 4.633344 2.675293 3.403526 40 H 3.775081 4.020366 2.684434 4.596282 2.149501 41 H 4.907962 7.152626 6.297684 9.772837 6.925320 42 H 7.651334 10.057700 9.634830 13.924556 10.622267 43 H 6.514098 8.762510 8.651961 13.599488 9.855864 44 H 3.363596 5.099473 4.955993 9.799510 6.064739 45 H 2.570056 3.919311 3.501432 8.039290 4.420397 46 H 2.772237 4.812540 4.207011 8.592371 5.106194 47 H 2.698701 4.503843 4.416057 9.461366 5.608313 48 H 3.440160 5.718016 5.414208 10.252383 6.540130 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412894 2.787970 2.408521 1.386191 0.000000 26 C 8.012309 9.052139 9.014331 7.922964 6.718152 27 C 8.692129 9.598375 9.362301 8.159039 7.080280 28 C 10.075359 10.982263 10.724412 9.501529 8.446441 29 C 10.825134 11.831692 11.701251 10.534224 9.397826 30 C 10.294998 11.401537 11.433218 10.360150 9.134971 31 C 8.937156 10.067615 10.158365 9.135172 7.878197 32 H 7.880237 8.311946 8.045016 7.305355 6.819438 33 H 9.037139 9.991926 10.050059 9.160627 8.115570 34 H 5.110721 5.994683 5.835195 4.726605 3.549410 35 H 6.792846 8.061729 8.388444 7.536663 6.163756 36 H 2.942340 4.260802 5.270686 5.277365 4.277865 37 H 1.084641 2.134104 3.386311 3.871409 3.400321 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155060 1.084010 2.148114 40 H 3.393800 3.871539 3.392018 2.143660 1.083586 41 H 8.256288 9.047657 8.679538 7.423693 6.446631 42 H 11.903487 12.899094 12.741076 11.554640 10.439852 43 H 11.018183 12.176878 12.292378 11.266058 10.008252 44 H 7.000127 8.154188 8.478731 7.726805 6.501488 45 H 5.336860 6.428477 6.730398 6.030583 4.854811 46 H 6.465626 7.451446 7.321029 6.159124 4.928312 47 H 6.815414 7.970554 8.111134 7.135643 5.820575 48 H 7.845771 8.947519 8.940205 7.825687 6.543625 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394707 2.379139 2.721585 2.393540 1.384112 32 H 5.588979 5.528952 6.322418 7.096242 7.144142 33 H 3.023811 3.480643 3.855725 3.864060 3.446792 34 H 3.197692 3.607134 4.991970 5.875993 5.636103 35 H 2.754824 4.036850 4.995666 5.051041 4.095081 36 H 7.296102 8.320882 9.608739 10.028323 9.201679 37 H 8.305275 9.125368 10.493518 11.128342 10.474009 38 H 10.022480 10.613258 11.997745 12.816776 12.340943 39 H 8.154295 8.206800 9.497289 10.623216 10.590240 40 H 5.914965 6.162834 7.507667 8.508357 8.336495 41 H 2.145052 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742125 3.978638 4.912118 4.969501 4.043584 45 H 3.460850 4.470141 5.690293 6.118077 5.425898 46 H 3.332955 3.680897 4.777369 5.484304 5.256242 47 H 4.013244 4.746118 5.673326 5.998705 5.435540 48 H 2.670725 3.206781 3.962168 4.280344 3.887617 31 32 33 34 35 31 C 0.000000 32 H 6.439370 0.000000 33 H 2.994045 4.160185 0.000000 34 H 4.436748 4.953808 4.880519 0.000000 35 H 2.819289 7.125997 4.743061 3.509942 0.000000 36 H 7.838006 8.775822 8.548809 5.263598 5.209430 37 H 9.094821 8.332724 9.211984 5.639258 6.803558 38 H 10.992830 9.053400 10.825953 7.014353 8.929195 39 H 9.440719 7.361220 9.436638 5.011247 8.075699 40 H 7.137081 6.476514 7.538182 2.776289 5.624068 41 H 3.366582 5.174918 4.046731 3.163918 4.519904 42 H 3.386850 7.860347 4.626223 6.928846 6.059036 43 H 2.134960 7.939559 3.984787 6.557968 4.567210 44 H 2.809865 5.157837 2.720559 3.624608 2.575040 45 H 4.109250 4.588650 3.807004 2.528588 3.066312 46 H 4.263241 7.366524 6.151098 2.671097 3.060887 47 H 4.439922 8.572600 6.761849 3.919017 2.516864 48 H 3.085709 7.837857 5.633253 3.762647 2.474314 36 37 38 39 40 36 H 0.000000 37 H 2.338295 0.000000 38 H 4.727933 2.459893 0.000000 39 H 6.287873 4.955361 4.299528 0.000000 40 H 4.742958 4.295668 4.955472 2.474567 0.000000 41 H 8.228336 8.801282 10.084815 7.368912 5.484682 42 H 11.092424 12.211482 13.888521 11.603301 9.530832 43 H 9.706868 11.113027 13.084240 11.548922 9.251693 44 H 5.990008 6.998912 8.950038 8.253456 6.083022 45 H 4.825403 5.436118 7.239965 6.608459 4.564038 46 H 5.823906 6.904162 8.479705 6.379518 4.038222 47 H 5.396295 7.008761 8.906549 7.545384 5.146800 48 H 6.716038 8.127199 9.938998 8.087316 5.699839 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460336 5.965958 4.524027 0.000000 45 H 4.538970 7.172948 6.080326 1.773375 0.000000 46 H 3.519514 6.445617 6.091314 4.761690 4.401851 47 H 4.914020 6.919826 6.017096 4.919059 4.847800 48 H 3.562776 5.182929 4.587399 4.429207 4.751768 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327632 0.0729494 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5793927788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5369420320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000025 0.000000 -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 6.44D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3672 3582. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3672 3582. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000118 0.000000274 0.000000122 2 9 0.000000295 0.000000955 0.000000563 3 9 -0.000000310 0.000000756 -0.000000047 4 8 0.000000343 0.000000110 -0.000000143 5 7 0.000000500 -0.000000061 0.000000701 6 7 0.000000581 -0.000000251 0.000000097 7 7 0.000000406 -0.000000302 0.000001132 8 7 -0.000000011 -0.000000142 -0.000000021 9 7 -0.000000148 -0.000002092 -0.000001048 10 6 0.000000867 -0.000000511 0.000000487 11 6 0.000000437 -0.000000269 0.000000530 12 6 0.000000330 0.000000008 0.000000543 13 6 -0.000000619 0.000000337 0.000000025 14 6 0.000000006 0.000000517 0.000000156 15 6 -0.000000748 0.000000894 -0.000000100 16 6 -0.000000292 0.000000330 0.000000313 17 6 -0.000000042 0.000000195 0.000000136 18 6 0.000000068 -0.000000290 -0.000001060 19 6 -0.000000043 -0.000001892 -0.000001282 20 6 -0.000000073 -0.000000710 -0.000000571 21 6 -0.000000251 -0.000000788 -0.000000175 22 6 -0.000000259 -0.000001159 -0.000000494 23 6 0.000000120 -0.000001296 -0.000000968 24 6 -0.000000129 -0.000001037 -0.000000876 25 6 0.000000009 -0.000000913 -0.000000929 26 6 0.000000504 0.000000768 0.000000154 27 6 -0.000000200 0.000000564 0.000000303 28 6 -0.000000293 0.000000856 0.000000281 29 6 0.000000087 0.000001090 0.000000206 30 6 -0.000000084 0.000001281 0.000000888 31 6 -0.000000307 0.000001291 0.000000382 32 1 0.000000543 -0.000000667 0.000000396 33 1 0.000000502 0.000000440 0.000000697 34 1 -0.000000252 -0.000000222 0.000000005 35 1 0.000000025 0.000000787 0.000000384 36 1 -0.000000080 -0.000000274 0.000000054 37 1 0.000000036 -0.000001006 -0.000000214 38 1 0.000000016 -0.000001501 -0.000000503 39 1 -0.000000343 -0.000001177 -0.000001124 40 1 -0.000000299 -0.000000686 -0.000000561 41 1 -0.000000321 0.000000420 -0.000000066 42 1 -0.000000157 0.000001427 0.000000505 43 1 0.000000091 0.000001507 0.000000841 44 1 0.000000426 0.000000294 0.000000555 45 1 0.000000287 -0.000000089 0.000000464 46 1 -0.000000255 0.000000422 -0.000000339 47 1 -0.000000389 0.000000941 -0.000000301 48 1 -0.000000457 0.000000871 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002092 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000138 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 DE= -1.16D-10 DEPred=-9.71D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00109 0.00215 0.00290 0.00348 Eigenvalues --- 0.00483 0.00639 0.00714 0.00913 0.01113 Eigenvalues --- 0.01366 0.01640 0.01763 0.01828 0.01897 Eigenvalues --- 0.01956 0.02003 0.02039 0.02060 0.02102 Eigenvalues --- 0.02127 0.02151 0.02176 0.02204 0.02251 Eigenvalues --- 0.02315 0.02350 0.02452 0.02540 0.02668 Eigenvalues --- 0.02791 0.03242 0.03345 0.03452 0.03538 Eigenvalues --- 0.04169 0.04339 0.04665 0.04889 0.05130 Eigenvalues --- 0.05363 0.05446 0.05916 0.06095 0.06382 Eigenvalues --- 0.06845 0.07286 0.07825 0.08562 0.10429 Eigenvalues --- 0.11262 0.12039 0.12601 0.13232 0.13811 Eigenvalues --- 0.14143 0.14462 0.15166 0.15281 0.15402 Eigenvalues --- 0.15586 0.15723 0.15989 0.16094 0.16202 Eigenvalues --- 0.16941 0.17163 0.18076 0.18917 0.19440 Eigenvalues --- 0.19654 0.20590 0.20994 0.21580 0.21865 Eigenvalues --- 0.22108 0.22560 0.22914 0.23194 0.23547 Eigenvalues --- 0.23890 0.24488 0.24638 0.25421 0.26126 Eigenvalues --- 0.26905 0.27198 0.28075 0.29627 0.30514 Eigenvalues --- 0.30838 0.31836 0.32833 0.33545 0.33922 Eigenvalues --- 0.34342 0.34432 0.34546 0.34704 0.34964 Eigenvalues --- 0.35238 0.35395 0.35493 0.35551 0.35650 Eigenvalues --- 0.35711 0.35805 0.35945 0.36033 0.36469 Eigenvalues --- 0.36602 0.37397 0.37780 0.39187 0.39253 Eigenvalues --- 0.40991 0.42289 0.43133 0.43744 0.44179 Eigenvalues --- 0.45136 0.45371 0.46551 0.47198 0.47731 Eigenvalues --- 0.48247 0.48374 0.49396 0.50100 0.50507 Eigenvalues --- 0.52148 0.52986 0.53445 0.54519 0.58777 Eigenvalues --- 0.60618 0.64218 1.24747 Eigenvalue 1 is 1.19D-06 Eigenvector: D64 D68 D66 D13 D54 1 0.27664 0.25168 0.24385 0.22027 -0.21590 D55 D2 D60 D61 D56 1 -0.21416 0.19594 -0.19587 -0.19413 -0.18691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 144 143 142 141 140 RFO step: Lambda=-1.14889120D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.33891 0.07464 -0.01144 0.01483 0.58306 Iteration 1 RMS(Cart)= 0.00013574 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 3.27890 0.00000 0.00000 0.00001 0.00001 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00001 0.00001 2.64964 R6 1.83772 0.00000 0.00000 -0.00001 -0.00001 1.83771 R7 2.55477 0.00000 0.00000 0.00001 0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 -0.00002 -0.00002 2.73139 R10 2.49397 0.00000 0.00000 -0.00001 -0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00001 0.00001 2.49327 R13 2.46042 0.00000 0.00000 -0.00001 -0.00001 2.46041 R14 2.60680 0.00000 0.00000 0.00001 0.00001 2.60681 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 -0.00001 2.95600 R22 2.88413 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00001 0.00001 2.84637 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00001 0.00001 2.06324 R27 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06468 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00001 0.00001 2.58124 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00001 0.00001 2.78696 R32 2.71373 0.00000 0.00000 -0.00002 -0.00002 2.71372 R33 2.64506 0.00000 0.00000 0.00001 0.00001 2.64507 R34 2.64418 0.00000 0.00000 0.00002 0.00002 2.64420 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00001 0.00001 1.56241 A2 1.86624 0.00000 0.00000 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0.00002 1.91618 A22 1.92927 0.00000 0.00000 -0.00001 -0.00001 1.92926 A23 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86725 A24 1.91640 0.00000 0.00000 -0.00002 -0.00002 1.91638 A25 1.90705 0.00000 0.00000 0.00002 0.00002 1.90707 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A29 1.88483 0.00000 0.00000 0.00001 0.00001 1.88483 A30 1.91545 0.00000 0.00000 -0.00002 -0.00002 1.91543 A31 1.90343 0.00000 0.00000 0.00001 0.00001 1.90344 A32 1.88934 0.00000 0.00000 0.00001 0.00001 1.88935 A33 1.92060 0.00000 0.00000 -0.00002 -0.00002 1.92058 A34 1.92757 0.00000 0.00000 0.00001 0.00001 1.92758 A35 1.92814 0.00000 0.00000 0.00001 0.00001 1.92815 A36 1.89976 0.00000 0.00000 0.00001 0.00001 1.89977 A37 1.89525 0.00000 0.00000 -0.00001 -0.00001 1.89524 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 -0.00001 -0.00001 1.98442 A40 2.14244 0.00000 0.00000 0.00002 0.00002 2.14246 A41 2.15625 0.00000 0.00000 -0.00001 -0.00001 2.15624 A42 1.92611 0.00000 0.00000 -0.00001 -0.00001 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00001 0.00001 2.24517 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 -0.00001 -0.00001 2.08164 A47 2.20847 0.00000 0.00000 0.00001 0.00001 2.20848 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00001 0.00001 2.09898 A53 2.07730 0.00000 0.00000 -0.00001 -0.00001 2.07729 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08901 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10086 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00001 0.00001 2.09228 A58 2.09473 0.00000 0.00000 -0.00001 -0.00002 2.09472 A59 2.09618 0.00000 0.00000 0.00001 0.00001 2.09619 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00001 0.00001 2.08382 A65 2.09345 0.00000 0.00000 -0.00001 -0.00001 2.09344 A66 2.09806 0.00000 0.00000 0.00001 0.00001 2.09807 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14012 A68 2.04448 0.00000 0.00000 -0.00001 -0.00001 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 -0.00001 -0.00001 2.08755 A71 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A72 2.07082 0.00000 0.00000 0.00000 -0.00001 2.07081 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 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0.00725 D86 3.13877 0.00000 0.00000 -0.00003 -0.00003 3.13874 D87 -3.11427 0.00000 0.00000 -0.00001 -0.00001 -3.11428 D88 0.01722 0.00000 0.00000 -0.00001 -0.00001 0.01721 D89 3.13985 0.00000 0.00000 0.00001 0.00001 3.13986 D90 0.00181 0.00000 0.00000 0.00002 0.00002 0.00183 D91 0.00831 0.00000 0.00000 0.00001 0.00002 0.00832 D92 -3.12973 0.00000 0.00000 0.00003 0.00002 -3.12971 D93 3.13979 0.00000 0.00000 0.00002 0.00002 3.13980 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00537 0.00000 0.00000 0.00000 0.00001 -0.00536 D96 3.13858 0.00000 0.00000 -0.00001 -0.00001 3.13858 D97 -0.00013 0.00000 0.00000 -0.00003 -0.00002 -0.00015 D98 -3.13637 0.00000 0.00000 0.00002 0.00002 -3.13635 D99 3.13910 0.00000 0.00000 -0.00001 -0.00001 3.13909 D100 0.00286 0.00000 0.00000 0.00003 0.00003 0.00289 D101 -3.10716 0.00000 0.00000 -0.00005 -0.00005 -3.10721 D102 0.02516 0.00000 0.00000 -0.00005 -0.00005 0.02511 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00004 0.00004 -0.02550 D106 3.10529 0.00000 0.00000 0.00003 0.00003 3.10532 D107 -3.13267 0.00000 0.00000 -0.00001 -0.00002 -3.13269 D108 -0.00185 0.00000 0.00000 -0.00002 -0.00002 -0.00187 D109 3.14048 0.00000 0.00000 -0.00002 -0.00001 3.14046 D110 0.00073 0.00000 0.00000 0.00001 0.00001 0.00073 D111 0.00824 0.00000 0.00000 -0.00001 -0.00001 0.00823 D112 -3.13151 0.00000 0.00000 0.00001 0.00001 -3.13150 D113 -3.14110 0.00000 0.00000 0.00003 0.00002 -3.14108 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 -0.00002 -0.00002 3.13886 D117 0.00039 0.00000 0.00000 -0.00002 -0.00002 0.00036 D118 3.14130 0.00000 0.00000 -0.00002 -0.00002 3.14128 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00002 0.00003 3.13228 D122 0.00124 0.00000 0.00000 0.00003 0.00003 0.00127 D123 -0.00867 0.00000 0.00000 0.00002 0.00003 -0.00865 D124 -3.13969 0.00000 0.00000 0.00003 0.00003 -3.13966 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000662 0.000006 NO RMS Displacement 0.000136 0.000004 NO Predicted change in Energy=-4.278885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989361 7.925820 6.668402 2 9 0 -2.028018 10.802645 2.837250 3 9 0 2.391065 9.503285 -0.018419 4 8 0 1.075248 8.397733 4.446925 5 7 0 1.120107 11.155963 5.091984 6 7 0 2.129692 10.893070 5.951828 7 7 0 2.734236 12.507050 4.486146 8 7 0 -0.506368 7.357944 6.483759 9 7 0 3.780941 4.284112 11.991713 10 6 0 3.069045 11.727786 5.548585 11 6 0 1.502115 12.113124 4.226388 12 6 0 -0.106780 10.393148 5.136882 13 6 0 -0.065871 9.168211 4.182022 14 6 0 -1.361428 8.310781 4.364280 15 6 0 -1.360536 7.093268 3.428790 16 6 0 -1.492603 7.854182 5.793632 17 6 0 -2.206069 7.240171 8.036203 18 6 0 -0.887235 7.011807 7.763626 19 6 0 2.993828 4.749003 11.278563 20 6 0 0.112514 6.436742 8.682768 21 6 0 -0.104858 6.412723 10.065286 22 6 0 0.834260 5.857799 10.919642 23 6 0 2.016806 5.323199 10.396560 24 6 0 2.249674 5.351402 9.017723 25 6 0 1.301612 5.905160 8.171525 26 6 0 0.050738 9.656787 2.740821 27 6 0 1.176473 9.341398 1.982423 28 6 0 1.295320 9.821965 0.688306 29 6 0 0.327081 10.619249 0.100318 30 6 0 -0.801577 10.940774 0.845896 31 6 0 -0.918334 10.458478 2.137995 32 1 0 4.028749 11.781093 6.042233 33 1 0 0.858286 12.485183 3.442324 34 1 0 0.938805 7.978395 5.313672 35 1 0 -2.220475 8.942601 4.126707 36 1 0 -2.753967 7.027372 8.941865 37 1 0 -1.005983 6.847027 10.484566 38 1 0 0.661516 5.844470 11.989666 39 1 0 3.168035 4.938971 8.615740 40 1 0 1.476337 5.924398 7.102292 41 1 0 1.956656 8.728618 2.413399 42 1 0 0.456264 10.978379 -0.913386 43 1 0 -1.590858 11.560795 0.437810 44 1 0 -0.943720 11.046073 4.885666 45 1 0 -0.221571 10.056331 6.167743 46 1 0 -0.473987 6.482460 3.610482 47 1 0 -2.250612 6.482305 3.596781 48 1 0 -1.354556 7.413757 2.384577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886515 0.000000 3 F 8.726451 5.419546 0.000000 4 O 4.656040 4.243220 4.784654 0.000000 5 N 5.459546 3.888361 5.519320 2.833010 0.000000 6 N 5.960097 5.195704 6.135444 3.098918 1.351928 7 N 7.649148 5.320049 5.425078 4.431734 2.190408 8 N 2.553787 5.241986 7.434778 2.780533 4.359749 9 N 9.350758 12.650672 13.168705 9.009245 10.094981 10 C 7.239697 5.846989 6.033208 4.034617 2.081784 11 C 6.608351 4.013589 5.061608 3.746329 1.345862 12 C 4.091764 3.024426 5.797259 2.419693 1.445390 13 C 4.033908 2.886141 4.877757 1.402128 2.487113 14 C 2.847338 2.997590 5.891632 2.439628 3.844818 15 C 3.720389 3.815092 5.636128 2.944703 5.042350 16 C 1.735120 4.209549 7.182085 2.950072 4.268527 17 C 1.718878 6.304922 9.546322 4.998991 5.921597 18 C 2.540446 6.319891 8.804257 4.095441 5.323639 19 C 8.194163 11.537820 12.271443 7.979064 9.101304 20 C 3.987061 7.603491 9.502954 4.765995 6.014983 21 C 4.706235 8.672628 10.838003 6.074446 6.980874 22 C 6.080283 9.897940 11.634190 6.957399 7.881234 23 C 6.762729 10.174876 11.228756 6.762946 7.934969 24 C 6.292410 9.285093 9.945350 5.617082 7.097907 25 C 4.975429 7.970338 9.011581 4.487405 6.089947 26 C 5.259691 2.375609 3.621339 2.354916 2.986477 27 C 6.427786 3.624188 2.346233 2.640932 3.600722 28 C 7.597065 4.077287 1.342265 4.025430 4.604631 29 C 7.835373 3.615373 2.349362 4.938408 5.082684 30 C 6.912157 2.342803 3.606436 4.791340 4.665666 31 C 5.588210 1.356026 4.063821 3.681331 3.656197 32 H 8.031754 6.921972 6.678466 4.766057 3.123133 33 H 6.782312 3.395262 4.818492 4.214682 2.134656 34 H 4.155544 4.786553 5.732847 0.972477 3.190448 35 H 2.843456 2.271454 6.225973 3.355773 4.121919 36 H 2.455861 7.214292 10.624885 6.061787 6.846554 37 H 4.434038 8.670232 11.353780 6.571858 7.222682 38 H 6.780617 10.750991 12.671715 7.973911 8.717814 39 H 7.115259 9.735121 9.797211 5.807048 7.433832 40 H 4.912882 7.366708 8.021826 3.650923 5.615827 41 H 6.573631 4.512080 2.588930 2.240891 3.710342 42 H 8.869834 4.502200 2.592359 5.981288 6.044559 43 H 7.347730 2.554058 4.505242 5.760737 5.401347 44 H 4.135066 2.330444 6.127890 3.358933 2.077023 45 H 3.528512 3.861661 6.737976 2.719173 2.041212 46 H 4.214412 4.655846 5.522937 2.601546 5.155349 47 H 3.473376 4.392240 6.613710 3.931025 5.953189 48 H 4.613670 3.484684 4.916319 3.335482 5.240049 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441720 6.403536 0.000000 9 N 9.104129 11.182390 7.626731 0.000000 10 C 1.319750 1.359458 5.723080 9.870612 0.000000 11 C 2.204435 1.319384 5.633957 11.259963 2.086136 12 C 2.432256 3.600473 3.344580 9.971129 3.469383 13 C 3.305730 4.368173 2.961267 9.982167 4.271605 14 C 4.623467 5.864980 2.476130 10.041702 5.719055 15 C 5.743336 6.869803 3.183158 10.375442 6.752294 16 C 4.730844 6.420659 1.301994 8.886613 5.989448 17 C 6.040457 8.046710 2.304981 7.760711 7.358924 18 C 5.239147 7.352185 1.379467 6.863594 6.542096 19 C 8.177431 10.314630 6.484450 1.159420 9.030045 20 C 5.602312 7.831583 2.463182 5.388905 6.823439 21 C 6.479757 8.736594 3.725854 4.831309 7.663168 22 C 7.191055 9.445227 4.870808 3.508384 8.264337 23 C 7.126840 9.330349 5.081004 2.595456 8.101161 24 C 6.334366 8.483708 4.247700 3.511197 7.305106 25 C 5.521957 7.695413 2.868436 4.834119 6.626206 26 C 4.020076 4.286177 4.427713 11.329566 4.613323 27 C 4.367207 4.326270 5.198853 11.512832 4.689797 28 C 5.435817 4.868650 6.550172 12.830165 5.513671 29 C 6.128993 5.347305 7.216583 13.909291 6.199260 30 C 5.887712 5.310990 6.686503 13.767348 6.141366 31 C 4.901496 4.801222 5.354315 12.541999 5.398375 32 H 2.098374 2.150391 6.350314 9.574052 1.080537 33 H 3.232478 2.146912 6.115652 12.202113 3.146020 34 H 3.212598 4.941365 1.960253 8.143814 4.318685 35 H 5.104836 6.114217 3.317378 10.935120 6.144755 36 H 6.908984 8.944309 3.347127 7.715703 8.216794 37 H 6.837297 9.055724 4.064124 5.635128 8.049321 38 H 8.006208 10.246411 5.828341 3.487913 9.049702 39 H 6.604988 8.632355 4.888559 3.493092 7.450185 40 H 5.141803 7.194292 2.523640 5.648732 6.215307 41 H 4.151539 4.379208 4.951068 10.715679 4.479041 42 H 7.066740 6.056479 8.291681 14.913359 7.010371 43 H 6.685264 5.999238 7.442687 14.673072 6.918280 44 H 3.256682 3.977616 4.043201 10.887721 4.123891 45 H 2.505033 4.191728 2.731716 9.124541 3.742361 46 H 5.631566 6.881510 3.003872 9.653092 6.619877 47 H 6.647418 7.870021 3.484792 10.568187 7.721617 48 H 6.080369 6.861228 4.186387 11.334244 6.941905 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.336624 1.553674 0.000000 14 C 4.762006 2.550943 1.564248 0.000000 15 C 5.833514 3.921567 2.559083 1.535409 0.000000 16 C 5.437203 2.966172 2.521809 1.506232 2.487751 17 C 7.211865 4.770152 4.811704 3.916969 4.686658 18 C 6.651653 4.352283 4.260587 3.669843 4.361359 19 C 10.304788 8.898898 8.902362 8.914136 9.277661 20 C 7.349261 5.317382 5.267775 4.932937 5.495924 21 C 8.316831 6.335058 6.496694 6.138653 6.788442 22 C 9.185575 7.409134 7.560727 7.335594 7.902935 23 C 9.189071 7.607774 7.598825 7.531701 7.942883 24 C 8.320856 6.784764 6.581321 6.591853 6.877782 25 C 7.358202 5.597738 5.332321 5.232009 5.567061 26 C 3.216674 2.511603 1.526226 2.538024 3.006099 27 C 3.581046 3.564201 2.532124 3.629925 3.685442 28 C 4.220213 4.699144 3.806085 4.780666 4.691440 29 C 4.542776 5.060270 4.349739 5.134341 5.134133 30 C 4.255481 4.381232 3.848764 4.428241 4.667663 31 C 3.599696 3.107444 2.563109 3.124944 3.631299 32 H 3.129124 4.455182 5.201293 6.626658 7.605930 33 H 1.080601 2.859981 3.521864 4.816925 5.830618 34 H 4.312249 2.637335 1.925011 2.510557 3.102128 35 H 4.890790 2.755403 2.167090 1.092519 2.155601 36 H 8.137250 5.728346 5.870703 4.953845 5.686825 37 H 8.554948 6.479295 6.781870 6.302921 7.068968 38 H 10.013547 8.260835 8.516786 8.265682 8.884637 39 H 8.573808 7.250856 6.928381 7.068242 7.214804 40 H 6.824356 5.132137 4.629115 4.609170 4.786306 41 H 3.866319 3.800762 2.722478 3.871719 3.835251 42 H 5.366444 6.104527 5.432543 6.186586 6.103224 43 H 4.921876 5.064303 4.697784 5.102195 5.381246 44 H 2.748701 1.090820 2.189087 2.815696 4.233307 45 H 3.312152 1.090549 2.180845 2.756573 4.192714 46 H 5.999059 4.214051 2.776055 2.167608 1.091819 47 H 6.795991 4.718329 3.511367 2.173253 1.092581 48 H 5.799732 4.243689 2.823053 2.173459 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.432112 0.000000 18 C 2.226419 1.365933 0.000000 19 C 7.736580 6.614964 5.704184 0.000000 20 C 3.596198 2.537592 1.474795 4.229490 0.000000 21 C 4.717062 3.035941 2.503729 3.720465 1.399709 22 C 5.972924 4.412344 3.775675 2.453973 2.420682 23 C 6.317339 5.203724 4.268160 1.436037 2.793455 24 C 5.537446 4.938064 3.764293 2.455208 2.420250 25 C 4.154600 3.755582 2.486383 3.722093 1.399250 26 C 3.866645 6.242940 5.753633 10.278189 6.758642 27 C 4.884782 7.246034 6.565683 10.526685 7.379950 28 C 6.140768 8.539144 7.919639 11.864797 8.761859 29 C 6.585641 8.989621 8.556546 12.904436 9.549756 30 C 5.872364 8.207776 7.956074 12.711556 9.085066 31 C 4.525021 6.841390 6.597592 11.465299 7.750552 32 H 6.779953 7.966734 7.062308 8.828392 7.132420 33 H 5.701009 7.616046 7.188766 11.216758 8.037542 34 H 2.481438 4.224617 3.204839 7.087455 3.796085 35 H 2.119692 4.264110 4.328126 9.794093 5.699110 36 H 3.490849 1.079675 2.207527 6.609710 2.938144 37 H 4.822450 2.754859 2.728510 4.585916 2.160057 38 H 6.860758 5.079458 4.649808 2.673087 3.404080 39 H 6.179344 5.874724 4.633353 2.675269 3.403530 40 H 3.775085 4.020394 2.684454 4.596256 2.149514 41 H 4.907953 7.152600 6.297626 9.772625 6.925211 42 H 7.651325 10.057702 9.634792 13.924366 10.622184 43 H 6.514097 8.762526 8.651934 13.599330 9.855797 44 H 3.363606 5.099441 4.955921 9.799312 6.064614 45 H 2.570008 3.919201 3.501297 8.039092 4.420225 46 H 2.772245 4.812613 4.207088 8.592443 5.106286 47 H 2.698662 4.503867 4.416080 9.461409 5.608360 48 H 3.440158 5.718049 5.414251 10.252431 6.540188 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407958 1.399224 0.000000 24 C 2.787043 2.424279 1.398647 0.000000 25 C 2.412905 2.787975 2.408518 1.386189 0.000000 26 C 8.012238 9.052035 9.014197 7.922826 6.718032 27 C 8.692044 9.598253 9.362146 8.158878 7.080140 28 C 10.075276 10.982141 10.724254 9.501364 8.446299 29 C 10.825064 11.831585 11.701107 10.534073 9.397698 30 C 10.294941 11.401446 11.433093 10.360018 9.134859 31 C 8.937103 10.067530 10.158249 9.135051 7.878093 32 H 7.879788 8.311396 8.044407 7.304765 6.818926 33 H 9.036927 9.991651 10.049756 9.160343 8.115331 34 H 5.110617 5.994561 5.835058 4.726465 3.549262 35 H 6.792852 8.061723 8.388425 7.536643 6.163741 36 H 2.942388 4.260854 5.270732 5.277410 4.277909 37 H 1.084639 2.134094 3.386303 3.871411 3.400333 38 H 2.147900 1.083959 2.155579 3.405555 3.871899 39 H 3.871041 3.405689 2.155059 1.084010 2.148111 40 H 3.393814 3.871545 3.392012 2.143653 1.083586 41 H 8.256185 9.047516 8.679364 7.423514 6.446474 42 H 11.903416 12.898984 12.740927 11.554485 10.439721 43 H 11.018128 12.176788 12.292255 11.265929 10.008144 44 H 7.000006 8.154034 8.478559 7.726639 6.501336 45 H 5.336698 6.428297 6.730213 6.030406 4.854632 46 H 6.465727 7.451546 7.321119 6.159211 4.928402 47 H 6.815473 7.970618 8.111188 7.135694 5.820625 48 H 7.845834 8.947584 8.940267 7.825753 6.543689 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.406051 1.385571 0.000000 29 C 2.823995 2.428309 1.385235 0.000000 30 C 2.442499 2.786104 2.381920 1.390372 0.000000 31 C 1.394707 2.379136 2.721583 2.393540 1.384111 32 H 5.588968 5.528983 6.322527 7.096377 7.144235 33 H 3.023915 3.480796 3.855949 3.864310 3.446996 34 H 3.197691 3.607143 4.991979 5.875999 5.636101 35 H 2.754842 4.036861 4.995668 5.051039 4.095081 36 H 7.296105 8.320872 9.608731 10.028329 9.201698 37 H 8.305240 9.125319 10.493472 11.128312 10.473992 38 H 10.022372 10.613133 11.997620 12.816666 12.340849 39 H 8.154140 8.206618 9.497099 10.623040 10.590086 40 H 5.914854 6.162700 7.507531 8.508235 8.336391 41 H 2.145047 1.081631 2.146792 3.402990 3.867628 42 H 3.906953 3.403545 2.146329 1.083171 2.163019 43 H 3.409390 3.869066 3.378802 2.163077 1.083478 44 H 2.742157 3.978688 4.912186 4.969574 4.043641 45 H 3.460865 4.470186 5.690353 6.118132 5.425928 46 H 3.332868 3.680778 4.777223 5.484158 5.256122 47 H 4.013256 4.746101 5.673287 5.998672 5.435533 48 H 2.670758 3.206811 3.962152 4.280295 3.887567 31 32 33 34 35 31 C 0.000000 32 H 6.439411 0.000000 33 H 2.994193 4.160181 0.000000 34 H 4.436744 4.953692 4.880530 0.000000 35 H 2.819295 7.125944 4.743105 3.509933 0.000000 36 H 7.838027 8.775589 8.548744 5.263534 5.209459 37 H 9.094806 8.332338 9.211812 5.639179 6.803587 38 H 10.992743 9.052829 10.825657 7.014230 8.929188 39 H 9.440579 7.360599 9.436339 5.011109 8.075674 40 H 7.136987 6.476065 7.537988 2.776150 5.624063 41 H 3.366575 5.174902 4.046837 3.163928 4.519916 42 H 3.386849 7.860511 4.626477 6.928853 6.059031 43 H 2.134953 7.939651 3.984959 6.557958 4.567200 44 H 2.809912 5.157843 2.720570 3.624602 2.575018 45 H 4.109266 4.588657 3.807010 2.528583 3.066242 46 H 4.263142 7.366381 6.151091 2.671078 3.060883 47 H 4.439929 8.572501 6.761927 3.918977 2.516901 48 H 3.085679 7.837860 5.633371 3.762701 2.474307 36 37 38 39 40 36 H 0.000000 37 H 2.338354 0.000000 38 H 4.727988 2.459878 0.000000 39 H 6.287915 4.955362 4.299528 0.000000 40 H 4.743000 4.295688 4.955475 2.474556 0.000000 41 H 8.228309 8.801213 10.084671 7.368711 5.484531 42 H 11.092430 12.211451 13.888408 11.603120 9.530707 43 H 9.706889 11.113010 13.084148 11.548773 9.251594 44 H 5.989967 6.998825 8.949875 8.253283 6.082900 45 H 4.825285 5.435982 7.239779 6.608290 4.563896 46 H 5.823992 6.904271 8.479806 6.379599 4.038309 47 H 5.396331 7.008831 8.906618 7.545433 5.146846 48 H 6.716075 8.127269 9.939061 8.087384 5.699911 41 42 43 44 45 41 H 0.000000 42 H 4.287201 0.000000 43 H 4.950660 2.521041 0.000000 44 H 4.460368 5.966032 4.524063 0.000000 45 H 4.539008 7.173006 6.080336 1.773361 0.000000 46 H 3.519412 6.445467 6.091202 4.761650 4.401802 47 H 4.914003 6.919788 6.017096 4.919062 4.847733 48 H 3.562838 5.182872 4.587338 4.429216 4.751757 46 47 48 46 H 0.000000 47 H 1.776678 0.000000 48 H 1.773572 1.771992 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327576 0.0729522 0.0654684 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5883166236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5458658719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000138 -0.000040 0.000025 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 6.22D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3650 3510. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3104 757. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000858 0.000002837 -0.000001702 2 9 -0.000000311 0.000002283 0.000000093 3 9 -0.000002241 0.000000751 -0.000000102 4 8 -0.000002306 0.000009356 -0.000005396 5 7 0.000007858 0.000006436 0.000002139 6 7 -0.000002384 -0.000004071 -0.000000991 7 7 -0.000005888 -0.000000250 0.000001239 8 7 -0.000000579 -0.000004477 0.000008012 9 7 -0.000001413 -0.000002586 -0.000001026 10 6 0.000002122 0.000000508 -0.000001524 11 6 0.000005848 0.000000965 0.000002010 12 6 -0.000000697 -0.000003932 0.000000463 13 6 0.000001411 -0.000001773 -0.000003548 14 6 -0.000003116 -0.000005727 0.000001565 15 6 0.000005366 -0.000000187 -0.000000928 16 6 -0.000000714 0.000005941 -0.000000314 17 6 0.000006015 -0.000002560 -0.000003003 18 6 0.000001652 0.000001603 -0.000000323 19 6 0.000005786 -0.000003200 0.000003521 20 6 0.000000627 -0.000002573 -0.000001288 21 6 0.000001525 0.000001018 -0.000005537 22 6 0.000001483 -0.000002216 -0.000002352 23 6 -0.000002940 0.000000481 -0.000002054 24 6 -0.000000654 0.000000650 -0.000001468 25 6 -0.000007962 -0.000001237 0.000000987 26 6 -0.000001346 -0.000001611 0.000001294 27 6 -0.000001599 0.000001359 0.000002747 28 6 0.000002631 0.000000941 0.000001856 29 6 0.000000133 0.000002596 0.000000723 30 6 -0.000001582 0.000000695 0.000001012 31 6 0.000000750 0.000001877 0.000003012 32 1 0.000001697 -0.000000482 0.000001408 33 1 0.000000103 -0.000001942 -0.000000378 34 1 -0.000000238 -0.000002803 0.000004991 35 1 -0.000000943 0.000000822 0.000000669 36 1 0.000000774 -0.000001084 -0.000000272 37 1 -0.000001925 -0.000000261 -0.000001130 38 1 -0.000000229 -0.000002606 0.000000544 39 1 0.000000005 -0.000001656 -0.000001206 40 1 -0.000000770 0.000001086 -0.000000942 41 1 0.000000797 -0.000000546 -0.000000449 42 1 -0.000000128 0.000001405 0.000000126 43 1 0.000000241 0.000000934 -0.000000532 44 1 -0.000000471 0.000000818 -0.000002164 45 1 0.000001610 0.000000064 0.000001679 46 1 -0.000003502 0.000001056 -0.000000825 47 1 -0.000003000 -0.000000743 0.000000277 48 1 -0.000000637 0.000002040 -0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009356 RMS 0.000002649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007180 RMS 0.000001773 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 DE= 2.31D-09 DEPred=-4.28D-11 R=-5.41D+01 Trust test=-5.41D+01 RLast= 4.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00001 0.00131 0.00195 0.00291 0.00362 Eigenvalues --- 0.00598 0.00704 0.00737 0.01050 0.01366 Eigenvalues --- 0.01423 0.01544 0.01789 0.01838 0.01931 Eigenvalues --- 0.01957 0.02012 0.02057 0.02093 0.02106 Eigenvalues --- 0.02133 0.02164 0.02183 0.02225 0.02291 Eigenvalues --- 0.02296 0.02354 0.02393 0.02427 0.02639 Eigenvalues --- 0.02711 0.03194 0.03317 0.03464 0.03932 Eigenvalues --- 0.04178 0.04456 0.04792 0.04956 0.05215 Eigenvalues --- 0.05391 0.05493 0.05843 0.06139 0.06385 Eigenvalues --- 0.07116 0.07139 0.07714 0.08475 0.10486 Eigenvalues --- 0.11257 0.12453 0.12737 0.13141 0.13715 Eigenvalues --- 0.14169 0.14542 0.14769 0.15326 0.15461 Eigenvalues --- 0.15677 0.15738 0.15991 0.16074 0.16188 Eigenvalues --- 0.16955 0.17434 0.18595 0.18921 0.19192 Eigenvalues --- 0.20213 0.20491 0.21114 0.21533 0.21819 Eigenvalues --- 0.22148 0.22520 0.22890 0.23127 0.23564 Eigenvalues --- 0.23919 0.24543 0.24765 0.25373 0.26348 Eigenvalues --- 0.27133 0.27238 0.28498 0.29009 0.30098 Eigenvalues --- 0.30843 0.32106 0.33156 0.33606 0.33685 Eigenvalues --- 0.34335 0.34435 0.34526 0.34626 0.34925 Eigenvalues --- 0.35229 0.35444 0.35502 0.35581 0.35673 Eigenvalues --- 0.35689 0.35861 0.35985 0.36371 0.36620 Eigenvalues --- 0.37131 0.37359 0.38100 0.38967 0.39852 Eigenvalues --- 0.40769 0.42832 0.43165 0.43830 0.44324 Eigenvalues --- 0.44939 0.45683 0.46663 0.47452 0.47566 Eigenvalues --- 0.48086 0.49027 0.49569 0.49791 0.50918 Eigenvalues --- 0.51100 0.52846 0.53089 0.54551 0.58327 Eigenvalues --- 0.60300 0.64720 1.24081 Eigenvalue 1 is 1.44D-05 Eigenvector: D76 D75 D74 D73 D17 1 0.37403 0.34611 0.33065 0.30273 -0.25567 D19 D18 D14 D64 D63 1 -0.23394 -0.23215 -0.17083 0.15631 0.15396 En-DIIS/RFO-DIIS IScMMF= 0 using points: 145 144 143 142 141 RFO step: Lambda=-1.52382078D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01029 0.48941 0.21178 0.37853 -0.09001 Iteration 1 RMS(Cart)= 0.00021936 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 3.27890 0.00000 0.00000 -0.00001 -0.00002 3.27888 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 -0.00001 2.53651 R5 2.64964 -0.00001 -0.00001 0.00000 -0.00001 2.64963 R6 1.83771 0.00001 0.00001 0.00000 0.00001 1.83772 R7 2.55477 0.00000 -0.00001 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73139 0.00001 0.00002 0.00001 0.00003 2.73142 R10 2.49397 0.00000 0.00001 0.00000 0.00001 2.49398 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 -0.00001 -0.00001 -0.00001 -0.00002 2.49325 R13 2.46041 0.00000 0.00001 0.00000 0.00001 2.46042 R14 2.60681 -0.00001 -0.00001 0.00000 -0.00001 2.60680 R15 2.19099 0.00000 0.00000 0.00001 0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 -0.00001 0.00001 0.00001 2.93603 R19 2.06135 0.00000 0.00000 -0.00001 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00001 2.06085 R21 2.95600 0.00000 0.00000 -0.00001 0.00000 2.95600 R22 2.88415 -0.00001 -0.00001 -0.00002 -0.00004 2.88411 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84637 0.00000 -0.00001 0.00000 -0.00002 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06324 0.00000 -0.00001 0.00000 -0.00001 2.06323 R27 2.06468 0.00000 0.00001 0.00000 0.00001 2.06468 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58124 -0.00001 -0.00001 0.00001 0.00000 2.58124 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78696 -0.00001 -0.00001 0.00001 0.00000 2.78696 R32 2.71372 0.00001 0.00002 -0.00004 -0.00002 2.71370 R33 2.64507 -0.00001 -0.00001 0.00001 0.00000 2.64507 R34 2.64420 -0.00001 -0.00002 0.00000 -0.00002 2.64418 R35 2.61835 0.00000 0.00000 -0.00001 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00001 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 -0.00001 -0.00001 2.64305 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 -0.00001 -0.00001 2.63337 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00001 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00001 0.00001 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 -0.00001 0.00000 -0.00001 1.56241 A2 1.86623 0.00000 0.00002 0.00000 0.00001 1.86624 A3 1.91281 0.00000 0.00000 0.00000 0.00001 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 -0.00001 0.00000 -0.00001 2.26041 A6 1.78668 0.00000 0.00000 0.00000 -0.00001 1.78667 A7 1.78515 0.00000 0.00000 0.00001 0.00001 1.78516 A8 1.95873 0.00000 0.00000 0.00000 -0.00001 1.95873 A9 2.01091 0.00000 0.00000 0.00000 -0.00001 2.01090 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14411 0.00000 -0.00001 0.00000 -0.00001 2.14409 A14 2.20987 0.00000 0.00001 0.00000 0.00001 2.20988 A15 1.95482 0.00000 0.00000 -0.00001 0.00000 1.95481 A16 1.90521 0.00000 -0.00001 -0.00001 -0.00002 1.90519 A17 1.85637 0.00000 -0.00001 0.00000 -0.00001 1.85636 A18 1.92899 0.00000 -0.00001 -0.00001 -0.00002 1.92897 A19 1.91794 0.00000 0.00001 0.00002 0.00003 1.91797 A20 1.89843 0.00000 0.00002 0.00001 0.00003 1.89845 A21 1.91618 0.00000 -0.00002 0.00000 -0.00002 1.91616 A22 1.92926 0.00000 0.00001 0.00000 0.00001 1.92927 A23 1.86725 0.00000 0.00001 -0.00001 0.00000 1.86725 A24 1.91638 0.00000 0.00002 0.00001 0.00003 1.91641 A25 1.90707 0.00000 -0.00002 -0.00001 -0.00003 1.90704 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 -0.00001 -0.00001 1.94247 A28 1.92715 0.00000 0.00000 0.00002 0.00002 1.92717 A29 1.88483 0.00000 -0.00001 0.00000 -0.00001 1.88483 A30 1.91543 0.00000 0.00001 -0.00001 0.00001 1.91544 A31 1.90344 0.00000 0.00000 0.00001 0.00000 1.90344 A32 1.88935 0.00000 -0.00001 0.00000 -0.00001 1.88933 A33 1.92058 0.00000 0.00002 -0.00001 0.00001 1.92059 A34 1.92758 0.00000 -0.00001 0.00001 0.00000 1.92758 A35 1.92815 0.00000 -0.00001 0.00001 0.00000 1.92815 A36 1.89977 0.00000 0.00000 0.00000 -0.00001 1.89976 A37 1.89524 0.00000 0.00001 0.00000 0.00001 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00001 0.00000 0.00001 1.98443 A40 2.14246 -0.00001 -0.00002 0.00000 -0.00002 2.14243 A41 2.15624 0.00000 0.00001 0.00000 0.00001 2.15626 A42 1.92611 0.00000 0.00001 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 -0.00001 -0.00001 2.11164 A44 2.24517 0.00000 -0.00001 0.00001 0.00000 2.24517 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08164 0.00000 0.00001 0.00000 0.00001 2.08165 A47 2.20848 0.00000 -0.00001 0.00001 -0.00001 2.20848 A48 2.11413 0.00000 0.00000 0.00000 -0.00001 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00001 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10673 A52 2.09898 0.00000 -0.00001 0.00000 0.00000 2.09898 A53 2.07729 0.00000 0.00001 0.00000 0.00001 2.07730 A54 2.08901 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10086 0.00000 0.00000 -0.00001 -0.00001 2.10086 A56 2.09326 0.00000 0.00000 0.00001 0.00000 2.09327 A57 2.09228 0.00000 -0.00001 0.00000 -0.00001 2.09226 A58 2.09472 0.00000 0.00002 0.00000 0.00001 2.09473 A59 2.09619 0.00000 -0.00001 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00001 0.00001 2.09320 A62 2.10022 0.00000 0.00000 -0.00002 -0.00001 2.10021 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08382 0.00000 -0.00001 0.00001 0.00000 2.08382 A65 2.09344 0.00000 0.00001 0.00000 0.00000 2.09344 A66 2.09807 0.00000 -0.00001 0.00000 -0.00001 2.09806 A67 2.14012 0.00000 0.00000 0.00000 0.00000 2.14012 A68 2.04448 0.00000 0.00001 0.00000 0.00001 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08755 0.00000 0.00001 0.00000 0.00001 2.08757 A71 2.10224 0.00000 -0.00001 0.00000 -0.00001 2.10223 A72 2.07081 0.00000 0.00000 0.00000 0.00001 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08115 A79 2.11965 0.00000 -0.00001 -0.00001 -0.00002 2.11963 A80 2.08238 0.00000 0.00001 0.00001 0.00002 2.08240 A81 2.08473 0.00000 0.00001 0.00000 0.00001 2.08474 A82 2.05102 0.00000 0.00000 0.00000 -0.00001 2.05101 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14027 0.00000 -0.00002 0.00002 0.00000 3.14027 A85 3.14355 0.00000 0.00003 -0.00003 0.00000 3.14355 D1 -0.00049 0.00000 -0.00002 -0.00001 -0.00003 -0.00052 D2 3.12902 0.00000 -0.00008 -0.00002 -0.00010 3.12892 D3 0.00833 0.00000 0.00002 0.00000 0.00002 0.00835 D4 -3.11074 0.00000 0.00001 0.00000 0.00002 -3.11072 D5 1.21915 0.00000 0.00006 -0.00006 0.00000 1.21916 D6 -0.89761 0.00000 0.00004 -0.00007 -0.00003 -0.89764 D7 -2.99648 0.00000 0.00003 -0.00007 -0.00004 -2.99652 D8 0.00639 0.00000 0.00001 0.00001 0.00002 0.00641 D9 3.08277 0.00000 0.00005 -0.00005 0.00001 3.08278 D10 -0.00806 0.00000 -0.00002 -0.00001 -0.00002 -0.00809 D11 3.13793 0.00000 -0.00006 -0.00002 -0.00008 3.13786 D12 -3.07701 0.00000 -0.00007 0.00005 -0.00001 -3.07702 D13 0.06899 0.00000 -0.00011 0.00004 -0.00007 0.06892 D14 -1.60378 0.00000 -0.00005 -0.00010 -0.00015 -1.60393 D15 2.53734 0.00000 -0.00003 -0.00008 -0.00012 2.53723 D16 0.49185 0.00000 -0.00004 -0.00009 -0.00013 0.49172 D17 1.45815 0.00000 0.00001 -0.00017 -0.00017 1.45799 D18 -0.68391 0.00000 0.00003 -0.00015 -0.00013 -0.68404 D19 -2.72941 0.00000 0.00002 -0.00016 -0.00014 -2.72955 D20 -0.00291 0.00000 0.00000 -0.00001 -0.00001 -0.00292 D21 3.13187 0.00000 -0.00001 -0.00001 -0.00002 3.13184 D22 -0.00169 0.00000 -0.00001 0.00000 -0.00001 -0.00170 D23 -3.13635 0.00000 0.00000 0.00001 0.00001 -3.13634 D24 0.00577 0.00000 0.00001 0.00000 0.00002 0.00578 D25 -3.14044 0.00000 0.00006 0.00002 0.00007 -3.14036 D26 -0.00752 0.00000 0.00001 0.00003 0.00003 -0.00749 D27 -3.13692 0.00000 0.00007 0.00003 0.00011 -3.13681 D28 0.01435 0.00000 0.00001 -0.00003 -0.00002 0.01433 D29 -3.13851 0.00000 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-1.05694 D48 -0.03447 0.00000 -0.00001 -0.00001 -0.00002 -0.03449 D49 -3.14063 0.00000 0.00004 0.00000 0.00004 -3.14059 D50 2.03900 0.00000 -0.00005 -0.00001 -0.00006 2.03894 D51 -1.06716 0.00000 0.00001 0.00000 0.00000 -1.06716 D52 -2.13475 0.00000 -0.00003 -0.00001 -0.00004 -2.13479 D53 1.04227 0.00000 0.00002 0.00000 0.00002 1.04230 D54 1.00270 0.00000 0.00006 0.00002 0.00007 1.00278 D55 3.10054 0.00000 0.00006 0.00001 0.00007 3.10060 D56 -1.08987 0.00000 0.00004 0.00002 0.00006 -1.08981 D57 -1.13585 0.00000 0.00004 0.00001 0.00005 -1.13580 D58 0.96199 0.00000 0.00004 0.00000 0.00004 0.96203 D59 3.05477 0.00000 0.00003 0.00001 0.00004 3.05481 D60 3.08036 0.00000 0.00005 0.00002 0.00006 3.08042 D61 -1.10499 0.00000 0.00005 0.00001 0.00005 -1.10494 D62 0.98779 0.00000 0.00003 0.00002 0.00005 0.98784 D63 2.36430 0.00000 -0.00003 0.00009 0.00006 2.36436 D64 -0.79057 0.00000 -0.00011 0.00009 -0.00002 -0.79059 D65 -1.77127 0.00000 -0.00002 0.00008 0.00006 -1.77121 D66 1.35705 0.00000 -0.00010 0.00008 -0.00002 1.35703 D67 0.30441 0.00000 -0.00002 0.00008 0.00006 0.30447 D68 -2.85046 0.00000 -0.00010 0.00008 -0.00002 -2.85048 D69 -0.01442 0.00000 -0.00002 0.00002 -0.00001 -0.01443 D70 3.13940 0.00000 0.00000 -0.00002 -0.00001 3.13939 D71 3.10245 0.00000 -0.00002 0.00001 0.00000 3.10244 D72 -0.02691 0.00000 0.00001 -0.00002 -0.00001 -0.02692 D73 2.83031 0.00000 0.00001 0.00020 0.00021 2.83052 D74 -0.31035 0.00000 0.00002 0.00022 0.00024 -0.31011 D75 -0.32407 0.00000 -0.00002 0.00023 0.00022 -0.32386 D76 2.81845 0.00000 0.00000 0.00025 0.00025 2.81870 D77 3.12988 0.00000 0.00001 0.00003 0.00003 3.12991 D78 -0.03202 0.00000 0.00002 0.00005 0.00007 -0.03195 D79 -0.01264 0.00000 0.00000 0.00001 0.00000 -0.01264 D80 3.10865 0.00000 0.00001 0.00003 0.00004 3.10868 D81 -3.13345 0.00000 -0.00003 -0.00005 -0.00008 -3.13353 D82 0.00277 0.00000 0.00001 -0.00002 0.00000 0.00277 D83 0.00905 0.00000 -0.00002 -0.00003 -0.00005 0.00901 D84 -3.13791 0.00000 0.00002 0.00000 0.00003 -3.13788 D85 0.00725 0.00000 0.00002 0.00002 0.00004 0.00729 D86 3.13874 0.00000 0.00003 0.00001 0.00004 3.13878 D87 -3.11428 0.00000 0.00001 0.00000 0.00001 -3.11427 D88 0.01721 0.00000 0.00002 -0.00001 0.00001 0.01722 D89 3.13986 0.00000 -0.00001 -0.00005 -0.00005 3.13980 D90 0.00183 0.00000 -0.00002 -0.00002 -0.00004 0.00178 D91 0.00832 0.00000 -0.00001 -0.00004 -0.00005 0.00827 D92 -3.12971 0.00000 -0.00003 -0.00002 -0.00004 -3.12975 D93 3.13980 0.00000 -0.00001 0.00003 0.00001 3.13981 D94 0.00055 0.00000 -0.00001 0.00002 0.00001 0.00057 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00001 0.00000 0.00000 3.13858 D97 -0.00015 0.00000 0.00002 0.00002 0.00004 -0.00011 D98 -3.13635 0.00000 -0.00002 -0.00001 -0.00003 -3.13638 D99 3.13909 0.00000 0.00001 0.00003 0.00004 3.13913 D100 0.00289 0.00000 -0.00003 0.00000 -0.00003 0.00286 D101 -3.10721 0.00000 0.00004 0.00002 0.00006 -3.10715 D102 0.02511 0.00000 0.00005 0.00001 0.00006 0.02516 D103 0.00085 0.00000 -0.00001 0.00001 0.00000 0.00086 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02550 0.00000 -0.00004 -0.00001 -0.00004 -0.02555 D106 3.10532 0.00000 -0.00002 -0.00003 -0.00005 3.10527 D107 -3.13269 0.00000 0.00001 0.00000 0.00001 -3.13267 D108 -0.00187 0.00000 0.00003 -0.00002 0.00001 -0.00186 D109 3.14046 0.00000 0.00002 0.00000 0.00001 3.14048 D110 0.00073 0.00000 -0.00001 0.00001 0.00000 0.00074 D111 0.00823 0.00000 0.00001 0.00001 0.00002 0.00825 D112 -3.13150 0.00000 -0.00002 0.00002 0.00001 -3.13149 D113 -3.14108 0.00000 -0.00002 -0.00001 -0.00003 -3.14111 D114 -0.00087 0.00000 -0.00001 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 -0.00002 -0.00002 -0.00138 D116 3.13886 0.00000 0.00002 -0.00002 0.00000 3.13886 D117 0.00036 0.00000 0.00002 0.00001 0.00003 0.00040 D118 3.14128 0.00000 0.00002 0.00001 0.00003 3.14131 D119 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13983 D120 0.00108 0.00000 0.00000 0.00001 0.00001 0.00109 D121 3.13228 0.00000 -0.00002 -0.00001 -0.00003 3.13225 D122 0.00127 0.00000 -0.00003 0.00001 -0.00003 0.00124 D123 -0.00865 0.00000 -0.00002 -0.00001 -0.00003 -0.00868 D124 -3.13966 0.00000 -0.00003 0.00001 -0.00003 -3.13969 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001210 0.000006 NO RMS Displacement 0.000219 0.000004 NO Predicted change in Energy=-2.439199D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989341 7.925847 6.668427 2 9 0 -2.028069 10.802660 2.837322 3 9 0 2.390953 9.503350 -0.018460 4 8 0 1.075268 8.397765 4.446879 5 7 0 1.120240 11.155975 5.091855 6 7 0 2.129782 10.893192 5.951781 7 7 0 2.734418 12.506906 4.485843 8 7 0 -0.506338 7.357986 6.483831 9 7 0 3.780907 4.284206 11.991844 10 6 0 3.069174 11.727821 5.548429 11 6 0 1.502311 12.112966 4.226099 12 6 0 -0.106689 10.393204 5.136834 13 6 0 -0.065864 9.168227 4.182015 14 6 0 -1.361415 8.310805 4.364344 15 6 0 -1.360548 7.093276 3.428873 16 6 0 -1.492568 7.854240 5.793699 17 6 0 -2.206085 7.240112 8.036207 18 6 0 -0.887241 7.011772 7.763659 19 6 0 2.993784 4.749048 11.278668 20 6 0 0.112476 6.436668 8.682809 21 6 0 -0.105070 6.412348 10.065297 22 6 0 0.834036 5.857424 10.919663 23 6 0 2.016763 5.323175 10.396635 24 6 0 2.249797 5.351680 9.017839 25 6 0 1.301723 5.905391 8.171621 26 6 0 0.050681 9.656782 2.740821 27 6 0 1.176400 9.341410 1.982404 28 6 0 1.295232 9.822019 0.688300 29 6 0 0.326989 10.619331 0.100354 30 6 0 -0.801669 10.940821 0.845951 31 6 0 -0.918402 10.458493 2.138040 32 1 0 4.028858 11.781202 6.042112 33 1 0 0.858538 12.484851 3.441909 34 1 0 0.938892 7.978458 5.313654 35 1 0 -2.220468 8.942624 4.126782 36 1 0 -2.754012 7.027254 8.941836 37 1 0 -1.006344 6.846390 10.484538 38 1 0 0.661137 5.843830 11.989658 39 1 0 3.168292 4.939521 8.615884 40 1 0 1.476590 5.924887 7.102415 41 1 0 1.956595 8.728614 2.413343 42 1 0 0.456155 10.978492 -0.913342 43 1 0 -1.590956 11.560839 0.437870 44 1 0 -0.943593 11.046161 4.885588 45 1 0 -0.221454 10.056456 6.167724 46 1 0 -0.474032 6.482432 3.610592 47 1 0 -2.250651 6.482346 3.596860 48 1 0 -1.354543 7.413749 2.384654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886457 0.000000 3 F 8.726428 5.419544 0.000000 4 O 4.656075 4.243217 4.784621 0.000000 5 N 5.459667 3.888393 5.519166 2.832973 0.000000 6 N 5.960213 5.195746 6.135441 3.099013 1.351925 7 N 7.649261 5.320090 5.424763 4.431629 2.190396 8 N 2.553791 5.241991 7.434828 2.780610 4.359825 9 N 9.350753 12.650681 13.168858 9.009348 10.095058 10 C 7.239821 5.847043 6.033117 4.034643 2.081781 11 C 6.608470 4.013625 5.061231 3.746175 1.345862 12 C 4.091859 3.024419 5.797164 2.419677 1.445406 13 C 4.033915 2.886142 4.877730 1.402122 2.487125 14 C 2.847303 2.997593 5.891638 2.439631 3.844851 15 C 3.720329 3.815108 5.636162 2.944695 5.042355 16 C 1.735110 4.209526 7.182095 2.950106 4.268583 17 C 1.718879 6.304906 9.546343 4.999071 5.921793 18 C 2.540451 6.319898 8.804311 4.095540 5.323808 19 C 8.194154 11.537831 12.271588 7.979172 9.101403 20 C 3.987062 7.603522 9.503056 4.766128 6.015181 21 C 4.706212 8.672738 10.838200 6.074677 6.981297 22 C 6.080263 9.898042 11.634401 6.957618 7.881617 23 C 6.762730 10.174902 11.228895 6.763070 7.935112 24 C 6.292427 9.285047 9.945400 5.617101 7.097822 25 C 4.975447 7.970289 9.011612 4.487417 6.089871 26 C 5.259654 2.375617 3.621331 2.354896 2.986452 27 C 6.427754 3.624191 2.346235 2.640895 3.600623 28 C 7.597036 4.077289 1.342261 4.025394 4.604493 29 C 7.835336 3.615371 2.349357 4.938376 5.082550 30 C 6.912105 2.342798 3.606434 4.791316 4.665590 31 C 5.588156 1.356027 4.063818 3.681311 3.656168 32 H 8.031883 6.922036 6.678463 4.766141 3.123132 33 H 6.782411 3.395260 4.817862 4.214404 2.134648 34 H 4.155622 4.786564 5.732819 0.972479 3.190407 35 H 2.843407 2.271444 6.225965 3.355772 4.121968 36 H 2.455858 7.214276 10.624906 6.061875 6.846789 37 H 4.433984 8.670404 11.354031 6.572153 7.223289 38 H 6.780582 10.751143 12.671987 7.974184 8.718334 39 H 7.115278 9.735006 9.797177 5.806961 7.433545 40 H 4.912914 7.366568 8.021740 3.650762 5.615480 41 H 6.573618 4.512091 2.588928 2.240863 3.710254 42 H 8.869797 4.502196 2.592355 5.981256 6.044410 43 H 7.347686 2.554070 4.505231 5.760724 5.401303 44 H 4.135210 2.330402 6.127735 3.358908 2.077020 45 H 3.528654 3.861639 6.737913 2.719200 2.041220 46 H 4.214331 4.655894 5.523052 2.601578 5.155370 47 H 3.473310 4.392216 6.613735 3.931043 5.953211 48 H 4.613623 3.484718 4.916313 3.335422 5.240013 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441833 6.403580 0.000000 9 N 9.104245 11.182486 7.626716 0.000000 10 C 1.319756 1.359458 5.723174 9.870742 0.000000 11 C 2.204438 1.319372 5.633992 11.260030 2.086134 12 C 2.432268 3.600474 3.344648 9.971180 3.469398 13 C 3.305819 4.368143 2.961308 9.982221 4.271659 14 C 4.623542 5.864970 2.476136 10.041700 5.719106 15 C 5.743416 6.869740 3.183161 10.375447 6.752330 16 C 4.730923 6.420685 1.301999 8.886601 5.989514 17 C 6.040659 8.046910 2.304974 7.760704 7.359139 18 C 5.239346 7.352346 1.379460 6.863583 6.542291 19 C 8.177575 10.314752 6.484433 1.159423 9.030204 20 C 5.602557 7.831788 2.463181 5.388895 6.823687 21 C 6.480242 8.737084 3.725875 4.831293 7.663692 22 C 7.191506 9.445692 4.870820 3.508367 8.264838 23 C 7.127033 9.330514 5.080997 2.595449 8.101368 24 C 6.334309 8.483578 4.247674 3.511197 7.305022 25 C 5.521914 7.695296 2.868406 4.834118 6.626138 26 C 4.020153 4.286112 4.427737 11.329633 4.613368 27 C 4.367255 4.326083 5.198886 11.512934 4.689786 28 C 5.435818 4.868388 6.550213 12.830279 5.513602 29 C 6.128969 5.347071 7.216619 13.909382 6.199182 30 C 5.887714 5.310871 6.686525 13.767406 6.141344 31 C 4.901531 4.801173 5.354329 12.542040 5.398399 32 H 2.098382 2.150395 6.350429 9.574222 1.080539 33 H 3.232475 2.146907 6.115629 12.202139 3.146019 34 H 3.212647 4.941258 1.960354 8.143879 4.318674 35 H 5.104900 6.114239 3.317378 10.935107 6.144812 36 H 6.909222 8.944570 3.347120 7.715700 8.217058 37 H 6.837966 9.056438 4.064160 5.635116 8.050054 38 H 8.006806 10.247064 5.828362 3.487893 9.050382 39 H 6.604706 8.631964 4.888509 3.493114 7.449840 40 H 5.141466 7.193856 2.523573 5.648737 6.214921 41 H 4.151617 4.379013 4.951114 10.715809 4.479044 42 H 7.066698 6.056214 8.291720 14.913460 7.010268 43 H 6.685272 5.999166 7.442715 14.673126 6.918274 44 H 3.256655 3.977604 4.043291 10.887782 4.123872 45 H 2.505009 4.191731 2.731817 9.124589 3.742355 46 H 5.631680 6.881461 3.003854 9.653087 6.619942 47 H 6.647512 7.869977 3.484821 10.568220 7.721669 48 H 6.080414 6.861111 4.186384 11.334240 6.941899 11 12 13 14 15 11 C 0.000000 12 C 2.525055 0.000000 13 C 3.336556 1.553678 0.000000 14 C 4.761982 2.550973 1.564247 0.000000 15 C 5.833423 3.921584 2.559073 1.535410 0.000000 16 C 5.437225 2.966221 2.521819 1.506224 2.487750 17 C 7.212061 4.770305 4.811753 3.916941 4.686578 18 C 6.651802 4.352419 4.260649 3.669833 4.361311 19 C 10.304878 8.898963 8.902420 8.914132 9.277655 20 C 7.349440 5.317532 5.267862 4.932939 5.495887 21 C 8.317269 6.335374 6.496877 6.138682 6.788373 22 C 9.185978 7.409411 7.560895 7.335618 7.902876 23 C 9.189203 7.607874 7.598899 7.531704 7.942871 24 C 8.320727 6.784702 6.581300 6.591835 6.877811 25 C 7.358082 5.597680 5.332293 5.231986 5.567083 26 C 3.216539 2.511566 1.526208 2.538010 3.006085 27 C 3.580770 3.564129 2.532094 3.629916 3.685442 28 C 4.219874 4.699052 3.806057 4.780674 4.691476 29 C 4.542477 5.060172 4.349712 5.134356 5.134188 30 C 4.255308 4.381160 3.848743 4.428249 4.667701 31 C 3.599600 3.107395 2.563091 3.124940 3.631312 32 H 3.129123 4.455200 5.201379 6.626734 7.606008 33 H 1.080600 2.859968 3.521685 4.816818 5.830403 34 H 4.312120 2.637329 1.925018 2.510589 3.102155 35 H 4.890809 2.755440 2.167086 1.092521 2.155603 36 H 8.137502 5.728523 5.870758 4.953813 5.686727 37 H 8.555597 6.479753 6.782125 6.302965 7.068863 38 H 10.014115 8.261208 8.517009 8.265719 8.884558 39 H 8.573448 7.250651 6.928269 7.068196 7.214854 40 H 6.823942 5.131875 4.628948 4.609112 4.786376 41 H 3.866044 3.800710 2.722462 3.871712 3.835240 42 H 5.366128 6.104424 5.432516 6.186605 6.103290 43 H 4.921771 5.064256 4.697778 5.102216 5.381293 44 H 2.748717 1.090818 2.189076 2.815749 4.233340 45 H 3.312176 1.090553 2.180871 2.756627 4.192765 46 H 5.998975 4.214083 2.776080 2.167611 1.091816 47 H 6.795922 4.718359 3.511361 2.173255 1.092583 48 H 5.799584 4.243676 2.823011 2.173460 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432098 0.000000 18 C 2.226413 1.365932 0.000000 19 C 7.736566 6.614952 5.704171 0.000000 20 C 3.596197 2.537586 1.474794 4.229477 0.000000 21 C 4.717070 3.035896 2.503725 3.720448 1.399711 22 C 5.972927 4.412310 3.775669 2.453955 2.420679 23 C 6.317334 5.203721 4.268157 1.436027 2.793452 24 C 5.537434 4.938083 3.764290 2.455205 2.420244 25 C 4.154587 3.755601 2.486379 3.722088 1.399242 26 C 3.866632 6.242948 5.753666 10.278255 6.758711 27 C 4.884775 7.246046 6.565724 10.526784 7.380033 28 C 6.140772 8.539157 7.919683 11.864906 8.761946 29 C 6.585643 8.989624 8.556581 12.904523 9.549829 30 C 5.872353 8.207765 7.956094 12.711613 9.085120 31 C 4.525002 6.841379 6.597609 11.465340 7.750599 32 H 6.780035 7.966958 7.062521 8.828594 7.132697 33 H 5.700979 7.616217 7.188870 11.216805 8.037671 34 H 2.481505 4.224728 3.204960 7.087529 3.796220 35 H 2.119677 4.264077 4.328113 9.794079 5.699108 36 H 3.490833 1.079675 2.207527 6.609702 2.938136 37 H 4.822462 2.754764 2.728501 4.585903 2.160059 38 H 6.860766 5.079405 4.649799 2.673068 3.404077 39 H 6.179314 5.874749 4.633342 2.675286 3.403518 40 H 3.775055 4.020433 2.684448 4.596255 2.149505 41 H 4.907959 7.152631 6.297684 9.772752 6.925315 42 H 7.651331 10.057705 9.634829 13.924462 10.622260 43 H 6.514097 8.762521 8.651960 13.599384 9.855853 44 H 3.363688 5.099636 4.956083 9.799389 6.064783 45 H 2.570093 3.919411 3.501482 8.039159 4.420410 46 H 2.772225 4.812499 4.207007 8.592425 5.106219 47 H 2.698683 4.503776 4.416038 9.461427 5.608327 48 H 3.440156 5.717982 5.414208 10.252418 6.540152 21 22 23 24 25 21 C 0.000000 22 C 1.385569 0.000000 23 C 2.407957 1.399222 0.000000 24 C 2.787038 2.424271 1.398641 0.000000 25 C 2.412900 2.787968 2.408515 1.386190 0.000000 26 C 8.012400 9.052194 9.014273 7.922813 6.718008 27 C 8.692222 9.598435 9.362249 8.158889 7.080136 28 C 10.075454 10.982326 10.724364 9.501386 8.446307 29 C 10.825224 11.831749 11.701197 10.534081 9.397696 30 C 10.295079 11.401584 11.433157 10.360004 9.134837 31 C 8.937236 10.067659 10.158301 9.135023 7.878057 32 H 7.880353 8.311950 8.044657 7.304707 6.818887 33 H 9.037317 9.992006 10.049841 9.160170 8.115164 34 H 5.110838 5.994757 5.835155 4.726459 3.549257 35 H 6.792876 8.061742 8.388420 7.536616 6.163711 36 H 2.942307 4.260797 5.270732 5.277445 4.277943 37 H 1.084642 2.134100 3.386308 3.871410 3.400329 38 H 2.147895 1.083960 2.155580 3.405548 3.871893 39 H 3.871036 3.405685 2.155061 1.084010 2.148104 40 H 3.393808 3.871538 3.392010 2.143656 1.083586 41 H 8.256388 9.047726 8.679492 7.423544 6.446488 42 H 11.903578 12.899152 12.741024 11.554502 10.439727 43 H 11.018265 12.176925 12.292319 11.265918 10.008126 44 H 7.000338 8.154325 8.478674 7.726599 6.501305 45 H 5.337053 6.428596 6.730323 6.030352 4.854587 46 H 6.465622 7.451456 7.321088 6.159234 4.928414 47 H 6.815358 7.970524 8.111192 7.135786 5.820711 48 H 7.845780 8.947536 8.940249 7.825761 6.543690 26 27 28 29 30 26 C 0.000000 27 C 1.393520 0.000000 28 C 2.406045 1.385573 0.000000 29 C 2.823989 2.428311 1.385237 0.000000 30 C 2.442497 2.786108 2.381925 1.390375 0.000000 31 C 1.394707 2.379137 2.721584 2.393540 1.384110 32 H 5.589058 5.529044 6.322532 7.096356 7.144251 33 H 3.023596 3.480289 3.855352 3.863768 3.446638 34 H 3.197680 3.607114 4.991953 5.875979 5.636091 35 H 2.754819 4.036842 4.995662 5.051040 4.095074 36 H 7.296116 8.320886 9.608743 10.028330 9.201685 37 H 8.305466 9.125556 10.493707 11.128528 10.474188 38 H 10.022587 10.613373 11.997865 12.816888 12.341042 39 H 8.154042 8.206540 9.497037 10.622970 10.589997 40 H 5.914707 6.162569 7.507423 8.508128 8.336270 41 H 2.145050 1.081633 2.146790 3.402990 3.867634 42 H 3.906947 3.403548 2.146331 1.083171 2.163019 43 H 3.409398 3.869071 3.378801 2.163070 1.083479 44 H 2.742076 3.978570 4.912035 4.969409 4.043501 45 H 3.460847 4.470144 5.690289 6.118055 5.425866 46 H 3.332915 3.680852 4.777335 5.484281 5.256217 47 H 4.013225 4.746092 5.673308 5.998703 5.435536 48 H 2.670712 3.206767 3.962157 4.280343 3.887610 31 32 33 34 35 31 C 0.000000 32 H 6.439465 0.000000 33 H 2.993946 4.160181 0.000000 34 H 4.436737 4.953726 4.880314 0.000000 35 H 2.819278 7.126014 4.743068 3.509962 0.000000 36 H 7.838017 8.775861 8.548981 5.263652 5.209421 37 H 9.095001 8.333112 9.212418 5.639464 6.803628 38 H 10.992926 9.053575 10.826178 7.014472 8.929222 39 H 9.440475 7.360263 9.435941 5.010996 8.075617 40 H 7.136847 6.475704 7.537534 2.775957 5.623999 41 H 3.366582 5.174991 4.046355 3.163899 4.519902 42 H 3.386848 7.860464 4.625932 6.928833 6.059036 43 H 2.134965 7.939673 3.984730 6.557961 4.567209 44 H 2.809805 5.157819 2.720609 3.624609 2.575085 45 H 4.109224 4.588646 3.807040 2.528619 3.066289 46 H 4.263206 7.366496 6.150872 2.671117 3.060887 47 H 4.439909 8.572594 6.761740 3.919045 2.516883 48 H 3.085693 7.837898 5.633080 3.762683 2.474326 36 37 38 39 40 36 H 0.000000 37 H 2.338159 0.000000 38 H 4.727892 2.459880 0.000000 39 H 6.287969 4.955361 4.299529 0.000000 40 H 4.743066 4.295682 4.955469 2.474548 0.000000 41 H 8.228345 8.801474 10.084939 7.368646 5.484404 42 H 11.092429 12.211668 13.888635 11.603060 9.530613 43 H 9.706881 11.113205 13.084339 11.548688 9.251484 44 H 5.990190 6.999304 8.950264 8.253105 6.082685 45 H 4.825517 5.436493 7.240173 6.608092 4.563646 46 H 5.823856 6.904126 8.479692 6.379659 4.038392 47 H 5.396208 7.008633 8.906474 7.545585 5.147038 48 H 6.715990 8.127193 9.939000 8.087402 5.699938 41 42 43 44 45 41 H 0.000000 42 H 4.287203 0.000000 43 H 4.950667 2.521025 0.000000 44 H 4.460280 5.965858 4.523955 0.000000 45 H 4.538990 7.172922 6.080291 1.773379 0.000000 46 H 3.519472 6.445602 6.091297 4.761693 4.401859 47 H 4.913995 6.919831 6.017101 4.919109 4.847809 48 H 3.562770 5.182933 4.587397 4.429217 4.751780 46 47 48 46 H 0.000000 47 H 1.776672 0.000000 48 H 1.773577 1.771995 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327624 0.0729516 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5873129910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5448618407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000240 -0.000029 0.000078 Rot= 1.000000 0.000002 -0.000004 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3657 3519. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3113 1487. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000001641 -0.000000649 0.000001863 2 9 0.000000650 0.000000337 0.000000610 3 9 0.000000728 0.000000361 -0.000000412 4 8 0.000000783 0.000000812 0.000001876 5 7 -0.000001589 -0.000003315 0.000000798 6 7 0.000001816 0.000001330 -0.000002443 7 7 0.000007663 0.000003159 0.000001989 8 7 -0.000003071 -0.000001933 -0.000000940 9 7 -0.000005838 0.000000267 -0.000004720 10 6 -0.000001651 -0.000001467 0.000001320 11 6 -0.000003158 -0.000003812 0.000002200 12 6 0.000003823 0.000000163 -0.000000068 13 6 0.000001131 0.000000397 0.000005947 14 6 -0.000001142 0.000000703 -0.000000827 15 6 0.000001015 -0.000000857 -0.000000688 16 6 0.000005445 0.000002392 0.000000864 17 6 0.000002894 -0.000001958 -0.000001369 18 6 -0.000000869 0.000001045 0.000002750 19 6 0.000015580 -0.000010211 0.000010113 20 6 -0.000003134 0.000001562 0.000001601 21 6 -0.000001122 -0.000001248 -0.000007035 22 6 -0.000002524 0.000000671 0.000000070 23 6 -0.000006527 0.000001902 -0.000002266 24 6 0.000000162 -0.000000941 -0.000007041 25 6 -0.000001891 0.000001299 -0.000000353 26 6 -0.000002956 0.000002132 -0.000001782 27 6 0.000003811 0.000000266 -0.000004561 28 6 -0.000001306 0.000002091 0.000001755 29 6 -0.000001410 0.000000436 0.000001539 30 6 0.000002083 0.000001059 -0.000001458 31 6 -0.000001722 0.000003236 -0.000000279 32 1 0.000000843 -0.000001003 0.000000440 33 1 -0.000000798 0.000001449 0.000000023 34 1 -0.000001505 -0.000000454 0.000000500 35 1 0.000000144 0.000000312 -0.000000198 36 1 0.000000415 -0.000000116 -0.000000241 37 1 0.000001343 -0.000001117 -0.000000667 38 1 0.000001033 -0.000001636 0.000000483 39 1 0.000000491 -0.000002084 0.000000069 40 1 -0.000000911 -0.000001036 -0.000000499 41 1 -0.000001096 0.000000744 -0.000000424 42 1 0.000000156 0.000001118 0.000000323 43 1 0.000000150 0.000001279 0.000001799 44 1 -0.000003213 0.000000519 0.000001155 45 1 0.000000564 0.000000042 -0.000001098 46 1 -0.000001398 0.000000888 -0.000001001 47 1 -0.000001883 0.000000458 0.000000072 48 1 -0.000000369 0.000001407 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015580 RMS 0.000002768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014038 RMS 0.000001606 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 DE= -4.94D-10 DEPred=-2.44D-09 R= 2.03D-01 Trust test= 2.03D-01 RLast= 7.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00095 0.00197 0.00253 0.00300 0.00388 Eigenvalues --- 0.00529 0.00675 0.00797 0.01020 0.01265 Eigenvalues --- 0.01395 0.01468 0.01725 0.01835 0.01910 Eigenvalues --- 0.01962 0.01991 0.02049 0.02086 0.02111 Eigenvalues --- 0.02147 0.02155 0.02179 0.02229 0.02261 Eigenvalues --- 0.02289 0.02365 0.02389 0.02503 0.02651 Eigenvalues --- 0.02679 0.02921 0.03298 0.03371 0.03924 Eigenvalues --- 0.04074 0.04422 0.04682 0.05063 0.05234 Eigenvalues --- 0.05397 0.05502 0.05781 0.06178 0.06390 Eigenvalues --- 0.07136 0.07762 0.08030 0.08503 0.09954 Eigenvalues --- 0.11882 0.12333 0.12708 0.12880 0.13785 Eigenvalues --- 0.14351 0.14615 0.15239 0.15338 0.15452 Eigenvalues --- 0.15669 0.15754 0.15993 0.16103 0.16292 Eigenvalues --- 0.17138 0.17702 0.18555 0.18895 0.19216 Eigenvalues --- 0.19513 0.20453 0.20840 0.21110 0.21820 Eigenvalues --- 0.22138 0.22642 0.22781 0.23391 0.23585 Eigenvalues --- 0.23908 0.24554 0.24800 0.25911 0.26319 Eigenvalues --- 0.26859 0.27387 0.28718 0.29145 0.29941 Eigenvalues --- 0.31567 0.32298 0.32875 0.33473 0.33737 Eigenvalues --- 0.34276 0.34444 0.34578 0.34651 0.34901 Eigenvalues --- 0.35320 0.35449 0.35509 0.35635 0.35687 Eigenvalues --- 0.35746 0.35852 0.36078 0.36371 0.36600 Eigenvalues --- 0.36811 0.37462 0.38264 0.38773 0.39783 Eigenvalues --- 0.40705 0.42408 0.43029 0.44070 0.44223 Eigenvalues --- 0.44972 0.45633 0.46932 0.47393 0.47617 Eigenvalues --- 0.48190 0.48414 0.49508 0.49817 0.50918 Eigenvalues --- 0.51158 0.52642 0.53039 0.54598 0.58201 Eigenvalues --- 0.59642 0.64723 1.25117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 146 145 144 143 142 RFO step: Lambda=-1.26391015D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03871 0.01442 0.57648 0.31349 0.05690 Iteration 1 RMS(Cart)= 0.00021419 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 3.27888 0.00000 0.00001 0.00000 0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 -0.00001 2.56251 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00001 0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00001 0.00001 1.83773 R7 2.55477 0.00000 0.00000 0.00000 -0.00001 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 -0.00001 0.00000 -0.00001 2.73141 R10 2.49398 0.00000 0.00000 0.00000 -0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49325 0.00001 0.00001 0.00001 0.00002 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 -0.00001 -0.00001 0.00000 -0.00001 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00001 2.04205 R18 2.93603 0.00000 -0.00001 0.00000 -0.00001 2.93602 R19 2.06135 0.00000 0.00001 0.00000 0.00001 2.06136 R20 2.06085 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00001 0.00000 0.00001 2.95601 R22 2.88411 0.00001 0.00002 0.00000 0.00002 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58124 0.00000 -0.00001 0.00000 -0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78696 0.00000 -0.00001 0.00001 0.00000 2.78695 R32 2.71370 0.00001 0.00003 0.00001 0.00004 2.71374 R33 2.64507 0.00000 -0.00001 0.00000 -0.00001 2.64506 R34 2.64418 0.00000 0.00000 0.00001 0.00001 2.64419 R35 2.61835 0.00000 0.00001 0.00000 0.00001 2.61836 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64305 0.00001 0.00001 0.00000 0.00001 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63337 0.00000 0.00001 0.00000 0.00001 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 -0.00001 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 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0.00001 0.00000 0.00001 -0.00867 D124 -3.13969 0.00000 0.00000 0.00001 0.00000 -3.13969 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 0.000214 0.000004 NO Predicted change in Energy=-2.014522D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989273 7.925959 6.668462 2 9 0 -2.028068 10.802599 2.837248 3 9 0 2.391043 9.503386 -0.018441 4 8 0 1.075317 8.397808 4.446908 5 7 0 1.120142 11.156049 5.091866 6 7 0 2.129753 10.893252 5.951702 7 7 0 2.734173 12.507215 4.485952 8 7 0 -0.506306 7.357945 6.483810 9 7 0 3.780766 4.283881 11.991852 10 6 0 3.069048 11.728015 5.548415 11 6 0 1.502081 12.113188 4.226217 12 6 0 -0.106733 10.393197 5.136834 13 6 0 -0.065836 9.168233 4.182008 14 6 0 -1.361366 8.310767 4.364319 15 6 0 -1.360459 7.093208 3.428884 16 6 0 -1.492523 7.854244 5.793690 17 6 0 -2.206011 7.240222 8.036239 18 6 0 -0.887190 7.011808 7.763662 19 6 0 2.993718 4.748816 11.278660 20 6 0 0.112513 6.436672 8.682805 21 6 0 -0.104890 6.412647 10.065315 22 6 0 0.834187 5.857669 10.919685 23 6 0 2.016736 5.323056 10.396623 24 6 0 2.249636 5.351271 9.017791 25 6 0 1.301595 5.905050 8.171580 26 6 0 0.050721 9.656790 2.740804 27 6 0 1.176466 9.341442 1.982407 28 6 0 1.295300 9.822033 0.688300 29 6 0 0.327037 10.619297 0.100321 30 6 0 -0.801639 10.940770 0.845896 31 6 0 -0.918378 10.458463 2.137992 32 1 0 4.028748 11.781421 6.042062 33 1 0 0.858229 12.485124 3.442110 34 1 0 0.938903 7.978459 5.313662 35 1 0 -2.220432 8.942556 4.126726 36 1 0 -2.753911 7.027415 8.941895 37 1 0 -1.006024 6.846962 10.484568 38 1 0 0.661405 5.844298 11.989703 39 1 0 3.167992 4.938816 8.615821 40 1 0 1.476342 5.924311 7.102350 41 1 0 1.956665 8.728671 2.413370 42 1 0 0.456201 10.978437 -0.913383 43 1 0 -1.590940 11.560758 0.437798 44 1 0 -0.943687 11.046101 4.885601 45 1 0 -0.221473 10.056419 6.167716 46 1 0 -0.473958 6.482358 3.610651 47 1 0 -2.250579 6.482293 3.596846 48 1 0 -1.354406 7.413657 2.384658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886427 0.000000 3 F 8.726439 5.419544 0.000000 4 O 4.656054 4.243233 4.784639 0.000000 5 N 5.459526 3.888375 5.519214 2.832998 0.000000 6 N 5.960117 5.195721 6.135357 3.098948 1.351922 7 N 7.649123 5.320045 5.424968 4.431766 2.190406 8 N 2.553794 5.242024 7.434837 2.780614 4.359866 9 N 9.350756 12.650811 13.168967 9.009441 10.095317 10 C 7.239709 5.847001 6.033121 4.034670 2.081783 11 C 6.608306 4.013581 5.061466 3.746316 1.345861 12 C 4.091721 3.024440 5.797199 2.419674 1.445402 13 C 4.033879 2.886155 4.877741 1.402126 2.487126 14 C 2.847320 2.997610 5.891646 2.439636 3.844845 15 C 3.720400 3.815143 5.636202 2.944717 5.042377 16 C 1.735116 4.209532 7.182104 2.950099 4.268547 17 C 1.718880 6.304895 9.546343 4.999041 5.921682 18 C 2.540450 6.319910 8.804311 4.095521 5.323778 19 C 8.194165 11.537940 12.271660 7.979238 9.101612 20 C 3.987057 7.603548 9.503058 4.766117 6.015203 21 C 4.706207 8.672673 10.838103 6.074558 6.981100 22 C 6.080261 9.898011 11.634330 6.957535 7.881502 23 C 6.762722 10.174969 11.228928 6.763097 7.935246 24 C 6.292419 9.285196 9.945529 5.617241 7.098176 25 C 4.975438 7.970429 9.011734 4.487563 6.090201 26 C 5.259642 2.375615 3.621335 2.354915 2.986459 27 C 6.427758 3.624193 2.346234 2.640916 3.600654 28 C 7.597039 4.077287 1.342263 4.025412 4.604528 29 C 7.835333 3.615368 2.349358 4.938396 5.082582 30 C 6.912098 2.342798 3.606434 4.791337 4.665603 31 C 5.588142 1.356024 4.063821 3.681333 3.656168 32 H 8.031786 6.921990 6.678414 4.766142 3.123132 33 H 6.782227 3.395212 4.818267 4.214606 2.134651 34 H 4.155575 4.786576 5.732838 0.972484 3.190473 35 H 2.843415 2.271457 6.225964 3.355775 4.121951 36 H 2.455866 7.214262 10.624905 6.061838 6.846650 37 H 4.433980 8.670245 11.353847 6.571944 7.222883 38 H 6.780588 10.751068 12.671862 7.974052 8.718101 39 H 7.115275 9.735240 9.797419 5.807215 7.434106 40 H 4.912898 7.366796 8.021977 3.651080 5.616049 41 H 6.573618 4.512090 2.588933 2.240875 3.710293 42 H 8.869796 4.502194 2.592356 5.981277 6.044451 43 H 7.347671 2.554065 4.505233 5.760742 5.401306 44 H 4.135008 2.330435 6.127807 3.358912 2.077023 45 H 3.528501 3.861683 6.737924 2.719161 2.041218 46 H 4.214380 4.655953 5.523146 2.601639 5.155438 47 H 3.473422 4.392214 6.613770 3.931079 5.953221 48 H 4.613699 3.484765 4.916324 3.335413 5.240025 6 7 8 9 10 6 N 0.000000 7 N 2.262437 0.000000 8 N 4.441884 6.403680 0.000000 9 N 9.104562 11.182893 7.626754 0.000000 10 C 1.319752 1.359456 5.723254 9.871147 0.000000 11 C 2.204431 1.319382 5.634064 11.260353 2.086134 12 C 2.432269 3.600481 3.344661 9.971342 3.469398 13 C 3.305770 4.368207 2.961325 9.982329 4.271657 14 C 4.623519 5.865016 2.476134 10.041743 5.719112 15 C 5.743389 6.869852 3.183117 10.375400 6.752361 16 C 4.730901 6.420691 1.301999 8.886635 5.989507 17 C 6.040593 8.046810 2.304971 7.760691 7.359062 18 C 5.239347 7.352357 1.379459 6.863599 6.542305 19 C 8.177836 10.315085 6.484467 1.159419 9.030537 20 C 5.602614 7.831868 2.463181 5.388913 6.823768 21 C 6.480067 8.736894 3.725843 4.831306 7.663512 22 C 7.191414 9.445598 4.870805 3.508372 8.264751 23 C 7.127214 9.330749 5.081006 2.595466 8.101603 24 C 6.334732 8.484095 4.247708 3.511227 7.305537 25 C 5.522306 7.695759 2.868445 4.834145 6.626598 26 C 4.020084 4.286185 4.427760 11.329752 4.613346 27 C 4.367169 4.326235 5.198904 11.513048 4.689778 28 C 5.435735 4.868544 6.550225 12.830392 5.513590 29 C 6.128906 5.347177 7.216634 13.909502 6.199162 30 C 5.887663 5.310906 6.686548 13.767532 6.141308 31 C 4.901482 4.801191 5.354357 12.542168 5.398363 32 H 2.098379 2.150390 6.350511 9.574686 1.080538 33 H 3.232473 2.146919 6.115706 12.202447 3.146023 34 H 3.212668 4.941429 1.960335 8.143974 4.318773 35 H 5.104886 6.114241 3.317388 10.935165 6.144801 36 H 6.909133 8.944422 3.347113 7.715647 8.216946 37 H 6.837575 9.055988 4.064098 5.635126 8.049627 38 H 8.006587 10.246809 5.828339 3.487882 9.050141 39 H 6.605359 8.632767 4.888570 3.493139 7.450637 40 H 5.142112 7.194602 2.523647 5.648770 6.215659 41 H 4.151525 4.379213 4.951120 10.715914 4.479059 42 H 7.066642 6.056331 8.291734 14.913582 7.010256 43 H 6.685227 5.999162 7.442737 14.673253 6.918228 44 H 3.256681 3.977591 4.043274 10.887923 4.123879 45 H 2.505038 4.191727 2.731813 9.124728 3.742365 46 H 5.631679 6.881653 3.003787 9.653005 6.620026 47 H 6.647496 7.870066 3.484797 10.568172 7.721700 48 H 6.080357 6.861213 4.186337 11.334181 6.941901 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336627 1.553674 0.000000 14 C 4.762018 2.550961 1.564252 0.000000 15 C 5.833530 3.921588 2.559096 1.535412 0.000000 16 C 5.437208 2.966169 2.521809 1.506226 2.487755 17 C 7.211935 4.770195 4.811721 3.916949 4.686607 18 C 6.651784 4.352371 4.260638 3.669833 4.361297 19 C 10.305140 8.899093 8.902504 8.914166 9.277608 20 C 7.349484 5.317524 5.267865 4.932938 5.495850 21 C 8.317067 6.335196 6.496774 6.138644 6.788360 22 C 9.185865 7.409299 7.560831 7.335596 7.902856 23 C 9.189379 7.607945 7.598942 7.531712 7.942812 24 C 8.321151 6.784934 6.581444 6.591871 6.877719 25 C 7.358469 5.597904 5.332439 5.232024 5.566993 26 C 3.216643 2.511584 1.526219 2.538025 3.006133 27 C 3.580962 3.564155 2.532106 3.629929 3.685490 28 C 4.220072 4.699083 3.806067 4.780681 4.691518 29 C 4.542626 5.060212 4.349725 5.134364 5.134226 30 C 4.255380 4.381197 3.848758 4.428263 4.667744 31 C 3.599642 3.107424 2.563108 3.124958 3.631360 32 H 3.129122 4.455200 5.201362 6.626733 7.606023 33 H 1.080604 2.859965 3.521806 4.816880 5.830567 34 H 4.312272 2.637344 1.925020 2.510561 3.102116 35 H 4.890799 2.755431 2.167088 1.092521 2.155603 36 H 8.137333 5.728397 5.870721 4.953825 5.686768 37 H 8.555156 6.479411 6.781925 6.302892 7.068871 38 H 10.013862 8.261013 8.516896 8.265686 8.884556 39 H 8.574118 7.251031 6.928514 7.068268 7.214748 40 H 6.824589 5.132283 4.629227 4.609184 4.786242 41 H 3.866266 3.800726 2.722463 3.871715 3.835273 42 H 5.366285 6.104469 5.432530 6.186611 6.103322 43 H 4.921797 5.064288 4.697790 5.102226 5.381331 44 H 2.748681 1.090822 2.189076 2.815713 4.233330 45 H 3.312154 1.090551 2.180856 2.756610 4.192745 46 H 5.999158 4.214114 2.776137 2.167622 1.091816 47 H 6.795995 4.718348 3.511380 2.173253 1.092585 48 H 5.799694 4.243681 2.823016 2.173456 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226414 1.365928 0.000000 19 C 7.736597 6.614951 5.704191 0.000000 20 C 3.596197 2.537576 1.474792 4.229499 0.000000 21 C 4.717045 3.035908 2.503716 3.720472 1.399706 22 C 5.972915 4.412315 3.775667 2.453974 2.420680 23 C 6.317341 5.203703 4.268155 1.436048 2.793453 24 C 5.537460 4.938053 3.764293 2.455226 2.420249 25 C 4.154613 3.755569 2.486381 3.722110 1.399246 26 C 3.866638 6.242938 5.753670 10.278347 6.758724 27 C 4.884786 7.246043 6.565728 10.526867 7.380041 28 C 6.140778 8.539153 7.919683 11.864985 8.761950 29 C 6.585648 8.989620 8.556584 12.904611 9.549838 30 C 5.872361 8.207761 7.956102 12.711711 9.085137 31 C 4.525011 6.841373 6.597618 11.465442 7.750620 32 H 6.780033 7.966897 7.062547 8.828974 7.132795 33 H 5.700966 7.616074 7.188845 11.217054 8.037708 34 H 2.481469 4.224678 3.204923 7.087599 3.796202 35 H 2.119680 4.264087 4.328121 9.794129 5.699118 36 H 3.490837 1.079674 2.207515 6.609669 2.938110 37 H 4.822410 2.754803 2.728484 4.585928 2.160049 38 H 6.860749 5.079425 4.649801 2.673079 3.404081 39 H 6.179364 5.874717 4.633355 2.675291 3.403530 40 H 3.775102 4.020385 2.684450 4.596279 2.149507 41 H 4.907961 7.152622 6.297679 9.772824 6.925313 42 H 7.651336 10.057701 9.634831 13.924550 10.622268 43 H 6.514101 8.762514 8.651965 13.599483 9.855869 44 H 3.363598 5.099479 4.956001 9.799497 6.064746 45 H 2.570027 3.919277 3.501411 8.039269 4.420382 46 H 2.772220 4.812503 4.206968 8.592339 5.106151 47 H 2.698707 4.503848 4.416058 9.461387 5.608320 48 H 3.440158 5.718013 5.414190 10.252357 6.540107 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407959 1.399223 0.000000 24 C 2.787045 2.424280 1.398648 0.000000 25 C 2.412900 2.787973 2.408518 1.386192 0.000000 26 C 8.012312 9.052140 9.014324 7.922960 6.718152 27 C 8.692129 9.598373 9.362291 8.159031 7.080275 28 C 10.075359 10.982260 10.724402 9.501521 8.446435 29 C 10.825136 11.831692 11.701243 10.534219 9.397825 30 C 10.295001 11.401538 11.433212 10.360148 9.134972 31 C 8.937160 10.067617 10.158360 9.135172 7.878199 32 H 7.880182 8.311875 8.044929 7.305275 6.819380 33 H 9.037114 9.991890 10.050006 9.160573 8.115531 34 H 5.110722 5.994682 5.835185 4.726597 3.549404 35 H 6.792849 8.061732 8.388443 7.536668 6.163762 36 H 2.942333 4.260799 5.270687 5.277376 4.277875 37 H 1.084640 2.134105 3.386310 3.871414 3.400325 38 H 2.147906 1.083961 2.155579 3.405556 3.871899 39 H 3.871043 3.405690 2.155061 1.084010 2.148115 40 H 3.393807 3.871543 3.392015 2.143659 1.083587 41 H 8.256285 9.047652 8.679525 7.423681 6.446622 42 H 11.903490 12.899095 12.741069 11.554637 10.439852 43 H 11.018189 12.176881 12.292374 11.266058 10.008255 44 H 7.000136 8.154191 8.478721 7.726797 6.501488 45 H 5.336847 6.428462 6.730375 6.030566 4.854798 46 H 6.465582 7.451406 7.320994 6.159098 4.928280 47 H 6.815417 7.970565 8.111151 7.135670 5.820595 48 H 7.845750 8.947498 8.940178 7.825664 6.543600 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406045 1.385570 0.000000 29 C 2.823990 2.428311 1.385238 0.000000 30 C 2.442498 2.786110 2.381924 1.390372 0.000000 31 C 1.394709 2.379142 2.721585 2.393539 1.384110 32 H 5.589013 5.528997 6.322476 7.096300 7.144192 33 H 3.023802 3.480625 3.855717 3.864069 3.446813 34 H 3.197696 3.607134 4.991969 5.875996 5.636107 35 H 2.754822 4.036846 4.995660 5.051039 4.095080 36 H 7.296102 8.320881 9.608737 10.028324 9.201680 37 H 8.305283 9.125373 10.493522 11.128349 10.474017 38 H 10.022483 10.613259 11.997746 12.816779 12.340947 39 H 8.154292 8.206794 9.497282 10.623212 10.590239 40 H 5.914971 6.162834 7.507666 8.508361 8.336503 41 H 2.145050 1.081632 2.146791 3.402992 3.867635 42 H 3.906949 3.403548 2.146334 1.083172 2.163017 43 H 3.409396 3.869073 3.378802 2.163070 1.083479 44 H 2.742114 3.978624 4.912102 4.969487 4.043574 45 H 3.460856 4.470149 5.690302 6.118086 5.425905 46 H 3.333007 3.680956 4.777430 5.484366 5.256299 47 H 4.013255 4.746133 5.673338 5.998716 5.435547 48 H 2.670743 3.206785 3.962177 4.280371 3.887656 31 32 33 34 35 31 C 0.000000 32 H 6.439413 0.000000 33 H 2.994063 4.160185 0.000000 34 H 4.436754 4.953810 4.880496 0.000000 35 H 2.819287 7.126003 4.743062 3.509942 0.000000 36 H 7.838008 8.775766 8.548788 5.263595 5.209436 37 H 9.094831 8.332687 9.211978 5.639264 6.803562 38 H 10.992836 9.053335 10.825925 7.014355 8.929199 39 H 9.440719 7.361140 9.436581 5.011240 8.075706 40 H 7.137091 6.476475 7.538149 2.776288 5.624081 41 H 3.366584 5.174960 4.046703 3.163914 4.519897 42 H 3.386847 7.860413 4.626236 6.928850 6.059032 43 H 2.134961 7.939607 3.984818 6.557974 4.567213 44 H 2.809860 5.157830 2.720544 3.624611 2.575047 45 H 4.109257 4.588660 3.807006 2.528596 3.066296 46 H 4.263290 7.366559 6.151124 2.671093 3.060895 47 H 4.439926 8.572618 6.761850 3.919026 2.516858 48 H 3.085743 7.837877 5.633271 3.762623 2.474335 36 37 38 39 40 36 H 0.000000 37 H 2.338271 0.000000 38 H 4.727925 2.459895 0.000000 39 H 6.287886 4.955365 4.299531 0.000000 40 H 4.742974 4.295675 4.955476 2.474565 0.000000 41 H 8.228331 8.801283 10.084813 7.368901 5.484677 42 H 11.092426 12.211490 13.888525 11.603300 9.530838 43 H 9.706873 11.113037 13.084246 11.548923 9.251704 44 H 5.990014 6.998934 8.950047 8.253446 6.083030 45 H 4.825368 5.436115 7.239956 6.608445 4.564037 46 H 5.823868 6.904112 8.479663 6.379502 4.038199 47 H 5.396300 7.008752 8.906556 7.545418 5.146828 48 H 6.716037 8.127180 9.938977 8.087293 5.699816 41 42 43 44 45 41 H 0.000000 42 H 4.287205 0.000000 43 H 4.950667 2.521027 0.000000 44 H 4.460319 5.965944 4.524021 0.000000 45 H 4.538977 7.172958 6.080333 1.773382 0.000000 46 H 3.519564 6.445682 6.091371 4.761711 4.401845 47 H 4.914034 6.919837 6.017102 4.919064 4.847785 48 H 3.562763 5.182956 4.587446 4.429227 4.751763 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773574 1.771994 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327624 0.0729497 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5784338437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5359831608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000090 0.000070 -0.000096 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 6.55D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3674 3575. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3645 3585. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000000484 0.000000437 2 9 -0.000000807 0.000001405 0.000001778 3 9 -0.000000492 0.000000720 0.000000334 4 8 -0.000003044 0.000000965 0.000002059 5 7 0.000001518 0.000001461 -0.000002339 6 7 -0.000000045 -0.000003018 0.000003446 7 7 -0.000003360 -0.000001080 -0.000001898 8 7 -0.000001797 0.000000265 -0.000002329 9 7 0.000001120 -0.000003026 -0.000000170 10 6 0.000000400 0.000000578 0.000001107 11 6 0.000002161 0.000001703 0.000000078 12 6 0.000001796 -0.000000521 -0.000000842 13 6 0.000001285 -0.000001667 0.000000801 14 6 -0.000000426 0.000000402 0.000001269 15 6 0.000000792 0.000000926 -0.000000159 16 6 0.000002233 -0.000000582 0.000001470 17 6 0.000000154 -0.000000084 -0.000000281 18 6 0.000001519 -0.000000566 0.000001050 19 6 -0.000002227 -0.000000079 -0.000002545 20 6 0.000000368 -0.000000607 -0.000001059 21 6 0.000001551 -0.000002405 -0.000002096 22 6 -0.000001309 -0.000000826 -0.000001657 23 6 0.000002219 -0.000002936 0.000000856 24 6 -0.000002512 -0.000000738 -0.000001460 25 6 -0.000001939 0.000000303 0.000000284 26 6 -0.000000998 0.000000716 0.000000831 27 6 -0.000000532 0.000000930 -0.000000253 28 6 -0.000000269 0.000001986 -0.000001560 29 6 0.000000340 0.000000616 0.000000653 30 6 0.000000352 0.000001210 -0.000000346 31 6 0.000001639 0.000000278 0.000001602 32 1 0.000001408 -0.000001434 0.000000672 33 1 0.000001368 0.000000034 0.000002264 34 1 0.000000312 0.000000712 -0.000002301 35 1 0.000000026 0.000000340 -0.000000268 36 1 -0.000000515 -0.000000149 0.000000069 37 1 -0.000000188 -0.000000253 0.000000228 38 1 0.000000319 -0.000001351 -0.000000708 39 1 -0.000000169 -0.000000971 -0.000001002 40 1 -0.000000732 -0.000000028 -0.000000498 41 1 0.000000080 0.000000435 -0.000000230 42 1 0.000000410 0.000001064 0.000001103 43 1 0.000000116 0.000001208 0.000001044 44 1 -0.000000571 0.000000154 0.000001472 45 1 0.000000132 0.000000527 0.000000001 46 1 -0.000001235 0.000001419 -0.000000264 47 1 -0.000000689 0.000000840 0.000000130 48 1 -0.000000394 0.000001611 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003446 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 0.000003666 RMS 0.000000727 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 DE= -1.58D-09 DEPred=-2.01D-09 R= 7.84D-01 Trust test= 7.84D-01 RLast= 6.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00182 0.00266 0.00360 0.00420 0.00451 Eigenvalues --- 0.00675 0.00763 0.00936 0.01031 0.01358 Eigenvalues --- 0.01468 0.01604 0.01800 0.01886 0.01954 Eigenvalues --- 0.01968 0.02047 0.02095 0.02113 0.02141 Eigenvalues --- 0.02162 0.02186 0.02205 0.02231 0.02275 Eigenvalues --- 0.02335 0.02376 0.02469 0.02523 0.02626 Eigenvalues --- 0.02845 0.03142 0.03267 0.03652 0.04143 Eigenvalues --- 0.04424 0.04684 0.04986 0.05094 0.05389 Eigenvalues --- 0.05505 0.05660 0.05811 0.06239 0.06488 Eigenvalues --- 0.07151 0.07936 0.08323 0.08521 0.11317 Eigenvalues --- 0.12428 0.12639 0.13240 0.13631 0.14419 Eigenvalues --- 0.14775 0.15090 0.15232 0.15413 0.15414 Eigenvalues --- 0.15676 0.15744 0.16003 0.16307 0.16544 Eigenvalues --- 0.17805 0.18097 0.18891 0.19172 0.19423 Eigenvalues --- 0.20463 0.20783 0.21050 0.21428 0.22064 Eigenvalues --- 0.22214 0.22824 0.22940 0.23377 0.23613 Eigenvalues --- 0.23988 0.24774 0.24948 0.26185 0.27035 Eigenvalues --- 0.27417 0.28168 0.29026 0.29816 0.30938 Eigenvalues --- 0.31375 0.32564 0.33104 0.33583 0.33945 Eigenvalues --- 0.34330 0.34543 0.34656 0.34803 0.35119 Eigenvalues --- 0.35404 0.35461 0.35512 0.35709 0.35721 Eigenvalues --- 0.35845 0.35921 0.36288 0.36616 0.36768 Eigenvalues --- 0.37478 0.37582 0.38793 0.39147 0.39735 Eigenvalues --- 0.41368 0.42364 0.43853 0.44258 0.44431 Eigenvalues --- 0.45430 0.45887 0.47255 0.47442 0.47690 Eigenvalues --- 0.48425 0.49174 0.49720 0.50259 0.51106 Eigenvalues --- 0.51668 0.52387 0.53164 0.54752 0.58240 Eigenvalues --- 0.60152 0.64884 1.25715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 147 146 145 144 143 RFO step: Lambda=-2.55399471D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07903 0.03561 0.00857 0.64250 0.23429 Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56251 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 -0.00001 0.00000 -0.00001 2.64963 R6 1.83773 0.00000 -0.00001 0.00000 -0.00001 1.83772 R7 2.55476 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 -0.00001 0.00000 -0.00001 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 -0.00001 0.00000 -0.00001 2.78695 R32 2.71374 0.00000 -0.00001 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 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0.00000 0.00000 0.00000 0.00001 3.10529 D107 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D108 -0.00186 0.00000 0.00001 0.00000 0.00001 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00125 0.00000 -0.00001 0.00000 -0.00001 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 -0.00001 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.066436D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989278 7.925936 6.668459 2 9 0 -2.028051 10.802619 2.837266 3 9 0 2.391036 9.503349 -0.018438 4 8 0 1.075312 8.397810 4.446924 5 7 0 1.120143 11.156057 5.091851 6 7 0 2.129757 10.893265 5.951688 7 7 0 2.734164 12.507222 4.485923 8 7 0 -0.506307 7.357945 6.483815 9 7 0 3.780767 4.283866 11.991843 10 6 0 3.069048 11.728031 5.548392 11 6 0 1.502075 12.113193 4.226196 12 6 0 -0.106728 10.393201 5.136837 13 6 0 -0.065836 9.168233 4.182020 14 6 0 -1.361368 8.310770 4.364327 15 6 0 -1.360456 7.093225 3.428875 16 6 0 -1.492523 7.854237 5.793694 17 6 0 -2.206016 7.240210 8.036240 18 6 0 -0.887193 7.011806 7.763668 19 6 0 2.993718 4.748809 11.278655 20 6 0 0.112508 6.436675 8.682810 21 6 0 -0.104901 6.412624 10.065317 22 6 0 0.834178 5.857646 10.919683 23 6 0 2.016735 5.323049 10.396622 24 6 0 2.249636 5.351290 9.017791 25 6 0 1.301596 5.905077 8.171585 26 6 0 0.050725 9.656785 2.740814 27 6 0 1.176464 9.341425 1.982414 28 6 0 1.295300 9.822012 0.688304 29 6 0 0.327042 10.619283 0.100327 30 6 0 -0.801627 10.940769 0.845905 31 6 0 -0.918366 10.458468 2.138006 32 1 0 4.028754 11.781433 6.042029 33 1 0 0.858217 12.485128 3.442097 34 1 0 0.938895 7.978457 5.313673 35 1 0 -2.220433 8.942559 4.126734 36 1 0 -2.753922 7.027401 8.941893 37 1 0 -1.006037 6.846932 10.484576 38 1 0 0.661392 5.844265 11.989701 39 1 0 3.168001 4.938856 8.615816 40 1 0 1.476348 5.924363 7.102357 41 1 0 1.956661 8.728649 2.413373 42 1 0 0.456212 10.978418 -0.913378 43 1 0 -1.590925 11.560762 0.437810 44 1 0 -0.943695 11.046095 4.885620 45 1 0 -0.221453 10.056428 6.167722 46 1 0 -0.473941 6.482392 3.610620 47 1 0 -2.250562 6.482291 3.596848 48 1 0 -1.354428 7.413692 2.384654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886441 0.000000 3 F 8.726432 5.419546 0.000000 4 O 4.656047 4.243226 4.784643 0.000000 5 N 5.459553 3.888341 5.519209 2.832996 0.000000 6 N 5.960144 5.195692 6.135352 3.098946 1.351925 7 N 7.649146 5.320003 5.424966 4.431769 2.190402 8 N 2.553792 5.242024 7.434827 2.780605 4.359881 9 N 9.350754 12.650802 13.168949 9.009429 10.095336 10 C 7.239737 5.846966 6.033117 4.034673 2.081782 11 C 6.608330 4.013543 5.061468 3.746321 1.345860 12 C 4.091742 3.024422 5.797200 2.419666 1.445402 13 C 4.033881 2.886151 4.877743 1.402121 2.487123 14 C 2.847317 2.997615 5.891639 2.439632 3.844846 15 C 3.720399 3.815140 5.636166 2.944712 5.042366 16 C 1.735117 4.209539 7.182095 2.950091 4.268562 17 C 1.718878 6.304900 9.546336 4.999034 5.921707 18 C 2.540448 6.319910 8.804303 4.095512 5.323797 19 C 8.194162 11.537930 12.271642 7.979225 9.101629 20 C 3.987052 7.603542 9.503047 4.766106 6.015221 21 C 4.706208 8.672675 10.838100 6.074554 6.981136 22 C 6.080259 9.898010 11.634323 6.957528 7.881534 23 C 6.762720 10.174962 11.228913 6.763086 7.935266 24 C 6.292407 9.285176 9.945503 5.617219 7.098174 25 C 4.975426 7.970410 9.011710 4.487540 6.090195 26 C 5.259644 2.375615 3.621336 2.354912 2.986443 27 C 6.427755 3.624193 2.346234 2.640919 3.600647 28 C 7.597036 4.077289 1.342263 4.025416 4.604517 29 C 7.835334 3.615371 2.349358 4.938396 5.082562 30 C 6.912103 2.342801 3.606434 4.791333 4.665576 31 C 5.588148 1.356026 4.063822 3.681327 3.656138 32 H 8.031815 6.921956 6.678401 4.766140 3.123132 33 H 6.782246 3.395173 4.818282 4.214615 2.134648 34 H 4.155568 4.786570 5.732837 0.972481 3.190485 35 H 2.843415 2.271468 6.225961 3.355772 4.121950 36 H 2.455863 7.214267 10.624898 6.061831 6.846679 37 H 4.433987 8.670255 11.353852 6.571946 7.222928 38 H 6.780588 10.751068 12.671858 7.974046 8.718138 39 H 7.115261 9.735211 9.797378 5.807183 7.434086 40 H 4.912879 7.366763 8.021940 3.651040 5.616016 41 H 6.573615 4.512091 2.588928 2.240884 3.710298 42 H 8.869797 4.502199 2.592353 5.981276 6.044430 43 H 7.347676 2.554065 4.505233 5.760737 5.401275 44 H 4.135011 2.330422 6.127829 3.358907 2.077029 45 H 3.528540 3.861675 6.737920 2.719146 2.041215 46 H 4.214395 4.655932 5.523073 2.601618 5.155414 47 H 3.473415 4.392233 6.613737 3.931066 5.953215 48 H 4.613687 3.484746 4.916302 3.335428 5.240010 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441901 6.403693 0.000000 9 N 9.104584 11.182924 7.626751 0.000000 10 C 1.319754 1.359458 5.723271 9.871180 0.000000 11 C 2.204434 1.319379 5.634078 11.260376 2.086134 12 C 2.432265 3.600478 3.344667 9.971344 3.469395 13 C 3.305767 4.368204 2.961321 9.982321 4.271655 14 C 4.623521 5.865013 2.476133 10.041738 5.719114 15 C 5.743386 6.869835 3.183128 10.375408 6.752354 16 C 4.730917 6.420703 1.301997 8.886629 5.989523 17 C 6.040620 8.046835 2.304972 7.760692 7.359091 18 C 5.239368 7.352376 1.379460 6.863597 6.542329 19 C 8.177857 10.315113 6.484462 1.159420 9.030566 20 C 5.602635 7.831889 2.463178 5.388915 6.823793 21 C 6.480107 8.736936 3.725844 4.831307 7.663557 22 C 7.191451 9.445639 4.870803 3.508375 8.264795 23 C 7.127238 9.330778 5.081004 2.595465 8.101635 24 C 6.334734 8.484101 4.247696 3.511230 7.305545 25 C 5.522302 7.695757 2.868432 4.834148 6.626599 26 C 4.020071 4.286168 4.427754 11.329740 4.613331 27 C 4.367164 4.326229 5.198897 11.513035 4.689772 28 C 5.435726 4.868531 6.550218 12.830378 5.513578 29 C 6.128889 5.347149 7.216628 13.909488 6.199139 30 C 5.887639 5.310868 6.686544 13.767520 6.141277 31 C 4.901456 4.801154 5.354353 12.542155 5.398332 32 H 2.098379 2.150395 6.350528 9.574722 1.080539 33 H 3.232474 2.146914 6.115716 12.202465 3.146021 34 H 3.212682 4.941445 1.960326 8.143967 4.318790 35 H 5.104886 6.114235 3.317388 10.935161 6.144800 36 H 6.909164 8.944451 3.347115 7.715655 8.216980 37 H 6.837623 9.056038 4.064105 5.635126 8.049681 38 H 8.006629 10.246857 5.828339 3.487885 9.050192 39 H 6.605340 8.632752 4.888554 3.493143 7.450623 40 H 5.142078 7.194571 2.523622 5.648774 6.215630 41 H 4.151530 4.379222 4.951115 10.715901 4.479066 42 H 7.066621 6.056299 8.291727 14.913565 7.010228 43 H 6.685199 5.999117 7.442732 14.673240 6.918192 44 H 3.256680 3.977600 4.043265 10.887914 4.123883 45 H 2.505026 4.191719 2.731826 9.124726 3.742355 46 H 5.631665 6.881618 3.003813 9.653028 6.620004 47 H 6.647493 7.870054 3.484792 10.568157 7.721694 48 H 6.080354 6.861193 4.186351 11.334201 6.941894 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336629 1.553672 0.000000 14 C 4.762017 2.550963 1.564251 0.000000 15 C 5.833514 3.921582 2.559087 1.535411 0.000000 16 C 5.437222 2.966181 2.521808 1.506225 2.487759 17 C 7.211958 4.770210 4.811720 3.916947 4.686617 18 C 6.651801 4.352378 4.260635 3.669833 4.361311 19 C 10.305160 8.899093 8.902495 8.914161 9.277616 20 C 7.349501 5.317527 5.267858 4.932934 5.495863 21 C 8.317102 6.335212 6.496776 6.138645 6.788372 22 C 9.185899 7.409311 7.560828 7.335594 7.902865 23 C 9.189401 7.607948 7.598936 7.531709 7.942823 24 C 8.321152 6.784919 6.581425 6.591859 6.877724 25 C 7.358464 5.597886 5.332418 5.232012 5.567002 26 C 3.216631 2.511578 1.526219 2.538022 3.006111 27 C 3.580961 3.564155 2.532108 3.629924 3.685461 28 C 4.220065 4.699083 3.806070 4.780677 4.691487 29 C 4.542606 5.060207 4.349726 5.134360 5.134196 30 C 4.255348 4.381188 3.848757 4.428261 4.667721 31 C 3.599609 3.107411 2.563105 3.124958 3.631343 32 H 3.129124 4.455197 5.201358 6.626734 7.606014 33 H 1.080602 2.859969 3.521811 4.816879 5.830549 34 H 4.312287 2.637345 1.925017 2.510557 3.102114 35 H 4.890796 2.755434 2.167089 1.092520 2.155598 36 H 8.137358 5.728412 5.870721 4.953823 5.686778 37 H 8.555200 6.479436 6.781934 6.302898 7.068888 38 H 10.013901 8.261028 8.516896 8.265685 8.884566 39 H 8.574100 7.251002 6.928484 7.068249 7.214748 40 H 6.824557 5.132242 4.629189 4.609162 4.786247 41 H 3.866279 3.800732 2.722469 3.871712 3.835247 42 H 5.366262 6.104464 5.432530 6.186607 6.103292 43 H 4.921759 5.064276 4.697787 5.102223 5.381308 44 H 2.748696 1.090823 2.189077 2.815706 4.233318 45 H 3.312152 1.090551 2.180853 2.756621 4.192753 46 H 5.999125 4.214097 2.776110 2.167618 1.091814 47 H 6.795986 4.718348 3.511372 2.173252 1.092585 48 H 5.799673 4.243670 2.823013 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614951 5.704188 0.000000 20 C 3.596192 2.537573 1.474788 4.229500 0.000000 21 C 4.717044 3.035908 2.503715 3.720472 1.399704 22 C 5.972912 4.412314 3.775664 2.453975 2.420679 23 C 6.317337 5.203705 4.268155 1.436046 2.793456 24 C 5.537445 4.938046 3.764284 2.455228 2.420246 25 C 4.154599 3.755562 2.486372 3.722112 1.399242 26 C 3.866636 6.242936 5.753666 10.278335 6.758716 27 C 4.884780 7.246039 6.565722 10.526853 7.380033 28 C 6.140774 8.539149 7.919679 11.864971 8.761942 29 C 6.585646 8.989618 8.556580 12.904597 9.549830 30 C 5.872361 8.207761 7.956099 12.711698 9.085129 31 C 4.525012 6.841373 6.597615 11.465429 7.750612 32 H 6.780048 7.966928 7.062572 8.829007 7.132822 33 H 5.700977 7.616090 7.188858 11.217069 8.037720 34 H 2.481460 4.224671 3.204916 7.087590 3.796194 35 H 2.119682 4.264086 4.328120 9.794125 5.699113 36 H 3.490837 1.079674 2.207517 6.609675 2.938112 37 H 4.822417 2.754808 2.728488 4.585927 2.160049 38 H 6.860747 5.079425 4.649798 2.673080 3.404079 39 H 6.179345 5.874709 4.633344 2.675294 3.403526 40 H 3.775077 4.020373 2.684435 4.596282 2.149501 41 H 4.907956 7.152619 6.297675 9.772811 6.925307 42 H 7.651333 10.057699 9.634826 13.924533 10.622259 43 H 6.514101 8.762514 8.651962 13.599470 9.855860 44 H 3.363595 5.099472 4.955990 9.799486 6.064731 45 H 2.570052 3.919303 3.501425 8.039265 4.420386 46 H 2.772234 4.812534 4.207003 8.592365 5.106185 47 H 2.698702 4.503846 4.416057 9.461374 5.608315 48 H 3.440160 5.718017 5.414205 10.252377 6.540125 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012312 9.052136 9.014314 7.922938 6.718129 27 C 8.692129 9.598368 9.362281 8.159008 7.080253 28 C 10.075359 10.982256 10.724392 9.501498 8.446414 29 C 10.825137 11.831688 11.701233 10.534196 9.397803 30 C 10.295002 11.401535 11.433203 10.360125 9.134950 31 C 8.937161 10.067613 10.158351 9.135149 7.878177 32 H 7.880233 8.311925 8.044963 7.305283 6.819382 33 H 9.037142 9.991917 10.050023 9.160571 8.115523 34 H 5.110721 5.994678 5.835178 4.726578 3.549383 35 H 6.792850 8.061730 8.388441 7.536655 6.163749 36 H 2.942336 4.260803 5.270694 5.277376 4.277875 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155579 3.405554 3.871895 39 H 3.871038 3.405688 2.155061 1.084010 2.148113 40 H 3.393801 3.871540 3.392018 2.143660 1.083586 41 H 8.256286 9.047648 8.679515 7.423660 6.446601 42 H 11.903490 12.899089 12.741057 11.554612 10.439828 43 H 11.018189 12.176877 12.292364 11.266035 10.008233 44 H 7.000135 8.154187 8.478711 7.726772 6.501459 45 H 5.336866 6.428474 6.730376 6.030548 4.854778 46 H 6.465615 7.451436 7.321023 6.159120 4.928309 47 H 6.815410 7.970554 8.111141 7.135655 5.820586 48 H 7.845766 8.947514 8.940199 7.825681 6.543619 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384112 32 H 5.588995 5.528985 6.322457 7.096272 7.144158 33 H 3.023799 3.480635 3.855723 3.864059 3.446787 34 H 3.197692 3.607133 4.991969 5.875993 5.636102 35 H 2.754824 4.036845 4.995660 5.051039 4.095081 36 H 7.296101 8.320877 9.608735 10.028323 9.201680 37 H 8.305291 9.125380 10.493531 11.128358 10.474027 38 H 10.022482 10.613258 11.997745 12.816778 12.340947 39 H 8.154258 8.206758 9.497246 10.623175 10.590204 40 H 5.914933 6.162796 7.507630 8.508325 8.336467 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146329 1.083171 2.163020 43 H 3.409395 3.869070 3.378801 2.163071 1.083478 44 H 2.742124 3.978641 4.912122 4.969504 4.043584 45 H 3.460851 4.470146 5.690299 6.118082 5.425900 46 H 3.332958 3.680891 4.777364 5.484304 5.256248 47 H 4.013244 4.746109 5.673314 5.998700 5.435542 48 H 2.670725 3.206769 3.962155 4.280340 3.887622 31 32 33 34 35 31 C 0.000000 32 H 6.439381 0.000000 33 H 2.994035 4.160185 0.000000 34 H 4.436748 4.953823 4.880511 0.000000 35 H 2.819291 7.126002 4.743059 3.509938 0.000000 36 H 7.838008 8.775804 8.548806 5.263591 5.209434 37 H 9.094840 8.332746 9.212014 5.639268 6.803570 38 H 10.992835 9.053392 10.825957 7.014353 8.929199 39 H 9.440685 7.361124 9.436562 5.011212 8.075687 40 H 7.137054 6.476445 7.538118 2.776247 5.624058 41 H 3.366582 5.174959 4.046725 3.163917 4.519898 42 H 3.386850 7.860380 4.626223 6.928846 6.059033 43 H 2.134960 7.939570 3.984783 6.557968 4.567213 44 H 2.809863 5.157834 2.720563 3.624607 2.575040 45 H 4.109249 4.588649 3.807006 2.528590 3.066310 46 H 4.263248 7.366536 6.151088 2.671087 3.060887 47 H 4.439927 8.572609 6.761842 3.919009 2.516865 48 H 3.085717 7.837870 5.633245 3.762637 2.474316 36 37 38 39 40 36 H 0.000000 37 H 2.338277 0.000000 38 H 4.727929 2.459891 0.000000 39 H 6.287886 4.955361 4.299529 0.000000 40 H 4.742970 4.295669 4.955473 2.474566 0.000000 41 H 8.228330 8.801292 10.084813 7.368865 5.484641 42 H 11.092424 12.211498 13.888523 11.603260 9.530800 43 H 9.706872 11.113046 13.084245 11.548888 9.251667 44 H 5.990006 6.998940 8.950045 8.253410 6.082982 45 H 4.825395 5.436145 7.239971 6.608412 4.563993 46 H 5.823901 6.904150 8.479693 6.379517 4.038223 47 H 5.396298 7.008752 8.906545 7.545400 5.146818 48 H 6.716040 8.127196 9.938992 8.087309 5.699834 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521032 0.000000 44 H 4.460339 5.965962 4.524026 0.000000 45 H 4.538976 7.172954 6.080326 1.773375 0.000000 46 H 3.519502 6.445618 6.091323 4.761689 4.401847 47 H 4.914006 6.919820 6.017101 4.919059 4.847797 48 H 3.562759 5.182924 4.587409 4.429208 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327624 0.0729497 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5801125169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5376617559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000009 -0.000008 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 6.55D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3673 3562. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3107 1625. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 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 0.000000005 0.000000374 0.000000044 2 9 0.000000235 0.000000957 0.000000786 3 9 -0.000000421 0.000000937 0.000000179 4 8 0.000000098 -0.000000067 -0.000000298 5 7 0.000000246 -0.000000296 0.000000764 6 7 0.000000552 -0.000000419 0.000000054 7 7 0.000001048 -0.000000374 0.000000675 8 7 -0.000000314 -0.000000196 -0.000000177 9 7 -0.000000327 -0.000001874 -0.000001416 10 6 0.000000318 -0.000000314 0.000000570 11 6 0.000000599 0.000000187 0.000000859 12 6 0.000000109 0.000000286 0.000000480 13 6 0.000000201 0.000000432 0.000000046 14 6 -0.000000202 0.000000468 0.000000115 15 6 -0.000000486 0.000000776 -0.000000182 16 6 0.000000015 0.000000308 0.000000057 17 6 -0.000000143 -0.000000199 0.000000046 18 6 -0.000000046 -0.000000075 -0.000000431 19 6 -0.000000200 -0.000001863 -0.000001052 20 6 -0.000000019 -0.000000764 -0.000000265 21 6 0.000000069 -0.000000866 -0.000000359 22 6 0.000000205 -0.000001454 -0.000000692 23 6 -0.000000266 -0.000001367 -0.000000871 24 6 -0.000000125 -0.000001152 -0.000000654 25 6 -0.000000124 -0.000000802 -0.000000653 26 6 -0.000000338 0.000000631 0.000000372 27 6 -0.000000010 0.000000601 0.000000014 28 6 -0.000000029 0.000000896 0.000000024 29 6 -0.000000107 0.000001173 0.000000572 30 6 0.000000145 0.000001157 0.000000624 31 6 -0.000000087 0.000001054 0.000000364 32 1 0.000000535 -0.000000773 0.000000290 33 1 0.000000407 0.000000409 0.000000765 34 1 -0.000000080 -0.000000163 0.000000060 35 1 -0.000000106 0.000000800 0.000000331 36 1 0.000000040 -0.000000235 -0.000000074 37 1 0.000000147 -0.000000873 -0.000000267 38 1 0.000000132 -0.000001480 -0.000000672 39 1 -0.000000442 -0.000001182 -0.000001011 40 1 -0.000000285 -0.000000594 -0.000000703 41 1 -0.000000241 0.000000422 -0.000000061 42 1 -0.000000139 0.000001379 0.000000561 43 1 0.000000114 0.000001410 0.000000852 44 1 0.000000351 0.000000476 0.000000607 45 1 0.000000401 -0.000000101 0.000000442 46 1 -0.000000494 0.000000520 -0.000000383 47 1 -0.000000505 0.000000884 -0.000000253 48 1 -0.000000437 0.000000945 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001874 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000078 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 DE= -2.27D-10 DEPred=-3.07D-10 R= 7.41D-01 Trust test= 7.41D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00142 0.00203 0.00257 0.00326 Eigenvalues --- 0.00401 0.00599 0.00790 0.01089 0.01314 Eigenvalues --- 0.01359 0.01458 0.01707 0.01717 0.01851 Eigenvalues --- 0.01903 0.01978 0.02017 0.02073 0.02109 Eigenvalues --- 0.02148 0.02172 0.02190 0.02237 0.02258 Eigenvalues --- 0.02292 0.02346 0.02378 0.02442 0.02500 Eigenvalues --- 0.02786 0.03098 0.03230 0.03530 0.04077 Eigenvalues --- 0.04235 0.04481 0.04820 0.04936 0.05255 Eigenvalues --- 0.05449 0.05569 0.05746 0.06189 0.06874 Eigenvalues --- 0.07153 0.07823 0.08104 0.08880 0.10043 Eigenvalues --- 0.12142 0.12481 0.12717 0.13400 0.13711 Eigenvalues --- 0.14692 0.15016 0.15212 0.15294 0.15497 Eigenvalues --- 0.15668 0.15895 0.15975 0.16229 0.16379 Eigenvalues --- 0.17021 0.17760 0.18042 0.18673 0.19193 Eigenvalues --- 0.20377 0.20867 0.21311 0.21679 0.21911 Eigenvalues --- 0.22090 0.22707 0.23046 0.23438 0.23498 Eigenvalues --- 0.24115 0.24665 0.24842 0.25901 0.26341 Eigenvalues --- 0.26885 0.27901 0.28287 0.29562 0.30440 Eigenvalues --- 0.31100 0.31650 0.32406 0.33276 0.33955 Eigenvalues --- 0.34266 0.34416 0.34536 0.34876 0.35065 Eigenvalues --- 0.35331 0.35430 0.35595 0.35655 0.35703 Eigenvalues --- 0.35768 0.36004 0.36077 0.36358 0.36894 Eigenvalues --- 0.37402 0.37943 0.38520 0.38829 0.40579 Eigenvalues --- 0.41614 0.42041 0.43604 0.43998 0.44427 Eigenvalues --- 0.45404 0.45669 0.46378 0.47443 0.47810 Eigenvalues --- 0.47976 0.48862 0.49330 0.49895 0.50998 Eigenvalues --- 0.52193 0.53217 0.53902 0.54731 0.57516 Eigenvalues --- 0.60230 0.65042 1.24848 Eigenvalue 1 is 1.55D-07 Eigenvector: D7 D65 D67 D73 D18 1 -0.22764 0.22348 0.20203 -0.18475 -0.18332 D15 D63 D29 D30 D70 1 -0.18107 0.17494 0.16733 -0.16345 -0.16296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 148 147 146 145 144 RFO step: Lambda=-3.27583691D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.67480 0.05677 -0.00372 0.00568 0.26647 Iteration 1 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02515 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.762128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989278 7.925937 6.668457 2 9 0 -2.028051 10.802622 2.837266 3 9 0 2.391043 9.503360 -0.018433 4 8 0 1.075312 8.397805 4.446921 5 7 0 1.120141 11.156053 5.091850 6 7 0 2.129763 10.893250 5.951675 7 7 0 2.734155 12.507229 4.485927 8 7 0 -0.506309 7.357937 6.483812 9 7 0 3.780772 4.283881 11.991846 10 6 0 3.069050 11.728023 5.548381 11 6 0 1.502064 12.113203 4.226207 12 6 0 -0.106729 10.393196 5.136837 13 6 0 -0.065837 9.168228 4.182018 14 6 0 -1.361368 8.310764 4.364325 15 6 0 -1.360456 7.093221 3.428871 16 6 0 -1.492524 7.854232 5.793692 17 6 0 -2.206017 7.240210 8.036238 18 6 0 -0.887194 7.011802 7.763667 19 6 0 2.993720 4.748817 11.278658 20 6 0 0.112507 6.436672 8.682810 21 6 0 -0.104897 6.412635 10.065319 22 6 0 0.834182 5.857659 10.919686 23 6 0 2.016735 5.323052 10.396625 24 6 0 2.249630 5.351277 9.017793 25 6 0 1.301591 5.905062 8.171585 26 6 0 0.050724 9.656785 2.740814 27 6 0 1.176465 9.341429 1.982415 28 6 0 1.295304 9.822020 0.688307 29 6 0 0.327046 10.619290 0.100330 30 6 0 -0.801624 10.940773 0.845907 31 6 0 -0.918365 10.458471 2.138006 32 1 0 4.028761 11.781419 6.042009 33 1 0 0.858197 12.485148 3.442120 34 1 0 0.938898 7.978455 5.313672 35 1 0 -2.220433 8.942554 4.126734 36 1 0 -2.753923 7.027404 8.941892 37 1 0 -1.006029 6.846950 10.484577 38 1 0 0.661402 5.844291 11.989705 39 1 0 3.167990 4.938834 8.615818 40 1 0 1.476339 5.924336 7.102357 41 1 0 1.956661 8.728653 2.413376 42 1 0 0.456217 10.978426 -0.913375 43 1 0 -1.590922 11.560767 0.437811 44 1 0 -0.943697 11.046089 4.885623 45 1 0 -0.221452 10.056422 6.167722 46 1 0 -0.473941 6.482386 3.610615 47 1 0 -2.250562 6.482287 3.596840 48 1 0 -1.354426 7.413689 2.384651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886441 0.000000 3 F 8.726432 5.419547 0.000000 4 O 4.656046 4.243229 4.784641 0.000000 5 N 5.459548 3.888339 5.519201 2.832997 0.000000 6 N 5.960143 5.195688 6.135328 3.098935 1.351925 7 N 7.649141 5.319997 5.424962 4.431777 2.190402 8 N 2.553792 5.242028 7.434829 2.780607 4.359884 9 N 9.350755 12.650800 13.168945 9.009427 10.095328 10 C 7.239734 5.846960 6.033096 4.034669 2.081781 11 C 6.608323 4.013538 5.061475 3.746333 1.345860 12 C 4.091737 3.024423 5.797197 2.419667 1.445402 13 C 4.033878 2.886154 4.877741 1.402122 2.487124 14 C 2.847316 2.997621 5.891642 2.439633 3.844847 15 C 3.720402 3.815146 5.636171 2.944713 5.042367 16 C 1.735116 4.209543 7.182097 2.950092 4.268562 17 C 1.718879 6.304900 9.546336 4.999034 5.921704 18 C 2.540449 6.319913 8.804304 4.095514 5.323797 19 C 8.194163 11.537930 12.271640 7.979225 9.101624 20 C 3.987054 7.603545 9.503049 4.766109 6.015220 21 C 4.706209 8.672673 10.838097 6.074552 6.981126 22 C 6.080261 9.898008 11.634320 6.957526 7.881524 23 C 6.762722 10.174964 11.228915 6.763089 7.935264 24 C 6.292409 9.285183 9.945510 5.617226 7.098182 25 C 4.975428 7.970418 9.011718 4.487549 6.090205 26 C 5.259641 2.375615 3.621336 2.354913 2.986441 27 C 6.427754 3.624193 2.346234 2.640918 3.600641 28 C 7.597037 4.077290 1.342263 4.025415 4.604510 29 C 7.835334 3.615372 2.349359 4.938396 5.082558 30 C 6.912102 2.342801 3.606434 4.791334 4.665572 31 C 5.588147 1.356026 4.063822 3.681328 3.656135 32 H 8.031814 6.921950 6.678371 4.766132 3.123132 33 H 6.782236 3.395169 4.818309 4.214634 2.134648 34 H 4.155570 4.786574 5.732835 0.972481 3.190483 35 H 2.843411 2.271474 6.225964 3.355772 4.121950 36 H 2.455863 7.214266 10.624898 6.061832 6.846674 37 H 4.433989 8.670250 11.353846 6.571941 7.222913 38 H 6.780589 10.751063 12.671852 7.974042 8.718122 39 H 7.115262 9.735221 9.797389 5.807193 7.434100 40 H 4.912881 7.366778 8.021954 3.651056 5.616037 41 H 6.573613 4.512090 2.588929 2.240880 3.710291 42 H 8.869797 4.502199 2.592353 5.981275 6.044425 43 H 7.347676 2.554065 4.505234 5.760738 5.401272 44 H 4.135003 2.330422 6.127828 3.358908 2.077029 45 H 3.528535 3.861678 6.737917 2.719147 2.041216 46 H 4.214399 4.655939 5.523079 2.601619 5.155416 47 H 3.473422 4.392239 6.613742 3.931066 5.953216 48 H 4.613690 3.484752 4.916307 3.335427 5.240010 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441902 6.403700 0.000000 9 N 9.104574 11.182920 7.626750 0.000000 10 C 1.319754 1.359458 5.723275 9.871172 0.000000 11 C 2.204434 1.319379 5.634084 11.260371 2.086134 12 C 2.432265 3.600479 3.344668 9.971336 3.469395 13 C 3.305760 4.368208 2.961322 9.982317 4.271652 14 C 4.623518 5.865016 2.476133 10.041737 5.719113 15 C 5.743378 6.869840 3.183129 10.375411 6.752350 16 C 4.730915 6.420705 1.301997 8.886629 5.989523 17 C 6.040621 8.046832 2.304971 7.760693 7.359091 18 C 5.239369 7.352378 1.379460 6.863597 6.542331 19 C 8.177850 10.315112 6.484462 1.159420 9.030563 20 C 5.602634 7.831892 2.463179 5.388914 6.823795 21 C 6.480099 8.736928 3.725844 4.831307 7.663550 22 C 7.191442 9.445631 4.870803 3.508375 8.264788 23 C 7.127235 9.330780 5.081005 2.595464 8.101635 24 C 6.334739 8.484116 4.247698 3.511228 7.305556 25 C 5.522309 7.695774 2.868435 4.834145 6.626612 26 C 4.020060 4.286170 4.427757 11.329738 4.613323 27 C 4.367144 4.326229 5.198899 11.513033 4.689757 28 C 5.435706 4.868527 6.550221 12.830375 5.513560 29 C 6.128873 5.347144 7.216631 13.909485 6.199124 30 C 5.887628 5.310863 6.686547 13.767517 6.141266 31 C 4.901448 4.801150 5.354357 12.542153 5.398324 32 H 2.098379 2.150394 6.350531 9.574714 1.080539 33 H 3.232474 2.146914 6.115723 12.202461 3.146021 34 H 3.212669 4.941448 1.960330 8.143963 4.318784 35 H 5.104884 6.114236 3.317386 10.935158 6.144799 36 H 6.909165 8.944446 3.347115 7.715658 8.216979 37 H 6.837612 9.056022 4.064104 5.635127 8.049668 38 H 8.006615 10.246841 5.828338 3.487887 9.050178 39 H 6.605350 8.632776 4.888556 3.493140 7.450641 40 H 5.142095 7.194601 2.523628 5.648771 6.215653 41 H 4.151507 4.379224 4.951115 10.715898 4.479050 42 H 7.066606 6.056294 8.291729 14.913562 7.010213 43 H 6.685191 5.999111 7.442735 14.673238 6.918182 44 H 3.256683 3.977598 4.043264 10.887905 4.123884 45 H 2.505029 4.191719 2.731827 9.124716 3.742356 46 H 5.631657 6.881627 3.003814 9.653032 6.620002 47 H 6.647488 7.870058 3.484794 10.568164 7.721692 48 H 6.080344 6.861196 4.186352 11.334203 6.941888 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336636 1.553672 0.000000 14 C 4.762023 2.550964 1.564251 0.000000 15 C 5.833523 3.921583 2.559087 1.535411 0.000000 16 C 5.437224 2.966180 2.521808 1.506225 2.487761 17 C 7.211953 4.770204 4.811719 3.916946 4.686620 18 C 6.651802 4.352376 4.260635 3.669832 4.361314 19 C 10.305158 8.899087 8.902493 8.914161 9.277619 20 C 7.349502 5.317524 5.267859 4.932935 5.495867 21 C 8.317092 6.335202 6.496772 6.138643 6.788377 22 C 9.185889 7.409301 7.560825 7.335593 7.902870 23 C 9.189402 7.607945 7.598936 7.531710 7.942828 24 C 8.321165 6.784923 6.581430 6.591861 6.877728 25 C 7.358479 5.597893 5.332425 5.232015 5.567005 26 C 3.216639 2.511577 1.526219 2.538024 3.006113 27 C 3.580970 3.564152 2.532107 3.629926 3.685464 28 C 4.220071 4.699081 3.806069 4.780681 4.691492 29 C 4.542610 5.060207 4.349726 5.134363 5.134201 30 C 4.255349 4.381188 3.848758 4.428265 4.667725 31 C 3.599611 3.107411 2.563106 3.124962 3.631348 32 H 3.129124 4.455197 5.201352 6.626731 7.606008 33 H 1.080602 2.859968 3.521825 4.816889 5.830565 34 H 4.312294 2.637343 1.925017 2.510560 3.102119 35 H 4.890797 2.755434 2.167088 1.092520 2.155599 36 H 8.137350 5.728406 5.870719 4.953821 5.686781 37 H 8.555182 6.479422 6.781927 6.302896 7.068893 38 H 10.013884 8.261014 8.516890 8.265683 8.884571 39 H 8.574122 7.251011 6.928492 7.068253 7.214751 40 H 6.824586 5.132258 4.629203 4.609169 4.786250 41 H 3.866289 3.800727 2.722466 3.871712 3.835249 42 H 5.366266 6.104463 5.432530 6.186610 6.103296 43 H 4.921757 5.064277 4.697789 5.102228 5.381313 44 H 2.748692 1.090822 2.189078 2.815707 4.233319 45 H 3.312150 1.090551 2.180855 2.756624 4.192756 46 H 5.999137 4.214099 2.776112 2.167619 1.091814 47 H 6.795993 4.718349 3.511372 2.173253 1.092585 48 H 5.799681 4.243670 2.823012 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614952 5.704187 0.000000 20 C 3.596193 2.537574 1.474789 4.229499 0.000000 21 C 4.717044 3.035911 2.503715 3.720471 1.399704 22 C 5.972912 4.412316 3.775664 2.453975 2.420679 23 C 6.317338 5.203706 4.268155 1.436045 2.793456 24 C 5.537448 4.938047 3.764285 2.455226 2.420246 25 C 4.154602 3.755562 2.486373 3.722110 1.399242 26 C 3.866637 6.242935 5.753667 10.278334 6.758718 27 C 4.884782 7.246039 6.565724 10.526853 7.380035 28 C 6.140776 8.539150 7.919680 11.864971 8.761944 29 C 6.585648 8.989618 8.556581 12.904597 9.549832 30 C 5.872364 8.207762 7.956101 12.711698 9.085132 31 C 4.525015 6.841373 6.597617 11.465429 7.750614 32 H 6.780048 7.966930 7.062575 8.829003 7.132825 33 H 5.700980 7.616082 7.188858 11.217068 8.037721 34 H 2.481464 4.224673 3.204919 7.087589 3.796197 35 H 2.119681 4.264083 4.328118 9.794122 5.699113 36 H 3.490836 1.079674 2.207518 6.609677 2.938113 37 H 4.822416 2.754811 2.728488 4.585926 2.160049 38 H 6.860746 5.079427 4.649799 2.673081 3.404079 39 H 6.179347 5.874709 4.633344 2.675293 3.403525 40 H 3.775082 4.020373 2.684437 4.596279 2.149502 41 H 4.907956 7.152617 6.297675 9.772810 6.925308 42 H 7.651335 10.057699 9.634828 13.924532 10.622261 43 H 6.514104 8.762514 8.651964 13.599470 9.855863 44 H 3.363593 5.099465 4.955986 9.799478 6.064727 45 H 2.570052 3.919298 3.501423 8.039258 4.420383 46 H 2.772236 4.812538 4.207006 8.592369 5.106190 47 H 2.698705 4.503852 4.416062 9.461381 5.608321 48 H 3.440161 5.718019 5.414207 10.252379 6.540128 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012309 9.052133 9.014316 7.922945 6.718138 27 C 8.692126 9.598366 9.362283 8.159016 7.080262 28 C 10.075356 10.982254 10.724394 9.501506 8.446422 29 C 10.825134 11.831686 11.701235 10.534203 9.397811 30 C 10.295000 11.401533 11.433205 10.360132 9.134959 31 C 8.937158 10.067611 10.158353 9.135157 7.878186 32 H 7.880227 8.311919 8.044964 7.305294 6.819393 33 H 9.037131 9.991906 10.050024 9.160586 8.115539 34 H 5.110719 5.994676 5.835179 4.726584 3.549391 35 H 6.792847 8.061728 8.388440 7.536657 6.163751 36 H 2.942340 4.260806 5.270696 5.277377 4.277875 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155579 3.405553 3.871895 39 H 3.871038 3.405688 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256282 9.047645 8.679516 7.423666 6.446609 42 H 11.903487 12.899087 12.741059 11.554619 10.439836 43 H 11.018187 12.176875 12.292366 11.266042 10.008242 44 H 7.000123 8.154175 8.478706 7.726775 6.501463 45 H 5.336855 6.428463 6.730371 6.030550 4.854783 46 H 6.465621 7.451442 7.321028 6.159125 4.928313 47 H 6.815419 7.970563 8.111148 7.135660 5.820590 48 H 7.845769 8.947518 8.940203 7.825685 6.543623 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588984 5.528964 6.322433 7.096252 7.144144 33 H 3.023819 3.480661 3.855749 3.864080 3.446799 34 H 3.197693 3.607133 4.991969 5.875994 5.636104 35 H 2.754824 4.036846 4.995663 5.051042 4.095086 36 H 7.296099 8.320877 9.608735 10.028322 9.201680 37 H 8.305285 9.125375 10.493525 11.128352 10.474021 38 H 10.022476 10.613252 11.997739 12.816772 12.340941 39 H 8.154268 8.206769 9.497257 10.623186 10.590214 40 H 5.914948 6.162812 7.507646 8.508340 8.336481 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378801 2.163071 1.083478 44 H 2.742124 3.978639 4.912121 4.969505 4.043586 45 H 3.460851 4.470144 5.690297 6.118082 5.425901 46 H 3.332962 3.680897 4.777370 5.484310 5.256254 47 H 4.013246 4.746112 5.673319 5.998704 5.435546 48 H 2.670727 3.206772 3.962160 4.280344 3.887627 31 32 33 34 35 31 C 0.000000 32 H 6.439370 0.000000 33 H 2.994045 4.160184 0.000000 34 H 4.436750 4.953814 4.880523 0.000000 35 H 2.819295 7.125999 4.743063 3.509940 0.000000 36 H 7.838007 8.775807 8.548795 5.263593 5.209430 37 H 9.094834 8.332737 9.211993 5.639264 6.803565 38 H 10.992829 9.053380 10.825938 7.014348 8.929195 39 H 9.440696 7.361141 9.436586 5.011220 8.075689 40 H 7.137069 6.476467 7.538149 2.776264 5.624063 41 H 3.366582 5.174936 4.046751 3.163915 4.519897 42 H 3.386850 7.860358 4.626243 6.928846 6.059037 43 H 2.134960 7.939557 3.984789 6.557970 4.567218 44 H 2.809864 5.157836 2.720555 3.624606 2.575040 45 H 4.109251 4.588652 3.807002 2.528589 3.066311 46 H 4.263255 7.366529 6.151109 2.671093 3.060888 47 H 4.439931 8.572605 6.761854 3.919015 2.516865 48 H 3.085722 7.837860 5.633262 3.762640 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338284 0.000000 38 H 4.727934 2.459891 0.000000 39 H 6.287886 4.955361 4.299529 0.000000 40 H 4.742970 4.295670 4.955472 2.474564 0.000000 41 H 8.228328 8.801285 10.084807 7.368876 5.484655 42 H 11.092423 12.211492 13.888517 11.603271 9.530814 43 H 9.706872 11.113041 13.084240 11.548898 9.251682 44 H 5.989997 6.998924 8.950029 8.253417 6.082995 45 H 4.825389 5.436129 7.239956 6.608419 4.564008 46 H 5.823905 6.904156 8.479700 6.379520 4.038226 47 H 5.396305 7.008762 8.906556 7.545402 5.146818 48 H 6.716042 8.127200 9.938996 8.087312 5.699838 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460336 5.965963 4.524028 0.000000 45 H 4.538972 7.172953 6.080328 1.773374 0.000000 46 H 3.519506 6.445623 6.091329 4.761691 4.401850 47 H 4.914008 6.919824 6.017105 4.919060 4.847800 48 H 3.562760 5.182929 4.587414 4.429209 4.751768 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729497 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5799707392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5375199949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000013 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 7.99D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3518 3347. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3674 3575. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000000162 0.000000272 2 9 0.000000133 0.000000854 0.000000820 3 9 -0.000000314 0.000000933 0.000000074 4 8 -0.000000111 -0.000000071 -0.000000221 5 7 -0.000000003 -0.000000340 0.000000795 6 7 0.000000402 -0.000000094 0.000000245 7 7 0.000000727 -0.000000396 0.000000643 8 7 0.000000193 -0.000000054 -0.000000082 9 7 -0.000000380 -0.000002041 -0.000001392 10 6 0.000000655 -0.000000468 0.000000577 11 6 0.000000665 0.000000036 0.000000636 12 6 0.000000478 0.000000072 0.000000490 13 6 -0.000000053 0.000000793 0.000000440 14 6 0.000000150 0.000000663 -0.000000179 15 6 -0.000000200 0.000000831 -0.000000028 16 6 0.000000141 0.000000077 -0.000000230 17 6 -0.000000014 -0.000000276 0.000000225 18 6 -0.000000241 -0.000000086 -0.000000275 19 6 0.000000500 -0.000002073 -0.000000330 20 6 -0.000000186 -0.000000770 -0.000000491 21 6 -0.000000053 -0.000000953 -0.000000551 22 6 0.000000129 -0.000001434 -0.000000670 23 6 -0.000000705 -0.000001094 -0.000001221 24 6 -0.000000124 -0.000001099 -0.000000907 25 6 -0.000000619 -0.000000615 -0.000000729 26 6 0.000000034 0.000000691 0.000000478 27 6 -0.000000107 0.000000525 0.000000025 28 6 -0.000000390 0.000000769 0.000000122 29 6 0.000000029 0.000001288 0.000000550 30 6 0.000000044 0.000001158 0.000000622 31 6 0.000000135 0.000000778 0.000000521 32 1 0.000000588 -0.000000762 0.000000412 33 1 0.000000433 0.000000366 0.000000667 34 1 -0.000000156 -0.000000096 -0.000000251 35 1 -0.000000266 0.000000915 0.000000084 36 1 0.000000092 -0.000000234 0.000000004 37 1 0.000000122 -0.000000810 -0.000000300 38 1 0.000000098 -0.000001605 -0.000000594 39 1 -0.000000250 -0.000001165 -0.000000955 40 1 -0.000000272 -0.000000414 -0.000000877 41 1 -0.000000150 0.000000398 -0.000000124 42 1 -0.000000143 0.000001385 0.000000553 43 1 0.000000119 0.000001434 0.000000853 44 1 0.000000308 0.000000549 0.000000525 45 1 0.000000377 -0.000000205 0.000000348 46 1 -0.000000616 0.000000679 -0.000000337 47 1 -0.000000721 0.000000758 -0.000000153 48 1 -0.000000447 0.000001040 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002073 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000794 RMS 0.000000164 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 DE= -2.50D-11 DEPred=-7.76D-12 R= 3.22D+00 Trust test= 3.22D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00158 0.00233 0.00365 0.00373 Eigenvalues --- 0.00487 0.00778 0.00815 0.01238 0.01404 Eigenvalues --- 0.01517 0.01616 0.01731 0.01802 0.01858 Eigenvalues --- 0.01951 0.02029 0.02031 0.02086 0.02145 Eigenvalues --- 0.02172 0.02175 0.02201 0.02234 0.02301 Eigenvalues --- 0.02354 0.02413 0.02458 0.02585 0.02670 Eigenvalues --- 0.02893 0.03168 0.03482 0.04092 0.04230 Eigenvalues --- 0.04575 0.04727 0.04864 0.05289 0.05429 Eigenvalues --- 0.05531 0.05723 0.06064 0.06255 0.06644 Eigenvalues --- 0.07261 0.07911 0.08334 0.08823 0.10448 Eigenvalues --- 0.12510 0.12549 0.13247 0.13736 0.13893 Eigenvalues --- 0.14595 0.15040 0.15299 0.15336 0.15520 Eigenvalues --- 0.15667 0.15838 0.15996 0.16300 0.16836 Eigenvalues --- 0.17043 0.18113 0.18436 0.19011 0.19466 Eigenvalues --- 0.19908 0.20923 0.21381 0.21710 0.22027 Eigenvalues --- 0.22297 0.22562 0.22698 0.23382 0.23635 Eigenvalues --- 0.24058 0.24639 0.25225 0.25903 0.26965 Eigenvalues --- 0.27170 0.27528 0.29390 0.29660 0.30889 Eigenvalues --- 0.31443 0.32260 0.33381 0.33500 0.34021 Eigenvalues --- 0.34352 0.34478 0.34541 0.34736 0.35040 Eigenvalues --- 0.35397 0.35436 0.35593 0.35657 0.35710 Eigenvalues --- 0.35855 0.35920 0.36180 0.36500 0.36669 Eigenvalues --- 0.36983 0.37161 0.38244 0.39491 0.39858 Eigenvalues --- 0.41674 0.42911 0.43611 0.44040 0.44643 Eigenvalues --- 0.45098 0.46095 0.47124 0.47213 0.47790 Eigenvalues --- 0.48466 0.49041 0.49838 0.50590 0.51369 Eigenvalues --- 0.52606 0.53666 0.54513 0.54804 0.58621 Eigenvalues --- 0.61585 0.65380 1.24931 Eigenvalue 1 is 4.95D-07 Eigenvector: D50 D16 D14 D52 D74 1 -0.26379 0.22908 0.22725 -0.22544 0.22084 D15 D51 D9 D48 D73 1 0.20918 -0.20696 -0.19585 -0.19319 0.19104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 149 148 147 146 145 RFO step: Lambda=-1.55451524D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17743 0.62306 0.11911 0.06021 0.02019 Iteration 1 RMS(Cart)= 0.00008175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00001 0.00001 3.27891 R2 3.24821 0.00000 0.00000 -0.00001 -0.00001 3.24820 R3 2.56252 0.00000 0.00000 0.00001 0.00001 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 -0.00001 -0.00001 1.83771 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 -0.00001 -0.00001 2.73140 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49398 R11 2.56900 0.00000 0.00000 0.00000 -0.00001 2.56900 R12 2.49326 0.00000 0.00000 -0.00001 -0.00001 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 -0.00001 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 -0.00001 -0.00001 2.95600 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90151 0.00000 0.00000 0.00001 0.00001 2.90152 R24 2.84635 0.00000 0.00000 0.00001 0.00001 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 -0.00001 -0.00001 2.78694 R32 2.71373 0.00000 0.00000 0.00001 0.00001 2.71374 R33 2.64506 0.00000 0.00000 0.00001 0.00001 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00001 0.00001 2.64416 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00001 0.00001 2.64307 R40 2.61952 0.00000 0.00000 -0.00001 -0.00001 2.61951 R41 2.04848 0.00000 0.00000 0.00001 0.00001 2.04849 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 -0.00001 -0.00001 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10773 0.00000 0.00000 0.00001 0.00001 2.10774 A5 2.26041 0.00000 0.00000 -0.00001 -0.00001 2.26040 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78668 A7 1.78515 0.00000 0.00000 0.00000 0.00001 1.78515 A8 1.95873 0.00000 0.00000 -0.00001 -0.00001 1.95872 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95481 A16 1.90521 0.00000 0.00000 -0.00001 -0.00001 1.90520 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00001 0.00001 1.92898 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 -0.00002 -0.00001 1.91614 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00001 0.00001 1.91641 A25 1.90705 0.00000 0.00000 -0.00001 -0.00001 1.90704 A26 1.92706 0.00000 0.00000 0.00002 0.00002 1.92708 A27 1.94248 0.00000 0.00000 0.00001 0.00001 1.94248 A28 1.92715 0.00000 0.00000 -0.00001 -0.00001 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00001 0.00001 1.90345 A32 1.88934 0.00000 0.00000 -0.00002 -0.00002 1.88932 A33 1.92060 0.00000 0.00000 -0.00001 -0.00001 1.92058 A34 1.92757 0.00000 0.00000 0.00001 0.00001 1.92758 A35 1.92814 0.00000 0.00000 0.00001 0.00001 1.92815 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89179 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98443 A40 2.14244 0.00000 0.00000 -0.00001 -0.00001 2.14244 A41 2.15625 0.00000 0.00000 0.00001 0.00000 2.15626 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11166 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00001 0.00001 1.99301 A46 2.08165 0.00000 0.00000 -0.00002 -0.00002 2.08163 A47 2.20847 0.00000 0.00000 0.00001 0.00001 2.20848 A48 2.11413 0.00000 0.00000 0.00001 0.00001 2.11414 A49 2.09037 0.00000 0.00000 -0.00001 -0.00001 2.09035 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10673 A52 2.09897 0.00000 0.00000 0.00001 0.00001 2.09898 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08901 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10086 A56 2.09326 0.00000 0.00000 0.00001 0.00001 2.09327 A57 2.09227 0.00000 0.00000 0.00001 0.00001 2.09227 A58 2.09473 0.00000 0.00000 -0.00001 -0.00001 2.09472 A59 2.09618 0.00000 0.00000 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0.00000 2.08115 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 A83 2.14739 0.00000 0.00000 0.00001 0.00001 2.14739 A84 3.14024 0.00000 0.00000 0.00002 0.00002 3.14027 A85 3.14358 0.00000 0.00000 -0.00002 -0.00002 3.14356 D1 -0.00050 0.00000 0.00000 0.00001 0.00001 -0.00049 D2 3.12894 0.00000 0.00000 0.00000 0.00000 3.12894 D3 0.00835 0.00000 0.00000 -0.00001 -0.00001 0.00834 D4 -3.11072 0.00000 0.00000 0.00001 0.00001 -3.11071 D5 1.21921 0.00000 0.00000 -0.00003 -0.00003 1.21918 D6 -0.89757 0.00000 0.00000 -0.00003 -0.00003 -0.89760 D7 -2.99646 0.00000 0.00000 -0.00005 -0.00005 -2.99651 D8 0.00641 0.00000 0.00000 -0.00002 -0.00002 0.00639 D9 3.08283 0.00000 -0.00001 -0.00006 -0.00007 3.08276 D10 -0.00808 0.00000 0.00000 -0.00001 -0.00001 -0.00809 D11 3.13788 0.00000 0.00000 -0.00003 -0.00003 3.13785 D12 -3.07707 0.00000 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0.00000 0.00002 0.00002 3.13880 D87 -3.11428 0.00000 0.00000 -0.00001 -0.00001 -3.11429 D88 0.01722 0.00000 0.00000 0.00001 0.00001 0.01723 D89 3.13984 0.00000 0.00000 0.00002 0.00002 3.13987 D90 0.00181 0.00000 0.00000 0.00001 0.00001 0.00182 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 -0.00001 -0.00001 -3.12975 D93 3.13979 0.00000 0.00000 -0.00002 -0.00002 3.13977 D94 0.00055 0.00000 0.00000 -0.00001 -0.00001 0.00054 D95 -0.00536 0.00000 0.00000 -0.00001 -0.00001 -0.00538 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13636 D99 3.13910 0.00000 0.00000 -0.00001 -0.00001 3.13909 D100 0.00286 0.00000 0.00000 -0.00001 -0.00001 0.00285 D101 -3.10716 0.00000 0.00000 0.00001 0.00001 -3.10715 D102 0.02516 0.00000 0.00000 0.00001 0.00001 0.02516 D103 0.00085 0.00000 0.00000 -0.00001 -0.00001 0.00084 D104 3.13317 0.00000 0.00000 -0.00001 -0.00001 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02553 D106 3.10529 0.00000 0.00000 0.00001 0.00001 3.10529 D107 -3.13267 0.00000 0.00000 0.00002 0.00002 -3.13265 D108 -0.00185 0.00000 0.00000 0.00003 0.00002 -0.00182 D109 3.14048 0.00000 0.00000 0.00002 0.00002 3.14050 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00002 0.00002 0.00826 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 -0.00002 -0.00002 -3.14112 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00002 0.00002 3.13889 D117 0.00038 0.00000 0.00000 0.00001 0.00001 0.00040 D118 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13984 D120 0.00108 0.00000 0.00000 -0.00001 -0.00001 0.00108 D121 3.13226 0.00000 0.00000 -0.00002 -0.00002 3.13224 D122 0.00124 0.00000 0.00000 -0.00003 -0.00003 0.00121 D123 -0.00867 0.00000 0.00000 -0.00002 -0.00002 -0.00869 D124 -3.13969 0.00000 0.00000 -0.00003 -0.00002 -3.13972 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-4.779521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989287 7.925967 6.668476 2 9 0 -2.028108 10.802503 2.837220 3 9 0 2.391145 9.503530 -0.018354 4 8 0 1.075307 8.397806 4.446945 5 7 0 1.120137 11.156044 5.091831 6 7 0 2.129814 10.893208 5.951581 7 7 0 2.734143 12.507187 4.485814 8 7 0 -0.506311 7.357961 6.483851 9 7 0 3.780774 4.283785 11.991760 10 6 0 3.069104 11.727944 5.548217 11 6 0 1.502029 12.113193 4.226169 12 6 0 -0.106727 10.393190 5.136842 13 6 0 -0.065844 9.168221 4.182028 14 6 0 -1.361368 8.310758 4.364340 15 6 0 -1.360454 7.093190 3.428907 16 6 0 -1.492523 7.854248 5.793718 17 6 0 -2.206034 7.240271 8.036271 18 6 0 -0.887214 7.011851 7.763707 19 6 0 2.993698 4.748751 11.278615 20 6 0 0.112480 6.436703 8.682839 21 6 0 -0.104946 6.412586 10.065346 22 6 0 0.834136 5.857587 10.919693 23 6 0 2.016712 5.323037 10.396613 24 6 0 2.249633 5.351358 9.017784 25 6 0 1.301591 5.905163 8.171598 26 6 0 0.050736 9.656784 2.740822 27 6 0 1.176525 9.341512 1.982462 28 6 0 1.295369 9.822121 0.688359 29 6 0 0.327072 10.619326 0.100353 30 6 0 -0.801646 10.940720 0.845895 31 6 0 -0.918382 10.458412 2.137988 32 1 0 4.028843 11.781324 6.041792 33 1 0 0.858129 12.485147 3.442113 34 1 0 0.938905 7.978490 5.313705 35 1 0 -2.220439 8.942544 4.126756 36 1 0 -2.753942 7.027474 8.941924 37 1 0 -1.006098 6.846843 10.484619 38 1 0 0.661329 5.844138 11.989709 39 1 0 3.168012 4.938959 8.615796 40 1 0 1.476357 5.924510 7.102374 41 1 0 1.956752 8.728789 2.413443 42 1 0 0.456245 10.978464 -0.913352 43 1 0 -1.590982 11.560649 0.437774 44 1 0 -0.943693 11.046088 4.885641 45 1 0 -0.221437 10.056419 6.167730 46 1 0 -0.473917 6.482386 3.610656 47 1 0 -2.250537 6.482235 3.596909 48 1 0 -1.354454 7.413628 2.384677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886394 0.000000 3 F 8.726480 5.419541 0.000000 4 O 4.656045 4.243226 4.784658 0.000000 5 N 5.459540 3.888407 5.519080 2.832978 0.000000 6 N 5.960172 5.195747 6.135114 3.098862 1.351924 7 N 7.649134 5.320042 5.424678 4.431733 2.190402 8 N 2.553799 5.242009 7.434876 2.780607 4.359872 9 N 9.350752 12.650786 13.168889 9.009381 10.095343 10 C 7.239760 5.847010 6.032774 4.034581 2.081785 11 C 6.608302 4.013597 5.061309 3.746323 1.345862 12 C 4.091729 3.024485 5.797146 2.419652 1.445395 13 C 4.033874 2.886152 4.877749 1.402121 2.487113 14 C 2.847320 2.997571 5.891694 2.439628 3.844836 15 C 3.720406 3.815083 5.636296 2.944716 5.042363 16 C 1.735122 4.209506 7.182144 2.950085 4.268547 17 C 1.718874 6.304862 9.546380 4.999034 5.921690 18 C 2.540443 6.319886 8.804349 4.095518 5.323788 19 C 8.194157 11.537921 12.271614 7.979195 9.101645 20 C 3.987045 7.603525 9.503078 4.766105 6.015222 21 C 4.706217 8.672701 10.838146 6.074580 6.981195 22 C 6.080264 9.898031 11.634348 6.957539 7.881588 23 C 6.762712 10.174947 11.228903 6.763061 7.935271 24 C 6.292388 9.285119 9.945468 5.617157 7.098116 25 C 4.975405 7.970347 9.011697 4.487484 6.090126 26 C 5.259651 2.375617 3.621333 2.354915 2.986409 27 C 6.427790 3.624194 2.346234 2.640929 3.600539 28 C 7.597070 4.077285 1.342262 4.025428 4.604413 29 C 7.835347 3.615366 2.349359 4.938408 5.082507 30 C 6.912088 2.342795 3.606432 4.791339 4.665575 31 C 5.588134 1.356029 4.063814 3.681328 3.656150 32 H 8.031853 6.921996 6.678006 4.766036 3.123134 33 H 6.782194 3.395226 4.818196 4.214642 2.134650 34 H 4.155582 4.786565 5.732853 0.972474 3.190443 35 H 2.843395 2.271418 6.226022 3.355771 4.121941 36 H 2.455859 7.214229 10.624940 6.061831 6.846664 37 H 4.434016 8.670321 11.353928 6.572004 7.223037 38 H 6.780600 10.751117 12.671897 7.974076 8.718232 39 H 7.115237 9.735130 9.797315 5.807095 7.433994 40 H 4.912848 7.366656 8.021906 3.650936 5.615881 41 H 6.573670 4.512094 2.588929 2.240899 3.710155 42 H 8.869811 4.502195 2.592352 5.981289 6.044378 43 H 7.347641 2.554056 4.505233 5.760740 5.401307 44 H 4.134986 2.330519 6.127789 3.358900 2.077017 45 H 3.528537 3.861736 6.737871 2.719125 2.041214 46 H 4.214413 4.655870 5.523188 2.601598 5.155383 47 H 3.473419 4.392189 6.613891 3.931057 5.953212 48 H 4.613687 3.484692 4.916478 3.335460 5.240034 6 7 8 9 10 6 N 0.000000 7 N 2.262436 0.000000 8 N 4.441895 6.403688 0.000000 9 N 9.104609 11.182978 7.626710 0.000000 10 C 1.319755 1.359456 5.723264 9.871232 0.000000 11 C 2.204432 1.319375 5.634074 11.260404 2.086133 12 C 2.432269 3.600467 3.344654 9.971328 3.469395 13 C 3.305723 4.368170 2.961324 9.982288 4.271598 14 C 4.623498 5.864979 2.476141 10.041697 5.719074 15 C 5.743343 6.869799 3.183134 10.375327 6.752288 16 C 4.730912 6.420682 1.301998 8.886596 5.989511 17 C 6.040650 8.046831 2.304977 7.760707 7.359124 18 C 5.239388 7.352382 1.379460 6.863591 6.542353 19 C 8.177894 10.315176 6.484428 1.159421 9.030631 20 C 5.602664 7.831916 2.463162 5.388914 6.823834 21 C 6.480215 8.737034 3.725847 4.831322 7.663686 22 C 7.191550 9.445740 4.870792 3.508397 8.264921 23 C 7.127265 9.330823 5.080971 2.595468 8.101685 24 C 6.334671 8.484067 4.247646 3.511216 7.305496 25 C 5.522230 7.695708 2.868383 4.834134 6.626538 26 C 4.019985 4.286078 4.427770 11.329702 4.613211 27 C 4.366970 4.326020 5.198934 11.512982 4.689512 28 C 5.435534 4.868297 6.550256 12.830326 5.513304 29 C 6.128765 5.346988 7.216653 13.909446 6.198952 30 C 5.887593 5.310804 6.686549 13.767486 6.141194 31 C 4.901432 4.801115 5.354355 12.542125 5.398279 32 H 2.098380 2.150393 6.350525 9.574797 1.080538 33 H 3.232473 2.146910 6.115709 12.202485 3.146020 34 H 3.212590 4.941395 1.960343 8.143922 4.318698 35 H 5.104877 6.114203 3.317384 10.935121 6.144776 36 H 6.909206 8.944454 3.347117 7.715688 8.217027 37 H 6.837796 9.056189 4.064133 5.635146 8.049875 38 H 8.006781 10.247010 5.828337 3.487928 9.050380 39 H 6.605224 8.632675 4.888497 3.493116 7.450513 40 H 5.141915 7.194445 2.523553 5.648753 6.215472 41 H 4.151275 4.378967 4.951169 10.715842 4.478735 42 H 7.066499 6.056138 8.291753 14.913521 7.010038 43 H 6.685197 5.999105 7.442724 14.673210 6.918166 44 H 3.256692 3.977581 4.043248 10.887895 4.123891 45 H 2.505058 4.191725 2.731805 9.124709 3.742386 46 H 5.631581 6.881554 3.003820 9.652934 6.619896 47 H 6.647454 7.870022 3.484775 10.568037 7.721635 48 H 6.080329 6.861177 4.186368 11.334131 6.941842 11 12 13 14 15 11 C 0.000000 12 C 2.525041 0.000000 13 C 3.336620 1.553669 0.000000 14 C 4.762000 2.550962 1.564245 0.000000 15 C 5.833512 3.921590 2.559093 1.535417 0.000000 16 C 5.437202 2.966166 2.521802 1.506229 2.487766 17 C 7.211933 4.770186 4.811714 3.916948 4.686623 18 C 6.651793 4.352359 4.260634 3.669834 4.361314 19 C 10.305197 8.899084 8.902475 8.914130 9.277551 20 C 7.349510 5.317512 5.267854 4.932925 5.495844 21 C 8.317168 6.335248 6.496805 6.138659 6.788361 22 C 9.185965 7.409337 7.560846 7.335595 7.902836 23 C 9.189423 7.607932 7.598917 7.531682 7.942771 24 C 8.321111 6.784851 6.581368 6.591807 6.877663 25 C 7.358411 5.597810 5.332362 5.231965 5.566956 26 C 3.216591 2.511573 1.526224 2.538037 3.006148 27 C 3.580837 3.564109 2.532114 3.629972 3.685569 28 C 4.219931 4.699041 3.806075 4.780722 4.691595 29 C 4.542525 5.060192 4.349732 5.134384 5.134262 30 C 4.255334 4.381202 3.848759 4.428255 4.667730 31 C 3.599610 3.107437 2.563107 3.124947 3.631338 32 H 3.129122 4.455197 5.201296 6.626691 7.605936 33 H 1.080602 2.859955 3.521818 4.816866 5.830565 34 H 4.312264 2.637310 1.925013 2.510569 3.102139 35 H 4.890773 2.755435 2.167087 1.092521 2.155615 36 H 8.137333 5.728389 5.870714 4.953823 5.686782 37 H 8.555311 6.479519 6.782000 6.302943 7.068898 38 H 10.014009 8.261087 8.516935 8.265699 8.884540 39 H 8.574028 7.250908 6.928403 7.068182 7.214675 40 H 6.824442 5.132111 4.629088 4.609088 4.786195 41 H 3.866127 3.800668 2.722479 3.871779 3.835389 42 H 5.366186 6.104451 5.432537 6.186630 6.103356 43 H 4.921785 5.064308 4.697787 5.102199 5.381283 44 H 2.748668 1.090821 2.189081 2.815712 4.233339 45 H 3.312146 1.090552 2.180852 2.756627 4.192759 46 H 5.999101 4.214079 2.776095 2.167615 1.091816 47 H 6.795985 4.718356 3.511378 2.173262 1.092584 48 H 5.799699 4.243704 2.823046 2.173466 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226407 1.365926 0.000000 19 C 7.736562 6.614959 5.704181 0.000000 20 C 3.596177 2.537573 1.474783 4.229498 0.000000 21 C 4.717051 3.035915 2.503718 3.720479 1.399708 22 C 5.972907 4.412321 3.775662 2.453987 2.420678 23 C 6.317310 5.203709 4.268146 1.436048 2.793452 24 C 5.537399 4.938050 3.764273 2.455224 2.420245 25 C 4.154553 3.755564 2.486362 3.722106 1.399245 26 C 3.866647 6.242942 5.753676 10.278313 6.758720 27 C 4.884818 7.246070 6.565754 10.526825 7.380052 28 C 6.140811 8.539179 7.919711 11.864945 8.761962 29 C 6.585666 8.989629 8.556598 12.904577 9.549841 30 C 5.872357 8.207749 7.956096 12.711679 9.085125 31 C 4.525005 6.841361 6.597611 11.465412 7.750606 32 H 6.780040 7.966981 7.062611 8.829095 7.132881 33 H 5.700951 7.616043 7.188836 11.217096 8.037716 34 H 2.481470 4.224686 3.204935 7.087562 3.796202 35 H 2.119673 4.264065 4.328103 9.794091 5.699091 36 H 3.490836 1.079673 2.207514 6.609695 2.938113 37 H 4.822450 2.754822 2.728503 4.585933 2.160056 38 H 6.860752 5.079432 4.649799 2.673101 3.404079 39 H 6.179289 5.874713 4.633335 2.675289 3.403529 40 H 3.775012 4.020372 2.684424 4.596273 2.149505 41 H 4.908012 7.152669 6.297725 9.772781 6.925340 42 H 7.651353 10.057712 9.634845 13.924513 10.622271 43 H 6.514080 8.762483 8.651945 13.599452 9.855846 44 H 3.363579 5.099432 4.955958 9.799471 6.064704 45 H 2.570039 3.919280 3.501399 8.039252 4.420364 46 H 2.772242 4.812556 4.207016 8.592290 5.106172 47 H 2.698699 4.503836 4.416033 9.461267 5.608262 48 H 3.440170 5.718021 5.414213 10.252324 6.540117 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407963 1.399229 0.000000 24 C 2.787047 2.424286 1.398651 0.000000 25 C 2.412904 2.787975 2.408519 1.386187 0.000000 26 C 8.012347 9.052157 9.014297 7.922884 6.718082 27 C 8.692169 9.598389 9.362265 8.158961 7.080222 28 C 10.075400 10.982279 10.724378 9.501455 8.446387 29 C 10.825174 11.831712 11.701220 10.534149 9.397767 30 C 10.295032 11.401554 11.433185 10.360070 9.134898 31 C 8.937192 10.067634 10.158334 9.135092 7.878122 32 H 7.880390 8.312083 8.045036 7.305243 6.819328 33 H 9.037186 9.991963 10.050035 9.160531 8.115471 34 H 5.110750 5.994690 5.835156 4.726524 3.549334 35 H 6.792853 8.061723 8.388408 7.536598 6.163694 36 H 2.942337 4.260811 5.270708 5.277394 4.277889 37 H 1.084640 2.134099 3.386311 3.871416 3.400331 38 H 2.147902 1.083963 2.155588 3.405566 3.871902 39 H 3.871049 3.405700 2.155068 1.084014 2.148113 40 H 3.393809 3.871544 3.392015 2.143655 1.083586 41 H 8.256332 9.047672 8.679502 7.423621 6.446585 42 H 11.903528 12.899114 12.741045 11.554567 10.439794 43 H 11.018212 12.176894 12.292345 11.265975 10.008173 44 H 7.000156 8.154201 8.478686 7.726699 6.501378 45 H 5.336900 6.428497 6.730354 6.030472 4.854690 46 H 6.465604 7.451403 7.320966 6.159057 4.928266 47 H 6.815357 7.970481 8.111050 7.135566 5.820516 48 H 7.845766 8.947497 8.940160 7.825632 6.543584 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406045 1.385572 0.000000 29 C 2.823992 2.428315 1.385239 0.000000 30 C 2.442498 2.786110 2.381922 1.390371 0.000000 31 C 1.394707 2.379137 2.721578 2.393535 1.384108 32 H 5.588864 5.528703 6.322151 7.096058 7.144059 33 H 3.023794 3.480575 3.855652 3.864023 3.446804 34 H 3.197694 3.607143 4.991981 5.876002 5.636103 35 H 2.754847 4.036897 4.995711 5.051073 4.095086 36 H 7.296106 8.320905 9.608762 10.028332 9.201666 37 H 8.305363 9.125453 10.493605 11.128430 10.474094 38 H 10.022524 10.613296 11.997786 12.816822 12.340990 39 H 8.154177 8.206681 9.497174 10.623101 10.590122 40 H 5.914845 6.162735 7.507577 8.508258 8.336377 41 H 2.145053 1.081632 2.146792 3.402994 3.867636 42 H 3.906951 3.403550 2.146331 1.083172 2.163021 43 H 3.409395 3.869073 3.378801 2.163071 1.083479 44 H 2.742134 3.978612 4.912094 4.969503 4.043616 45 H 3.460850 4.470107 5.690264 6.118071 5.425916 46 H 3.332968 3.680975 4.777449 5.484349 5.256240 47 H 4.013291 4.746226 5.673443 5.998791 5.435573 48 H 2.670795 3.206925 3.962309 4.280440 3.887650 31 32 33 34 35 31 C 0.000000 32 H 6.439317 0.000000 33 H 2.994059 4.160182 0.000000 34 H 4.436746 4.953723 4.880507 0.000000 35 H 2.819291 7.125977 4.743032 3.509944 0.000000 36 H 7.837995 8.775878 8.548753 5.263604 5.209411 37 H 9.094909 8.332973 9.212096 5.639327 6.803603 38 H 10.992880 9.053620 10.826040 7.014380 8.929207 39 H 9.440602 7.361011 9.436499 5.011134 8.075616 40 H 7.136958 6.476286 7.538015 2.776152 5.623978 41 H 3.366581 5.174596 4.046648 3.163935 4.519962 42 H 3.386846 7.860156 4.626195 6.928856 6.059067 43 H 2.134958 7.939530 3.984833 6.557965 4.567196 44 H 2.809911 5.157845 2.720520 3.624579 2.575050 45 H 4.109276 4.588685 3.806990 2.528545 3.066317 46 H 4.263225 7.366411 6.151089 2.671099 3.060895 47 H 4.439941 8.572538 6.761858 3.919019 2.516897 48 H 3.085729 7.837802 5.633294 3.762682 2.474340 36 37 38 39 40 36 H 0.000000 37 H 2.338268 0.000000 38 H 4.727933 2.459883 0.000000 39 H 6.287908 4.955372 4.299545 0.000000 40 H 4.742985 4.295679 4.955479 2.474562 0.000000 41 H 8.228377 8.801369 10.084850 7.368796 5.484600 42 H 11.092434 12.211572 13.888569 11.603188 9.530736 43 H 9.706839 11.113108 13.084288 11.548803 9.251568 44 H 5.989966 6.999008 8.950093 8.253314 6.082853 45 H 4.825375 5.436231 7.240029 6.608311 4.563850 46 H 5.823921 6.904160 8.479662 6.379439 4.038179 47 H 5.396285 7.008717 8.906471 7.545303 5.146754 48 H 6.716039 8.127218 9.938980 8.087245 5.699792 41 42 43 44 45 41 H 0.000000 42 H 4.287204 0.000000 43 H 4.950668 2.521035 0.000000 44 H 4.460294 5.965963 4.524078 0.000000 45 H 4.538918 7.172945 6.080359 1.773373 0.000000 46 H 3.519631 6.445663 6.091286 4.761686 4.401828 47 H 4.914151 6.919913 6.017096 4.919088 4.847800 48 H 3.562943 5.183018 4.587391 4.429256 4.751796 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773579 1.771995 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327652 0.0729502 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5855488665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5430978163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000019 0.000017 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1654 1463. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1367 733. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001570 0.000001903 -0.000002579 2 9 0.000001866 0.000000133 0.000000685 3 9 0.000000432 0.000001499 0.000000180 4 8 0.000001707 0.000001032 -0.000007752 5 7 0.000005287 0.000004067 -0.000001805 6 7 0.000002265 -0.000003994 -0.000000849 7 7 0.000005133 -0.000000614 -0.000004044 8 7 -0.000005859 0.000002413 -0.000001369 9 7 -0.000002309 -0.000001884 -0.000001937 10 6 -0.000005425 0.000002921 0.000007059 11 6 -0.000001865 -0.000000899 0.000000672 12 6 -0.000002280 0.000000366 0.000003516 13 6 0.000002769 0.000001842 -0.000002256 14 6 -0.000003009 -0.000001805 0.000001884 15 6 0.000002013 0.000003107 0.000001683 16 6 -0.000000314 -0.000000629 -0.000001488 17 6 0.000000609 -0.000001634 0.000000379 18 6 0.000001814 -0.000001725 -0.000000828 19 6 0.000001120 -0.000000082 -0.000000945 20 6 0.000002615 -0.000000163 0.000003076 21 6 0.000001384 -0.000001668 -0.000004379 22 6 0.000003663 -0.000004887 -0.000001112 23 6 -0.000001371 -0.000001410 -0.000000028 24 6 0.000001344 -0.000003417 0.000002941 25 6 -0.000003127 0.000000662 -0.000000165 26 6 -0.000001346 -0.000000530 0.000003490 27 6 -0.000000115 0.000000740 -0.000001724 28 6 -0.000001326 0.000000278 0.000000009 29 6 0.000001467 -0.000001211 0.000000190 30 6 0.000001037 0.000002937 -0.000001819 31 6 -0.000004215 0.000001157 0.000003998 32 1 0.000001529 -0.000001482 -0.000000013 33 1 -0.000000067 0.000001220 0.000001772 34 1 -0.000000970 -0.000003198 0.000005311 35 1 0.000000602 -0.000000212 -0.000001478 36 1 -0.000000478 -0.000000142 0.000000691 37 1 -0.000000520 -0.000000268 -0.000000696 38 1 0.000001377 -0.000001300 -0.000001676 39 1 -0.000002096 -0.000000160 0.000000258 40 1 -0.000000771 -0.000000648 -0.000000680 41 1 -0.000000480 0.000000161 -0.000000104 42 1 -0.000000089 0.000001389 0.000001291 43 1 0.000000477 0.000001780 0.000001210 44 1 -0.000001293 0.000000610 -0.000000241 45 1 0.000000110 -0.000000056 0.000000023 46 1 -0.000001371 0.000000854 -0.000001140 47 1 -0.000001516 0.000001079 0.000000395 48 1 0.000000022 0.000001868 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007752 RMS 0.000002201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006356 RMS 0.000001373 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 DE= 1.40D-09 DEPred=-4.78D-11 R=-2.93D+01 Trust test=-2.93D+01 RLast= 3.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00178 0.00286 0.00389 0.00457 Eigenvalues --- 0.00524 0.00769 0.00918 0.01108 0.01212 Eigenvalues --- 0.01494 0.01636 0.01750 0.01833 0.01905 Eigenvalues --- 0.02000 0.02021 0.02043 0.02109 0.02128 Eigenvalues --- 0.02166 0.02169 0.02203 0.02254 0.02296 Eigenvalues --- 0.02320 0.02333 0.02389 0.02544 0.02587 Eigenvalues --- 0.02762 0.02897 0.03243 0.03659 0.04103 Eigenvalues --- 0.04333 0.04732 0.04789 0.05000 0.05363 Eigenvalues --- 0.05471 0.05545 0.05660 0.06271 0.06700 Eigenvalues --- 0.07424 0.07672 0.07839 0.08685 0.10740 Eigenvalues --- 0.12185 0.12399 0.13339 0.13507 0.13733 Eigenvalues --- 0.14411 0.15006 0.15228 0.15302 0.15460 Eigenvalues --- 0.15624 0.15742 0.15995 0.16267 0.16452 Eigenvalues --- 0.17977 0.18122 0.18656 0.18815 0.19460 Eigenvalues --- 0.20019 0.20778 0.21329 0.21613 0.21952 Eigenvalues --- 0.22246 0.22339 0.22957 0.23202 0.23526 Eigenvalues --- 0.24276 0.24601 0.25876 0.26415 0.26802 Eigenvalues --- 0.27195 0.27908 0.28346 0.29872 0.30915 Eigenvalues --- 0.31267 0.31823 0.33085 0.33729 0.33942 Eigenvalues --- 0.34355 0.34451 0.34665 0.34917 0.34986 Eigenvalues --- 0.35408 0.35499 0.35543 0.35666 0.35700 Eigenvalues --- 0.35733 0.36015 0.36225 0.36507 0.36709 Eigenvalues --- 0.36798 0.37228 0.37688 0.39155 0.39538 Eigenvalues --- 0.41895 0.42915 0.43670 0.44123 0.44766 Eigenvalues --- 0.45110 0.45676 0.47135 0.47563 0.47783 Eigenvalues --- 0.48312 0.48845 0.50006 0.50114 0.50679 Eigenvalues --- 0.51753 0.52805 0.53721 0.55034 0.58186 Eigenvalues --- 0.59755 0.65167 1.23877 Eigenvalue 1 is 2.29D-06 Eigenvector: D63 D73 D65 D67 D64 1 -0.25825 0.23652 -0.22490 -0.21804 -0.21728 D74 D75 D66 D68 A85 1 0.20971 0.20045 -0.18394 -0.17708 0.17419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 150 149 148 147 146 RFO step: Lambda=-9.31489131D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00970 0.09068 0.85147 0.05459 -0.00644 Iteration 1 RMS(Cart)= 0.00007308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27891 0.00000 -0.00001 0.00000 -0.00001 3.27890 R2 3.24820 0.00000 0.00001 0.00000 0.00001 3.24821 R3 2.56252 0.00000 -0.00001 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83771 0.00001 0.00001 0.00000 0.00002 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73140 0.00000 0.00001 0.00000 0.00001 2.73141 R10 2.49398 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00001 0.00000 0.00001 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00001 2.93601 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00001 0.00000 0.00001 2.95600 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90152 0.00000 -0.00001 0.00000 -0.00001 2.90151 R24 2.84636 0.00000 -0.00001 0.00000 -0.00001 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00001 0.00000 0.00001 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 -0.00001 0.00000 -0.00001 2.64506 R34 2.64419 0.00000 0.00000 0.00000 -0.00001 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64416 -0.00001 -0.00001 0.00000 -0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64307 0.00000 -0.00001 0.00000 -0.00001 2.64306 R40 2.61951 0.00000 0.00001 0.00000 0.00001 2.61952 R41 2.04849 0.00000 -0.00001 0.00000 -0.00001 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61558 0.00000 0.00001 0.00000 0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.447951D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989265 7.925963 6.668466 2 9 0 -2.028060 10.802601 2.837262 3 9 0 2.391045 9.503377 -0.018436 4 8 0 1.075323 8.397814 4.446918 5 7 0 1.120137 11.156064 5.091841 6 7 0 2.129761 10.893273 5.951667 7 7 0 2.734145 12.507241 4.485905 8 7 0 -0.506300 7.357946 6.483819 9 7 0 3.780734 4.283802 11.991842 10 6 0 3.069043 11.728048 5.548368 11 6 0 1.502055 12.113208 4.226189 12 6 0 -0.106728 10.393200 5.136834 13 6 0 -0.065829 9.168231 4.182016 14 6 0 -1.361356 8.310764 4.364327 15 6 0 -1.360438 7.093210 3.428887 16 6 0 -1.492514 7.854242 5.793697 17 6 0 -2.206006 7.240245 8.036252 18 6 0 -0.887187 7.011823 7.763676 19 6 0 2.993697 4.748766 11.278656 20 6 0 0.112510 6.436681 8.682817 21 6 0 -0.104900 6.412627 10.065324 22 6 0 0.834170 5.857630 10.919687 23 6 0 2.016722 5.323025 10.396625 24 6 0 2.249627 5.351274 9.017795 25 6 0 1.301593 5.905075 8.171590 26 6 0 0.050726 9.656784 2.740811 27 6 0 1.176469 9.341437 1.982413 28 6 0 1.295303 9.822026 0.688303 29 6 0 0.327037 10.619285 0.100325 30 6 0 -0.801638 10.940757 0.845901 31 6 0 -0.918372 10.458457 2.138002 32 1 0 4.028753 11.781454 6.041997 33 1 0 0.858186 12.485145 3.442099 34 1 0 0.938913 7.978463 5.313670 35 1 0 -2.220422 8.942549 4.126727 36 1 0 -2.753910 7.027453 8.941911 37 1 0 -1.006032 6.846943 10.484583 38 1 0 0.661384 5.844244 11.989705 39 1 0 3.167990 4.938836 8.615821 40 1 0 1.476348 5.924368 7.102362 41 1 0 1.956674 8.728673 2.413375 42 1 0 0.456205 10.978422 -0.913379 43 1 0 -1.590942 11.560742 0.437805 44 1 0 -0.943700 11.046089 4.885619 45 1 0 -0.221446 10.056426 6.167719 46 1 0 -0.473919 6.482384 3.610640 47 1 0 -2.250540 6.482272 3.596864 48 1 0 -1.354409 7.413667 2.384663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886418 0.000000 3 F 8.726432 5.419546 0.000000 4 O 4.656049 4.243227 4.784640 0.000000 5 N 5.459531 3.888342 5.519195 2.832998 0.000000 6 N 5.960130 5.195691 6.135324 3.098940 1.351924 7 N 7.649124 5.320002 5.424943 4.431773 2.190403 8 N 2.553792 5.242020 7.434837 2.780616 4.359885 9 N 9.350752 12.650816 13.168977 9.009452 10.095383 10 C 7.239721 5.846965 6.033088 4.034672 2.081783 11 C 6.608305 4.013542 5.061458 3.746328 1.345861 12 C 4.091720 3.024426 5.797194 2.419668 1.445400 13 C 4.033874 2.886152 4.877740 1.402121 2.487121 14 C 2.847318 2.997611 5.891642 2.439632 3.844842 15 C 3.720407 3.815144 5.636184 2.944708 5.042365 16 C 1.735117 4.209529 7.182100 2.950096 4.268556 17 C 1.718879 6.304882 9.546342 4.999040 5.921690 18 C 2.540447 6.319901 8.804312 4.095522 5.323794 19 C 8.194161 11.537941 12.271666 7.979245 9.101668 20 C 3.987051 7.603538 9.503060 4.766119 6.015229 21 C 4.706208 8.672675 10.838113 6.074568 6.981148 22 C 6.080259 9.898015 11.634340 6.957545 7.881559 23 C 6.762719 10.174968 11.228934 6.763104 7.935297 24 C 6.292405 9.285179 9.945523 5.617233 7.098200 25 C 4.975423 7.970408 9.011726 4.487552 6.090210 26 C 5.259635 2.375616 3.621335 2.354911 2.986440 27 C 6.427753 3.624193 2.346234 2.640917 3.600637 28 C 7.597033 4.077290 1.342262 4.025414 4.604507 29 C 7.835325 3.615372 2.349358 4.938394 5.082556 30 C 6.912087 2.342801 3.606434 4.791332 4.665574 31 C 5.588132 1.356026 4.063821 3.681326 3.656137 32 H 8.031802 6.921955 6.678365 4.766135 3.123133 33 H 6.782217 3.395173 4.818288 4.214628 2.134649 34 H 4.155576 4.786572 5.732835 0.972482 3.190485 35 H 2.843414 2.271456 6.225956 3.355771 4.121944 36 H 2.455863 7.214245 10.624904 6.061838 6.846656 37 H 4.433988 8.670253 11.353862 6.571958 7.222934 38 H 6.780589 10.751075 12.671875 7.974064 8.718165 39 H 7.115259 9.735215 9.797401 5.807197 7.434114 40 H 4.912876 7.366756 8.021953 3.651046 5.616023 41 H 6.573618 4.512091 2.588928 2.240881 3.710284 42 H 8.869788 4.502199 2.592352 5.981274 6.044422 43 H 7.347657 2.554065 4.505233 5.760735 5.401275 44 H 4.134980 2.330427 6.127825 3.358909 2.077027 45 H 3.528518 3.861680 6.737914 2.719147 2.041215 46 H 4.214402 4.655936 5.523097 2.601611 5.155410 47 H 3.473427 4.392236 6.613757 3.931063 5.953213 48 H 4.613693 3.484756 4.916320 3.335422 5.240012 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441908 6.403702 0.000000 9 N 9.104644 11.182996 7.626752 0.000000 10 C 1.319754 1.359458 5.723281 9.871254 0.000000 11 C 2.204434 1.319379 5.634084 11.260432 2.086134 12 C 2.432264 3.600478 3.344667 9.971371 3.469395 13 C 3.305760 4.368202 2.961325 9.982338 4.271651 14 C 4.623516 5.865009 2.476132 10.041738 5.719110 15 C 5.743377 6.869835 3.183118 10.375385 6.752350 16 C 4.730913 6.420698 1.301997 8.886630 5.989521 17 C 6.040611 8.046820 2.304973 7.760690 7.359082 18 C 5.239371 7.352377 1.379460 6.863597 6.542333 19 C 8.177908 10.315172 6.484463 1.159419 9.030629 20 C 5.602651 7.831905 2.463178 5.388915 6.823813 21 C 6.480129 8.736957 3.725846 4.831307 7.663583 22 C 7.191487 9.445676 4.870805 3.508374 8.264837 23 C 7.127279 9.330824 5.081004 2.595465 8.101685 24 C 6.334766 8.484141 4.247694 3.511231 7.305588 25 C 5.522322 7.695783 2.868429 4.834149 6.626627 26 C 4.020061 4.286164 4.427758 11.329760 4.613323 27 C 4.367143 4.326216 5.198905 11.513060 4.689753 28 C 5.435705 4.868514 6.550226 12.830404 5.513557 29 C 6.128873 5.347136 7.216632 13.909513 6.199123 30 C 5.887630 5.310863 6.686544 13.767541 6.141269 31 C 4.901451 4.801151 5.354353 12.542174 5.398327 32 H 2.098379 2.150395 6.350538 9.574808 1.080539 33 H 3.232474 2.146914 6.115722 12.202517 3.146021 34 H 3.212675 4.941446 1.960340 8.143983 4.318788 35 H 5.104882 6.114228 3.317388 10.935166 6.144795 36 H 6.909151 8.944430 3.347117 7.715652 8.216965 37 H 6.837639 9.056050 4.064108 5.635127 8.049698 38 H 8.006668 10.246896 5.828341 3.487883 9.050237 39 H 6.605373 8.632797 4.888551 3.493142 7.450668 40 H 5.142088 7.194590 2.523615 5.648776 6.215648 41 H 4.151502 4.379204 4.951126 10.715928 4.479040 42 H 7.066604 6.056284 8.291731 14.913590 7.010210 43 H 6.685194 5.999113 7.442730 14.673259 6.918187 44 H 3.256681 3.977598 4.043261 10.887938 4.123883 45 H 2.505028 4.191720 2.731823 9.124749 3.742357 46 H 5.631651 6.881618 3.003800 9.652999 6.619997 47 H 6.647486 7.870053 3.484779 10.568122 7.721690 48 H 6.080347 6.861195 4.186343 11.334180 6.941891 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336630 1.553672 0.000000 14 C 4.762014 2.550960 1.564250 0.000000 15 C 5.833518 3.921582 2.559088 1.535411 0.000000 16 C 5.437215 2.966172 2.521807 1.506225 2.487758 17 C 7.211939 4.770191 4.811717 3.916948 4.686621 18 C 6.651798 4.352370 4.260636 3.669831 4.361306 19 C 10.305207 8.899115 8.902509 8.914161 9.277595 20 C 7.349512 5.317528 5.267863 4.932932 5.495851 21 C 8.317116 6.335218 6.496783 6.138646 6.788362 22 C 9.185927 7.409324 7.560840 7.335595 7.902851 23 C 9.189437 7.607965 7.598947 7.531708 7.942804 24 C 8.321184 6.784931 6.581433 6.591854 6.877703 25 C 7.358484 5.597891 5.332423 5.232006 5.566983 26 C 3.216632 2.511578 1.526218 2.538020 3.006118 27 C 3.580957 3.564151 2.532106 3.629925 3.685473 28 C 4.220059 4.699080 3.806068 4.780679 4.691502 29 C 4.542601 5.060206 4.349724 5.134360 5.134209 30 C 4.255348 4.381189 3.848756 4.428257 4.667729 31 C 3.599610 3.107413 2.563105 3.124954 3.631349 32 H 3.129124 4.455196 5.201352 6.626729 7.606007 33 H 1.080602 2.859968 3.521817 4.816879 5.830560 34 H 4.312291 2.637345 1.925018 2.510560 3.102111 35 H 4.890788 2.755432 2.167086 1.092521 2.155600 36 H 8.137332 5.728389 5.870716 4.953824 5.686784 37 H 8.555205 6.479437 6.781940 6.302901 7.068882 38 H 10.013931 8.261044 8.516909 8.265688 8.884553 39 H 8.574136 7.251015 6.928491 7.068244 7.214725 40 H 6.824571 5.132240 4.629188 4.609152 4.786226 41 H 3.866271 3.800725 2.722467 3.871716 3.835262 42 H 5.366256 6.104462 5.432528 6.186607 6.103306 43 H 4.921758 5.064278 4.697786 5.102219 5.381315 44 H 2.748692 1.090823 2.189078 2.815703 4.233319 45 H 3.312151 1.090551 2.180854 2.756620 4.192750 46 H 5.999129 4.214092 2.776109 2.167617 1.091814 47 H 6.795988 4.718346 3.511374 2.173254 1.092586 48 H 5.799680 4.243674 2.823015 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432102 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736591 6.614950 5.704189 0.000000 20 C 3.596191 2.537573 1.474788 4.229501 0.000000 21 C 4.717046 3.035907 2.503715 3.720472 1.399704 22 C 5.972914 4.412312 3.775664 2.453975 2.420679 23 C 6.317337 5.203703 4.268155 1.436047 2.793456 24 C 5.537443 4.938047 3.764284 2.455229 2.420246 25 C 4.154595 3.755562 2.486371 3.722113 1.399242 26 C 3.866634 6.242932 5.753666 10.278352 6.758721 27 C 4.884783 7.246042 6.565728 10.526875 7.380043 28 C 6.140776 8.539151 7.919684 11.864994 8.761952 29 C 6.585644 8.989614 8.556581 12.904617 9.549836 30 C 5.872356 8.207751 7.956095 12.711715 9.085131 31 C 4.525006 6.841363 6.597611 11.465444 7.750613 32 H 6.780046 7.966922 7.062579 8.829079 7.132845 33 H 5.700970 7.616068 7.188853 11.217112 8.037728 34 H 2.481469 4.224682 3.204928 7.087605 3.796207 35 H 2.119682 4.264087 4.328120 9.794128 5.699114 36 H 3.490839 1.079675 2.207519 6.609674 2.938112 37 H 4.822420 2.754805 2.728487 4.585928 2.160049 38 H 6.860750 5.079423 4.649799 2.673078 3.404079 39 H 6.179342 5.874710 4.633345 2.675293 3.403526 40 H 3.775070 4.020375 2.684435 4.596283 2.149502 41 H 4.907963 7.152627 6.297686 9.772834 6.925321 42 H 7.651332 10.057695 9.634828 13.924554 10.622265 43 H 6.514093 8.762499 8.651955 13.599485 9.855860 44 H 3.363582 5.099446 4.955977 9.799505 6.064728 45 H 2.570043 3.919282 3.501414 8.039284 4.420384 46 H 2.772232 4.812539 4.206995 8.592338 5.106170 47 H 2.698700 4.503851 4.416048 9.461342 5.608297 48 H 3.440158 5.718020 5.414200 10.252357 6.540114 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012320 9.052148 9.014328 7.922948 6.718136 27 C 8.692140 9.598383 9.362299 8.159024 7.080265 28 C 10.075370 10.982272 10.724410 9.501515 8.446426 29 C 10.825144 11.831701 11.701248 10.534209 9.397811 30 C 10.295006 11.401544 11.433215 10.360134 9.134954 31 C 8.937165 10.067622 10.158361 9.135157 7.878180 32 H 7.880263 8.311974 8.045021 7.305332 6.819413 33 H 9.037152 9.991940 10.050055 9.160600 8.115542 34 H 5.110734 5.994693 5.835192 4.726588 3.549392 35 H 6.792855 8.061735 8.388443 7.536654 6.163746 36 H 2.942333 4.260799 5.270693 5.277378 4.277877 37 H 1.084641 2.134104 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155577 3.405552 3.871895 39 H 3.871037 3.405686 2.155060 1.084010 2.148114 40 H 3.393801 3.871540 3.392019 2.143661 1.083587 41 H 8.256300 9.047666 8.679535 7.423679 6.446618 42 H 11.903497 12.899102 12.741073 11.554626 10.439837 43 H 11.018191 12.176885 12.292374 11.266042 10.008235 44 H 7.000135 8.154196 8.478723 7.726780 6.501459 45 H 5.336870 6.428485 6.730389 6.030555 4.854778 46 H 6.465601 7.451416 7.320998 6.159094 4.928285 47 H 6.815394 7.970531 8.111112 7.135626 5.820560 48 H 7.845757 8.947501 8.940181 7.825661 6.543601 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428309 1.385236 0.000000 30 C 2.442497 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384111 32 H 5.588985 5.528963 6.322432 7.096253 7.144148 33 H 3.023809 3.480645 3.855732 3.864066 3.446795 34 H 3.197693 3.607133 4.991969 5.875993 5.636103 35 H 2.754816 4.036839 4.995654 5.051030 4.095070 36 H 7.296095 8.320879 9.608736 10.028317 9.201668 37 H 8.305296 9.125389 10.493539 11.128362 10.474029 38 H 10.022495 10.613274 11.997761 12.816792 12.340958 39 H 8.154269 8.206775 9.497264 10.623191 10.590215 40 H 5.914935 6.162805 7.507640 8.508330 8.336467 41 H 2.145051 1.081632 2.146789 3.402988 3.867632 42 H 3.906949 3.403544 2.146328 1.083171 2.163020 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742126 3.978638 4.912120 4.969505 4.043587 45 H 3.460851 4.470142 5.690296 6.118081 5.425901 46 H 3.332967 3.680909 4.777384 5.484322 5.256260 47 H 4.013250 4.746122 5.673331 5.998714 5.435550 48 H 2.670734 3.206782 3.962172 4.280356 3.887636 31 32 33 34 35 31 C 0.000000 32 H 6.439375 0.000000 33 H 2.994043 4.160185 0.000000 34 H 4.436749 4.953818 4.880520 0.000000 35 H 2.819279 7.125997 4.743051 3.509942 0.000000 36 H 7.837995 8.775793 8.548776 5.263601 5.209434 37 H 9.094841 8.332768 9.212014 5.639281 6.803576 38 H 10.992845 9.053445 10.825981 7.014368 8.929207 39 H 9.440694 7.361175 9.436597 5.011219 8.075684 40 H 7.137052 6.476465 7.538132 2.776250 5.624049 41 H 3.366582 5.174928 4.046731 3.163916 4.519895 42 H 3.386850 7.860357 4.626229 6.928846 6.059025 43 H 2.134960 7.939563 3.984788 6.557968 4.567201 44 H 2.809867 5.157834 2.720556 3.624608 2.575037 45 H 4.109252 4.588651 3.807005 2.528589 3.066313 46 H 4.263256 7.366525 6.151101 2.671078 3.060888 47 H 4.439932 8.572603 6.761850 3.919007 2.516868 48 H 3.085728 7.837862 5.633262 3.762632 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338269 0.000000 38 H 4.727924 2.459893 0.000000 39 H 6.287890 4.955361 4.299527 0.000000 40 H 4.742976 4.295669 4.955473 2.474568 0.000000 41 H 8.228338 8.801303 10.084831 7.368886 5.484655 42 H 11.092418 12.211503 13.888537 11.603277 9.530806 43 H 9.706855 11.113045 13.084255 11.548897 9.251665 44 H 5.989975 6.998936 8.950057 8.253419 6.082976 45 H 4.825370 5.436145 7.239986 6.608420 4.563986 46 H 5.823909 6.904140 8.479674 6.379489 4.038198 47 H 5.396307 7.008742 8.906524 7.545369 5.146792 48 H 6.716045 8.127192 9.938981 8.087287 5.699813 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460334 5.965961 4.524030 0.000000 45 H 4.538969 7.172952 6.080329 1.773376 0.000000 46 H 3.519522 6.445637 6.091333 4.761687 4.401837 47 H 4.914022 6.919836 6.017107 4.919059 4.847793 48 H 3.562771 5.182942 4.587422 4.429216 4.751767 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327635 0.0729494 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5802222801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5377715049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000020 -0.000009 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 5.77D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3613 3365. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1335 709. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000169 0.000000786 0.000000131 2 9 0.000000353 0.000000839 0.000000562 3 9 -0.000000137 0.000000824 -0.000000082 4 8 0.000000051 -0.000000349 0.000001003 5 7 0.000001465 0.000000625 0.000000440 6 7 0.000000544 -0.000000238 0.000000953 7 7 0.000000137 0.000000110 0.000000741 8 7 -0.000000256 -0.000000086 0.000000089 9 7 0.000000644 -0.000002150 -0.000000707 10 6 0.000000203 -0.000001229 0.000000113 11 6 0.000000888 0.000000238 0.000000733 12 6 0.000000205 -0.000000053 0.000000232 13 6 -0.000000547 0.000000205 0.000000334 14 6 -0.000001056 0.000000100 0.000000111 15 6 -0.000000410 0.000001205 -0.000000086 16 6 -0.000000154 0.000000211 0.000000136 17 6 0.000000092 -0.000000299 -0.000000579 18 6 0.000000246 -0.000000275 -0.000000083 19 6 -0.000001513 -0.000001609 -0.000001972 20 6 -0.000000067 -0.000000498 -0.000000172 21 6 -0.000000247 -0.000001072 -0.000000514 22 6 -0.000000227 -0.000000906 -0.000000347 23 6 0.000000499 -0.000001503 -0.000000734 24 6 -0.000000273 -0.000001143 -0.000001179 25 6 0.000000338 -0.000000783 -0.000000595 26 6 -0.000000114 0.000000714 0.000000594 27 6 0.000000539 0.000000516 -0.000000347 28 6 -0.000000185 0.000000822 0.000000547 29 6 -0.000000330 0.000001338 0.000000281 30 6 0.000000238 0.000001307 0.000000491 31 6 -0.000000366 0.000001252 0.000000682 32 1 0.000000657 -0.000000775 0.000000323 33 1 0.000000556 0.000000264 0.000000826 34 1 -0.000000096 0.000000317 -0.000000921 35 1 -0.000000077 0.000000425 0.000000412 36 1 0.000000096 -0.000000337 -0.000000264 37 1 0.000000356 -0.000001098 -0.000000213 38 1 -0.000000049 -0.000001493 -0.000000517 39 1 -0.000000365 -0.000001242 -0.000001196 40 1 -0.000000322 -0.000000707 -0.000000356 41 1 -0.000000388 0.000000375 -0.000000149 42 1 -0.000000210 0.000001359 0.000000540 43 1 0.000000088 0.000001455 0.000000778 44 1 0.000000272 0.000000258 0.000000612 45 1 0.000000370 -0.000000020 0.000000347 46 1 -0.000000462 0.000000302 -0.000000418 47 1 -0.000000345 0.000001054 -0.000000277 48 1 -0.000000473 0.000000965 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002150 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000925 RMS 0.000000204 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 DE= -1.38D-09 DEPred=-1.45D-09 R= 9.52D-01 Trust test= 9.52D-01 RLast= 3.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 ITU= -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00005 0.00201 0.00277 0.00353 0.00516 Eigenvalues --- 0.00588 0.00747 0.00961 0.01161 0.01430 Eigenvalues --- 0.01555 0.01639 0.01828 0.01861 0.01937 Eigenvalues --- 0.01940 0.02054 0.02084 0.02119 0.02145 Eigenvalues --- 0.02175 0.02179 0.02224 0.02236 0.02327 Eigenvalues --- 0.02343 0.02382 0.02443 0.02598 0.02651 Eigenvalues --- 0.02911 0.03055 0.03464 0.03998 0.04278 Eigenvalues --- 0.04338 0.04758 0.04862 0.05396 0.05475 Eigenvalues --- 0.05609 0.05695 0.05884 0.06631 0.06925 Eigenvalues --- 0.07656 0.08018 0.08216 0.08933 0.10691 Eigenvalues --- 0.12385 0.13071 0.13279 0.13517 0.14051 Eigenvalues --- 0.14900 0.14996 0.15267 0.15362 0.15530 Eigenvalues --- 0.15647 0.15728 0.16010 0.16272 0.16905 Eigenvalues --- 0.18108 0.18318 0.18654 0.18961 0.19660 Eigenvalues --- 0.20520 0.21020 0.21209 0.21583 0.22035 Eigenvalues --- 0.22204 0.22826 0.23235 0.23526 0.23889 Eigenvalues --- 0.24295 0.24688 0.26046 0.26694 0.27230 Eigenvalues --- 0.28093 0.28284 0.29432 0.30033 0.31182 Eigenvalues --- 0.31529 0.32482 0.33533 0.33952 0.34057 Eigenvalues --- 0.34333 0.34498 0.34675 0.34992 0.35273 Eigenvalues --- 0.35427 0.35467 0.35625 0.35718 0.35822 Eigenvalues --- 0.35846 0.36201 0.36478 0.36628 0.36902 Eigenvalues --- 0.37647 0.38051 0.38587 0.39582 0.40556 Eigenvalues --- 0.42028 0.43850 0.43980 0.44555 0.45014 Eigenvalues --- 0.45716 0.46415 0.47487 0.47724 0.47998 Eigenvalues --- 0.48705 0.49639 0.50483 0.50923 0.51534 Eigenvalues --- 0.52637 0.52871 0.53714 0.54466 0.58630 Eigenvalues --- 0.60704 0.64371 1.25142 Eigenvalue 1 is 5.36D-05 Eigenvector: D31 D30 D34 D33 D32 1 -0.25790 -0.24191 -0.22408 -0.20809 -0.20290 D63 D16 D35 D13 D89 1 0.19423 -0.18408 -0.16908 -0.16574 0.16501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 151 150 149 148 147 RFO step: Lambda=-2.47321452D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.21627 -0.00025 0.15717 1.00782 0.05152 Iteration 1 RMS(Cart)= 0.00005776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00001 0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 -0.00001 0.00000 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 -0.00001 -0.00001 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00001 0.00001 2.04205 R18 2.93601 0.00000 0.00000 -0.00001 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 -0.00001 0.00000 2.95600 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00001 0.00001 2.78695 R32 2.71374 0.00000 0.00000 -0.00001 -0.00001 2.71372 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 -0.00001 0.00000 2.64414 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00001 0.00001 2.63339 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 -0.00001 -0.00001 2.61771 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 -0.00001 -0.00001 2.04689 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 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0.00000 3.13316 D105 -0.02554 0.00000 0.00000 -0.00002 -0.00003 -0.02556 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 -0.00001 -0.00001 -0.00001 -3.13268 D108 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00184 D109 3.14048 0.00000 0.00000 0.00001 0.00002 3.14050 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00001 0.00001 0.00825 D112 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 -0.00001 -0.00001 -3.14112 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00002 0.00002 3.13889 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00001 0.00002 3.14132 D119 -3.13983 0.00000 0.00000 -0.00001 -0.00002 -3.13985 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00001 0.00001 0.00002 3.13227 D122 0.00124 0.00000 0.00000 -0.00001 -0.00001 0.00123 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 -0.00002 -0.00002 -3.13971 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-9.263178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989295 7.925888 6.668433 2 9 0 -2.028080 10.802609 2.837262 3 9 0 2.391007 9.503371 -0.018463 4 8 0 1.075300 8.397811 4.446899 5 7 0 1.120158 11.156014 5.091870 6 7 0 2.129734 10.893193 5.951739 7 7 0 2.734230 12.507150 4.486012 8 7 0 -0.506313 7.357957 6.483810 9 7 0 3.780777 4.283873 11.991820 10 6 0 3.069053 11.727947 5.548489 11 6 0 1.502143 12.113150 4.226236 12 6 0 -0.106736 10.393195 5.136818 13 6 0 -0.065856 9.168231 4.181999 14 6 0 -1.361381 8.310766 4.364318 15 6 0 -1.360457 7.093220 3.428872 16 6 0 -1.492531 7.854232 5.793685 17 6 0 -2.206032 7.240181 8.036220 18 6 0 -0.887196 7.011819 7.763664 19 6 0 2.993725 4.748828 11.278643 20 6 0 0.112515 6.436706 8.682811 21 6 0 -0.104893 6.412657 10.065317 22 6 0 0.834193 5.857690 10.919684 23 6 0 2.016750 5.323096 10.396628 24 6 0 2.249655 5.351349 9.017799 25 6 0 1.301613 5.905131 8.171589 26 6 0 0.050703 9.656787 2.740798 27 6 0 1.176447 9.341438 1.982392 28 6 0 1.295278 9.822036 0.688287 29 6 0 0.327020 10.619304 0.100317 30 6 0 -0.801649 10.940782 0.845900 31 6 0 -0.918389 10.458478 2.137999 32 1 0 4.028747 11.781326 6.042146 33 1 0 0.858329 12.485098 3.442102 34 1 0 0.938891 7.978461 5.313649 35 1 0 -2.220452 8.942550 4.126728 36 1 0 -2.753939 7.027346 8.941865 37 1 0 -1.006034 6.846954 10.484575 38 1 0 0.661408 5.844315 11.989702 39 1 0 3.168018 4.938915 8.615822 40 1 0 1.476366 5.924413 7.102361 41 1 0 1.956644 8.728661 2.413348 42 1 0 0.456176 10.978435 -0.913388 43 1 0 -1.590956 11.560764 0.437803 44 1 0 -0.943677 11.046121 4.885591 45 1 0 -0.221463 10.056418 6.167701 46 1 0 -0.473945 6.482384 3.610637 47 1 0 -2.250563 6.482283 3.596823 48 1 0 -1.354404 7.413673 2.384647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886443 0.000000 3 F 8.726436 5.419550 0.000000 4 O 4.656056 4.243224 4.784643 0.000000 5 N 5.459567 3.888388 5.519220 2.832963 0.000000 6 N 5.960118 5.195728 6.135404 3.098921 1.351922 7 N 7.649161 5.320098 5.425015 4.431732 2.190402 8 N 2.553788 5.242015 7.434839 2.780612 4.359833 9 N 9.350754 12.650798 13.168960 9.009436 10.095272 10 C 7.239717 5.847031 6.033194 4.034645 2.081778 11 C 6.608366 4.013632 5.061472 3.746282 1.345861 12 C 4.091772 3.024424 5.797192 2.419660 1.445400 13 C 4.033890 2.886145 4.877743 1.402125 2.487121 14 C 2.847311 2.997611 5.891646 2.439633 3.844840 15 C 3.720377 3.815140 5.636172 2.944698 5.042351 16 C 1.735115 4.209534 7.182102 2.950095 4.268542 17 C 1.718877 6.304897 9.546346 4.999047 5.921696 18 C 2.540448 6.319900 8.804314 4.095521 5.323749 19 C 8.194161 11.537925 12.271656 7.979233 9.101563 20 C 3.987055 7.603532 9.503059 4.766113 6.015153 21 C 4.706215 8.672664 10.838111 6.074563 6.981072 22 C 6.080267 9.897999 11.634334 6.957535 7.881461 23 C 6.762725 10.174956 11.228931 6.763097 7.935192 24 C 6.292406 9.285166 9.945517 5.617221 7.098086 25 C 4.975423 7.970395 9.011718 4.487537 6.090104 26 C 5.259650 2.375616 3.621337 2.354910 2.986462 27 C 6.427765 3.624199 2.346231 2.640920 3.600654 28 C 7.597045 4.077294 1.342262 4.025415 4.604531 29 C 7.835342 3.615379 2.349353 4.938393 5.082590 30 C 6.912111 2.342808 3.606429 4.791329 4.665611 31 C 5.588157 1.356027 4.063824 3.681326 3.656170 32 H 8.031784 6.922018 6.678492 4.766114 3.123128 33 H 6.782316 3.395285 4.818227 4.214571 2.134655 34 H 4.155580 4.786567 5.732837 0.972481 3.190437 35 H 2.843411 2.271464 6.225969 3.355776 4.121965 36 H 2.455863 7.214268 10.624907 6.061845 6.846677 37 H 4.434001 8.670247 11.353865 6.571959 7.222877 38 H 6.780596 10.751055 12.671868 7.974053 8.718067 39 H 7.115254 9.735199 9.797391 5.807181 7.433995 40 H 4.912874 7.366750 8.021948 3.651032 5.615924 41 H 6.573622 4.512094 2.588929 2.240883 3.710287 42 H 8.869799 4.502202 2.592350 5.981272 6.044463 43 H 7.347681 2.554071 4.505228 5.760732 5.401324 44 H 4.135085 2.330425 6.127801 3.358909 2.077028 45 H 3.528567 3.861670 6.737914 2.719142 2.041193 46 H 4.214357 4.655941 5.523105 2.601606 5.155388 47 H 3.473401 4.392225 6.613731 3.931061 5.953208 48 H 4.613682 3.484765 4.916287 3.335397 5.240003 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441818 6.403633 0.000000 9 N 9.104485 11.182786 7.626749 0.000000 10 C 1.319752 1.359456 5.723188 9.871034 0.000000 11 C 2.204433 1.319378 5.634039 11.260286 2.086130 12 C 2.432261 3.600478 3.344656 9.971341 3.469390 13 C 3.305766 4.368213 2.961323 9.982327 4.271661 14 C 4.623496 5.865021 2.476133 10.041735 5.719101 15 C 5.743352 6.869836 3.183126 10.375394 6.752335 16 C 4.730863 6.420682 1.301994 8.886626 5.989477 17 C 6.040565 8.046808 2.304971 7.760697 7.359033 18 C 5.239275 7.352305 1.379459 6.863597 6.542229 19 C 8.177751 10.314977 6.484461 1.159420 9.030418 20 C 5.602517 7.831781 2.463180 5.388913 6.823659 21 C 6.479992 8.736825 3.725844 4.831311 7.663418 22 C 7.191328 9.445507 4.870804 3.508380 8.264639 23 C 7.127117 9.330638 5.081009 2.595460 8.101476 24 C 6.334600 8.483950 4.247698 3.511216 7.305377 25 C 5.522163 7.695618 2.868431 4.834139 6.626439 26 C 4.020101 4.286218 4.427757 11.329743 4.613379 27 C 4.367198 4.326262 5.198908 11.513043 4.689822 28 C 5.435772 4.868587 6.550230 12.830386 5.513650 29 C 6.128942 5.347237 7.216635 13.909492 6.199226 30 C 5.887688 5.310967 6.686546 13.767520 6.141360 31 C 4.901494 4.801234 5.354355 12.542157 5.398396 32 H 2.098381 2.150384 6.350436 9.574545 1.080537 33 H 3.232477 2.146913 6.115702 12.202396 3.146020 34 H 3.212620 4.941382 1.960336 8.143971 4.318725 35 H 5.104879 6.114273 3.317386 10.935159 6.144811 36 H 6.909116 8.944433 3.347112 7.715659 8.216927 37 H 6.837521 9.055946 4.064107 5.635134 8.049557 38 H 8.006507 10.246723 5.828338 3.487900 9.050034 39 H 6.605210 8.632594 4.888552 3.493125 7.450455 40 H 5.141945 7.194438 2.523622 5.648760 6.215479 41 H 4.151551 4.379219 4.951126 10.715910 4.479093 42 H 7.066685 6.056404 8.291731 14.913569 7.010332 43 H 6.685258 5.999239 7.442731 14.673240 6.918290 44 H 3.256672 3.977596 4.043284 10.887927 4.123872 45 H 2.504986 4.191692 2.731805 9.124722 3.742315 46 H 5.631620 6.881605 3.003797 9.652996 6.619972 47 H 6.647463 7.870060 3.484811 10.568163 7.721677 48 H 6.080331 6.861208 4.186348 11.334175 6.941889 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336633 1.553668 0.000000 14 C 4.762032 2.550960 1.564248 0.000000 15 C 5.833520 3.921573 2.559075 1.535409 0.000000 16 C 5.437218 2.966182 2.521810 1.506224 2.487754 17 C 7.211959 4.770228 4.811730 3.916944 4.686603 18 C 6.651760 4.352372 4.260638 3.669832 4.361309 19 C 10.305071 8.899087 8.902500 8.914159 9.277606 20 C 7.349431 5.317513 5.267860 4.932935 5.495865 21 C 8.317034 6.335203 6.496779 6.138645 6.788372 22 C 9.185814 7.409298 7.560832 7.335595 7.902866 23 C 9.189308 7.607937 7.598942 7.531713 7.942826 24 C 8.321046 6.784896 6.581424 6.591860 6.877727 25 C 7.358364 5.597857 5.332412 5.232010 5.567004 26 C 3.216663 2.511572 1.526215 2.538024 3.006109 27 C 3.580964 3.564149 2.532112 3.629935 3.685467 28 C 4.220080 4.699074 3.806070 4.780688 4.691500 29 C 4.542653 5.060199 4.349723 5.134370 5.134212 30 C 4.255417 4.381180 3.848752 4.428268 4.667735 31 C 3.599673 3.107403 2.563101 3.124965 3.631355 32 H 3.129116 4.455193 5.201363 6.626716 7.605988 33 H 1.080605 2.859977 3.521813 4.816911 5.830569 34 H 4.312235 2.637337 1.925020 2.510559 3.102102 35 H 4.890840 2.755440 2.167089 1.092522 2.155602 36 H 8.137369 5.728438 5.870732 4.953818 5.686758 37 H 8.555149 6.479434 6.781941 6.302901 7.068890 38 H 10.013817 8.261015 8.516898 8.265684 8.884565 39 H 8.573986 7.250976 6.928480 7.068247 7.214746 40 H 6.824457 5.132211 4.629181 4.609161 4.786251 41 H 3.866251 3.800724 2.722472 3.871719 3.835246 42 H 5.366318 6.104455 5.432525 6.186611 6.103300 43 H 4.921851 5.064273 4.697781 5.102226 5.381317 44 H 2.748697 1.090824 2.189082 2.815736 4.233340 45 H 3.312136 1.090551 2.180849 2.756611 4.192736 46 H 5.999117 4.214085 2.776107 2.167616 1.091816 47 H 6.796000 4.718348 3.511367 2.173257 1.092584 48 H 5.799689 4.243663 2.822997 2.173460 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226411 1.365930 0.000000 19 C 7.736588 6.614954 5.704188 0.000000 20 C 3.596193 2.537580 1.474791 4.229497 0.000000 21 C 4.717045 3.035920 2.503717 3.720473 1.399703 22 C 5.972914 4.412325 3.775667 2.453977 2.420678 23 C 6.317340 5.203713 4.268160 1.436041 2.793458 24 C 5.537445 4.938049 3.764286 2.455216 2.420245 25 C 4.154595 3.755563 2.486372 3.722105 1.399241 26 C 3.866638 6.242942 5.753667 10.278338 6.758717 27 C 4.884790 7.246052 6.565733 10.526863 7.380043 28 C 6.140783 8.539160 7.919688 11.864982 8.761951 29 C 6.585653 8.989626 8.556585 12.904603 9.549835 30 C 5.872366 8.207767 7.956100 12.711699 9.085129 31 C 4.525016 6.841379 6.597616 11.465431 7.750611 32 H 6.779993 7.966856 7.062458 8.828827 7.132667 33 H 5.700999 7.616126 7.188847 11.217003 8.037680 34 H 2.481467 4.224688 3.204927 7.087596 3.796202 35 H 2.119682 4.264082 4.328117 9.794123 5.699113 36 H 3.490835 1.079673 2.207516 6.609676 2.938116 37 H 4.822421 2.754826 2.728491 4.585930 2.160049 38 H 6.860747 5.079436 4.649800 2.673088 3.404077 39 H 6.179340 5.874706 4.633343 2.675281 3.403522 40 H 3.775074 4.020372 2.684436 4.596271 2.149501 41 H 4.907963 7.152631 6.297686 9.772822 6.925318 42 H 7.651335 10.057702 9.634828 13.924539 10.622261 43 H 6.514102 8.762516 8.651960 13.599470 9.855858 44 H 3.363633 5.099527 4.956015 9.799497 6.064744 45 H 2.570044 3.919320 3.501411 8.039258 4.420365 46 H 2.772216 4.812501 4.206983 8.592338 5.106169 47 H 2.698715 4.503847 4.416078 9.461384 5.608341 48 H 3.440162 5.718011 5.414203 10.252356 6.540121 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407962 1.399221 0.000000 24 C 2.787035 2.424269 1.398647 0.000000 25 C 2.412892 2.787967 2.408524 1.386193 0.000000 26 C 8.012313 9.052137 9.014319 7.922937 6.718124 27 C 8.692138 9.598377 9.362294 8.159016 7.080256 28 C 10.075367 10.982264 10.724405 9.501508 8.446419 29 C 10.825140 11.831691 11.701241 10.534200 9.397803 30 C 10.295001 11.401533 11.433205 10.360124 9.134945 31 C 8.937159 10.067611 10.158354 9.135148 7.878172 32 H 7.880069 8.311740 8.044773 7.305086 6.819198 33 H 9.037107 9.991864 10.049957 9.160489 8.115449 34 H 5.110731 5.994686 5.835188 4.726579 3.549378 35 H 6.792848 8.061729 8.388443 7.536655 6.163746 36 H 2.942351 4.260817 5.270700 5.277375 4.277873 37 H 1.084641 2.134104 3.386311 3.871405 3.400320 38 H 2.147903 1.083961 2.155575 3.405547 3.871892 39 H 3.871033 3.405682 2.155060 1.084010 2.148112 40 H 3.393798 3.871536 3.392019 2.143661 1.083586 41 H 8.256296 9.047658 8.679530 7.423669 6.446605 42 H 11.903491 12.899090 12.741064 11.554616 10.439827 43 H 11.018185 12.176873 12.292365 11.266031 10.008226 44 H 7.000150 8.154197 8.478719 7.726768 6.501453 45 H 5.336852 6.428458 6.730361 6.030519 4.854741 46 H 6.465597 7.451418 7.321010 6.159110 4.928296 47 H 6.815436 7.970580 8.111167 7.135682 5.820614 48 H 7.845763 8.947509 8.940192 7.825672 6.543609 26 27 28 29 30 26 C 0.000000 27 C 1.393530 0.000000 28 C 2.406050 1.385569 0.000000 29 C 2.823992 2.428307 1.385233 0.000000 30 C 2.442496 2.786105 2.381919 1.390372 0.000000 31 C 1.394710 2.379145 2.721589 2.393545 1.384112 32 H 5.589043 5.529039 6.322537 7.096366 7.144244 33 H 3.023811 3.480596 3.855687 3.864065 3.446840 34 H 3.197690 3.607134 4.991969 5.875991 5.636099 35 H 2.754829 4.036857 4.995671 5.051050 4.095091 36 H 7.296108 8.320890 9.608746 10.028332 9.201688 37 H 8.305296 9.125393 10.493541 11.128364 10.474028 38 H 10.022481 10.613265 11.997751 12.816779 12.340942 39 H 8.154255 8.206763 9.497254 10.623178 10.590201 40 H 5.914927 6.162799 7.507636 8.508327 8.336463 41 H 2.145053 1.081632 2.146791 3.402987 3.867629 42 H 3.906948 3.403541 2.146326 1.083169 2.163015 43 H 3.409392 3.869067 3.378796 2.163070 1.083478 44 H 2.742112 3.978623 4.912094 4.969476 4.043560 45 H 3.460845 4.470141 5.690292 6.118074 5.425891 46 H 3.332973 3.680919 4.777401 5.484342 5.256280 47 H 4.013237 4.746109 5.673316 5.998702 5.435544 48 H 2.670717 3.206757 3.962154 4.280353 3.887645 31 32 33 34 35 31 C 0.000000 32 H 6.439444 0.000000 33 H 2.994094 4.160177 0.000000 34 H 4.436748 4.953756 4.880467 0.000000 35 H 2.819299 7.126006 4.743126 3.509943 0.000000 36 H 7.838016 8.775735 8.548855 5.263607 5.209430 37 H 9.094840 8.332600 9.212000 5.639283 6.803570 38 H 10.992830 9.053203 10.825906 7.014360 8.929196 39 H 9.440683 7.360927 9.436467 5.011206 8.075684 40 H 7.137051 6.476274 7.538040 2.776235 5.624057 41 H 3.366586 5.174993 4.046659 3.163917 4.519906 42 H 3.386850 7.860494 4.626236 6.928842 6.059037 43 H 2.134958 7.939670 3.984872 6.557964 4.567217 44 H 2.809844 5.157824 2.720577 3.624615 2.575080 45 H 4.109241 4.588611 3.807010 2.528583 3.066306 46 H 4.263276 7.366496 6.151092 2.671068 3.060891 47 H 4.439930 8.572584 6.761873 3.919013 2.516867 48 H 3.085739 7.837858 5.633272 3.762611 2.474339 36 37 38 39 40 36 H 0.000000 37 H 2.338305 0.000000 38 H 4.727946 2.459889 0.000000 39 H 6.287879 4.955357 4.299524 0.000000 40 H 4.742965 4.295668 4.955469 2.474562 0.000000 41 H 8.228341 8.801306 10.084822 7.368872 5.484643 42 H 11.092428 12.211501 13.888522 11.603264 9.530801 43 H 9.706877 11.113045 13.084238 11.548883 9.251662 44 H 5.990071 6.998965 8.950054 8.253401 6.082974 45 H 4.825422 5.436139 7.239956 6.608382 4.563954 46 H 5.823859 6.904133 8.479674 6.379504 4.038215 47 H 5.396291 7.008778 8.906571 7.545420 5.146846 48 H 6.716030 8.127200 9.938987 8.087291 5.699823 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950662 2.521026 0.000000 44 H 4.460322 5.965931 4.524008 0.000000 45 H 4.538971 7.172945 6.080321 1.773390 0.000000 46 H 3.519521 6.445650 6.091349 4.761707 4.401823 47 H 4.914002 6.919813 6.017097 4.919095 4.847794 48 H 3.562731 5.182930 4.587431 4.429233 4.751754 46 47 48 46 H 0.000000 47 H 1.776672 0.000000 48 H 1.773573 1.771993 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327623 0.0729501 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5812725745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5388219020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000038 -0.000008 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 6.66D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3675 3674. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3675 3674. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000001420 0.000001125 0.000000325 2 9 0.000001419 0.000001565 -0.000000506 3 9 0.000001193 0.000000968 -0.000000435 4 8 -0.000001511 0.000000122 -0.000001063 5 7 0.000000301 0.000002365 -0.000003866 6 7 0.000000288 -0.000000434 0.000002743 7 7 -0.000000313 0.000000634 -0.000000168 8 7 0.000003761 0.000001046 0.000001297 9 7 -0.000001428 -0.000002056 -0.000002290 10 6 0.000003629 -0.000000796 -0.000000814 11 6 -0.000001340 0.000000103 -0.000001521 12 6 0.000001098 0.000001406 0.000002999 13 6 0.000003606 -0.000000792 0.000001839 14 6 -0.000001186 0.000000803 -0.000001574 15 6 0.000000982 -0.000001770 -0.000001763 16 6 -0.000002386 0.000000163 -0.000001452 17 6 0.000003214 -0.000000281 0.000000000 18 6 -0.000001505 -0.000003044 0.000000007 19 6 0.000003241 -0.000001466 0.000003234 20 6 -0.000001919 0.000001380 -0.000002030 21 6 0.000000874 -0.000000852 0.000001252 22 6 -0.000002854 -0.000000639 0.000000790 23 6 -0.000000775 -0.000001556 -0.000004423 24 6 -0.000001050 -0.000001412 -0.000004648 25 6 0.000001264 -0.000002714 0.000000603 26 6 0.000001855 0.000002398 -0.000002929 27 6 -0.000004058 0.000001557 0.000003425 28 6 0.000001400 -0.000001439 0.000000828 29 6 -0.000003431 0.000002014 0.000001563 30 6 -0.000002157 0.000001855 0.000001374 31 6 0.000001475 -0.000001706 0.000000174 32 1 0.000001674 -0.000001254 0.000002453 33 1 0.000000948 -0.000000416 0.000003109 34 1 -0.000000269 -0.000000058 0.000000483 35 1 0.000000910 0.000000096 0.000000322 36 1 -0.000000643 0.000000074 0.000001083 37 1 0.000000165 -0.000000823 -0.000000373 38 1 -0.000000203 -0.000001927 -0.000000248 39 1 -0.000000126 -0.000001017 -0.000000722 40 1 -0.000000005 -0.000000163 -0.000000951 41 1 0.000000030 0.000000197 -0.000000221 42 1 0.000000568 0.000002247 -0.000001059 43 1 0.000000354 0.000001906 0.000000728 44 1 0.000000607 -0.000001305 0.000001929 45 1 -0.000002894 -0.000000195 -0.000000083 46 1 -0.000001348 0.000001263 -0.000000470 47 1 -0.000001488 0.000000881 0.000000653 48 1 -0.000000544 0.000001946 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004648 RMS 0.000001700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003922 RMS 0.000000909 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 DE= 5.70D-10 DEPred=-9.26D-11 R=-6.15D+00 Trust test=-6.15D+00 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 ITU= 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00043 0.00195 0.00299 0.00407 0.00411 Eigenvalues --- 0.00558 0.00733 0.00988 0.01034 0.01492 Eigenvalues --- 0.01518 0.01672 0.01765 0.01870 0.01930 Eigenvalues --- 0.01950 0.02036 0.02101 0.02124 0.02155 Eigenvalues --- 0.02170 0.02187 0.02196 0.02228 0.02299 Eigenvalues --- 0.02316 0.02384 0.02528 0.02576 0.02681 Eigenvalues --- 0.02905 0.03147 0.03355 0.03875 0.04172 Eigenvalues --- 0.04358 0.04552 0.04787 0.05145 0.05431 Eigenvalues --- 0.05485 0.05631 0.05895 0.06448 0.06887 Eigenvalues --- 0.07631 0.08097 0.08339 0.08920 0.11120 Eigenvalues --- 0.12465 0.12873 0.13407 0.13904 0.14109 Eigenvalues --- 0.14815 0.15006 0.15286 0.15318 0.15527 Eigenvalues --- 0.15674 0.15809 0.16000 0.16209 0.16797 Eigenvalues --- 0.17346 0.18304 0.18833 0.18938 0.19650 Eigenvalues --- 0.20342 0.20897 0.21445 0.21531 0.22089 Eigenvalues --- 0.22164 0.22632 0.23199 0.23415 0.23947 Eigenvalues --- 0.24343 0.24679 0.26008 0.26379 0.26959 Eigenvalues --- 0.27734 0.28019 0.28838 0.30120 0.31276 Eigenvalues --- 0.32120 0.32430 0.32692 0.33688 0.34158 Eigenvalues --- 0.34447 0.34465 0.34844 0.35063 0.35091 Eigenvalues --- 0.35382 0.35470 0.35576 0.35688 0.35715 Eigenvalues --- 0.35971 0.36128 0.36271 0.36644 0.36665 Eigenvalues --- 0.37317 0.37594 0.38386 0.39296 0.40359 Eigenvalues --- 0.41901 0.42991 0.43776 0.44134 0.45061 Eigenvalues --- 0.45423 0.45940 0.47567 0.47657 0.48168 Eigenvalues --- 0.48482 0.49033 0.49819 0.50762 0.51050 Eigenvalues --- 0.51850 0.52853 0.53536 0.54618 0.58145 Eigenvalues --- 0.60407 0.65264 1.25620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 152 151 150 149 148 RFO step: Lambda=-4.27959256D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01602 0.08431 0.02252 0.13018 0.74697 Iteration 1 RMS(Cart)= 0.00004147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 -0.00001 0.00000 -0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00001 0.00000 0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46041 0.00000 0.00001 0.00000 0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04205 0.00000 -0.00001 0.00000 -0.00001 2.04204 R18 2.93601 0.00000 0.00001 0.00000 0.00001 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 -0.00001 0.00000 -0.00001 2.78694 R32 2.71372 0.00000 0.00001 0.00000 0.00001 2.71373 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64414 0.00000 0.00001 0.00000 0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63339 0.00000 -0.00001 0.00000 -0.00001 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00000 0.00001 0.00000 0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04689 0.00000 0.00001 0.00000 0.00001 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 -0.00001 0.00000 -0.00001 2.12208 A11 2.15016 0.00000 0.00001 0.00000 0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14410 0.00000 -0.00001 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85633 0.00000 0.00003 0.00000 0.00003 1.85636 A18 1.92898 0.00000 -0.00001 0.00000 -0.00001 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89846 0.00000 -0.00002 0.00000 -0.00002 1.89844 A21 1.91615 0.00000 0.00001 0.00000 0.00001 1.91615 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00001 1.86726 A24 1.91641 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92707 0.00000 -0.00001 0.00000 -0.00001 1.92706 A27 1.94247 0.00000 0.00001 0.00000 0.00001 1.94248 A28 1.92716 0.00000 -0.00001 0.00000 -0.00001 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92758 0.00000 -0.00001 0.00000 -0.00001 1.92757 A35 1.92815 0.00000 -0.00001 0.00000 -0.00001 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89524 0.00000 0.00001 0.00000 0.00001 1.89525 A38 1.89179 0.00000 0.00001 0.00000 0.00001 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00001 2.14244 A41 2.15626 0.00000 0.00000 0.00000 -0.00001 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11166 0.00000 0.00000 0.00000 -0.00001 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10086 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09228 0.00000 -0.00001 0.00000 -0.00001 2.09227 A58 2.09472 0.00000 0.00001 0.00000 0.00001 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00001 0.00000 0.00001 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14012 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10224 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 -0.00001 0.00000 -0.00001 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08473 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 -0.00001 0.00000 -0.00001 2.05101 A83 2.14738 0.00000 0.00001 0.00000 0.00001 2.14739 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14024 A85 3.14357 0.00000 0.00001 -0.00001 0.00000 3.14357 D1 -0.00049 0.00000 -0.00001 0.00000 -0.00001 -0.00050 D2 3.12893 0.00000 0.00001 0.00000 0.00001 3.12894 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11071 0.00000 -0.00001 0.00000 -0.00001 -3.11072 D5 1.21921 0.00000 0.00000 0.00001 0.00001 1.21922 D6 -0.89756 0.00000 0.00000 0.00001 0.00001 -0.89756 D7 -2.99646 0.00000 0.00001 0.00001 0.00001 -2.99645 D8 0.00642 0.00000 -0.00001 0.00000 -0.00001 0.00641 D9 3.08285 0.00000 -0.00002 -0.00001 -0.00003 3.08282 D10 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00808 D11 3.13786 0.00000 0.00002 0.00000 0.00002 3.13787 D12 -3.07709 0.00000 0.00002 0.00001 0.00003 -3.07706 D13 0.06885 0.00000 0.00003 0.00001 0.00005 0.06890 D14 -1.60384 0.00000 0.00001 0.00001 0.00002 -1.60382 D15 2.53729 0.00000 0.00002 0.00001 0.00003 2.53732 D16 0.49178 0.00000 0.00003 0.00001 0.00004 0.49182 D17 1.45816 0.00000 0.00000 -0.00001 -0.00001 1.45815 D18 -0.68390 0.00000 0.00001 0.00000 0.00000 -0.68390 D19 -2.72941 0.00000 0.00002 -0.00001 0.00001 -2.72940 D20 -0.00293 0.00000 0.00001 -0.00001 0.00001 -0.00292 D21 3.13186 0.00000 -0.00001 0.00000 -0.00001 3.13185 D22 -0.00169 0.00000 -0.00001 0.00001 0.00000 -0.00170 D23 -3.13636 0.00000 0.00001 0.00000 0.00002 -3.13635 D24 0.00578 0.00000 0.00000 0.00000 0.00000 0.00578 D25 -3.14037 0.00000 -0.00001 0.00000 -0.00002 -3.14038 D26 -0.00753 0.00000 0.00002 0.00000 0.00002 -0.00751 D27 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13684 D28 0.01439 0.00000 -0.00002 0.00000 -0.00002 0.01436 D29 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D30 0.92965 0.00000 0.00005 0.00000 0.00005 0.92970 D31 3.05413 0.00000 0.00005 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0.00001 0.00000 -2.85056 D69 -0.01446 0.00000 0.00002 0.00000 0.00002 -0.01445 D70 3.13941 0.00000 -0.00001 0.00000 -0.00001 3.13940 D71 3.10241 0.00000 0.00002 0.00000 0.00002 3.10243 D72 -0.02691 0.00000 0.00000 0.00000 0.00000 -0.02691 D73 2.83034 0.00000 0.00000 0.00000 0.00001 2.83034 D74 -0.31031 0.00000 0.00000 0.00000 0.00000 -0.31031 D75 -0.32409 0.00000 0.00002 0.00001 0.00003 -0.32406 D76 2.81844 0.00000 0.00002 0.00001 0.00003 2.81847 D77 3.12988 0.00000 0.00000 0.00000 0.00000 3.12989 D78 -0.03200 0.00000 0.00000 0.00000 0.00001 -0.03199 D79 -0.01265 0.00000 0.00001 0.00000 0.00001 -0.01264 D80 3.10865 0.00000 0.00001 0.00000 0.00001 3.10867 D81 -3.13347 0.00000 -0.00001 0.00000 -0.00001 -3.13349 D82 0.00278 0.00000 0.00001 0.00000 0.00001 0.00278 D83 0.00905 0.00000 -0.00002 0.00000 -0.00002 0.00903 D84 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13877 0.00000 0.00000 0.00000 0.00001 3.13878 D87 -3.11429 0.00000 0.00001 0.00000 0.00001 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13988 0.00000 -0.00003 0.00000 -0.00004 3.13985 D90 0.00183 0.00000 -0.00002 0.00000 -0.00002 0.00181 D91 0.00834 0.00000 -0.00003 0.00000 -0.00003 0.00830 D92 -3.12972 0.00000 -0.00002 0.00000 -0.00002 -3.12974 D93 3.13976 0.00000 0.00003 0.00000 0.00003 3.13979 D94 0.00054 0.00000 0.00001 0.00000 0.00001 0.00055 D95 -0.00538 0.00000 0.00001 0.00000 0.00001 -0.00536 D96 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D97 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00013 D98 -3.13635 0.00000 -0.00001 0.00000 -0.00001 -3.13637 D99 3.13908 0.00000 0.00002 0.00000 0.00002 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 -0.00001 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 -0.00001 0.00000 0.00000 0.02516 D103 0.00084 0.00000 0.00001 0.00000 0.00001 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02556 0.00000 0.00002 0.00000 0.00002 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13268 0.00000 0.00001 0.00000 0.00001 -3.13267 D108 -0.00184 0.00000 -0.00001 0.00000 -0.00001 -0.00185 D109 3.14050 0.00000 -0.00001 0.00000 -0.00002 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00825 0.00000 -0.00001 0.00000 -0.00001 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14112 0.00000 0.00001 0.00000 0.00001 -3.14111 D114 -0.00087 0.00000 -0.00001 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13889 0.00000 -0.00002 0.00000 -0.00002 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14132 0.00000 -0.00001 0.00000 -0.00002 3.14130 D119 -3.13985 0.00000 0.00001 0.00000 0.00002 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13227 0.00000 -0.00001 0.00000 -0.00002 3.13226 D122 0.00123 0.00000 0.00001 0.00000 0.00001 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13971 0.00000 0.00002 0.00000 0.00002 -3.13969 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.814752D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989284 7.925928 6.668455 2 9 0 -2.028058 10.802612 2.837268 3 9 0 2.391045 9.503381 -0.018429 4 8 0 1.075311 8.397802 4.446925 5 7 0 1.120146 11.156044 5.091853 6 7 0 2.129766 10.893239 5.951680 7 7 0 2.734177 12.507193 4.485911 8 7 0 -0.506311 7.357945 6.483813 9 7 0 3.780775 4.283901 11.991847 10 6 0 3.069061 11.727997 5.548377 11 6 0 1.502080 12.113179 4.226198 12 6 0 -0.106728 10.393193 5.136840 13 6 0 -0.065837 9.168226 4.182020 14 6 0 -1.361370 8.310766 4.364325 15 6 0 -1.360463 7.093219 3.428876 16 6 0 -1.492529 7.854234 5.793692 17 6 0 -2.206021 7.240204 8.036236 18 6 0 -0.887197 7.011806 7.763666 19 6 0 2.993720 4.748829 11.278656 20 6 0 0.112506 6.436680 8.682808 21 6 0 -0.104907 6.412623 10.065314 22 6 0 0.834173 5.857648 10.919681 23 6 0 2.016736 5.323064 10.396623 24 6 0 2.249642 5.351312 9.017793 25 6 0 1.301601 5.905093 8.171585 26 6 0 0.050723 9.656785 2.740816 27 6 0 1.176466 9.341436 1.982417 28 6 0 1.295304 9.822032 0.688311 29 6 0 0.327043 10.619301 0.100336 30 6 0 -0.801631 10.940776 0.845912 31 6 0 -0.918371 10.458468 2.138009 32 1 0 4.028772 11.781388 6.042005 33 1 0 0.858218 12.485122 3.442105 34 1 0 0.938890 7.978444 5.313672 35 1 0 -2.220433 8.942558 4.126732 36 1 0 -2.753928 7.027393 8.941888 37 1 0 -1.006050 6.846918 10.484571 38 1 0 0.661383 5.844261 11.989698 39 1 0 3.168011 4.938886 8.615820 40 1 0 1.476357 5.924384 7.102358 41 1 0 1.956665 8.728662 2.413376 42 1 0 0.456214 10.978443 -0.913367 43 1 0 -1.590931 11.560767 0.437817 44 1 0 -0.943692 11.046090 4.885623 45 1 0 -0.221454 10.056418 6.167724 46 1 0 -0.473951 6.482381 3.610623 47 1 0 -2.250572 6.482290 3.596846 48 1 0 -1.354430 7.413684 2.384654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886436 0.000000 3 F 8.726438 5.419546 0.000000 4 O 4.656049 4.243230 4.784647 0.000000 5 N 5.459555 3.888349 5.519191 2.832992 0.000000 6 N 5.960149 5.195698 6.135322 3.098931 1.351925 7 N 7.649150 5.320010 5.424915 4.431755 2.190403 8 N 2.553792 5.242016 7.434832 2.780601 4.359871 9 N 9.350752 12.650788 13.168943 9.009415 10.095306 10 C 7.239741 5.846971 6.033072 4.034655 2.081781 11 C 6.608331 4.013550 5.061439 3.746316 1.345860 12 C 4.091744 3.024428 5.797192 2.419666 1.445402 13 C 4.033883 2.886154 4.877742 1.402122 2.487122 14 C 2.847318 2.997611 5.891645 2.439633 3.844844 15 C 3.720395 3.815138 5.636187 2.944716 5.042367 16 C 1.735116 4.209533 7.182102 2.950093 4.268560 17 C 1.718879 6.304893 9.546340 4.999032 5.921704 18 C 2.540449 6.319902 8.804307 4.095509 5.323788 19 C 8.194160 11.537919 12.271639 7.979214 9.101605 20 C 3.987052 7.603533 9.503048 4.766099 6.015205 21 C 4.706206 8.672667 10.838102 6.074549 6.981126 22 C 6.080258 9.898001 11.634324 6.957521 7.881520 23 C 6.762720 10.174952 11.228912 6.763076 7.935245 24 C 6.292407 9.285164 9.945501 5.617205 7.098146 25 C 4.975427 7.970398 9.011709 4.487527 6.090169 26 C 5.259644 2.375616 3.621336 2.354916 2.986440 27 C 6.427759 3.624194 2.346234 2.640924 3.600635 28 C 7.597040 4.077289 1.342263 4.025420 4.604504 29 C 7.835335 3.615371 2.349358 4.938401 5.082554 30 C 6.912101 2.342801 3.606434 4.791338 4.665575 31 C 5.588146 1.356026 4.063822 3.681332 3.656140 32 H 8.031820 6.921960 6.678348 4.766117 3.123131 33 H 6.782246 3.395182 4.818261 4.214615 2.134648 34 H 4.155569 4.786573 5.732843 0.972482 3.190486 35 H 2.843418 2.271458 6.225963 3.355773 4.121947 36 H 2.455862 7.214260 10.624902 6.061830 6.846677 37 H 4.433985 8.670251 11.353857 6.571946 7.222927 38 H 6.780586 10.751061 12.671860 7.974042 8.718129 39 H 7.115261 9.735197 9.797375 5.807166 7.434053 40 H 4.912881 7.366751 8.021938 3.651022 5.615985 41 H 6.573621 4.512091 2.588929 2.240887 3.710281 42 H 8.869798 4.502198 2.592352 5.981280 6.044420 43 H 7.347673 2.554065 4.505233 5.760741 5.401277 44 H 4.135015 2.330427 6.127818 3.358908 2.077029 45 H 3.528541 3.861679 6.737915 2.719147 2.041217 46 H 4.214388 4.655934 5.523103 2.601624 5.155416 47 H 3.473408 4.392226 6.613760 3.931070 5.953215 48 H 4.613685 3.484748 4.916322 3.335429 5.240011 6 7 8 9 10 6 N 0.000000 7 N 2.262441 0.000000 8 N 4.441888 6.403681 0.000000 9 N 9.104548 11.182887 7.626748 0.000000 10 C 1.319753 1.359458 5.723258 9.871140 0.000000 11 C 2.204435 1.319379 5.634067 11.260344 2.086133 12 C 2.432265 3.600478 3.344658 9.971321 3.469394 13 C 3.305758 4.368195 2.961316 9.982307 4.271644 14 C 4.623515 5.865005 2.476131 10.041732 5.719105 15 C 5.743378 6.869826 3.183127 10.375407 6.752342 16 C 4.730912 6.420698 1.301997 8.886627 5.989518 17 C 6.040619 8.046833 2.304971 7.760690 7.359090 18 C 5.239359 7.352367 1.379460 6.863595 6.542319 19 C 8.177828 10.315084 6.484460 1.159420 9.030535 20 C 5.602617 7.831872 2.463177 5.388914 6.823775 21 C 6.480098 8.736929 3.725843 4.831305 7.663550 22 C 7.191438 9.445626 4.870802 3.508373 8.264783 23 C 7.127211 9.330752 5.081002 2.595464 8.101607 24 C 6.334696 8.484065 4.247694 3.511229 7.305505 25 C 5.522267 7.695725 2.868431 4.834146 6.626563 26 C 4.020061 4.286153 4.427752 11.329729 4.613316 27 C 4.367141 4.326195 5.198898 11.513026 4.689740 28 C 5.435702 4.868491 6.550220 12.830370 5.513543 29 C 6.128873 5.347121 7.216627 13.909479 6.199114 30 C 5.887632 5.310856 6.686540 13.767509 6.141266 31 C 4.901454 4.801148 5.354349 12.542144 5.398326 32 H 2.098378 2.150395 6.350513 9.574676 1.080539 33 H 3.232475 2.146914 6.115707 12.202436 3.146020 34 H 3.212673 4.941438 1.960321 8.143953 4.318780 35 H 5.104882 6.114228 3.317386 10.935155 6.144794 36 H 6.909166 8.944453 3.347115 7.715655 8.216982 37 H 6.837628 9.056044 4.064105 5.635124 8.049687 38 H 8.006622 10.246851 5.828338 3.487884 9.050187 39 H 6.605294 8.632706 4.888552 3.493143 7.450572 40 H 5.142035 7.194531 2.523622 5.648772 6.215584 41 H 4.151500 4.379180 4.951118 10.715894 4.479025 42 H 7.066605 6.056269 8.291727 14.913556 7.010202 43 H 6.685198 5.999112 7.442727 14.673228 6.918187 44 H 3.256683 3.977601 4.043258 10.887893 4.123884 45 H 2.505031 4.191723 2.731815 9.124702 3.742359 46 H 5.631656 6.881611 3.003811 9.653026 6.619993 47 H 6.647486 7.870045 3.484795 10.568164 7.721684 48 H 6.080345 6.861182 4.186349 11.334197 6.941881 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336624 1.553672 0.000000 14 C 4.762013 2.550962 1.564250 0.000000 15 C 5.833512 3.921584 2.559089 1.535411 0.000000 16 C 5.437217 2.966178 2.521808 1.506225 2.487758 17 C 7.211954 4.770206 4.811719 3.916946 4.686613 18 C 6.651791 4.352370 4.260630 3.669830 4.361309 19 C 10.305135 8.899074 8.902483 8.914156 9.277614 20 C 7.349485 5.317513 5.267850 4.932931 5.495861 21 C 8.317093 6.335203 6.496771 6.138642 6.788369 22 C 9.185885 7.409299 7.560822 7.335591 7.902862 23 C 9.189378 7.607931 7.598926 7.531705 7.942822 24 C 8.321122 6.784898 6.581412 6.591854 6.877725 25 C 7.358437 5.597866 5.332406 5.232008 5.567003 26 C 3.216624 2.511577 1.526219 2.538022 3.006117 27 C 3.580941 3.564150 2.532108 3.629928 3.685475 28 C 4.220041 4.699077 3.806069 4.780682 4.691504 29 C 4.542589 5.060203 4.349726 5.134363 5.134209 30 C 4.255343 4.381187 3.848758 4.428261 4.667728 31 C 3.599608 3.107413 2.563107 3.124957 3.631347 32 H 3.129124 4.455196 5.201344 6.626723 7.605999 33 H 1.080602 2.859968 3.521811 4.816878 5.830552 34 H 4.312287 2.637347 1.925018 2.510557 3.102113 35 H 4.890790 2.755433 2.167087 1.092521 2.155599 36 H 8.137356 5.728409 5.870720 4.953821 5.686773 37 H 8.555200 6.479434 6.781934 6.302897 7.068883 38 H 10.013893 8.261020 8.516892 8.265682 8.884562 39 H 8.574064 7.250977 6.928468 7.068244 7.214750 40 H 6.824525 5.132219 4.629174 4.609158 4.786251 41 H 3.866254 3.800724 2.722467 3.871717 3.835263 42 H 5.366245 6.104459 5.432530 6.186610 6.103306 43 H 4.921758 5.064278 4.697789 5.102222 5.381313 44 H 2.748694 1.090823 2.189078 2.815707 4.233320 45 H 3.312153 1.090551 2.180854 2.756621 4.192754 46 H 5.999126 4.214100 2.776115 2.167619 1.091814 47 H 6.795983 4.718348 3.511374 2.173253 1.092586 48 H 5.799671 4.243673 2.823015 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226412 1.365927 0.000000 19 C 7.736589 6.614949 5.704186 0.000000 20 C 3.596191 2.537573 1.474788 4.229499 0.000000 21 C 4.717043 3.035907 2.503714 3.720471 1.399704 22 C 5.972911 4.412312 3.775662 2.453974 2.420678 23 C 6.317336 5.203704 4.268154 1.436046 2.793455 24 C 5.537444 4.938047 3.764284 2.455227 2.420246 25 C 4.154598 3.755563 2.486372 3.722110 1.399242 26 C 3.866636 6.242934 5.753663 10.278326 6.758711 27 C 4.884785 7.246041 6.565723 10.526847 7.380031 28 C 6.140778 8.539151 7.919680 11.864966 8.761940 29 C 6.585647 8.989617 8.556578 12.904590 9.549826 30 C 5.872360 8.207758 7.956095 12.711689 9.085123 31 C 4.525009 6.841370 6.597611 11.465420 7.750605 32 H 6.780042 7.966929 7.062562 8.828971 7.132803 33 H 5.700974 7.616086 7.188849 11.217047 8.037705 34 H 2.481461 4.224668 3.204911 7.087579 3.796186 35 H 2.119682 4.264087 4.328119 9.794120 5.699111 36 H 3.490835 1.079674 2.207518 6.609675 2.938113 37 H 4.822416 2.754805 2.728486 4.585925 2.160049 38 H 6.860745 5.079422 4.649797 2.673079 3.404078 39 H 6.179344 5.874709 4.633344 2.675294 3.403525 40 H 3.775077 4.020375 2.684437 4.596280 2.149502 41 H 4.907962 7.152622 6.297678 9.772806 6.925307 42 H 7.651334 10.057699 9.634825 13.924527 10.622256 43 H 6.514098 8.762509 8.651957 13.599461 9.855854 44 H 3.363593 5.099471 4.955984 9.799469 6.064720 45 H 2.570048 3.919299 3.501415 8.039246 4.420371 46 H 2.772232 4.812526 4.206997 8.592361 5.106180 47 H 2.698701 4.503842 4.416058 9.461379 5.608318 48 H 3.440159 5.718013 5.414202 10.252372 6.540121 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399224 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408520 1.386190 0.000000 26 C 8.012309 9.052131 9.014307 7.922928 6.718121 27 C 8.692128 9.598367 9.362277 8.159002 7.080248 28 C 10.075359 10.982255 10.724388 9.501493 8.446410 29 C 10.825134 11.831685 11.701227 10.534189 9.397797 30 C 10.294998 11.401529 11.433195 10.360116 9.134942 31 C 8.937156 10.067607 10.158342 9.135139 7.878168 32 H 7.880226 8.311912 8.044932 7.305237 6.819341 33 H 9.037132 9.991904 10.050003 9.160546 8.115501 34 H 5.110716 5.994671 5.835168 4.726564 3.549368 35 H 6.792848 8.061727 8.388437 7.536651 6.163745 36 H 2.942336 4.260802 5.270695 5.277379 4.277877 37 H 1.084641 2.134103 3.386311 3.871409 3.400321 38 H 2.147904 1.083961 2.155579 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392016 2.143659 1.083586 41 H 8.256287 9.047648 8.679512 7.423655 6.446598 42 H 11.903487 12.899086 12.741052 11.554606 10.439823 43 H 11.018183 12.176871 12.292356 11.266025 10.008225 44 H 7.000128 8.154177 8.478696 7.726753 6.501441 45 H 5.336856 6.428461 6.730358 6.030525 4.854755 46 H 6.465608 7.451430 7.321019 6.159120 4.928308 47 H 6.815410 7.970555 8.111146 7.135664 5.820595 48 H 7.845761 8.947509 8.940195 7.825679 6.543617 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428310 1.385237 0.000000 30 C 2.442498 2.786108 2.381923 1.390372 0.000000 31 C 1.394709 2.379140 2.721585 2.393540 1.384111 32 H 5.588977 5.528949 6.322418 7.096244 7.144145 33 H 3.023797 3.480623 3.855707 3.864047 3.446785 34 H 3.197696 3.607139 4.991974 5.875998 5.636107 35 H 2.754820 4.036844 4.995660 5.051036 4.095077 36 H 7.296100 8.320879 9.608736 10.028322 9.201677 37 H 8.305292 9.125383 10.493533 11.128358 10.474025 38 H 10.022479 10.613257 11.997745 12.816776 12.340942 39 H 8.154246 8.206749 9.497239 10.623167 10.590194 40 H 5.914922 6.162790 7.507626 8.508319 8.336458 41 H 2.145051 1.081632 2.146790 3.402989 3.867633 42 H 3.906949 3.403545 2.146329 1.083172 2.163019 43 H 3.409395 3.869070 3.378801 2.163071 1.083478 44 H 2.742121 3.978633 4.912112 4.969496 4.043580 45 H 3.460851 4.470143 5.690295 6.118079 5.425899 46 H 3.332970 3.680914 4.777389 5.484325 5.256262 47 H 4.013248 4.746123 5.673331 5.998712 5.435546 48 H 2.670731 3.206783 3.962172 4.280355 3.887633 31 32 33 34 35 31 C 0.000000 32 H 6.439373 0.000000 33 H 2.994038 4.160185 0.000000 34 H 4.436752 4.953809 4.880515 0.000000 35 H 2.819285 7.125994 4.743055 3.509939 0.000000 36 H 7.838005 8.775808 8.548802 5.263588 5.209434 37 H 9.094838 8.332756 9.212012 5.639268 6.803569 38 H 10.992830 9.053389 10.825948 7.014348 8.929197 39 H 9.440674 7.361064 9.436532 5.011194 8.075681 40 H 7.137044 6.476393 7.538092 2.776226 5.624054 41 H 3.366583 5.174912 4.046710 3.163922 4.519899 42 H 3.386850 7.860349 4.626211 6.928851 6.059031 43 H 2.134960 7.939563 3.984785 6.557972 4.567208 44 H 2.809862 5.157837 2.720558 3.624610 2.575040 45 H 4.109251 4.588654 3.807006 2.528593 3.066309 46 H 4.263258 7.366519 6.151095 2.671085 3.060889 47 H 4.439927 8.572596 6.761842 3.919009 2.516864 48 H 3.085723 7.837851 5.633249 3.762634 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338273 0.000000 38 H 4.727927 2.459890 0.000000 39 H 6.287889 4.955361 4.299529 0.000000 40 H 4.742975 4.295669 4.955472 2.474564 0.000000 41 H 8.228333 8.801297 10.084814 7.368858 5.484635 42 H 11.092423 12.211498 13.888521 11.603253 9.530795 43 H 9.706867 11.113043 13.084240 11.548877 9.251658 44 H 5.990006 6.998940 8.950038 8.253388 6.082962 45 H 4.825392 5.436143 7.239962 6.608387 4.563968 46 H 5.823892 6.904141 8.479686 6.379519 4.038226 47 H 5.396293 7.008747 8.906544 7.545412 5.146831 48 H 6.716036 8.127192 9.938987 8.087306 5.699833 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950665 2.521031 0.000000 44 H 4.460330 5.965953 4.524024 0.000000 45 H 4.538972 7.172950 6.080327 1.773376 0.000000 46 H 3.519527 6.445639 6.091334 4.761693 4.401847 47 H 4.914024 6.919834 6.017102 4.919060 4.847796 48 H 3.562771 5.182941 4.587418 4.429213 4.751768 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729500 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5817672230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5393164004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000003 -0.000003 0.000014 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.36D-15 for 3661 3591. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3661 3591. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000000111 0.000000163 0.000000068 2 9 0.000000090 0.000000996 0.000000833 3 9 -0.000000388 0.000000880 0.000000123 4 8 -0.000000409 -0.000000221 -0.000000583 5 7 -0.000000167 -0.000000530 0.000000543 6 7 0.000000246 0.000000199 0.000000310 7 7 -0.000000140 -0.000000238 0.000001336 8 7 -0.000000656 -0.000000066 -0.000000148 9 7 -0.000000115 -0.000002578 -0.000001160 10 6 0.000001551 -0.000000736 0.000000395 11 6 0.000001281 0.000000311 0.000000390 12 6 0.000000289 0.000000341 0.000000260 13 6 -0.000000168 0.000000335 0.000000481 14 6 -0.000000532 0.000000347 -0.000000121 15 6 -0.000000409 0.000001127 0.000000000 16 6 0.000000632 0.000000316 -0.000000259 17 6 -0.000000561 -0.000000150 0.000000227 18 6 0.000000055 -0.000000211 -0.000000267 19 6 0.000000173 -0.000001087 -0.000000865 20 6 -0.000000018 -0.000000889 -0.000000185 21 6 -0.000000124 -0.000000985 -0.000000356 22 6 0.000000018 -0.000001463 -0.000000470 23 6 -0.000000499 -0.000001587 -0.000000726 24 6 -0.000000035 -0.000001328 -0.000000921 25 6 -0.000000336 -0.000000580 -0.000001051 26 6 -0.000000119 0.000000623 0.000000584 27 6 -0.000000318 0.000000676 -0.000000005 28 6 -0.000000056 0.000000899 -0.000000008 29 6 0.000000100 0.000001063 0.000000326 30 6 0.000000106 0.000001267 0.000000673 31 6 0.000000539 0.000000516 0.000000904 32 1 0.000000482 -0.000000720 0.000000263 33 1 0.000000470 0.000000261 0.000000896 34 1 -0.000000181 0.000000514 -0.000000742 35 1 -0.000000081 0.000000594 0.000000279 36 1 0.000000198 -0.000000247 -0.000000060 37 1 0.000000163 -0.000000750 -0.000000235 38 1 0.000000173 -0.000001466 -0.000000597 39 1 -0.000000252 -0.000001193 -0.000001030 40 1 -0.000000338 -0.000000521 -0.000000670 41 1 -0.000000181 0.000000369 -0.000000063 42 1 -0.000000110 0.000001340 0.000000622 43 1 0.000000075 0.000001443 0.000000860 44 1 0.000000354 0.000000396 0.000000757 45 1 0.000000454 0.000000071 0.000000231 46 1 -0.000000492 0.000000569 -0.000000364 47 1 -0.000000432 0.000000928 -0.000000283 48 1 -0.000000441 0.000001004 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000833 RMS 0.000000211 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 DE= -6.36D-10 DEPred=-6.81D-10 R= 9.33D-01 Trust test= 9.33D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 ITU= 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00155 0.00261 0.00341 0.00380 0.00641 Eigenvalues --- 0.00698 0.00807 0.01079 0.01450 0.01551 Eigenvalues --- 0.01629 0.01695 0.01794 0.01913 0.01939 Eigenvalues --- 0.01987 0.01991 0.02078 0.02135 0.02168 Eigenvalues --- 0.02172 0.02185 0.02217 0.02258 0.02298 Eigenvalues --- 0.02338 0.02364 0.02523 0.02622 0.02763 Eigenvalues --- 0.02853 0.03283 0.03489 0.03966 0.04465 Eigenvalues --- 0.04592 0.04793 0.04874 0.05404 0.05541 Eigenvalues --- 0.05662 0.05788 0.06486 0.06614 0.06886 Eigenvalues --- 0.07757 0.08238 0.08368 0.08973 0.10799 Eigenvalues --- 0.12417 0.13069 0.13660 0.14018 0.14279 Eigenvalues --- 0.14737 0.15023 0.15203 0.15352 0.15572 Eigenvalues --- 0.15687 0.15820 0.16006 0.16270 0.16561 Eigenvalues --- 0.17392 0.18373 0.18498 0.19448 0.19618 Eigenvalues --- 0.20901 0.21064 0.21557 0.21792 0.22146 Eigenvalues --- 0.22231 0.22797 0.23240 0.23629 0.23909 Eigenvalues --- 0.24435 0.24763 0.26229 0.26684 0.27651 Eigenvalues --- 0.27936 0.28719 0.29568 0.30213 0.31636 Eigenvalues --- 0.32176 0.32423 0.33335 0.33980 0.34094 Eigenvalues --- 0.34531 0.34623 0.34819 0.34967 0.35272 Eigenvalues --- 0.35409 0.35511 0.35632 0.35648 0.35757 Eigenvalues --- 0.35944 0.36362 0.36447 0.36586 0.37155 Eigenvalues --- 0.37540 0.37766 0.38001 0.39924 0.40798 Eigenvalues --- 0.42424 0.43168 0.44044 0.44924 0.45283 Eigenvalues --- 0.45560 0.46637 0.47724 0.47877 0.48178 Eigenvalues --- 0.49077 0.49766 0.50309 0.51453 0.51473 Eigenvalues --- 0.52812 0.52938 0.53845 0.54756 0.58141 Eigenvalues --- 0.61011 0.64342 1.26092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 153 152 151 150 149 RFO step: Lambda=-2.64641073D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.27087 0.03247 0.28162 0.01334 0.40170 Iteration 1 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 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 0.000052 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.496090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989283 7.925929 6.668461 2 9 0 -2.028054 10.802619 2.837258 3 9 0 2.391043 9.503355 -0.018433 4 8 0 1.075304 8.397805 4.446919 5 7 0 1.120147 11.156051 5.091850 6 7 0 2.129760 10.893251 5.951687 7 7 0 2.734178 12.507208 4.485926 8 7 0 -0.506309 7.357950 6.483818 9 7 0 3.780781 4.283885 11.991843 10 6 0 3.069057 11.728010 5.548392 11 6 0 1.502087 12.113187 4.226198 12 6 0 -0.106729 10.393203 5.136832 13 6 0 -0.065842 9.168232 4.182017 14 6 0 -1.361375 8.310773 4.364329 15 6 0 -1.360472 7.093229 3.428877 16 6 0 -1.492527 7.854239 5.793697 17 6 0 -2.206019 7.240201 8.036240 18 6 0 -0.887194 7.011806 7.763670 19 6 0 2.993727 4.748822 11.278656 20 6 0 0.112509 6.436677 8.682812 21 6 0 -0.104909 6.412605 10.065318 22 6 0 0.834171 5.857628 10.919684 23 6 0 2.016739 5.323055 10.396625 24 6 0 2.249650 5.351315 9.017796 25 6 0 1.301609 5.905100 8.171589 26 6 0 0.050721 9.656784 2.740811 27 6 0 1.176463 9.341427 1.982414 28 6 0 1.295303 9.822015 0.688306 29 6 0 0.327046 10.619284 0.100325 30 6 0 -0.801626 10.940768 0.845901 31 6 0 -0.918368 10.458467 2.138001 32 1 0 4.028764 11.781404 6.042028 33 1 0 0.858231 12.485129 3.442100 34 1 0 0.938891 7.978461 5.313672 35 1 0 -2.220440 8.942564 4.126742 36 1 0 -2.753925 7.027387 8.941892 37 1 0 -1.006054 6.846894 10.484575 38 1 0 0.661378 5.844233 11.989700 39 1 0 3.168023 4.938899 8.615822 40 1 0 1.476369 5.924401 7.102363 41 1 0 1.956660 8.728652 2.413376 42 1 0 0.456218 10.978420 -0.913379 43 1 0 -1.590924 11.560760 0.437803 44 1 0 -0.943690 11.046102 4.885608 45 1 0 -0.221463 10.056436 6.167717 46 1 0 -0.473961 6.482389 3.610619 47 1 0 -2.250582 6.482301 3.596849 48 1 0 -1.354443 7.413696 2.384656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886453 0.000000 3 F 8.726439 5.419546 0.000000 4 O 4.656048 4.243227 4.784640 0.000000 5 N 5.459561 3.888351 5.519200 2.832996 0.000000 6 N 5.960148 5.195700 6.135341 3.098943 1.351925 7 N 7.649156 5.320018 5.424954 4.431769 2.190403 8 N 2.553792 5.242027 7.434829 2.780603 4.359874 9 N 9.350756 12.650806 13.168939 9.009429 10.095323 10 C 7.239742 5.846977 6.033103 4.034670 2.081782 11 C 6.608342 4.013558 5.061459 3.746322 1.345860 12 C 4.091753 3.024426 5.797194 2.419669 1.445402 13 C 4.033885 2.886152 4.877742 1.402122 2.487125 14 C 2.847316 2.997617 5.891647 2.439631 3.844847 15 C 3.720392 3.815135 5.636180 2.944713 5.042368 16 C 1.735117 4.209545 7.182100 2.950090 4.268562 17 C 1.718879 6.304911 9.546340 4.999035 5.921714 18 C 2.540450 6.319918 8.804305 4.095513 5.323797 19 C 8.194164 11.537936 12.271635 7.979227 9.101619 20 C 3.987054 7.603550 9.503047 4.766108 6.015217 21 C 4.706209 8.672691 10.838106 6.074564 6.981148 22 C 6.080260 9.898024 11.634328 6.957537 7.881543 23 C 6.762723 10.174970 11.228911 6.763090 7.935261 24 C 6.292411 9.285177 9.945494 5.617215 7.098154 25 C 4.975429 7.970410 9.011702 4.487534 6.090173 26 C 5.259650 2.375615 3.621336 2.354910 2.986445 27 C 6.427761 3.624193 2.346234 2.640917 3.600642 28 C 7.597044 4.077289 1.342263 4.025413 4.604512 29 C 7.835343 3.615371 2.349359 4.938394 5.082563 30 C 6.912113 2.342801 3.606434 4.791332 4.665581 31 C 5.588158 1.356026 4.063822 3.681326 3.656144 32 H 8.031817 6.921967 6.678385 4.766135 3.123132 33 H 6.782261 3.395190 4.818276 4.214617 2.134648 34 H 4.155570 4.786571 5.732835 0.972481 3.190476 35 H 2.843413 2.271472 6.225973 3.355772 4.121951 36 H 2.455863 7.214280 10.624902 6.061833 6.846688 37 H 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10.375417 6.752353 16 C 4.730910 6.420702 1.301997 8.886631 5.989518 17 C 6.040622 8.046840 2.304971 7.760694 7.359093 18 C 5.239361 7.352373 1.379460 6.863599 6.542321 19 C 8.177839 10.315091 6.484465 1.159420 9.030541 20 C 5.602624 7.831880 2.463180 5.388916 6.823780 21 C 6.480115 8.736945 3.725848 4.831308 7.663564 22 C 7.191456 9.445643 4.870807 3.508376 8.264797 23 C 7.127225 9.330763 5.081007 2.595465 8.101616 24 C 6.334702 8.484068 4.247698 3.511229 7.305506 25 C 5.522268 7.695725 2.868434 4.834146 6.626561 26 C 4.020071 4.286174 4.427755 11.329738 4.613333 27 C 4.367157 4.326225 5.198898 11.513030 4.689765 28 C 5.435719 4.868526 6.550220 12.830372 5.513571 29 C 6.128888 5.347152 7.216631 13.909484 6.199139 30 C 5.887642 5.310879 6.686547 13.767519 6.141284 31 C 4.901461 4.801165 5.354356 12.542155 5.398339 32 H 2.098379 2.150394 6.350512 9.574684 1.080539 33 H 3.232474 2.146914 6.115715 12.202450 3.146021 34 H 3.212668 4.941434 1.960326 8.143967 4.318776 35 H 5.104884 6.114241 3.317386 10.935161 6.144801 36 H 6.909168 8.944459 3.347115 7.715658 8.216983 37 H 6.837647 9.056063 4.064109 5.635127 8.049704 38 H 8.006643 10.246871 5.828342 3.487888 9.050204 39 H 6.605294 8.632703 4.888555 3.493140 7.450567 40 H 5.142027 7.194523 2.523623 5.648772 6.215573 41 H 4.151517 4.379211 4.951115 10.715895 4.479052 42 H 7.066620 6.056302 8.291730 14.913560 7.010228 43 H 6.685205 5.999131 7.442735 14.673240 6.918202 44 H 3.256683 3.977599 4.043271 10.887919 4.123884 45 H 2.505030 4.191720 2.731827 9.124732 3.742358 46 H 5.631666 6.881625 3.003818 9.653039 6.620006 47 H 6.647491 7.870057 3.484801 10.568174 7.721693 48 H 6.080352 6.861197 4.186355 11.334209 6.941893 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336632 1.553672 0.000000 14 C 4.762022 2.550963 1.564251 0.000000 15 C 5.833520 3.921583 2.559087 1.535410 0.000000 16 C 5.437224 2.966184 2.521809 1.506226 2.487759 17 C 7.211967 4.770221 4.811725 3.916947 4.686613 18 C 6.651802 4.352385 4.260638 3.669834 4.361313 19 C 10.305146 8.899094 8.902496 8.914165 9.277625 20 C 7.349497 5.317532 5.267861 4.932937 5.495868 21 C 8.317114 6.335230 6.496786 6.138649 6.788375 22 C 9.185907 7.409326 7.560838 7.335599 7.902870 23 C 9.189393 7.607953 7.598940 7.531714 7.942832 24 C 8.321128 6.784913 6.581422 6.591862 6.877736 25 C 7.358441 5.597878 5.332414 5.232014 5.567014 26 C 3.216637 2.511577 1.526219 2.538025 3.006113 27 C 3.580958 3.564151 2.532108 3.629930 3.685470 28 C 4.220061 4.699078 3.806070 4.780684 4.691498 29 C 4.542609 5.060205 4.349726 5.134367 5.134203 30 C 4.255358 4.381187 3.848757 4.428265 4.667723 31 C 3.599621 3.107411 2.563105 3.124962 3.631342 32 H 3.129124 4.455198 5.201356 6.626730 7.606012 33 H 1.080602 2.859968 3.521816 4.816888 5.830558 34 H 4.312280 2.637343 1.925016 2.510559 3.102122 35 H 4.890803 2.755433 2.167089 1.092520 2.155598 36 H 8.137369 5.728425 5.870726 4.953822 5.686772 37 H 8.555227 6.479464 6.781951 6.302905 7.068888 38 H 10.013918 8.261049 8.516909 8.265690 8.884569 39 H 8.574063 7.250987 6.928475 7.068251 7.214763 40 H 6.824519 5.132222 4.629176 4.609164 4.786264 41 H 3.866270 3.800726 2.722468 3.871718 3.835259 42 H 5.366264 6.104460 5.432530 6.186614 6.103299 43 H 4.921771 5.064276 4.697787 5.102227 5.381308 44 H 2.748694 1.090822 2.189076 2.815709 4.233318 45 H 3.312151 1.090551 2.180855 2.756619 4.192754 46 H 5.999133 4.214102 2.776115 2.167619 1.091814 47 H 6.795991 4.718348 3.511373 2.173252 1.092585 48 H 5.799678 4.243669 2.823012 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736593 6.614953 5.704189 0.000000 20 C 3.596194 2.537574 1.474789 4.229501 0.000000 21 C 4.717048 3.035908 2.503716 3.720472 1.399704 22 C 5.972916 4.412314 3.775665 2.453976 2.420679 23 C 6.317341 5.203706 4.268156 1.436046 2.793457 24 C 5.537448 4.938049 3.764286 2.455227 2.420247 25 C 4.154601 3.755565 2.486373 3.722111 1.399243 26 C 3.866638 6.242941 5.753669 10.278335 6.758719 27 C 4.884784 7.246043 6.565724 10.526851 7.380034 28 C 6.140778 8.539154 7.919681 11.864968 8.761943 29 C 6.585651 8.989625 8.556584 12.904596 9.549833 30 C 5.872367 8.207770 7.956105 12.711699 9.085134 31 C 4.525017 6.841382 6.597621 11.465431 7.750617 32 H 6.780040 7.966927 7.062561 8.828974 7.132805 33 H 5.700983 7.616102 7.188862 11.217058 8.037720 34 H 2.481461 4.224673 3.204918 7.087592 3.796197 35 H 2.119681 4.264085 4.328120 9.794125 5.699114 36 H 3.490837 1.079674 2.207518 6.609677 2.938112 37 H 4.822421 2.754806 2.728489 4.585927 2.160049 38 H 6.860750 5.079424 4.649799 2.673081 3.404079 39 H 6.179347 5.874712 4.633346 2.675293 3.403526 40 H 3.775079 4.020378 2.684438 4.596280 2.149502 41 H 4.907958 7.152620 6.297675 9.772806 6.925307 42 H 7.651338 10.057707 9.634831 13.924531 10.622262 43 H 6.514106 8.762524 8.651968 13.599472 9.855866 44 H 3.363605 5.099494 4.956004 9.799493 6.064744 45 H 2.570052 3.919314 3.501434 8.039273 4.420396 46 H 2.772233 4.812527 4.207003 8.592375 5.106190 47 H 2.698704 4.503842 4.416062 9.461390 5.608325 48 H 3.440160 5.718014 5.414206 10.252384 6.540129 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012323 9.052145 9.014318 7.922934 6.718125 27 C 8.692137 9.598375 9.362282 8.159002 7.080246 28 C 10.075367 10.982263 10.724392 9.501491 8.446407 29 C 10.825147 11.831697 11.701235 10.534191 9.397798 30 C 10.295015 11.401546 11.433207 10.360122 9.134947 31 C 8.937173 10.067625 10.158356 9.135147 7.878175 32 H 7.880236 8.311924 8.044938 7.305236 6.819337 33 H 9.037156 9.991927 10.050018 9.160553 8.115505 34 H 5.110730 5.994686 5.835182 4.726575 3.549377 35 H 6.792852 8.061733 8.388443 7.536656 6.163749 36 H 2.942333 4.260801 5.270695 5.277380 4.277879 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155579 3.405554 3.871896 39 H 3.871038 3.405688 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256292 9.047653 8.679514 7.423652 6.446592 42 H 11.903500 12.899098 12.741059 11.554607 10.439823 43 H 11.018202 12.176889 12.292369 11.266033 10.008231 44 H 7.000160 8.154209 8.478722 7.726771 6.501457 45 H 5.336888 6.428494 6.730387 6.030547 4.854775 46 H 6.465617 7.451440 7.321032 6.159135 4.928322 47 H 6.815413 7.970560 8.111155 7.135677 5.820607 48 H 7.845768 8.947518 8.940207 7.825691 6.543628 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823992 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384112 32 H 5.588995 5.528976 6.322449 7.096272 7.144164 33 H 3.023808 3.480635 3.855722 3.864064 3.446800 34 H 3.197691 3.607132 4.991967 5.875992 5.636102 35 H 2.754830 4.036854 4.995671 5.051050 4.095091 36 H 7.296107 8.320881 9.608740 10.028331 9.201690 37 H 8.305308 9.125394 10.493545 11.128375 10.474046 38 H 10.022495 10.613268 11.997755 12.816791 12.340961 39 H 8.154248 8.206745 9.497232 10.623164 10.590195 40 H 5.914920 6.162782 7.507617 8.508313 8.336457 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906950 3.403545 2.146330 1.083171 2.163020 43 H 3.409395 3.869069 3.378801 2.163071 1.083478 44 H 2.742119 3.978631 4.912111 4.969495 4.043577 45 H 3.460851 4.470145 5.690297 6.118080 5.425898 46 H 3.332963 3.680904 4.777376 5.484312 5.256252 47 H 4.013245 4.746118 5.673325 5.998706 5.435542 48 H 2.670726 3.206779 3.962166 4.280347 3.887623 31 32 33 34 35 31 C 0.000000 32 H 6.439387 0.000000 33 H 2.994050 4.160185 0.000000 34 H 4.436748 4.953806 4.880507 0.000000 35 H 2.819299 7.126001 4.743070 3.509939 0.000000 36 H 7.838018 8.775805 8.548820 5.263593 5.209432 37 H 9.094859 8.332767 9.212042 5.639281 6.803573 38 H 10.992849 9.053402 10.825974 7.014363 8.929202 39 H 9.440678 7.361057 9.436531 5.011204 8.075687 40 H 7.137045 6.476381 7.538088 2.776231 5.624057 41 H 3.366582 5.174943 4.046720 3.163915 4.519905 42 H 3.386850 7.860379 4.626228 6.928845 6.059045 43 H 2.134960 7.939579 3.984799 6.557967 4.567222 44 H 2.809858 5.157837 2.720558 3.624607 2.575042 45 H 4.109248 4.588653 3.807004 2.528595 3.066301 46 H 4.263250 7.366536 6.151099 2.671099 3.060888 47 H 4.439925 8.572606 6.761849 3.919019 2.516861 48 H 3.085714 7.837867 5.633253 3.762642 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338269 0.000000 38 H 4.727925 2.459890 0.000000 39 H 6.287891 4.955361 4.299529 0.000000 40 H 4.742977 4.295670 4.955472 2.474564 0.000000 41 H 8.228331 8.801304 10.084821 7.368851 5.484624 42 H 11.092432 12.211516 13.888536 11.603249 9.530789 43 H 9.706883 11.113067 13.084261 11.548880 9.251659 44 H 5.990030 6.998976 8.950073 8.253400 6.082969 45 H 4.825407 5.436176 7.239996 6.608405 4.563979 46 H 5.823893 6.904148 8.479695 6.379535 4.038243 47 H 5.396292 7.008748 8.906548 7.545427 5.146848 48 H 6.716035 8.127197 9.938995 8.087321 5.699847 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460330 5.965952 4.524020 0.000000 45 H 4.538976 7.172951 6.080324 1.773374 0.000000 46 H 3.519518 6.445626 6.091324 4.761693 4.401854 47 H 4.914019 6.919827 6.017098 4.919060 4.847797 48 H 3.562771 5.182932 4.587407 4.429204 4.751765 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327622 0.0729498 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5795740831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5371233462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000010 -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 9.77D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3660 3484. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3660 3484. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 0.000000077 0.000000165 2 9 0.000000179 0.000000810 0.000000873 3 9 -0.000000440 0.000000955 0.000000202 4 8 0.000000088 0.000000245 -0.000000122 5 7 0.000000532 -0.000000016 0.000000589 6 7 0.000000402 -0.000000847 0.000000188 7 7 0.000000821 -0.000000598 0.000000245 8 7 -0.000000042 -0.000000325 -0.000000167 9 7 -0.000000417 -0.000001766 -0.000001481 10 6 0.000000151 -0.000000311 0.000000673 11 6 0.000000401 0.000000386 0.000000853 12 6 0.000000324 0.000000134 0.000000589 13 6 0.000000276 0.000000307 0.000000178 14 6 0.000000062 0.000000690 0.000000133 15 6 -0.000000275 0.000000683 -0.000000247 16 6 0.000000075 0.000000194 0.000000297 17 6 0.000000036 -0.000000088 0.000000092 18 6 -0.000000158 -0.000000048 -0.000000373 19 6 0.000000078 -0.000002322 -0.000000545 20 6 0.000000058 -0.000000839 -0.000000651 21 6 0.000000160 -0.000000943 -0.000000574 22 6 0.000000087 -0.000001184 -0.000000707 23 6 -0.000000298 -0.000001033 -0.000001187 24 6 -0.000000293 -0.000001040 -0.000000949 25 6 -0.000000681 -0.000000717 -0.000000381 26 6 -0.000000273 0.000000717 0.000000420 27 6 0.000000036 0.000000474 -0.000000046 28 6 -0.000000214 0.000000917 -0.000000091 29 6 -0.000000057 0.000001202 0.000000737 30 6 0.000000188 0.000001139 0.000000528 31 6 -0.000000283 0.000001197 0.000000300 32 1 0.000000626 -0.000000787 0.000000423 33 1 0.000000432 0.000000424 0.000000776 34 1 -0.000000117 -0.000000363 0.000000181 35 1 -0.000000212 0.000001041 0.000000106 36 1 -0.000000005 -0.000000211 -0.000000079 37 1 0.000000120 -0.000000819 -0.000000228 38 1 0.000000153 -0.000001542 -0.000000635 39 1 -0.000000399 -0.000001207 -0.000000963 40 1 -0.000000309 -0.000000559 -0.000000842 41 1 -0.000000217 0.000000408 -0.000000069 42 1 -0.000000112 0.000001355 0.000000577 43 1 0.000000169 0.000001406 0.000000876 44 1 0.000000339 0.000000569 0.000000624 45 1 0.000000471 -0.000000238 0.000000352 46 1 -0.000000580 0.000000699 -0.000000338 47 1 -0.000000636 0.000000760 -0.000000177 48 1 -0.000000425 0.000001017 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002322 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000694 RMS 0.000000152 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 DE= -9.09D-13 DEPred=-4.50D-11 R= 2.02D-02 Trust test= 2.02D-02 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 ITU= 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00149 0.00228 0.00284 0.00437 Eigenvalues --- 0.00503 0.00738 0.00861 0.00966 0.01172 Eigenvalues --- 0.01387 0.01518 0.01764 0.01832 0.01903 Eigenvalues --- 0.01944 0.01977 0.02001 0.02145 0.02158 Eigenvalues --- 0.02163 0.02172 0.02229 0.02242 0.02261 Eigenvalues --- 0.02285 0.02373 0.02435 0.02666 0.02716 Eigenvalues --- 0.02896 0.03235 0.03531 0.03891 0.03968 Eigenvalues --- 0.04541 0.04650 0.04937 0.05194 0.05350 Eigenvalues --- 0.05541 0.05965 0.06285 0.06484 0.06986 Eigenvalues --- 0.07278 0.07689 0.08194 0.08758 0.10177 Eigenvalues --- 0.11418 0.11895 0.12791 0.13838 0.13921 Eigenvalues --- 0.14382 0.14910 0.15082 0.15196 0.15271 Eigenvalues --- 0.15657 0.15722 0.15946 0.16162 0.16227 Eigenvalues --- 0.17224 0.17872 0.18369 0.18742 0.18956 Eigenvalues --- 0.20256 0.20635 0.21052 0.21608 0.21746 Eigenvalues --- 0.22115 0.22534 0.23139 0.23335 0.23943 Eigenvalues --- 0.24250 0.24603 0.24895 0.25775 0.26642 Eigenvalues --- 0.27630 0.28014 0.28817 0.30164 0.30271 Eigenvalues --- 0.31401 0.31601 0.33073 0.33375 0.33946 Eigenvalues --- 0.34219 0.34368 0.34605 0.34760 0.35209 Eigenvalues --- 0.35363 0.35432 0.35554 0.35617 0.35673 Eigenvalues --- 0.35933 0.36120 0.36332 0.36540 0.37035 Eigenvalues --- 0.37376 0.37716 0.38401 0.39483 0.40547 Eigenvalues --- 0.41026 0.43204 0.43449 0.44554 0.44798 Eigenvalues --- 0.45240 0.46225 0.47015 0.47160 0.47338 Eigenvalues --- 0.48299 0.48847 0.49759 0.50152 0.50690 Eigenvalues --- 0.52258 0.52571 0.52966 0.54676 0.56578 Eigenvalues --- 0.60961 0.64486 1.24125 Eigenvalue 1 is 3.58D-08 Eigenvector: D66 D72 D55 D64 D68 1 0.23479 0.22431 0.20504 0.20358 0.20295 D76 D65 D13 D54 D61 1 -0.19048 0.18223 0.17729 0.17647 0.16726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 154 153 152 151 150 RFO step: Lambda=-1.32290464D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.36496 0.20130 0.03363 0.40461 -0.00450 Iteration 1 RMS(Cart)= 0.00003283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83773 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00001 0.00001 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 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 0.000170 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.344900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989280 7.925899 6.668454 2 9 0 -2.028053 10.802595 2.837281 3 9 0 2.391044 9.503404 -0.018442 4 8 0 1.075323 8.397798 4.446915 5 7 0 1.120146 11.156064 5.091826 6 7 0 2.129783 10.893277 5.951641 7 7 0 2.734157 12.507220 4.485853 8 7 0 -0.506295 7.357960 6.483835 9 7 0 3.780714 4.283809 11.991886 10 6 0 3.069066 11.728040 5.548322 11 6 0 1.502063 12.113189 4.226152 12 6 0 -0.106720 10.393198 5.136828 13 6 0 -0.065827 9.168225 4.182015 14 6 0 -1.361358 8.310765 4.364330 15 6 0 -1.360456 7.093223 3.428879 16 6 0 -1.492515 7.854228 5.793700 17 6 0 -2.206019 7.240190 8.036243 18 6 0 -0.887187 7.011820 7.763687 19 6 0 2.993687 4.748760 11.278679 20 6 0 0.112512 6.436691 8.682835 21 6 0 -0.104910 6.412616 10.065341 22 6 0 0.834161 5.857619 10.919706 23 6 0 2.016722 5.323032 10.396644 24 6 0 2.249641 5.351302 9.017816 25 6 0 1.301609 5.905106 8.171611 26 6 0 0.050729 9.656781 2.740810 27 6 0 1.176471 9.341441 1.982406 28 6 0 1.295300 9.822046 0.688303 29 6 0 0.327037 10.619315 0.100336 30 6 0 -0.801636 10.940778 0.845917 31 6 0 -0.918369 10.458461 2.138012 32 1 0 4.028781 11.781449 6.041938 33 1 0 0.858186 12.485120 3.442068 34 1 0 0.938906 7.978445 5.313666 35 1 0 -2.220421 8.942556 4.126739 36 1 0 -2.753927 7.027373 8.941893 37 1 0 -1.006047 6.846917 10.484600 38 1 0 0.661365 5.844214 11.989721 39 1 0 3.168011 4.938877 8.615845 40 1 0 1.476372 5.924415 7.102384 41 1 0 1.956677 8.728669 2.413356 42 1 0 0.456203 10.978467 -0.913363 43 1 0 -1.590941 11.560767 0.437829 44 1 0 -0.943695 11.046084 4.885614 45 1 0 -0.221430 10.056429 6.167717 46 1 0 -0.473954 6.482371 3.610631 47 1 0 -2.250576 6.482307 3.596838 48 1 0 -1.354411 7.413695 2.384660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886433 0.000000 3 F 8.726453 5.419545 0.000000 4 O 4.656063 4.243220 4.784652 0.000000 5 N 5.459588 3.888325 5.519176 2.833012 0.000000 6 N 5.960197 5.195677 6.135299 3.098952 1.351927 7 N 7.649181 5.319979 5.424879 4.431772 2.190401 8 N 2.553792 5.242005 7.434858 2.780616 4.359885 9 N 9.350753 12.650816 13.169029 9.009475 10.095413 10 C 7.239787 5.846949 6.033040 4.034677 2.081786 11 C 6.608358 4.013520 5.061408 3.746329 1.345860 12 C 4.091771 3.024408 5.797186 2.419676 1.445403 13 C 4.033898 2.886141 4.877745 1.402124 2.487125 14 C 2.847322 2.997596 5.891655 2.439632 3.844845 15 C 3.720385 3.815117 5.636200 2.944712 5.042366 16 C 1.735119 4.209523 7.182117 2.950100 4.268577 17 C 1.718878 6.304888 9.546364 4.999054 5.921743 18 C 2.540447 6.319891 8.804335 4.095529 5.323813 19 C 8.194162 11.537938 12.271706 7.979261 9.101695 20 C 3.987052 7.603528 9.503086 4.766127 6.015244 21 C 4.706215 8.672673 10.838147 6.074587 6.981183 22 C 6.080265 9.898013 11.634376 6.957564 7.881592 23 C 6.762720 10.174959 11.228965 6.763113 7.935314 24 C 6.292404 9.285165 9.945547 5.617233 7.098199 25 C 4.975421 7.970391 9.011747 4.487547 6.090202 26 C 5.259657 2.375612 3.621336 2.354915 2.986432 27 C 6.427775 3.624191 2.346233 2.640928 3.600628 28 C 7.597053 4.077286 1.342265 4.025423 4.604487 29 C 7.835345 3.615372 2.349360 4.938402 5.082528 30 C 6.912106 2.342802 3.606434 4.791336 4.665547 31 C 5.588152 1.356025 4.063822 3.681327 3.656119 32 H 8.031872 6.921938 6.678314 4.766143 3.123137 33 H 6.782261 3.395149 4.818238 4.214626 2.134646 34 H 4.155582 4.786560 5.732851 0.972483 3.190505 35 H 2.843422 2.271443 6.225969 3.355771 4.121941 36 H 2.455864 7.214256 10.624926 6.061852 6.846718 37 H 4.434003 8.670258 11.353900 6.571985 7.222982 38 H 6.780598 10.751078 12.671915 7.974088 8.718210 39 H 7.115256 9.735198 9.797423 5.807190 7.434102 40 H 4.912869 7.366732 8.021966 3.651024 5.615994 41 H 6.573644 4.512091 2.588925 2.240897 3.710287 42 H 8.869807 4.502199 2.592355 5.981283 6.044391 43 H 7.347673 2.554068 4.505234 5.760738 5.401246 44 H 4.135032 2.330405 6.127814 3.358914 2.077030 45 H 3.528581 3.861665 6.737909 2.719151 2.041216 46 H 4.214371 4.655925 5.523136 2.601632 5.155434 47 H 3.473394 4.392190 6.613766 3.931073 5.953214 48 H 4.613680 3.484725 4.916321 3.335410 5.239991 6 7 8 9 10 6 N 0.000000 7 N 2.262436 0.000000 8 N 4.441915 6.403698 0.000000 9 N 9.104680 11.183037 7.626761 0.000000 10 C 1.319753 1.359458 5.723285 9.871299 0.000000 11 C 2.204434 1.319379 5.634078 11.260465 2.086138 12 C 2.432272 3.600478 3.344662 9.971390 3.469401 13 C 3.305765 4.368193 2.961326 9.982359 4.271650 14 C 4.623525 5.865001 2.476140 10.041758 5.719113 15 C 5.743388 6.869819 3.183148 10.375429 6.752349 16 C 4.730941 6.420713 1.301998 8.886640 5.989545 17 C 6.040678 8.046876 2.304973 7.760688 7.359149 18 C 5.239401 7.352398 1.379461 6.863601 6.542362 19 C 8.177943 10.315210 6.484468 1.159420 9.030671 20 C 5.602674 7.831922 2.463181 5.388917 6.823837 21 C 6.480177 8.737001 3.725852 4.831301 7.663636 22 C 7.191533 9.445721 4.870811 3.508365 8.264890 23 C 7.127304 9.330848 5.081006 2.595467 8.101715 24 C 6.334768 8.484139 4.247696 3.511242 7.305589 25 C 5.522317 7.695773 2.868430 4.834157 6.626621 26 C 4.020052 4.286136 4.427764 11.329785 4.613306 27 C 4.367131 4.326175 5.198920 11.513098 4.689726 28 C 5.435681 4.868455 6.550241 12.830446 5.513514 29 C 6.128843 5.347071 7.216644 13.909547 6.199076 30 C 5.887605 5.310810 6.686548 13.767563 6.141231 31 C 4.901435 4.801116 5.354352 12.542191 5.398303 32 H 2.098380 2.150395 6.350547 9.574864 1.080539 33 H 3.232473 2.146915 6.115712 12.202544 3.146024 34 H 3.212700 4.941457 1.960333 8.144006 4.318808 35 H 5.104885 6.114216 3.317390 10.935177 6.144793 36 H 6.909228 8.944500 3.347116 7.715642 8.217045 37 H 6.837703 9.056110 4.064116 5.635115 8.049767 38 H 8.006728 10.246958 5.828348 3.487866 9.050307 39 H 6.605359 8.632779 4.888554 3.493161 7.450652 40 H 5.142056 7.194552 2.523613 5.648789 6.215613 41 H 4.151500 4.379174 4.951149 10.715975 4.479022 42 H 7.066570 6.056211 8.291744 14.913628 7.010156 43 H 6.685167 5.999062 7.442730 14.673276 6.918149 44 H 3.256690 3.977602 4.043252 10.887953 4.123893 45 H 2.505036 4.191723 2.731815 9.124760 3.742365 46 H 5.631684 6.881628 3.003831 9.653046 6.620021 47 H 6.647503 7.870037 3.484829 10.568192 7.721696 48 H 6.080334 6.861152 4.186364 11.334218 6.941864 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336621 1.553673 0.000000 14 C 4.762006 2.550960 1.564250 0.000000 15 C 5.833500 3.921579 2.559085 1.535408 0.000000 16 C 5.437228 2.966189 2.521816 1.506229 2.487759 17 C 7.211989 4.770233 4.811737 3.916954 4.686616 18 C 6.651814 4.352383 4.260644 3.669840 4.361326 19 C 10.305236 8.899132 8.902524 8.914175 9.277630 20 C 7.349524 5.317535 5.267871 4.932943 5.495882 21 C 8.317152 6.335241 6.496802 6.138661 6.788390 22 C 9.185962 7.409346 7.560858 7.335610 7.902882 23 C 9.189455 7.607974 7.598956 7.531719 7.942837 24 C 8.321180 6.784927 6.581434 6.591864 6.877740 25 C 7.358473 5.597881 5.332420 5.232014 5.567020 26 C 3.216606 2.511573 1.526218 2.538024 3.006113 27 C 3.580921 3.564149 2.532112 3.629936 3.685481 28 C 4.220008 4.699069 3.806070 4.780688 4.691511 29 C 4.542544 5.060191 4.349725 5.134367 5.134215 30 C 4.255299 4.381172 3.848754 4.428260 4.667725 31 C 3.599576 3.107399 2.563101 3.124952 3.631337 32 H 3.129127 4.455204 5.201352 6.626735 7.606012 33 H 1.080601 2.859964 3.521806 4.816865 5.830532 34 H 4.312301 2.637355 1.925019 2.510556 3.102113 35 H 4.890775 2.755426 2.167086 1.092520 2.155594 36 H 8.137394 5.728438 5.870739 4.953830 5.686776 37 H 8.555256 6.479473 6.781966 6.302920 7.068909 38 H 10.013981 8.261075 8.516932 8.265704 8.884582 39 H 8.574120 7.251003 6.928488 7.068252 7.214765 40 H 6.824536 5.132213 4.629172 4.609155 4.786265 41 H 3.866249 3.800732 2.722478 3.871731 3.835276 42 H 5.366194 6.104444 5.432529 6.186615 6.103314 43 H 4.921711 5.064259 4.697782 5.102218 5.381306 44 H 2.748696 1.090822 2.189076 2.815696 4.233305 45 H 3.312154 1.090552 2.180855 2.756624 4.192755 46 H 5.999135 4.214108 2.776124 2.167620 1.091815 47 H 6.795967 4.718342 3.511370 2.173249 1.092585 48 H 5.799637 4.243655 2.822997 2.173449 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432104 0.000000 18 C 2.226415 1.365928 0.000000 19 C 7.736598 6.614950 5.704191 0.000000 20 C 3.596196 2.537574 1.474790 4.229502 0.000000 21 C 4.717056 3.035915 2.503720 3.720471 1.399705 22 C 5.972923 4.412319 3.775669 2.453973 2.420680 23 C 6.317341 5.203704 4.268156 1.436048 2.793456 24 C 5.537446 4.938046 3.764287 2.455231 2.420249 25 C 4.154596 3.755560 2.486372 3.722115 1.399244 26 C 3.866644 6.242950 5.753677 10.278369 6.758732 27 C 4.884798 7.246064 6.565747 10.526903 7.380063 28 C 6.140790 8.539171 7.919702 11.865025 8.761972 29 C 6.585656 8.989632 8.556595 12.904643 9.549851 30 C 5.872363 8.207766 7.956102 12.711730 9.085139 31 C 4.525011 6.841377 6.597615 11.465455 7.750616 32 H 6.780074 7.966996 7.062614 8.829133 7.132877 33 H 5.700976 7.616108 7.188862 11.217135 8.037734 34 H 2.481466 4.224690 3.204931 7.087621 3.796213 35 H 2.119684 4.264091 4.328122 9.794136 5.699118 36 H 3.490841 1.079674 2.207517 6.609668 2.938110 37 H 4.822435 2.754823 2.728496 4.585924 2.160051 38 H 6.860761 5.079432 4.649804 2.673075 3.404081 39 H 6.179343 5.874707 4.633346 2.675298 3.403529 40 H 3.775066 4.020368 2.684433 4.596287 2.149503 41 H 4.907983 7.152655 6.297712 9.772871 6.925350 42 H 7.651344 10.057713 9.634842 13.924582 10.622282 43 H 6.514098 8.762511 8.651958 13.599496 9.855863 44 H 3.363594 5.099486 4.955984 9.799518 6.064731 45 H 2.570065 3.919335 3.501428 8.039295 4.420389 46 H 2.772228 4.812523 4.207012 8.592374 5.106200 47 H 2.698708 4.503852 4.416089 9.461404 5.608354 48 H 3.440159 5.718018 5.414216 10.252386 6.540138 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787042 2.424278 1.398648 0.000000 25 C 2.412897 2.787972 2.408521 1.386192 0.000000 26 C 8.012339 9.052167 9.014339 7.922952 6.718137 27 C 8.692169 9.598413 9.362321 8.159038 7.080277 28 C 10.075398 10.982301 10.724433 9.501532 8.446440 29 C 10.825166 11.831724 11.701266 10.534222 9.397821 30 C 10.295021 11.401559 11.433223 10.360138 9.134956 31 C 8.937176 10.067634 10.158366 9.135156 7.878176 32 H 7.880326 8.312038 8.045060 7.305339 6.819412 33 H 9.037180 9.991968 10.050067 9.160594 8.115528 34 H 5.110752 5.994711 5.835201 4.726588 3.549385 35 H 6.792862 8.061743 8.388447 7.536657 6.163748 36 H 2.942338 4.260803 5.270690 5.277374 4.277872 37 H 1.084641 2.134103 3.386310 3.871412 3.400324 38 H 2.147905 1.083961 2.155578 3.405555 3.871897 39 H 3.871040 3.405689 2.155061 1.084010 2.148116 40 H 3.393804 3.871542 3.392019 2.143662 1.083587 41 H 8.256338 9.047704 8.679566 7.423700 6.446636 42 H 11.903520 12.899126 12.741093 11.554641 10.439849 43 H 11.018200 12.176894 12.292379 11.266042 10.008233 44 H 7.000154 8.154214 8.478729 7.726774 6.501447 45 H 5.336893 6.428505 6.730394 6.030546 4.854762 46 H 6.465627 7.451446 7.321032 6.159134 4.928325 47 H 6.815444 7.970585 8.111172 7.135694 5.820629 48 H 7.845781 8.947527 8.940207 7.825690 6.543629 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406046 1.385569 0.000000 29 C 2.823991 2.428310 1.385236 0.000000 30 C 2.442497 2.786107 2.381921 1.390372 0.000000 31 C 1.394707 2.379139 2.721583 2.393541 1.384112 32 H 5.588968 5.528935 6.322388 7.096204 7.144109 33 H 3.023781 3.480609 3.855678 3.864003 3.446738 34 H 3.197696 3.607144 4.991980 5.876001 5.636105 35 H 2.754821 4.036850 4.995663 5.051039 4.095074 36 H 7.296116 8.320902 9.608756 10.028336 9.201685 37 H 8.305323 9.125423 10.493571 11.128389 10.474048 38 H 10.022519 10.613307 11.997794 12.816819 12.340976 39 H 8.154269 8.206785 9.497279 10.623201 10.590217 40 H 5.914925 6.162807 7.507646 8.508333 8.336461 41 H 2.145054 1.081633 2.146788 3.402989 3.867633 42 H 3.906949 3.403545 2.146329 1.083171 2.163018 43 H 3.409394 3.869069 3.378798 2.163070 1.083478 44 H 2.742120 3.978634 4.912106 4.969484 4.043565 45 H 3.460849 4.470141 5.690288 6.118069 5.425888 46 H 3.332981 3.680938 4.777415 5.484348 5.256274 47 H 4.013237 4.746124 5.673330 5.998704 5.435527 48 H 2.670711 3.206771 3.962165 4.280351 3.887622 31 32 33 34 35 31 C 0.000000 32 H 6.439351 0.000000 33 H 2.994004 4.160187 0.000000 34 H 4.436747 4.953841 4.880524 0.000000 35 H 2.819280 7.125997 4.743033 3.509937 0.000000 36 H 7.838012 8.775882 8.548827 5.263610 5.209440 37 H 9.094860 8.332847 9.212056 5.639305 6.803588 38 H 10.992861 9.053528 10.826022 7.014391 8.929216 39 H 9.440690 7.361162 9.436581 5.011214 8.075687 40 H 7.137040 6.476433 7.538098 2.776224 5.624048 41 H 3.366584 5.174909 4.046709 3.163936 4.519910 42 H 3.386849 7.860300 4.626162 6.928855 6.059033 43 H 2.134960 7.939523 3.984734 6.557968 4.567202 44 H 2.809850 5.157845 2.720556 3.624613 2.575024 45 H 4.109242 4.588661 3.807004 2.528596 3.066311 46 H 4.263263 7.366553 6.151099 2.671093 3.060887 47 H 4.439904 8.572616 6.761813 3.919021 2.516849 48 H 3.085704 7.837839 5.633210 3.762622 2.474315 36 37 38 39 40 36 H 0.000000 37 H 2.338288 0.000000 38 H 4.727931 2.459891 0.000000 39 H 6.287883 4.955364 4.299529 0.000000 40 H 4.742967 4.295672 4.955475 2.474569 0.000000 41 H 8.228365 8.801347 10.084874 7.368902 5.484662 42 H 11.092437 12.211530 13.888565 11.603291 9.530813 43 H 9.706869 11.113060 13.084268 11.548896 9.251657 44 H 5.990024 6.998967 8.950084 8.253407 6.082950 45 H 4.825430 5.436182 7.240015 6.608402 4.563953 46 H 5.823887 6.904163 8.479701 6.379533 4.038245 47 H 5.396302 7.008785 8.906573 7.545442 5.146867 48 H 6.716041 8.127216 9.939005 8.087317 5.699843 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521030 0.000000 44 H 4.460339 5.965938 4.524004 0.000000 45 H 4.538978 7.172938 6.080313 1.773378 0.000000 46 H 3.519559 6.445665 6.091342 4.761692 4.401857 47 H 4.914036 6.919828 6.017076 4.919038 4.847803 48 H 3.562764 5.182941 4.587407 4.429188 4.751758 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773577 1.771996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327642 0.0729493 0.0654665 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5785026174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5360518133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000008 0.000002 -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 9.66D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3606 3440. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3667 3480. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000116 0.000000437 -0.000001010 2 9 -0.000000859 0.000001576 0.000000377 3 9 -0.000001667 0.000001314 0.000000634 4 8 -0.000001755 0.000000565 0.000001472 5 7 0.000002299 -0.000001547 0.000000655 6 7 -0.000001813 -0.000001230 0.000001409 7 7 0.000001434 0.000000867 -0.000000498 8 7 -0.000000956 0.000000678 -0.000001294 9 7 -0.000000959 -0.000002048 -0.000002757 10 6 -0.000002079 -0.000000504 -0.000001381 11 6 0.000001684 0.000001165 0.000002674 12 6 0.000002459 -0.000000622 0.000001778 13 6 0.000000866 -0.000000787 0.000001000 14 6 -0.000000225 -0.000000123 0.000001728 15 6 -0.000000425 0.000000274 -0.000001060 16 6 0.000000892 0.000001277 0.000001332 17 6 0.000000784 0.000001048 0.000000163 18 6 0.000000353 -0.000002140 -0.000000555 19 6 0.000000074 -0.000000478 0.000000071 20 6 0.000000858 -0.000001026 -0.000000745 21 6 0.000000767 -0.000000790 -0.000001168 22 6 -0.000000664 -0.000001042 -0.000001890 23 6 0.000000871 -0.000002965 -0.000000419 24 6 -0.000001406 -0.000000354 -0.000000888 25 6 -0.000000417 -0.000000617 0.000000116 26 6 0.000000440 0.000000053 0.000000661 27 6 -0.000000431 0.000000190 0.000001050 28 6 0.000002326 0.000000317 -0.000000815 29 6 -0.000000552 0.000001173 0.000000292 30 6 -0.000000459 0.000001465 0.000000925 31 6 0.000000542 0.000000989 -0.000000174 32 1 0.000000736 -0.000000922 0.000000392 33 1 0.000000495 0.000000591 0.000000172 34 1 0.000000234 0.000001158 -0.000001767 35 1 -0.000000521 0.000000752 0.000000617 36 1 -0.000000140 -0.000000390 -0.000000189 37 1 -0.000000271 -0.000000979 -0.000000383 38 1 0.000000118 -0.000001428 -0.000000409 39 1 -0.000000353 -0.000001280 -0.000001181 40 1 -0.000000357 -0.000000732 -0.000000070 41 1 -0.000000799 0.000000657 -0.000000013 42 1 -0.000000009 0.000001262 0.000000406 43 1 0.000000007 0.000001646 0.000000801 44 1 0.000000532 0.000000523 0.000000965 45 1 0.000000111 0.000000171 -0.000000215 46 1 -0.000000784 0.000000902 -0.000000514 47 1 -0.000000628 0.000000402 -0.000000132 48 1 -0.000000239 0.000000551 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002965 RMS 0.000001046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002646 RMS 0.000000652 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 DE= 2.95D-10 DEPred=-3.34D-11 R=-8.82D+00 Trust test=-8.82D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 ITU= -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00202 0.00303 0.00353 0.00419 Eigenvalues --- 0.00580 0.00610 0.01015 0.01063 0.01182 Eigenvalues --- 0.01470 0.01672 0.01737 0.01831 0.01864 Eigenvalues --- 0.01957 0.02009 0.02062 0.02140 0.02159 Eigenvalues --- 0.02168 0.02179 0.02204 0.02240 0.02271 Eigenvalues --- 0.02300 0.02344 0.02407 0.02528 0.02696 Eigenvalues --- 0.02946 0.03180 0.03320 0.03829 0.04236 Eigenvalues --- 0.04274 0.04718 0.04917 0.05280 0.05441 Eigenvalues --- 0.05501 0.05707 0.06184 0.06346 0.06745 Eigenvalues --- 0.07283 0.07888 0.08437 0.08804 0.10312 Eigenvalues --- 0.11706 0.12308 0.12883 0.13745 0.14069 Eigenvalues --- 0.14519 0.14837 0.15136 0.15266 0.15365 Eigenvalues --- 0.15637 0.15782 0.16010 0.16237 0.16389 Eigenvalues --- 0.17519 0.17909 0.18653 0.18910 0.19539 Eigenvalues --- 0.20414 0.20908 0.21086 0.21819 0.21940 Eigenvalues --- 0.22140 0.22508 0.23148 0.23413 0.23641 Eigenvalues --- 0.24190 0.24532 0.25283 0.25940 0.27010 Eigenvalues --- 0.27665 0.27862 0.28919 0.29831 0.31062 Eigenvalues --- 0.31661 0.32354 0.33060 0.33616 0.34080 Eigenvalues --- 0.34365 0.34500 0.34651 0.34866 0.35097 Eigenvalues --- 0.35350 0.35489 0.35556 0.35643 0.35696 Eigenvalues --- 0.35925 0.36036 0.36358 0.36520 0.36852 Eigenvalues --- 0.37732 0.37972 0.38669 0.39380 0.40429 Eigenvalues --- 0.41329 0.42512 0.43986 0.44383 0.44775 Eigenvalues --- 0.45429 0.46293 0.46843 0.47320 0.47705 Eigenvalues --- 0.48593 0.49345 0.50086 0.50322 0.50993 Eigenvalues --- 0.51383 0.52542 0.53436 0.54641 0.57855 Eigenvalues --- 0.60811 0.65171 1.25900 Eigenvalue 1 is 1.11D-06 Eigenvector: D65 D67 D63 D76 D74 1 0.32044 0.31314 0.28304 -0.20002 -0.17384 D6 D7 D5 D56 D54 1 0.15485 0.14478 0.13992 0.13757 0.13528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 155 154 153 152 151 RFO step: Lambda=-1.89230560D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01559 0.35998 0.29867 0.01982 0.30594 Iteration 1 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 -0.00001 2.64963 R6 1.83773 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 -0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84636 0.00000 -0.00001 0.00000 -0.00001 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78668 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 -0.00001 0.00000 -0.00001 1.91616 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92716 0.00000 -0.00001 0.00000 -0.00001 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90343 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89977 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 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0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09807 0.00000 -0.00001 0.00000 0.00000 2.09806 A67 2.14012 0.00000 0.00001 0.00000 0.00001 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07081 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 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3.05418 D32 -1.11306 0.00000 -0.00001 0.00000 -0.00001 -1.11307 D33 3.05821 0.00000 -0.00001 0.00000 -0.00001 3.05820 D34 -1.10049 0.00000 -0.00001 0.00000 -0.00001 -1.10050 D35 1.01544 0.00000 -0.00001 0.00000 -0.00001 1.01543 D36 -1.12959 0.00000 -0.00002 0.00000 -0.00001 -1.12960 D37 0.99490 0.00000 -0.00002 0.00000 -0.00001 0.99488 D38 3.11083 0.00000 -0.00001 0.00000 -0.00001 3.11082 D39 -1.03089 0.00000 0.00000 0.00000 0.00001 -1.03088 D40 1.10092 0.00000 0.00000 0.00000 0.00000 1.10092 D41 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D42 3.13566 0.00000 0.00001 0.00000 0.00001 3.13567 D43 -1.01572 0.00000 0.00001 0.00000 0.00001 -1.01571 D44 1.04693 0.00000 0.00000 0.00000 0.00000 1.04694 D45 1.03181 0.00000 0.00000 0.00000 0.00000 1.03181 D46 -3.11957 0.00000 0.00000 0.00000 0.00000 -3.11957 D47 -1.05692 0.00000 0.00000 0.00000 0.00000 -1.05692 D48 -0.03449 0.00000 0.00001 0.00000 0.00001 -0.03449 D49 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D50 2.03895 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01723 0.00000 -0.00001 0.00000 -0.00001 0.01722 D89 3.13986 0.00000 -0.00001 0.00000 -0.00001 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00831 0.00000 -0.00001 0.00000 -0.00001 0.00830 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13977 0.00000 0.00001 0.00000 0.00001 3.13979 D94 0.00054 0.00000 0.00001 0.00000 0.00001 0.00055 D95 -0.00537 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10715 0.00000 -0.00001 0.00000 -0.00001 -3.10716 D102 0.02516 0.00000 -0.00001 0.00000 -0.00001 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00001 0.00000 0.00000 -0.02554 D106 3.10528 0.00000 0.00001 0.00000 0.00001 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00137 0.00000 0.00000 0.00000 0.00001 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 -0.00001 0.00038 D118 3.14131 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.606688D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989280 7.925934 6.668458 2 9 0 -2.028057 10.802609 2.837266 3 9 0 2.391048 9.503381 -0.018430 4 8 0 1.075309 8.397800 4.446918 5 7 0 1.120144 11.156049 5.091848 6 7 0 2.129768 10.893243 5.951670 7 7 0 2.734166 12.507213 4.485915 8 7 0 -0.506310 7.357941 6.483815 9 7 0 3.780768 4.283878 11.991847 10 6 0 3.069058 11.728008 5.548371 11 6 0 1.502071 12.113194 4.226200 12 6 0 -0.106728 10.393194 5.136837 13 6 0 -0.065837 9.168226 4.182018 14 6 0 -1.361370 8.310765 4.364325 15 6 0 -1.360459 7.093220 3.428875 16 6 0 -1.492525 7.854232 5.793693 17 6 0 -2.206020 7.240209 8.036240 18 6 0 -0.887196 7.011806 7.763669 19 6 0 2.993718 4.748818 11.278659 20 6 0 0.112506 6.436677 8.682813 21 6 0 -0.104905 6.412625 10.065319 22 6 0 0.834174 5.857648 10.919686 23 6 0 2.016733 5.323055 10.396626 24 6 0 2.249637 5.351299 9.017795 25 6 0 1.301597 5.905084 8.171588 26 6 0 0.050723 9.656784 2.740814 27 6 0 1.176468 9.341436 1.982416 28 6 0 1.295306 9.822031 0.688310 29 6 0 0.327045 10.619298 0.100333 30 6 0 -0.801629 10.940772 0.845909 31 6 0 -0.918369 10.458465 2.138007 32 1 0 4.028771 11.781399 6.041995 33 1 0 0.858204 12.485140 3.442113 34 1 0 0.938897 7.978452 5.313670 35 1 0 -2.220435 8.942554 4.126733 36 1 0 -2.753925 7.027400 8.941893 37 1 0 -1.006042 6.846931 10.484577 38 1 0 0.661388 5.844266 11.989704 39 1 0 3.168005 4.938869 8.615822 40 1 0 1.476351 5.924373 7.102361 41 1 0 1.956667 8.728663 2.413376 42 1 0 0.456215 10.978439 -0.913369 43 1 0 -1.590930 11.560763 0.437814 44 1 0 -0.943694 11.046089 4.885621 45 1 0 -0.221450 10.056421 6.167721 46 1 0 -0.473945 6.482385 3.610621 47 1 0 -2.250566 6.482287 3.596845 48 1 0 -1.354429 7.413686 2.384653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886434 0.000000 3 F 8.726438 5.419546 0.000000 4 O 4.656048 4.243226 4.784643 0.000000 5 N 5.459552 3.888346 5.519189 2.832999 0.000000 6 N 5.960148 5.195694 6.135313 3.098934 1.351924 7 N 7.649147 5.320008 5.424929 4.431771 2.190403 8 N 2.553792 5.242020 7.434836 2.780607 4.359879 9 N 9.350755 12.650797 13.168951 9.009430 10.095328 10 C 7.239739 5.846968 6.033070 4.034664 2.081782 11 C 6.608328 4.013549 5.061451 3.746331 1.345861 12 C 4.091741 3.024426 5.797191 2.419669 1.445402 13 C 4.033881 2.886151 4.877742 1.402121 2.487123 14 C 2.847317 2.997610 5.891648 2.439631 3.844846 15 C 3.720399 3.815135 5.636185 2.944709 5.042366 16 C 1.735117 4.209534 7.182103 2.950092 4.268562 17 C 1.718879 6.304894 9.546343 4.999036 5.921707 18 C 2.540448 6.319905 8.804311 4.095515 5.323795 19 C 8.194163 11.537926 12.271646 7.979226 9.101622 20 C 3.987053 7.603537 9.503054 4.766109 6.015216 21 C 4.706208 8.672671 10.838106 6.074558 6.981134 22 C 6.080260 9.898006 11.634329 6.957532 7.881531 23 C 6.762721 10.174957 11.228919 6.763088 7.935260 24 C 6.292408 9.285170 9.945508 5.617217 7.098164 25 C 4.975426 7.970404 9.011716 4.487539 6.090185 26 C 5.259643 2.375615 3.621336 2.354911 2.986439 27 C 6.427759 3.624193 2.346234 2.640919 3.600634 28 C 7.597041 4.077289 1.342263 4.025415 4.604501 29 C 7.835335 3.615371 2.349358 4.938396 5.082551 30 C 6.912101 2.342801 3.606434 4.791333 4.665571 31 C 5.588146 1.356026 4.063821 3.681327 3.656137 32 H 8.031819 6.921957 6.678342 4.766126 3.123132 33 H 6.782241 3.395181 4.818283 4.214631 2.134648 34 H 4.155573 4.786570 5.732838 0.972481 3.190482 35 H 2.843414 2.271462 6.225968 3.355772 4.121951 36 H 2.455864 7.214261 10.624905 6.061834 6.846678 37 H 4.433988 8.670252 11.353858 6.571951 7.222928 38 H 6.780589 10.751065 12.671863 7.974051 8.718137 39 H 7.115261 9.735205 9.797384 5.807180 7.434073 40 H 4.912879 7.366756 8.021946 3.651034 5.616002 41 H 6.573621 4.512090 2.588929 2.240883 3.710281 42 H 8.869799 4.502199 2.592352 5.981276 6.044418 43 H 7.347672 2.554066 4.505233 5.760736 5.401273 44 H 4.135009 2.330426 6.127819 3.358909 2.077029 45 H 3.528540 3.861678 6.737912 2.719149 2.041216 46 H 4.214393 4.655929 5.523097 2.601614 5.155413 47 H 3.473416 4.392226 6.613758 3.931063 5.953215 48 H 4.613688 3.484743 4.916322 3.335422 5.240009 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441896 6.403693 0.000000 9 N 9.104573 11.182917 7.626750 0.000000 10 C 1.319753 1.359458 5.723267 9.871170 0.000000 11 C 2.204434 1.319379 5.634079 11.260370 2.086134 12 C 2.432265 3.600479 3.344664 9.971336 3.469395 13 C 3.305757 4.368203 2.961321 9.982318 4.271647 14 C 4.623515 5.865012 2.476134 10.041738 5.719109 15 C 5.743375 6.869833 3.183129 10.375409 6.752344 16 C 4.730914 6.420703 1.301997 8.886629 5.989521 17 C 6.040624 8.046836 2.304972 7.760693 7.359095 18 C 5.239366 7.352376 1.379460 6.863597 6.542327 19 C 8.177847 10.315107 6.484462 1.159420 9.030558 20 C 5.602630 7.831887 2.463178 5.388915 6.823789 21 C 6.480109 8.736937 3.725845 4.831307 7.663560 22 C 7.191451 9.445639 4.870804 3.508376 8.264796 23 C 7.127230 9.330774 5.081003 2.595465 8.101628 24 C 6.334717 8.484092 4.247695 3.511230 7.305530 25 C 5.522285 7.695749 2.868431 4.834147 6.626585 26 C 4.020056 4.286162 4.427756 11.329738 4.613316 27 C 4.367134 4.326208 5.198903 11.513036 4.689740 28 C 5.435695 4.868503 6.550225 12.830379 5.513541 29 C 6.128866 5.347128 7.216632 13.909488 6.199112 30 C 5.887626 5.310859 6.686545 13.767518 6.141263 31 C 4.901448 4.801151 5.354353 12.542153 5.398324 32 H 2.098379 2.150394 6.350523 9.574710 1.080539 33 H 3.232474 2.146914 6.115719 12.202461 3.146021 34 H 3.212666 4.941441 1.960331 8.143965 4.318777 35 H 5.104884 6.114235 3.317388 10.935160 6.144798 36 H 6.909170 8.944453 3.347115 7.715656 8.216985 37 H 6.837631 9.056042 4.064106 5.635127 8.049688 38 H 8.006633 10.246859 5.828340 3.487886 9.050197 39 H 6.605317 8.632739 4.888553 3.493142 7.450601 40 H 5.142053 7.194558 2.523620 5.648774 6.215607 41 H 4.151492 4.379196 4.951122 10.715903 4.479026 42 H 7.066597 6.056276 8.291731 14.913565 7.010199 43 H 6.685191 5.999112 7.442731 14.673237 6.918183 44 H 3.256684 3.977600 4.043262 10.887906 4.123885 45 H 2.505030 4.191720 2.731822 9.124716 3.742358 46 H 5.631651 6.881617 3.003813 9.653029 6.619992 47 H 6.647485 7.870052 3.484795 10.568162 7.721686 48 H 6.080341 6.861189 4.186352 11.334202 6.941881 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336634 1.553672 0.000000 14 C 4.762020 2.550963 1.564251 0.000000 15 C 5.833519 3.921582 2.559086 1.535411 0.000000 16 C 5.437223 2.966180 2.521808 1.506225 2.487759 17 C 7.211957 4.770208 4.811721 3.916947 4.686618 18 C 6.651800 4.352375 4.260634 3.669833 4.361313 19 C 10.305155 8.899086 8.902492 8.914161 9.277618 20 C 7.349498 5.317521 5.267857 4.932935 5.495866 21 C 8.317101 6.335209 6.496776 6.138646 6.788374 22 C 9.185897 7.409307 7.560829 7.335595 7.902867 23 C 9.189397 7.607942 7.598934 7.531709 7.942825 24 C 8.321146 6.784910 6.581421 6.591858 6.877726 25 C 7.358458 5.597877 5.332415 5.232011 5.567005 26 C 3.216634 2.511576 1.526219 2.538024 3.006114 27 C 3.580954 3.564149 2.532108 3.629930 3.685473 28 C 4.220053 4.699076 3.806070 4.780684 4.691502 29 C 4.542597 5.060202 4.349726 5.134365 5.134207 30 C 4.255346 4.381186 3.848757 4.428262 4.667726 31 C 3.599612 3.107411 2.563105 3.124958 3.631344 32 H 3.129124 4.455197 5.201347 6.626726 7.606000 33 H 1.080602 2.859969 3.521822 4.816886 5.830561 34 H 4.312290 2.637343 1.925017 2.510560 3.102116 35 H 4.890798 2.755436 2.167089 1.092521 2.155598 36 H 8.137356 5.728410 5.870721 4.953823 5.686779 37 H 8.555200 6.479435 6.781936 6.302900 7.068890 38 H 10.013900 8.261025 8.516897 8.265686 8.884568 39 H 8.574092 7.250991 6.928479 7.068249 7.214751 40 H 6.824549 5.132230 4.629183 4.609161 4.786250 41 H 3.866269 3.800724 2.722468 3.871720 3.835263 42 H 5.366252 6.104458 5.432530 6.186612 6.103304 43 H 4.921758 5.064276 4.697787 5.102223 5.381311 44 H 2.748693 1.090823 2.189078 2.815706 4.233318 45 H 3.312151 1.090551 2.180854 2.756623 4.192754 46 H 5.999132 4.214096 2.776110 2.167618 1.091814 47 H 6.795990 4.718349 3.511372 2.173253 1.092585 48 H 5.799678 4.243671 2.823012 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614952 5.704188 0.000000 20 C 3.596192 2.537574 1.474788 4.229500 0.000000 21 C 4.717045 3.035909 2.503715 3.720472 1.399704 22 C 5.972913 4.412314 3.775664 2.453976 2.420678 23 C 6.317337 5.203705 4.268155 1.436047 2.793455 24 C 5.537445 4.938047 3.764285 2.455228 2.420246 25 C 4.154598 3.755563 2.486372 3.722112 1.399242 26 C 3.866637 6.242937 5.753666 10.278334 6.758717 27 C 4.884786 7.246044 6.565727 10.526855 7.380037 28 C 6.140779 8.539154 7.919684 11.864973 8.761947 29 C 6.585649 8.989620 8.556582 12.904598 9.549832 30 C 5.872362 8.207761 7.956099 12.711697 9.085129 31 C 4.525011 6.841372 6.597614 11.465427 7.750610 32 H 6.780045 7.966934 7.062571 8.828997 7.132819 33 H 5.700979 7.616087 7.188856 11.217066 8.037717 34 H 2.481465 4.224677 3.204921 7.087590 3.796198 35 H 2.119682 4.264086 4.328120 9.794124 5.699113 36 H 3.490838 1.079674 2.207517 6.609676 2.938112 37 H 4.822418 2.754809 2.728488 4.585927 2.160049 38 H 6.860748 5.079426 4.649799 2.673080 3.404079 39 H 6.179344 5.874710 4.633345 2.675294 3.403526 40 H 3.775076 4.020374 2.684436 4.596281 2.149502 41 H 4.907963 7.152626 6.297682 9.772814 6.925313 42 H 7.651336 10.057702 9.634829 13.924534 10.622262 43 H 6.514100 8.762511 8.651960 13.599468 9.855859 44 H 3.363594 5.099470 4.955986 9.799479 6.064726 45 H 2.570051 3.919302 3.501420 8.039256 4.420379 46 H 2.772233 4.812534 4.207003 8.592366 5.106187 47 H 2.698704 4.503849 4.416061 9.461379 5.608320 48 H 3.440160 5.718018 5.414206 10.252378 6.540126 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012313 9.052137 9.014314 7.922936 6.718128 27 C 8.692133 9.598372 9.362284 8.159010 7.080256 28 C 10.075363 10.982260 10.724395 9.501501 8.446418 29 C 10.825138 11.831690 11.701234 10.534197 9.397804 30 C 10.295002 11.401535 11.433202 10.360124 9.134949 31 C 8.937160 10.067613 10.158349 9.135146 7.878174 32 H 7.880238 8.311928 8.044956 7.305265 6.819364 33 H 9.037139 9.991914 10.050020 9.160568 8.115521 34 H 5.110725 5.994681 5.835179 4.726576 3.549381 35 H 6.792850 8.061730 8.388440 7.536654 6.163748 36 H 2.942336 4.260803 5.270694 5.277377 4.277876 37 H 1.084641 2.134103 3.386311 3.871410 3.400322 38 H 2.147904 1.083961 2.155579 3.405554 3.871896 39 H 3.871038 3.405688 2.155061 1.084011 2.148114 40 H 3.393801 3.871540 3.392017 2.143659 1.083586 41 H 8.256292 9.047654 8.679519 7.423663 6.446606 42 H 11.903492 12.899091 12.741059 11.554614 10.439830 43 H 11.018188 12.176876 12.292362 11.266032 10.008231 44 H 7.000131 8.154182 8.478704 7.726763 6.501450 45 H 5.336862 6.428469 6.730368 6.030536 4.854766 46 H 6.465616 7.451437 7.321024 6.159123 4.928311 47 H 6.815415 7.970558 8.111146 7.135661 5.820593 48 H 7.845767 8.947515 8.940200 7.825682 6.543620 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384112 32 H 5.588976 5.528946 6.322413 7.096239 7.144140 33 H 3.023813 3.480644 3.855728 3.864063 3.446794 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754825 4.036850 4.995665 5.051042 4.095082 36 H 7.296102 8.320882 9.608740 10.028324 9.201679 37 H 8.305293 9.125385 10.493535 11.128360 10.474027 38 H 10.022483 10.613262 11.997749 12.816780 12.340947 39 H 8.154256 8.206759 9.497248 10.623176 10.590202 40 H 5.914930 6.162798 7.507634 8.508326 8.336465 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378801 2.163071 1.083478 44 H 2.742122 3.978635 4.912114 4.969498 4.043581 45 H 3.460850 4.470141 5.690294 6.118078 5.425898 46 H 3.332963 3.680907 4.777382 5.484318 5.256256 47 H 4.013247 4.746122 5.673330 5.998711 5.435546 48 H 2.670728 3.206782 3.962171 4.280353 3.887629 31 32 33 34 35 31 C 0.000000 32 H 6.439369 0.000000 33 H 2.994047 4.160184 0.000000 34 H 4.436748 4.953805 4.880520 0.000000 35 H 2.819290 7.125998 4.743062 3.509942 0.000000 36 H 7.838006 8.775813 8.548801 5.263596 5.209433 37 H 9.094839 8.332758 9.212010 5.639274 6.803570 38 H 10.992834 9.053401 10.825953 7.014357 8.929200 39 H 9.440682 7.361095 9.436559 5.011207 8.075686 40 H 7.137050 6.476417 7.538115 2.776241 5.624056 41 H 3.366582 5.174910 4.046731 3.163918 4.519904 42 H 3.386850 7.860343 4.626226 6.928847 6.059036 43 H 2.134960 7.939557 3.984789 6.557968 4.567212 44 H 2.809863 5.157838 2.720556 3.624607 2.575042 45 H 4.109250 4.588653 3.807003 2.528589 3.066313 46 H 4.263251 7.366518 6.151104 2.671088 3.060887 47 H 4.439927 8.572597 6.761852 3.919014 2.516864 48 H 3.085719 7.837851 5.633259 3.762637 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338276 0.000000 38 H 4.727930 2.459892 0.000000 39 H 6.287888 4.955362 4.299529 0.000000 40 H 4.742972 4.295670 4.955473 2.474566 0.000000 41 H 8.228336 8.801298 10.084818 7.368868 5.484645 42 H 11.092426 12.211500 13.888525 11.603262 9.530802 43 H 9.706869 11.113045 13.084244 11.548886 9.251664 44 H 5.990004 6.998938 8.950042 8.253400 6.082971 45 H 4.825394 5.436143 7.239968 6.608399 4.563979 46 H 5.823901 6.904151 8.479694 6.379520 4.038227 47 H 5.396301 7.008756 8.906550 7.545408 5.146826 48 H 6.716041 8.127198 9.938994 8.087310 5.699836 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460332 5.965955 4.524024 0.000000 45 H 4.538970 7.172949 6.080326 1.773376 0.000000 46 H 3.519522 6.445633 6.091328 4.761689 4.401846 47 H 4.914022 6.919832 6.017102 4.919060 4.847799 48 H 3.562772 5.182938 4.587414 4.429210 4.751768 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729498 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5807021010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5382513208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000002 0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3279 3019. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3643 3487. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000074 0.000000098 2 9 0.000000242 0.000000959 0.000000623 3 9 -0.000000151 0.000000821 -0.000000010 4 8 0.000000199 0.000000265 -0.000000334 5 7 0.000000308 0.000000282 0.000000270 6 7 0.000000607 -0.000000605 0.000000587 7 7 0.000000393 -0.000000305 0.000000676 8 7 0.000000071 -0.000000005 -0.000000183 9 7 -0.000000075 -0.000002068 -0.000001121 10 6 0.000000675 -0.000000403 0.000000484 11 6 0.000000495 -0.000000155 0.000000561 12 6 0.000000443 0.000000200 0.000000397 13 6 -0.000000329 0.000000443 0.000000063 14 6 -0.000000147 0.000000472 0.000000035 15 6 -0.000000479 0.000000724 -0.000000206 16 6 -0.000000238 0.000000436 0.000000117 17 6 0.000000144 0.000000004 -0.000000124 18 6 -0.000000076 -0.000000381 -0.000000242 19 6 -0.000000576 -0.000001708 -0.000001330 20 6 -0.000000093 -0.000000584 -0.000000549 21 6 0.000000019 -0.000000949 -0.000000469 22 6 0.000000175 -0.000001440 -0.000000567 23 6 0.000000089 -0.000001358 -0.000000750 24 6 -0.000000121 -0.000001190 -0.000000662 25 6 -0.000000281 -0.000000747 -0.000000706 26 6 0.000000011 0.000000759 0.000000173 27 6 -0.000000213 0.000000634 0.000000062 28 6 -0.000000402 0.000000892 0.000000284 29 6 -0.000000014 0.000001150 0.000000505 30 6 -0.000000017 0.000001192 0.000000666 31 6 -0.000000101 0.000001022 0.000000640 32 1 0.000000632 -0.000000795 0.000000467 33 1 0.000000529 0.000000393 0.000000900 34 1 -0.000000218 -0.000000242 0.000000174 35 1 0.000000015 0.000000748 0.000000345 36 1 -0.000000044 -0.000000215 -0.000000045 37 1 0.000000090 -0.000000907 -0.000000258 38 1 0.000000088 -0.000001530 -0.000000705 39 1 -0.000000462 -0.000001145 -0.000001015 40 1 -0.000000329 -0.000000565 -0.000000664 41 1 -0.000000177 0.000000342 -0.000000078 42 1 -0.000000105 0.000001409 0.000000542 43 1 0.000000133 0.000001429 0.000000858 44 1 0.000000480 0.000000331 0.000000669 45 1 0.000000307 -0.000000126 0.000000471 46 1 -0.000000515 0.000000509 -0.000000391 47 1 -0.000000491 0.000000916 -0.000000217 48 1 -0.000000442 0.000001014 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002068 RMS 0.000000619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000397 RMS 0.000000080 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 DE= -2.31D-10 DEPred=-2.61D-10 R= 8.86D-01 Trust test= 8.86D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00104 0.00194 0.00244 0.00387 Eigenvalues --- 0.00547 0.00766 0.00926 0.01009 0.01151 Eigenvalues --- 0.01343 0.01527 0.01636 0.01796 0.01875 Eigenvalues --- 0.01951 0.01972 0.02045 0.02103 0.02153 Eigenvalues --- 0.02164 0.02168 0.02179 0.02213 0.02225 Eigenvalues --- 0.02262 0.02312 0.02439 0.02503 0.02672 Eigenvalues --- 0.02918 0.02962 0.03391 0.03987 0.04347 Eigenvalues --- 0.04430 0.04691 0.05048 0.05214 0.05456 Eigenvalues --- 0.05775 0.05888 0.06059 0.06263 0.06686 Eigenvalues --- 0.07486 0.07728 0.07976 0.08180 0.10212 Eigenvalues --- 0.11229 0.12440 0.12593 0.13276 0.13952 Eigenvalues --- 0.14314 0.14998 0.15220 0.15332 0.15445 Eigenvalues --- 0.15657 0.15709 0.16007 0.16279 0.16689 Eigenvalues --- 0.17074 0.17732 0.18102 0.18851 0.19190 Eigenvalues --- 0.20021 0.20580 0.21549 0.21600 0.22052 Eigenvalues --- 0.22171 0.22547 0.22880 0.23149 0.23469 Eigenvalues --- 0.24357 0.24563 0.25304 0.25964 0.27287 Eigenvalues --- 0.27430 0.28661 0.29256 0.29771 0.31072 Eigenvalues --- 0.31393 0.32041 0.32872 0.33508 0.33986 Eigenvalues --- 0.34046 0.34518 0.34847 0.34998 0.35114 Eigenvalues --- 0.35402 0.35538 0.35594 0.35702 0.35751 Eigenvalues --- 0.35858 0.36246 0.36470 0.36598 0.36808 Eigenvalues --- 0.37144 0.37684 0.38311 0.39497 0.41091 Eigenvalues --- 0.41176 0.43015 0.43810 0.44205 0.45075 Eigenvalues --- 0.45176 0.46026 0.46760 0.47236 0.47779 Eigenvalues --- 0.48093 0.48783 0.50025 0.50515 0.51536 Eigenvalues --- 0.52110 0.53526 0.53626 0.55956 0.57720 Eigenvalues --- 0.61442 0.64033 1.26348 Eigenvalue 1 is 2.82D-07 Eigenvector: D17 D18 D19 D73 D57 1 0.22375 0.20721 0.20414 0.18380 0.16802 D58 D66 D32 D60 D68 1 0.16024 -0.15587 0.15584 0.15572 -0.15554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 156 155 154 153 152 RFO step: Lambda=-4.06872000D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.19828 0.10176 -0.17082 -0.13691 0.00768 Iteration 1 RMS(Cart)= 0.00023000 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 3.27890 0.00000 0.00000 -0.00001 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 -0.00001 -0.00001 3.24820 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56251 R4 2.53651 0.00000 0.00000 0.00001 0.00001 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 -0.00001 -0.00001 1.83771 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00001 0.00001 2.49398 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 -0.00003 -0.00003 2.49323 R13 2.46042 0.00000 0.00000 0.00001 0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60681 R15 2.19099 0.00000 0.00000 0.00001 0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 -0.00001 -0.00001 2.93600 R19 2.06136 0.00000 0.00000 0.00001 0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00001 0.00001 2.06085 R21 2.95601 0.00000 0.00000 0.00002 0.00002 2.95602 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90151 0.00000 0.00000 -0.00002 -0.00002 2.90148 R24 2.84635 0.00000 0.00000 -0.00001 -0.00001 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 -0.00001 -0.00001 2.06322 R27 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71374 0.00000 0.00000 -0.00003 -0.00003 2.71370 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 -0.00001 -0.00001 2.64418 R35 2.61835 0.00000 0.00000 -0.00001 -0.00001 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 -0.00003 -0.00003 2.64412 R38 2.04839 0.00000 0.00000 -0.00001 -0.00001 2.04838 R39 2.64306 0.00000 0.00000 -0.00002 -0.00002 2.64304 R40 2.61952 0.00000 0.00000 0.00001 0.00001 2.61953 R41 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R42 2.04768 0.00000 0.00000 0.00001 0.00001 2.04769 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 -0.00001 -0.00002 2.63560 R45 2.61835 0.00000 0.00000 -0.00001 -0.00001 2.61834 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61772 0.00000 0.00000 0.00001 0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86624 0.00000 0.00000 0.00001 0.00001 1.86625 A3 1.91282 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.10773 0.00000 0.00000 -0.00001 -0.00001 2.10772 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 -0.00001 -0.00001 1.78666 A7 1.78515 0.00000 0.00000 0.00000 0.00001 1.78515 A8 1.95873 0.00000 0.00000 -0.00001 -0.00001 1.95872 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 -0.00001 -0.00001 2.12208 A11 2.15017 0.00000 0.00000 0.00001 0.00001 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 -0.00002 -0.00003 2.14407 A14 2.20988 0.00000 0.00000 0.00002 0.00002 2.20991 A15 1.95482 0.00000 0.00000 0.00002 0.00002 1.95484 A16 1.90521 0.00000 0.00000 -0.00003 -0.00003 1.90518 A17 1.85636 0.00000 0.00000 0.00001 0.00001 1.85637 A18 1.92897 0.00000 0.00000 0.00002 0.00002 1.92899 A19 1.91795 0.00000 0.00000 -0.00003 -0.00003 1.91792 A20 1.89844 0.00000 0.00000 0.00001 0.00001 1.89845 A21 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A22 1.92927 0.00000 0.00000 -0.00002 -0.00002 1.92925 A23 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86725 A24 1.91640 0.00000 0.00000 0.00002 0.00001 1.91642 A25 1.90705 0.00000 0.00000 0.00002 0.00002 1.90706 A26 1.92706 0.00000 0.00000 -0.00001 0.00000 1.92706 A27 1.94248 0.00000 0.00000 -0.00001 -0.00001 1.94247 A28 1.92715 0.00000 0.00000 -0.00001 -0.00001 1.92715 A29 1.88483 0.00000 0.00000 0.00001 0.00001 1.88484 A30 1.91544 0.00000 0.00000 0.00001 0.00001 1.91546 A31 1.90344 0.00000 0.00000 -0.00001 -0.00001 1.90343 A32 1.88934 0.00000 0.00000 0.00000 0.00001 1.88934 A33 1.92060 0.00000 0.00000 0.00002 0.00002 1.92061 A34 1.92757 0.00000 0.00000 -0.00002 -0.00002 1.92755 A35 1.92814 0.00000 0.00000 -0.00002 -0.00002 1.92812 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00001 0.00001 1.89526 A38 1.89180 0.00000 0.00000 0.00001 0.00001 1.89181 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98443 A40 2.14244 0.00000 0.00000 -0.00003 -0.00003 2.14241 A41 2.15625 0.00000 0.00000 0.00002 0.00002 2.15628 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 -0.00001 -0.00001 2.11164 A44 2.24516 0.00000 0.00000 0.00002 0.00002 2.24518 A45 1.99300 0.00000 0.00000 0.00001 0.00001 1.99301 A46 2.08165 0.00000 0.00000 0.00001 0.00001 2.08166 A47 2.20847 0.00000 0.00000 -0.00001 -0.00001 2.20846 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00001 0.00001 2.09037 A50 2.07869 0.00000 0.00000 -0.00001 -0.00001 2.07868 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00001 0.00001 2.09898 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00001 0.00001 2.08902 A55 2.10087 0.00000 0.00000 -0.00001 -0.00001 2.10085 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 -0.00002 -0.00002 2.09225 A58 2.09473 0.00000 0.00000 0.00002 0.00002 2.09475 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00001 0.00001 2.09320 A62 2.10022 0.00000 0.00000 -0.00001 -0.00001 2.10021 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 -0.00001 -0.00001 2.08380 A65 2.09345 0.00000 0.00000 0.00001 0.00001 2.09345 A66 2.09806 0.00000 0.00000 0.00002 0.00002 2.09808 A67 2.14013 0.00000 0.00000 -0.00002 -0.00002 2.14011 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00001 0.00001 2.08757 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00001 0.00000 2.07082 A73 2.07573 0.00000 0.00000 -0.00001 -0.00001 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08115 A79 2.11964 0.00000 0.00000 -0.00001 -0.00001 2.11962 A80 2.08239 0.00000 0.00000 0.00002 0.00002 2.08241 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00000 0.00007 0.00007 3.14032 A85 3.14358 0.00000 0.00000 -0.00008 -0.00008 3.14350 D1 -0.00050 0.00000 0.00000 0.00003 0.00003 -0.00047 D2 3.12894 0.00000 0.00000 0.00000 0.00000 3.12894 D3 0.00835 0.00000 0.00000 -0.00005 -0.00005 0.00830 D4 -3.11072 0.00000 0.00000 0.00004 0.00004 -3.11068 D5 1.21920 0.00000 0.00000 0.00001 0.00001 1.21922 D6 -0.89757 0.00000 0.00000 0.00001 0.00001 -0.89756 D7 -2.99646 0.00000 0.00000 0.00003 0.00003 -2.99643 D8 0.00641 0.00000 0.00000 -0.00001 -0.00001 0.00639 D9 3.08282 0.00000 0.00000 0.00004 0.00004 3.08286 D10 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D11 3.13787 0.00000 0.00000 0.00007 0.00007 3.13794 D12 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0.00000 0.00000 -0.00010 -0.00010 -3.14070 D50 2.03895 0.00000 0.00000 -0.00006 -0.00006 2.03889 D51 -1.06715 0.00000 0.00000 -0.00010 -0.00010 -1.06726 D52 -2.13478 0.00000 0.00000 -0.00003 -0.00004 -2.13482 D53 1.04230 0.00000 0.00000 -0.00008 -0.00008 1.04222 D54 1.00279 0.00000 0.00000 0.00010 0.00010 1.00290 D55 3.10062 0.00000 0.00000 0.00010 0.00010 3.10072 D56 -1.08979 0.00000 0.00000 0.00009 0.00009 -1.08970 D57 -1.13577 0.00000 0.00000 0.00011 0.00011 -1.13566 D58 0.96206 0.00000 0.00000 0.00011 0.00011 0.96217 D59 3.05483 0.00000 0.00000 0.00009 0.00010 3.05493 D60 3.08044 0.00000 0.00000 0.00010 0.00011 3.08055 D61 -1.10491 0.00000 0.00000 0.00010 0.00010 -1.10481 D62 0.98786 0.00000 0.00000 0.00009 0.00009 0.98795 D63 2.36426 0.00000 0.00000 -0.00006 -0.00006 2.36421 D64 -0.79068 0.00000 0.00000 -0.00009 -0.00009 -0.79077 D65 -1.77130 0.00000 0.00000 -0.00007 -0.00007 -1.77136 D66 1.35695 0.00000 0.00000 -0.00010 -0.00010 1.35685 D67 0.30438 0.00000 0.00000 -0.00007 -0.00007 0.30431 D68 -2.85057 0.00000 0.00000 -0.00010 -0.00010 -2.85066 D69 -0.01445 0.00000 0.00000 0.00006 0.00006 -0.01439 D70 3.13940 0.00000 0.00000 0.00009 0.00009 3.13949 D71 3.10243 0.00000 0.00000 -0.00004 -0.00004 3.10239 D72 -0.02691 0.00000 0.00000 -0.00001 -0.00001 -0.02692 D73 2.83034 0.00000 0.00000 0.00012 0.00012 2.83046 D74 -0.31031 0.00000 0.00000 0.00007 0.00007 -0.31024 D75 -0.32407 0.00000 0.00000 0.00009 0.00009 -0.32398 D76 2.81847 0.00000 0.00000 0.00004 0.00003 2.81850 D77 3.12989 0.00000 0.00000 -0.00005 -0.00006 3.12983 D78 -0.03199 0.00000 0.00000 -0.00007 -0.00007 -0.03207 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01265 D80 3.10866 0.00000 0.00000 -0.00002 -0.00002 3.10864 D81 -3.13349 0.00000 0.00000 0.00009 0.00009 -3.13340 D82 0.00278 0.00000 0.00000 0.00005 0.00005 0.00284 D83 0.00903 0.00000 0.00000 0.00004 0.00004 0.00907 D84 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D85 0.00728 0.00000 0.00000 -0.00003 -0.00003 0.00725 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11428 0.00000 0.00000 -0.00001 -0.00001 -3.11429 D88 0.01722 0.00000 0.00000 0.00001 0.00001 0.01724 D89 3.13984 0.00000 0.00000 0.00001 0.00002 3.13986 D90 0.00181 0.00000 0.00000 0.00003 0.00003 0.00184 D91 0.00830 0.00000 0.00000 -0.00001 -0.00001 0.00829 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00002 0.00002 3.13981 D94 0.00055 0.00000 0.00000 0.00001 0.00001 0.00056 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 -0.00004 -0.00004 -0.00016 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 -0.00003 -0.00003 3.13907 D100 0.00286 0.00000 0.00000 0.00001 0.00001 0.00287 D101 -3.10716 0.00000 0.00000 -0.00002 -0.00002 -3.10717 D102 0.02516 0.00000 0.00000 -0.00001 -0.00001 0.02514 D103 0.00085 0.00000 0.00000 0.00002 0.00002 0.00087 D104 3.13316 0.00000 0.00000 0.00002 0.00002 3.13319 D105 -0.02554 0.00000 0.00000 0.00000 -0.00001 -0.02555 D106 3.10529 0.00000 0.00000 0.00003 0.00003 3.10531 D107 -3.13267 0.00000 0.00000 -0.00004 -0.00004 -3.13272 D108 -0.00185 0.00000 0.00000 -0.00001 -0.00001 -0.00186 D109 3.14048 0.00000 0.00000 -0.00004 -0.00004 3.14044 D110 0.00073 0.00000 0.00000 -0.00002 -0.00002 0.00071 D111 0.00824 0.00000 0.00000 -0.00005 -0.00005 0.00820 D112 -3.13151 0.00000 0.00000 -0.00002 -0.00002 -3.13153 D113 -3.14111 0.00000 0.00000 0.00003 0.00003 -3.14108 D114 -0.00087 0.00000 0.00000 0.00003 0.00003 -0.00084 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00038 0.00000 0.00000 0.00001 0.00001 0.00039 D118 3.14130 0.00000 0.00000 -0.00001 -0.00001 3.14130 D119 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13983 D120 0.00108 0.00000 0.00000 -0.00001 -0.00001 0.00108 D121 3.13226 0.00000 0.00000 0.00003 0.00003 3.13229 D122 0.00124 0.00000 0.00000 -0.00001 -0.00001 0.00123 D123 -0.00867 0.00000 0.00000 0.00004 0.00004 -0.00863 D124 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001111 0.000006 NO RMS Displacement 0.000230 0.000004 NO Predicted change in Energy=-6.644071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989144 7.926100 6.668524 2 9 0 -2.028126 10.802371 2.837200 3 9 0 2.391102 9.503466 -0.018445 4 8 0 1.075399 8.397886 4.446943 5 7 0 1.120152 11.156240 5.091708 6 7 0 2.129900 10.893477 5.951395 7 7 0 2.733925 12.507651 4.485705 8 7 0 -0.506197 7.357992 6.483887 9 7 0 3.780479 4.283290 11.991881 10 6 0 3.069046 11.728385 5.548047 11 6 0 1.501863 12.113511 4.226101 12 6 0 -0.106647 10.393279 5.136813 13 6 0 -0.065760 9.168292 4.182029 14 6 0 -1.361273 8.310792 4.364376 15 6 0 -1.360319 7.093227 3.428971 16 6 0 -1.492396 7.854315 5.793760 17 6 0 -2.205907 7.240419 8.036335 18 6 0 -0.887102 7.011908 7.763751 19 6 0 2.993437 4.748318 11.278734 20 6 0 0.112544 6.436679 8.682890 21 6 0 -0.104921 6.412536 10.065388 22 6 0 0.834074 5.857407 10.919742 23 6 0 2.016579 5.322719 10.396694 24 6 0 2.249544 5.351047 9.017887 25 6 0 1.301607 5.905020 8.171681 26 6 0 0.050779 9.656783 2.740807 27 6 0 1.176542 9.341484 1.982413 28 6 0 1.295321 9.822019 0.688283 29 6 0 0.326974 10.619159 0.100268 30 6 0 -0.801724 10.940564 0.845836 31 6 0 -0.918395 10.458325 2.137964 32 1 0 4.028813 11.781842 6.041564 33 1 0 0.857822 12.485475 3.442168 34 1 0 0.939002 7.978552 5.313695 35 1 0 -2.220367 8.942537 4.126760 36 1 0 -2.753839 7.027644 8.941982 37 1 0 -1.006027 6.846903 10.484654 38 1 0 0.661238 5.843962 11.989748 39 1 0 3.167873 4.938546 8.615913 40 1 0 1.476405 5.924378 7.102459 41 1 0 1.956798 8.728799 2.413390 42 1 0 0.456098 10.978254 -0.913459 43 1 0 -1.591080 11.560458 0.437701 44 1 0 -0.943676 11.046127 4.885661 45 1 0 -0.221259 10.056494 6.167709 46 1 0 -0.473846 6.482366 3.610794 47 1 0 -2.250465 6.482332 3.596910 48 1 0 -1.354212 7.413677 2.384744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886259 0.000000 3 F 8.726436 5.419542 0.000000 4 O 4.656020 4.243193 4.784670 0.000000 5 N 5.459530 3.888403 5.519115 2.833063 0.000000 6 N 5.960219 5.195737 6.135091 3.098922 1.351923 7 N 7.649107 5.320026 5.424944 4.431972 2.190391 8 N 2.553795 5.241979 7.434899 2.780642 4.360031 9 N 9.350722 12.650948 13.169227 9.009631 10.095899 10 C 7.239787 5.846996 6.032885 4.034760 2.081774 11 C 6.608252 4.013597 5.061546 3.746534 1.345863 12 C 4.091686 3.024509 5.797171 2.419659 1.445400 13 C 4.033841 2.886115 4.877754 1.402123 2.487135 14 C 2.847288 2.997486 5.891681 2.439626 3.844874 15 C 3.720411 3.814958 5.636229 2.944677 5.042371 16 C 1.735114 4.209428 7.182129 2.950078 4.268606 17 C 1.718874 6.304769 9.546379 4.999044 5.921753 18 C 2.540443 6.319846 8.804377 4.095555 5.323944 19 C 8.194121 11.538074 12.271939 7.979448 9.102195 20 C 3.987044 7.603540 9.503170 4.766201 6.015490 21 C 4.706199 8.672720 10.838250 6.074677 6.981478 22 C 6.080243 9.898098 11.634519 6.957687 7.881971 23 C 6.762700 10.175076 11.229159 6.763284 7.935769 24 C 6.292397 9.285272 9.945749 5.617417 7.098639 25 C 4.975419 7.970436 9.011880 4.487675 6.090523 26 C 5.259596 2.375607 3.621338 2.354903 2.986414 27 C 6.427744 3.624189 2.346236 2.640931 3.600588 28 C 7.597001 4.077282 1.342266 4.025424 4.604452 29 C 7.835254 3.615365 2.349359 4.938398 5.082525 30 C 6.911982 2.342796 3.606434 4.791323 4.665571 31 C 5.588035 1.356024 4.063819 3.681305 3.656140 32 H 8.031908 6.921981 6.678084 4.766196 3.123125 33 H 6.782066 3.395220 4.818627 4.214890 2.134634 34 H 4.155556 4.786526 5.732859 0.972474 3.190579 35 H 2.843366 2.271322 6.225994 3.355777 4.121974 36 H 2.455851 7.214124 10.624940 6.061848 6.846731 37 H 4.433991 8.670292 11.353981 6.572050 7.223219 38 H 6.780562 10.751169 12.672059 7.974206 8.718593 39 H 7.115242 9.735315 9.797653 5.807391 7.434575 40 H 4.912874 7.366749 8.022083 3.651139 5.616264 41 H 6.573647 4.512087 2.588928 2.240916 3.710234 42 H 8.869713 4.502194 2.592352 5.981282 6.044392 43 H 7.347536 2.554075 4.505225 5.760728 5.401291 44 H 4.134865 2.330588 6.127871 3.358916 2.077009 45 H 3.528538 3.861786 6.737861 2.719070 2.041226 46 H 4.214358 4.655822 5.523255 2.601639 5.155486 47 H 3.473460 4.391961 6.613787 3.931065 5.953225 48 H 4.613713 3.484554 4.916290 3.335318 5.239934 6 7 8 9 10 6 N 0.000000 7 N 2.262444 0.000000 8 N 4.442095 6.403914 0.000000 9 N 9.105298 11.183831 7.626754 0.000000 10 C 1.319757 1.359460 5.723504 9.872111 0.000000 11 C 2.204439 1.319362 5.634259 11.261074 2.086127 12 C 2.432259 3.600467 3.344730 9.971644 3.469388 13 C 3.305728 4.368269 2.961372 9.982514 4.271662 14 C 4.623546 5.865066 2.476148 10.041774 5.719156 15 C 5.743356 6.869898 3.183102 10.375306 6.752366 16 C 4.731002 6.420774 1.301999 8.886627 5.989620 17 C 6.040781 8.046904 2.304980 7.760655 7.359250 18 C 5.239610 7.352593 1.379462 6.863582 6.542600 19 C 8.178583 10.316000 6.484473 1.159425 9.031491 20 C 5.603020 7.832286 2.463184 5.388901 6.824244 21 C 6.480601 8.737410 3.725864 4.831294 7.664117 22 C 7.192054 9.446270 4.870821 3.508366 8.265507 23 C 7.127894 9.331539 5.081022 2.595454 8.102446 24 C 6.335315 8.484827 4.247716 3.511198 7.306286 25 C 5.522720 7.696278 2.868437 4.834122 6.627132 26 C 4.019954 4.286186 4.427788 11.329937 4.613250 27 C 4.366965 4.326260 5.198954 11.513265 4.689628 28 C 5.435521 4.868533 6.550261 12.830622 5.513405 29 C 6.128742 5.347137 7.216646 13.909723 6.199003 30 C 5.887560 5.310859 6.686537 13.767723 6.141198 31 C 4.901399 4.801152 5.354346 12.542335 5.398278 32 H 2.098379 2.150403 6.350780 9.575815 1.080541 33 H 3.232469 2.146910 6.115855 12.203088 3.146017 34 H 3.212738 4.941665 1.960368 8.144146 4.318942 35 H 5.104927 6.114237 3.317410 10.935212 6.144827 36 H 6.909354 8.944520 3.347126 7.715612 8.217162 37 H 6.838073 9.056418 4.064133 5.635112 8.050167 38 H 8.007264 10.247509 5.828353 3.487889 9.050939 39 H 6.605925 8.633556 4.888562 3.493109 7.451408 40 H 5.142368 7.195015 2.523607 5.648749 6.216044 41 H 4.151298 4.379285 4.951202 10.716149 4.478916 42 H 7.066471 6.056279 8.291745 14.913814 7.010082 43 H 6.685160 5.999098 7.442718 14.673441 6.918136 44 H 3.256679 3.977533 4.043273 10.888157 4.123854 45 H 2.505051 4.191709 2.731863 9.124954 3.742367 46 H 5.631679 6.881811 3.003736 9.652867 6.620103 47 H 6.647510 7.870106 3.484808 10.568047 7.721736 48 H 6.080217 6.861157 4.186312 11.334084 6.941787 11 12 13 14 15 11 C 0.000000 12 C 2.525055 0.000000 13 C 3.336720 1.553666 0.000000 14 C 4.762073 2.550979 1.564261 0.000000 15 C 5.833588 3.921576 2.559076 1.535398 0.000000 16 C 5.437269 2.966179 2.521805 1.506221 2.487755 17 C 7.211968 4.770183 4.811715 3.916936 4.686629 18 C 6.651953 4.352423 4.260673 3.669835 4.361292 19 C 10.305848 8.899399 8.902701 8.914206 9.277531 20 C 7.349803 5.317649 5.267946 4.932951 5.495821 21 C 8.317460 6.335390 6.496895 6.138675 6.788328 22 C 9.186382 7.409546 7.560982 7.335631 7.902802 23 C 9.189995 7.608220 7.599120 7.531754 7.942751 24 C 8.321728 6.785166 6.581604 6.591908 6.877666 25 C 7.358877 5.598042 5.332538 5.232040 5.566955 26 C 3.216716 2.511584 1.526213 2.538023 3.006091 27 C 3.581076 3.564139 2.532117 3.629956 3.685492 28 C 4.220160 4.699071 3.806068 4.780686 4.691491 29 C 4.542681 5.060221 4.349716 5.134331 5.134142 30 C 4.255410 4.381225 3.848737 4.428196 4.667613 31 C 3.599668 3.107452 2.563079 3.124892 3.631236 32 H 3.129119 4.455189 5.201350 6.626777 7.606017 33 H 1.080600 2.859948 3.521945 4.816931 5.830665 34 H 4.312489 2.637343 1.925019 2.510549 3.102074 35 H 4.890802 2.755480 2.167107 1.092522 2.155583 36 H 8.137357 5.728388 5.870715 4.953805 5.686782 37 H 8.555476 6.479589 6.782038 6.302934 7.068866 38 H 10.014395 8.261274 8.517052 8.265718 8.884496 39 H 8.574740 7.251257 6.928669 7.068293 7.214675 40 H 6.824914 5.132339 4.629273 4.609175 4.786202 41 H 3.866415 3.800702 2.722495 3.871779 3.835331 42 H 5.366331 6.104479 5.432522 6.186577 6.103236 43 H 4.921802 5.064335 4.697770 5.102148 5.381179 44 H 2.748635 1.090827 2.189087 2.815703 4.233315 45 H 3.312146 1.090554 2.180828 2.756650 4.192743 46 H 5.999319 4.214121 2.776156 2.167616 1.091809 47 H 6.796030 4.718343 3.511364 2.173231 1.092592 48 H 5.799673 4.243622 2.822944 2.173432 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226409 1.365930 0.000000 19 C 7.736592 6.614899 5.704167 0.000000 20 C 3.596193 2.537567 1.474787 4.229481 0.000000 21 C 4.717057 3.035883 2.503715 3.720437 1.399705 22 C 5.972923 4.412283 3.775659 2.453935 2.420675 23 C 6.317348 5.203677 4.268151 1.436030 2.793453 24 C 5.537460 4.938037 3.764288 2.455217 2.420245 25 C 4.154602 3.755564 2.486374 3.722100 1.399238 26 C 3.866626 6.242921 5.753690 10.278544 6.758790 27 C 4.884800 7.246062 6.565777 10.527102 7.380134 28 C 6.140775 8.539153 7.919719 11.865231 8.762034 29 C 6.585615 8.989580 8.556590 12.904841 9.549897 30 C 5.872300 8.207685 7.956078 12.711905 9.085169 31 C 4.524952 6.841301 6.597595 11.465613 7.750647 32 H 6.780164 7.967143 7.062890 8.830086 7.133339 33 H 5.700978 7.615998 7.188934 11.217674 8.037944 34 H 2.481450 4.224697 3.204970 7.087793 3.796298 35 H 2.119683 4.264059 4.328121 9.794180 5.699134 36 H 3.490834 1.079675 2.207528 6.609608 2.938115 37 H 4.822440 2.754783 2.728494 4.585883 2.160055 38 H 6.860753 5.079378 4.649785 2.673037 3.404069 39 H 6.179350 5.874695 4.633339 2.675301 3.403516 40 H 3.775068 4.020387 2.684436 4.596278 2.149496 41 H 4.908010 7.152685 6.297765 9.773085 6.925440 42 H 7.651301 10.057659 9.634836 13.924789 10.622328 43 H 6.514030 8.762419 8.651930 13.599670 9.855891 44 H 3.363539 5.099352 4.955959 9.799726 6.064780 45 H 2.570062 3.919295 3.501457 8.039501 4.420478 46 H 2.772189 4.812494 4.206929 8.592222 5.106085 47 H 2.698732 4.503907 4.416081 9.461276 5.608306 48 H 3.440152 5.718032 5.414179 10.252281 6.540073 21 22 23 24 25 21 C 0.000000 22 C 1.385569 0.000000 23 C 2.407951 1.399210 0.000000 24 C 2.787027 2.424254 1.398636 0.000000 25 C 2.412886 2.787955 2.408514 1.386194 0.000000 26 C 8.012420 9.052281 9.014493 7.923109 6.718236 27 C 8.692259 9.598538 9.362492 8.159217 7.080393 28 C 10.075483 10.982425 10.724605 9.501707 8.446548 29 C 10.825241 11.831841 11.701429 10.534382 9.397911 30 C 10.295082 11.401663 11.433368 10.360278 9.135027 31 C 8.937237 10.067732 10.158501 9.135287 7.878245 32 H 7.880886 8.312756 8.045900 7.306122 6.819977 33 H 9.037395 9.992295 10.050533 9.161091 8.115887 34 H 5.110848 5.994834 5.835366 4.726768 3.549521 35 H 6.792888 8.061777 8.388496 7.536712 6.163781 36 H 2.942306 4.260764 5.270658 5.277364 4.277884 37 H 1.084642 2.134098 3.386299 3.871398 3.400317 38 H 2.147891 1.083958 2.155566 3.405530 3.871877 39 H 3.871022 3.405665 2.155051 1.084006 2.148106 40 H 3.393795 3.871528 3.392014 2.143669 1.083589 41 H 8.256442 9.047841 8.679752 7.423900 6.446776 42 H 11.903596 12.899248 12.741261 11.554806 10.439940 43 H 11.018263 12.177001 12.292523 11.266178 10.008299 44 H 7.000232 8.154345 8.478914 7.726958 6.501554 45 H 5.337028 6.428677 6.730591 6.030722 4.854870 46 H 6.465507 7.451306 7.320890 6.159009 4.928211 47 H 6.815383 7.970495 8.111068 7.135606 5.820570 48 H 7.845719 8.947445 8.940116 7.825605 6.543552 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.406043 1.385566 0.000000 29 C 2.823987 2.428310 1.385240 0.000000 30 C 2.442492 2.786108 2.381924 1.390371 0.000000 31 C 1.394700 2.379137 2.721580 2.393537 1.384110 32 H 5.588884 5.528789 6.322223 7.096087 7.144049 33 H 3.024024 3.480969 3.856071 3.864354 3.446997 34 H 3.197680 3.607139 4.991971 5.875986 5.636081 35 H 2.754835 4.036876 4.995665 5.051004 4.095012 36 H 7.296082 8.320898 9.608734 10.028275 9.201591 37 H 8.305386 9.125494 10.493636 11.128445 10.474093 38 H 10.022633 10.613433 11.997921 12.816941 12.341085 39 H 8.154441 8.206984 9.497477 10.623384 10.590374 40 H 5.915004 6.162906 7.507733 8.508399 8.336506 41 H 2.145056 1.081630 2.146783 3.402987 3.867631 42 H 3.906946 3.403546 2.146334 1.083173 2.163020 43 H 3.409395 3.869071 3.378797 2.163062 1.083478 44 H 2.742192 3.978691 4.912182 4.969592 4.043697 45 H 3.460843 4.470100 5.690264 6.118088 5.425943 46 H 3.333022 3.681027 4.777479 5.484356 5.256237 47 H 4.013199 4.746127 5.673289 5.998586 5.435355 48 H 2.670637 3.206716 3.962085 4.280226 3.887468 31 32 33 34 35 31 C 0.000000 32 H 6.439305 0.000000 33 H 2.994199 4.160185 0.000000 34 H 4.436718 4.953962 4.880733 0.000000 35 H 2.819229 7.126035 4.743029 3.509942 0.000000 36 H 7.837926 8.776057 8.548682 5.263626 5.209393 37 H 9.094904 8.333323 9.212168 5.639378 6.803611 38 H 10.992963 9.054273 10.826332 7.014507 8.929244 39 H 9.440835 7.362010 9.437166 5.011401 8.075739 40 H 7.137083 6.476895 7.538459 2.776348 5.624073 41 H 3.366579 5.174743 4.047067 3.163945 4.519958 42 H 3.386848 7.860177 4.626509 6.928842 6.058994 43 H 2.134969 7.939489 3.984921 6.557948 4.567128 44 H 2.809981 5.157813 2.720439 3.624597 2.575065 45 H 4.109296 4.588665 3.806959 2.528516 3.066400 46 H 4.263227 7.366616 6.151349 2.671065 3.060882 47 H 4.439758 8.572658 6.761887 3.919021 2.516794 48 H 3.085566 7.837739 5.633327 3.762535 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338237 0.000000 38 H 4.727867 2.459872 0.000000 39 H 6.287871 4.955346 4.299507 0.000000 40 H 4.742995 4.295668 4.955457 2.474564 0.000000 41 H 8.228398 8.801430 10.085008 7.369125 5.484790 42 H 11.092372 12.211587 13.888692 11.603478 9.530878 43 H 9.706760 11.113107 13.084381 11.549047 9.251695 44 H 5.989877 6.999006 8.950213 8.253615 6.083034 45 H 4.825400 5.436299 7.240191 6.608579 4.564012 46 H 5.823853 6.904061 8.479555 6.379397 4.038138 47 H 5.396345 7.008749 8.906473 7.545333 5.146819 48 H 6.716051 8.127177 9.938921 8.087212 5.699759 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950664 2.521019 0.000000 44 H 4.460368 5.966051 4.524159 0.000000 45 H 4.538901 7.172963 6.080403 1.773388 0.000000 46 H 3.519697 6.445670 6.091284 4.761717 4.401819 47 H 4.914101 6.919698 6.016872 4.919024 4.847816 48 H 3.562745 5.182815 4.587251 4.429201 4.751725 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773580 1.772010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327680 0.0729458 0.0654653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5685452873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5260948796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000160 0.000042 -0.000059 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3076 1700. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3411 3298. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 6 cycles NFock= 6 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 -0.000000469 0.000004374 0.000001285 2 9 0.000000179 0.000004728 0.000002698 3 9 -0.000002398 -0.000000685 0.000001108 4 8 0.000002088 0.000002625 -0.000004748 5 7 -0.000001774 -0.000004088 0.000003850 6 7 0.000005346 0.000003598 -0.000005314 7 7 0.000016094 0.000002519 0.000002668 8 7 -0.000003484 0.000001644 -0.000000726 9 7 -0.000010834 0.000000543 -0.000005948 10 6 0.000000632 -0.000001814 0.000004925 11 6 -0.000015923 -0.000005156 0.000002673 12 6 -0.000004651 0.000002580 0.000000411 13 6 0.000000818 -0.000005505 -0.000001571 14 6 0.000006064 0.000008365 0.000002466 15 6 -0.000008572 -0.000003114 -0.000001427 16 6 -0.000003209 -0.000003060 0.000000923 17 6 -0.000000151 -0.000005338 -0.000002999 18 6 0.000000852 0.000002366 0.000000993 19 6 0.000023117 -0.000008507 0.000006782 20 6 -0.000002963 -0.000000769 0.000002659 21 6 -0.000001296 0.000003183 -0.000001418 22 6 -0.000011896 0.000001864 0.000002559 23 6 -0.000002329 -0.000001854 0.000002451 24 6 0.000000112 0.000001820 -0.000012319 25 6 0.000001170 -0.000004072 -0.000003845 26 6 0.000000418 -0.000001475 0.000000540 27 6 -0.000000793 0.000001644 0.000002732 28 6 0.000001222 0.000004903 -0.000004245 29 6 0.000001194 0.000000056 0.000001258 30 6 0.000002233 0.000002538 -0.000002945 31 6 -0.000004260 0.000003404 -0.000003160 32 1 -0.000000021 0.000000049 -0.000000905 33 1 0.000001898 0.000000600 -0.000002602 34 1 -0.000000248 -0.000002727 0.000005009 35 1 0.000002330 -0.000000107 0.000002181 36 1 0.000001686 0.000000126 0.000000536 37 1 0.000000326 -0.000001816 -0.000001121 38 1 0.000000322 -0.000001565 0.000002012 39 1 0.000002500 -0.000002325 -0.000001446 40 1 0.000000238 -0.000001060 0.000001501 41 1 0.000000738 0.000000049 0.000001429 42 1 0.000000088 0.000001155 0.000001605 43 1 -0.000001037 0.000000678 0.000002087 44 1 -0.000000096 -0.000003395 0.000000799 45 1 -0.000000055 0.000002910 -0.000000400 46 1 0.000002695 -0.000000487 -0.000000578 47 1 0.000002917 0.000002002 -0.000002458 48 1 -0.000000820 -0.000001407 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023117 RMS 0.000004235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000015020 RMS 0.000002619 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 DE= 4.64D-09 DEPred=-6.64D-11 R=-6.98D+01 Trust test=-6.98D+01 RLast= 6.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00004 0.00138 0.00175 0.00256 0.00426 Eigenvalues --- 0.00587 0.00765 0.00869 0.01054 0.01175 Eigenvalues --- 0.01476 0.01573 0.01778 0.01820 0.01885 Eigenvalues --- 0.01933 0.01973 0.02047 0.02089 0.02143 Eigenvalues --- 0.02165 0.02175 0.02207 0.02224 0.02258 Eigenvalues --- 0.02310 0.02433 0.02470 0.02513 0.02590 Eigenvalues --- 0.02867 0.03186 0.03360 0.04052 0.04117 Eigenvalues --- 0.04265 0.04688 0.04838 0.05088 0.05337 Eigenvalues --- 0.05463 0.05745 0.05896 0.06436 0.06581 Eigenvalues --- 0.07464 0.07794 0.07844 0.08630 0.10496 Eigenvalues --- 0.11455 0.12410 0.12729 0.13378 0.14096 Eigenvalues --- 0.14296 0.15153 0.15186 0.15322 0.15397 Eigenvalues --- 0.15615 0.15718 0.16016 0.16282 0.16592 Eigenvalues --- 0.17374 0.17682 0.18104 0.18461 0.19472 Eigenvalues --- 0.19836 0.20571 0.20969 0.21752 0.22025 Eigenvalues --- 0.22170 0.22273 0.22729 0.23056 0.23469 Eigenvalues --- 0.24368 0.24603 0.25348 0.25721 0.27077 Eigenvalues --- 0.27333 0.28370 0.29066 0.29615 0.30215 Eigenvalues --- 0.31329 0.32399 0.32819 0.33157 0.33743 Eigenvalues --- 0.34155 0.34537 0.34750 0.34999 0.35085 Eigenvalues --- 0.35302 0.35380 0.35538 0.35611 0.35700 Eigenvalues --- 0.35827 0.36185 0.36327 0.36542 0.36605 Eigenvalues --- 0.37581 0.37823 0.38360 0.39236 0.40232 Eigenvalues --- 0.41681 0.42636 0.43716 0.44037 0.44918 Eigenvalues --- 0.45055 0.45775 0.46764 0.47192 0.47282 Eigenvalues --- 0.48229 0.48961 0.49757 0.49993 0.50620 Eigenvalues --- 0.51873 0.52314 0.52955 0.54627 0.57769 Eigenvalues --- 0.60774 0.65329 1.26482 Eigenvalue 1 is 3.60D-05 Eigenvector: D76 D75 D74 D73 D59 1 0.35013 0.34253 0.30178 0.29418 0.20775 D58 D62 D56 D57 D61 1 0.19194 0.19173 0.19133 0.18145 0.17592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 157 156 155 154 153 RFO step: Lambda=-3.17728164D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00850 0.43758 0.04696 0.29406 0.21289 Iteration 1 RMS(Cart)= 0.00023285 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 3.27889 0.00000 0.00001 0.00000 0.00000 3.27889 R2 3.24820 0.00000 0.00001 0.00000 0.00001 3.24821 R3 2.56251 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 -0.00001 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83771 0.00001 0.00001 0.00000 0.00001 1.83772 R7 2.55476 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49398 0.00000 -0.00001 0.00000 -0.00001 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49323 0.00002 0.00003 0.00000 0.00003 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60681 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 -0.00001 -0.00001 0.00000 -0.00001 2.19099 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93600 0.00000 0.00001 0.00000 0.00001 2.93602 R19 2.06136 0.00000 -0.00001 0.00000 -0.00001 2.06136 R20 2.06085 0.00000 -0.00001 0.00000 -0.00001 2.06084 R21 2.95602 0.00000 -0.00002 0.00000 -0.00002 2.95601 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90148 0.00001 0.00002 0.00000 0.00002 2.90151 R24 2.84635 0.00000 0.00001 0.00000 0.00001 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06322 0.00000 0.00001 0.00000 0.00001 2.06323 R27 2.06470 0.00000 -0.00001 0.00000 -0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71370 0.00001 0.00003 0.00000 0.00003 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00001 0.00000 0.00001 2.64418 R35 2.61835 0.00000 0.00001 0.00000 0.00001 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64412 0.00001 0.00003 0.00000 0.00003 2.64415 R38 2.04838 0.00000 0.00001 0.00000 0.00001 2.04839 R39 2.64304 0.00001 0.00002 0.00000 0.00002 2.64306 R40 2.61953 0.00000 -0.00001 0.00000 -0.00001 2.61952 R41 2.04847 0.00000 0.00001 0.00000 0.00001 2.04848 R42 2.04769 0.00000 -0.00001 0.00000 -0.00001 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63560 0.00001 0.00002 0.00000 0.00002 2.63562 R45 2.61834 0.00000 0.00001 0.00000 0.00001 2.61835 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 -0.00001 0.00000 -0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86625 0.00000 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0.00000 0.00001 0.00000 0.00001 0.00124 D123 -0.00863 0.00000 -0.00004 0.00000 -0.00004 -0.00867 D124 -3.13968 0.00000 -0.00001 0.00000 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001123 0.000006 NO RMS Displacement 0.000233 0.000004 NO Predicted change in Energy=-4.729178D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989284 7.925914 6.668452 2 9 0 -2.028057 10.802613 2.837268 3 9 0 2.391042 9.503374 -0.018433 4 8 0 1.075309 8.397802 4.446918 5 7 0 1.120149 11.156049 5.091848 6 7 0 2.129770 10.893242 5.951671 7 7 0 2.734175 12.507204 4.485910 8 7 0 -0.506307 7.357949 6.483818 9 7 0 3.780766 4.283884 11.991854 10 6 0 3.069064 11.728002 5.548370 11 6 0 1.502079 12.113189 4.226196 12 6 0 -0.106725 10.393198 5.136837 13 6 0 -0.065837 9.168229 4.182018 14 6 0 -1.361371 8.310770 4.364327 15 6 0 -1.360465 7.093226 3.428874 16 6 0 -1.492525 7.854233 5.793694 17 6 0 -2.206022 7.240191 8.036234 18 6 0 -0.887195 7.011804 7.763668 19 6 0 2.993717 4.748822 11.278664 20 6 0 0.112508 6.436678 8.682813 21 6 0 -0.104908 6.412619 10.065319 22 6 0 0.834170 5.857643 10.919687 23 6 0 2.016734 5.323059 10.396629 24 6 0 2.249644 5.351310 9.017800 25 6 0 1.301604 5.905094 8.171591 26 6 0 0.050722 9.656785 2.740814 27 6 0 1.176464 9.341434 1.982415 28 6 0 1.295301 9.822027 0.688308 29 6 0 0.327041 10.619296 0.100332 30 6 0 -0.801631 10.940774 0.845910 31 6 0 -0.918370 10.458468 2.138008 32 1 0 4.028777 11.781393 6.041995 33 1 0 0.858214 12.485135 3.442107 34 1 0 0.938897 7.978455 5.313671 35 1 0 -2.220435 8.942561 4.126738 36 1 0 -2.753929 7.027373 8.941884 37 1 0 -1.006050 6.846917 10.484574 38 1 0 0.661379 5.844255 11.989704 39 1 0 3.168015 4.938887 8.615829 40 1 0 1.476363 5.924388 7.102364 41 1 0 1.956663 8.728660 2.413374 42 1 0 0.456211 10.978436 -0.913371 43 1 0 -1.590931 11.560765 0.437814 44 1 0 -0.943689 11.046095 4.885621 45 1 0 -0.221449 10.056425 6.167722 46 1 0 -0.473952 6.482389 3.610617 47 1 0 -2.250573 6.482295 3.596845 48 1 0 -1.354435 7.413694 2.384653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886443 0.000000 3 F 8.726438 5.419546 0.000000 4 O 4.656051 4.243226 4.784643 0.000000 5 N 5.459569 3.888347 5.519191 2.832997 0.000000 6 N 5.960162 5.195695 6.135319 3.098934 1.351924 7 N 7.649163 5.320010 5.424928 4.431765 2.190402 8 N 2.553792 5.242018 7.434833 2.780604 4.359874 9 N 9.350753 12.650799 13.168957 9.009433 10.095327 10 C 7.239755 5.846970 6.033074 4.034661 2.081782 11 C 6.608346 4.013551 5.061449 3.746325 1.345861 12 C 4.091758 3.024426 5.797192 2.419668 1.445402 13 C 4.033887 2.886151 4.877742 1.402122 2.487123 14 C 2.847316 2.997610 5.891646 2.439632 3.844846 15 C 3.720388 3.815132 5.636181 2.944712 5.042366 16 C 1.735116 4.209536 7.182101 2.950092 4.268564 17 C 1.718879 6.304900 9.546342 4.999038 5.921719 18 C 2.540448 6.319907 8.804309 4.095515 5.323798 19 C 8.194161 11.537927 12.271650 7.979229 9.101621 20 C 3.987053 7.603538 9.503053 4.766109 6.015216 21 C 4.706208 8.672673 10.838108 6.074560 6.981139 22 C 6.080259 9.898008 11.634332 6.957535 7.881535 23 C 6.762720 10.174959 11.228921 6.763090 7.935259 24 C 6.292407 9.285171 9.945508 5.617217 7.098158 25 C 4.975426 7.970404 9.011714 4.487537 6.090179 26 C 5.259648 2.375615 3.621336 2.354912 2.986440 27 C 6.427761 3.624193 2.346234 2.640919 3.600636 28 C 7.597042 4.077290 1.342263 4.025415 4.604504 29 C 7.835338 3.615372 2.349358 4.938396 5.082554 30 C 6.912106 2.342801 3.606434 4.791333 4.665573 31 C 5.588152 1.356026 4.063822 3.681327 3.656139 32 H 8.031833 6.921959 6.678348 4.766123 3.123132 33 H 6.782259 3.395183 4.818277 4.214625 2.134648 34 H 4.155574 4.786570 5.732838 0.972481 3.190479 35 H 2.843415 2.271461 6.225968 3.355772 4.121949 36 H 2.455863 7.214268 10.624904 6.061836 6.846694 37 H 4.433987 8.670255 11.353861 6.571954 7.222938 38 H 6.780588 10.751068 12.671868 7.974055 8.718145 39 H 7.115261 9.735205 9.797383 5.807179 7.434063 40 H 4.912880 7.366755 8.021941 3.651029 5.615990 41 H 6.573621 4.512091 2.588929 2.240883 3.710283 42 H 8.869801 4.502199 2.592353 5.981275 6.044420 43 H 7.347678 2.554066 4.505233 5.760737 5.401275 44 H 4.135030 2.330426 6.127819 3.358909 2.077028 45 H 3.528558 3.861677 6.737914 2.719149 2.041216 46 H 4.214382 4.655926 5.523092 2.601618 5.155414 47 H 3.473399 4.392222 6.613753 3.931066 5.953215 48 H 4.613679 3.484738 4.916318 3.335426 5.240008 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441889 6.403685 0.000000 9 N 9.104571 11.182913 7.626752 0.000000 10 C 1.319753 1.359458 5.723260 9.871166 0.000000 11 C 2.204434 1.319379 5.634072 11.260368 2.086134 12 C 2.432265 3.600478 3.344661 9.971338 3.469395 13 C 3.305758 4.368201 2.961318 9.982321 4.271646 14 C 4.623515 5.865010 2.476134 10.041740 5.719107 15 C 5.743376 6.869830 3.183135 10.375418 6.752343 16 C 4.730915 6.420703 1.301997 8.886630 5.989521 17 C 6.040636 8.046848 2.304972 7.760690 7.359106 18 C 5.239368 7.352377 1.379460 6.863597 6.542328 19 C 8.177846 10.315104 6.484463 1.159420 9.030554 20 C 5.602628 7.831884 2.463179 5.388914 6.823787 21 C 6.480113 8.736942 3.725845 4.831306 7.663565 22 C 7.191455 9.445643 4.870804 3.508374 8.264800 23 C 7.127227 9.330770 5.081005 2.595465 8.101624 24 C 6.334708 8.484080 4.247697 3.511230 7.305518 25 C 5.522276 7.695737 2.868433 4.834147 6.626573 26 C 4.020059 4.286160 4.427754 11.329742 4.613317 27 C 4.367139 4.326206 5.198900 11.513040 4.689742 28 C 5.435700 4.868503 6.550222 12.830383 5.513545 29 C 6.128870 5.347129 7.216629 13.909492 6.199116 30 C 5.887629 5.310861 6.686543 13.767521 6.141266 31 C 4.901451 4.801152 5.354351 12.542155 5.398326 32 H 2.098379 2.150395 6.350515 9.574705 1.080539 33 H 3.232474 2.146914 6.115713 12.202459 3.146021 34 H 3.212664 4.941435 1.960327 8.143968 4.318773 35 H 5.104883 6.114234 3.317387 10.935161 6.144797 36 H 6.909185 8.944470 3.347115 7.715652 8.217001 37 H 6.837640 9.056053 4.064105 5.635126 8.049699 38 H 8.006640 10.246868 5.828340 3.487884 9.050205 39 H 6.605303 8.632721 4.888555 3.493142 7.450583 40 H 5.142037 7.194539 2.523623 5.648774 6.215588 41 H 4.151498 4.379193 4.951119 10.715908 4.479028 42 H 7.066602 6.056277 8.291729 14.913569 7.010203 43 H 6.685194 5.999114 7.442730 14.673240 6.918186 44 H 3.256683 3.977599 4.043261 10.887908 4.123885 45 H 2.505030 4.191721 2.731818 9.124718 3.742358 46 H 5.631654 6.881615 3.003820 9.653040 6.619993 47 H 6.647486 7.870049 3.484802 10.568171 7.721686 48 H 6.080342 6.861185 4.186356 11.334210 6.941881 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336630 1.553672 0.000000 14 C 4.762018 2.550963 1.564251 0.000000 15 C 5.833516 3.921583 2.559087 1.535411 0.000000 16 C 5.437224 2.966183 2.521809 1.506225 2.487759 17 C 7.211970 4.770220 4.811725 3.916947 4.686612 18 C 6.651802 4.352379 4.260636 3.669833 4.361314 19 C 10.305154 8.899088 8.902495 8.914164 9.277626 20 C 7.349497 5.317523 5.267858 4.932936 5.495869 21 C 8.317106 6.335214 6.496779 6.138646 6.788376 22 C 9.185901 7.409312 7.560832 7.335596 7.902871 23 C 9.189395 7.607943 7.598936 7.531711 7.942832 24 C 8.321137 6.784908 6.581421 6.591861 6.877736 25 C 7.358449 5.597875 5.332414 5.232014 5.567013 26 C 3.216631 2.511577 1.526218 2.538023 3.006112 27 C 3.580951 3.564150 2.532108 3.629929 3.685470 28 C 4.220051 4.699077 3.806069 4.780683 4.691498 29 C 4.542597 5.060203 4.349725 5.134363 5.134203 30 C 4.255347 4.381186 3.848757 4.428261 4.667721 31 C 3.599612 3.107411 2.563105 3.124957 3.631340 32 H 3.129124 4.455196 5.201346 6.626725 7.606000 33 H 1.080602 2.859968 3.521818 4.816884 5.830557 34 H 4.312285 2.637343 1.925017 2.510561 3.102121 35 H 4.890796 2.755434 2.167089 1.092521 2.155598 36 H 8.137373 5.728425 5.870726 4.953822 5.686771 37 H 8.555210 6.479443 6.781939 6.302899 7.068888 38 H 10.013909 8.261032 8.516901 8.265687 8.884570 39 H 8.574079 7.250987 6.928478 7.068252 7.214763 40 H 6.824534 5.132224 4.629180 4.609164 4.786262 41 H 3.866265 3.800725 2.722468 3.871718 3.835260 42 H 5.366251 6.104458 5.432529 6.186610 6.103299 43 H 4.921760 5.064276 4.697787 5.102222 5.381306 44 H 2.748693 1.090823 2.189078 2.815708 4.233319 45 H 3.312152 1.090551 2.180854 2.756622 4.192754 46 H 5.999129 4.214099 2.776111 2.167618 1.091814 47 H 6.795987 4.718349 3.511373 2.173253 1.092585 48 H 5.799673 4.243670 2.823012 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614950 5.704187 0.000000 20 C 3.596193 2.537573 1.474788 4.229500 0.000000 21 C 4.717045 3.035908 2.503715 3.720471 1.399704 22 C 5.972913 4.412313 3.775664 2.453975 2.420678 23 C 6.317338 5.203703 4.268155 1.436046 2.793455 24 C 5.537446 4.938046 3.764285 2.455228 2.420246 25 C 4.154600 3.755562 2.486372 3.722111 1.399242 26 C 3.866637 6.242939 5.753667 10.278337 6.758717 27 C 4.884784 7.246045 6.565726 10.526858 7.380037 28 C 6.140778 8.539155 7.919683 11.864977 8.761946 29 C 6.585648 8.989622 8.556582 12.904601 9.549832 30 C 5.872362 8.207764 7.956099 12.711699 9.085129 31 C 4.525011 6.841376 6.597615 11.465430 7.750611 32 H 6.780045 7.966945 7.062571 8.828992 7.132815 33 H 5.700981 7.616100 7.188859 11.217064 8.037717 34 H 2.481464 4.224677 3.204920 7.087592 3.796197 35 H 2.119682 4.264086 4.328119 9.794125 5.699113 36 H 3.490837 1.079674 2.207517 6.609672 2.938112 37 H 4.822417 2.754808 2.728487 4.585926 2.160049 38 H 6.860748 5.079424 4.649798 2.673079 3.404079 39 H 6.179346 5.874709 4.633345 2.675294 3.403526 40 H 3.775078 4.020374 2.684436 4.596281 2.149502 41 H 4.907961 7.152625 6.297680 9.772818 6.925312 42 H 7.651335 10.057703 9.634829 13.924538 10.622261 43 H 6.514100 8.762515 8.651961 13.599470 9.855859 44 H 3.363599 5.099485 4.955992 9.799481 6.064730 45 H 2.570054 3.919316 3.501426 8.039258 4.420382 46 H 2.772232 4.812527 4.207004 8.592376 5.106191 47 H 2.698702 4.503839 4.416061 9.461387 5.608324 48 H 3.440160 5.718013 5.414207 10.252385 6.540130 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012315 9.052140 9.014316 7.922936 6.718127 27 C 8.692135 9.598375 9.362286 8.159010 7.080254 28 C 10.075365 10.982263 10.724397 9.501501 8.446416 29 C 10.825140 11.831693 11.701236 10.534197 9.397803 30 C 10.295004 11.401537 11.433204 10.360124 9.134948 31 C 8.937162 10.067615 10.158351 9.135147 7.878174 32 H 7.880242 8.311931 8.044950 7.305250 6.819350 33 H 9.037144 9.991918 10.050018 9.160561 8.115513 34 H 5.110727 5.994683 5.835180 4.726576 3.549379 35 H 6.792849 8.061730 8.388441 7.536655 6.163749 36 H 2.942335 4.260801 5.270692 5.277376 4.277875 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871540 3.392017 2.143659 1.083586 41 H 8.256293 9.047657 8.679522 7.423663 6.446603 42 H 11.903494 12.899094 12.741061 11.554614 10.439829 43 H 11.018190 12.176878 12.292364 11.266033 10.008231 44 H 7.000137 8.154188 8.478707 7.726762 6.501449 45 H 5.336868 6.428474 6.730369 6.030535 4.854764 46 H 6.465619 7.451442 7.321033 6.159134 4.928321 47 H 6.815415 7.970561 8.111153 7.135673 5.820603 48 H 7.845769 8.947519 8.940207 7.825692 6.543628 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721585 2.393541 1.384112 32 H 5.588978 5.528950 6.322418 7.096244 7.144144 33 H 3.023808 3.480638 3.855722 3.864060 3.446793 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754825 4.036849 4.995665 5.051042 4.095082 36 H 7.296105 8.320883 9.608740 10.028327 9.201684 37 H 8.305296 9.125388 10.493538 11.128363 10.474030 38 H 10.022487 10.613266 11.997753 12.816784 12.340950 39 H 8.154255 8.206758 9.497247 10.623176 10.590202 40 H 5.914927 6.162794 7.507629 8.508323 8.336462 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378801 2.163071 1.083478 44 H 2.742122 3.978634 4.912114 4.969497 4.043580 45 H 3.460850 4.470142 5.690294 6.118078 5.425898 46 H 3.332962 3.680904 4.777377 5.484313 5.256251 47 H 4.013245 4.746118 5.673325 5.998706 5.435541 48 H 2.670726 3.206778 3.962166 4.280347 3.887623 31 32 33 34 35 31 C 0.000000 32 H 6.439372 0.000000 33 H 2.994045 4.160185 0.000000 34 H 4.436748 4.953801 4.880514 0.000000 35 H 2.819290 7.125997 4.743061 3.509941 0.000000 36 H 7.838012 8.775828 8.548818 5.263597 5.209433 37 H 9.094842 8.332769 9.212020 5.639276 6.803568 38 H 10.992838 9.053409 10.825961 7.014360 8.929198 39 H 9.440682 7.361074 9.436547 5.011207 8.075688 40 H 7.137048 6.476396 7.538102 2.776236 5.624059 41 H 3.366582 5.174913 4.046725 3.163918 4.519903 42 H 3.386850 7.860349 4.626223 6.928847 6.059036 43 H 2.134960 7.939562 3.984790 6.557968 4.567212 44 H 2.809862 5.157837 2.720556 3.624607 2.575042 45 H 4.109250 4.588654 3.807004 2.528589 3.066309 46 H 4.263249 7.366519 6.151099 2.671095 3.060888 47 H 4.439923 8.572597 6.761847 3.919018 2.516864 48 H 3.085714 7.837851 5.633252 3.762641 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338276 0.000000 38 H 4.727928 2.459892 0.000000 39 H 6.287886 4.955361 4.299529 0.000000 40 H 4.742971 4.295669 4.955472 2.474565 0.000000 41 H 8.228336 8.801301 10.084823 7.368867 5.484639 42 H 11.092428 12.211503 13.888529 11.603262 9.530799 43 H 9.706875 11.113048 13.084248 11.548885 9.251663 44 H 5.990023 6.998947 8.950050 8.253397 6.082967 45 H 4.825411 5.436152 7.239975 6.608395 4.563973 46 H 5.823892 6.904150 8.479698 6.379534 4.038241 47 H 5.396288 7.008752 8.906550 7.545422 5.146841 48 H 6.716034 8.127197 9.938996 8.087322 5.699846 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950665 2.521031 0.000000 44 H 4.460332 5.965954 4.524024 0.000000 45 H 4.538971 7.172949 6.080326 1.773376 0.000000 46 H 3.519519 6.445627 6.091324 4.761691 4.401849 47 H 4.914020 6.919827 6.017097 4.919061 4.847798 48 H 3.562770 5.182932 4.587407 4.429209 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729498 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5805319713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5380811925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000167 -0.000046 0.000062 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 7.77D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3673 3475. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1286 223. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 6 cycles NFock= 6 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 -0.000000011 0.000000285 0.000000205 2 9 0.000000209 0.000001011 0.000000660 3 9 -0.000000251 0.000000819 0.000000009 4 8 -0.000000014 0.000000133 -0.000000183 5 7 0.000000275 -0.000000042 0.000000427 6 7 0.000000554 -0.000000570 0.000000423 7 7 0.000000490 -0.000000311 0.000000824 8 7 -0.000000226 -0.000000108 -0.000000287 9 7 -0.000000187 -0.000002056 -0.000001256 10 6 0.000000666 -0.000000269 0.000000372 11 6 0.000000745 0.000000061 0.000000711 12 6 0.000000349 0.000000035 0.000000409 13 6 -0.000000180 0.000000328 0.000000179 14 6 -0.000000173 0.000000516 0.000000098 15 6 -0.000000432 0.000000805 -0.000000139 16 6 0.000000052 0.000000269 0.000000076 17 6 -0.000000060 -0.000000048 -0.000000074 18 6 -0.000000026 -0.000000278 -0.000000324 19 6 -0.000000077 -0.000001772 -0.000001042 20 6 -0.000000143 -0.000000627 -0.000000470 21 6 -0.000000028 -0.000000949 -0.000000399 22 6 0.000000026 -0.000001342 -0.000000629 23 6 -0.000000133 -0.000001392 -0.000000790 24 6 -0.000000206 -0.000001168 -0.000000782 25 6 -0.000000158 -0.000000761 -0.000000787 26 6 -0.000000046 0.000000720 0.000000172 27 6 -0.000000168 0.000000641 0.000000045 28 6 -0.000000217 0.000000909 0.000000326 29 6 -0.000000093 0.000001171 0.000000416 30 6 0.000000029 0.000001216 0.000000647 31 6 0.000000031 0.000000953 0.000000603 32 1 0.000000574 -0.000000780 0.000000395 33 1 0.000000500 0.000000396 0.000000856 34 1 -0.000000158 -0.000000083 -0.000000083 35 1 0.000000020 0.000000712 0.000000341 36 1 0.000000005 -0.000000233 -0.000000006 37 1 0.000000092 -0.000000882 -0.000000237 38 1 0.000000091 -0.000001494 -0.000000628 39 1 -0.000000372 -0.000001184 -0.000001042 40 1 -0.000000335 -0.000000566 -0.000000675 41 1 -0.000000227 0.000000396 -0.000000088 42 1 -0.000000106 0.000001394 0.000000530 43 1 0.000000100 0.000001442 0.000000857 44 1 0.000000335 0.000000337 0.000000671 45 1 0.000000339 -0.000000016 0.000000404 46 1 -0.000000480 0.000000525 -0.000000399 47 1 -0.000000522 0.000000874 -0.000000241 48 1 -0.000000452 0.000000982 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002056 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000230 RMS 0.000000045 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 DE= -4.73D-09 DEPred=-4.73D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00051 0.00139 0.00241 0.00436 Eigenvalues --- 0.00555 0.00779 0.00814 0.01060 0.01304 Eigenvalues --- 0.01440 0.01474 0.01584 0.01674 0.01820 Eigenvalues --- 0.01894 0.01979 0.02009 0.02077 0.02092 Eigenvalues --- 0.02154 0.02165 0.02173 0.02212 0.02236 Eigenvalues --- 0.02291 0.02323 0.02388 0.02422 0.02540 Eigenvalues --- 0.02720 0.02985 0.03283 0.03399 0.03777 Eigenvalues --- 0.04172 0.04759 0.05091 0.05142 0.05382 Eigenvalues --- 0.05435 0.05783 0.05865 0.06097 0.06697 Eigenvalues --- 0.07354 0.07559 0.07618 0.08345 0.10923 Eigenvalues --- 0.11210 0.11533 0.12647 0.12710 0.13557 Eigenvalues --- 0.14346 0.14830 0.14937 0.15140 0.15343 Eigenvalues --- 0.15435 0.15644 0.16007 0.16171 0.16258 Eigenvalues --- 0.17107 0.17616 0.18205 0.18308 0.19291 Eigenvalues --- 0.19487 0.20501 0.20782 0.21644 0.21871 Eigenvalues --- 0.21972 0.22521 0.22920 0.23067 0.23455 Eigenvalues --- 0.23895 0.24522 0.24864 0.25318 0.26321 Eigenvalues --- 0.26898 0.27306 0.29252 0.29539 0.30968 Eigenvalues --- 0.31674 0.32269 0.32339 0.33391 0.33729 Eigenvalues --- 0.34098 0.34373 0.34621 0.34720 0.34846 Eigenvalues --- 0.35120 0.35349 0.35371 0.35558 0.35697 Eigenvalues --- 0.35811 0.36028 0.36259 0.36462 0.36614 Eigenvalues --- 0.36910 0.37589 0.38059 0.38354 0.40533 Eigenvalues --- 0.40830 0.42269 0.43573 0.43822 0.44687 Eigenvalues --- 0.45541 0.45939 0.46947 0.47322 0.47570 Eigenvalues --- 0.47959 0.48654 0.49817 0.50045 0.50471 Eigenvalues --- 0.51640 0.52300 0.53238 0.54868 0.57258 Eigenvalues --- 0.60875 0.64409 1.26085 Eigenvalue 1 is 3.46D-06 Eigenvector: D15 D73 D74 D18 D75 1 0.30650 0.29919 0.29365 0.29066 0.26215 D76 D16 D14 D19 D17 1 0.25660 0.25301 0.24015 0.23717 0.22432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 158 157 156 155 154 RFO step: Lambda=-1.14866760D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.35166 0.00617 0.33390 0.03262 0.27565 Iteration 1 RMS(Cart)= 0.00006211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 -0.00001 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53650 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 -0.00001 -0.00001 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 -0.00001 -0.00001 2.95600 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 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0.00000 -0.00002 -0.00002 3.10527 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 -0.00001 -0.00001 3.14047 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00825 D112 -3.13151 0.00000 0.00000 0.00001 0.00001 -3.13150 D113 -3.14111 0.00000 0.00000 0.00001 0.00001 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.283251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989292 7.925929 6.668474 2 9 0 -2.028071 10.802576 2.837252 3 9 0 2.391095 9.503419 -0.018385 4 8 0 1.075286 8.397764 4.446919 5 7 0 1.120159 11.156039 5.091818 6 7 0 2.129829 10.893190 5.951568 7 7 0 2.734156 12.507210 4.485843 8 7 0 -0.506321 7.357962 6.483830 9 7 0 3.780757 4.283877 11.991867 10 6 0 3.069104 11.727962 5.548251 11 6 0 1.502040 12.113221 4.226188 12 6 0 -0.106715 10.393190 5.136834 13 6 0 -0.065845 9.168214 4.182022 14 6 0 -1.361391 8.310780 4.364342 15 6 0 -1.360502 7.093233 3.428898 16 6 0 -1.492541 7.854245 5.793709 17 6 0 -2.206032 7.240189 8.036250 18 6 0 -0.887202 7.011811 7.763679 19 6 0 2.993721 4.748828 11.278671 20 6 0 0.112506 6.436683 8.682820 21 6 0 -0.104948 6.412540 10.065320 22 6 0 0.834131 5.857562 10.919685 23 6 0 2.016735 5.323060 10.396633 24 6 0 2.249681 5.351396 9.017812 25 6 0 1.301639 5.905182 8.171605 26 6 0 0.050723 9.656769 2.740821 27 6 0 1.176480 9.341439 1.982436 28 6 0 1.295336 9.822046 0.688335 29 6 0 0.327078 10.619308 0.100352 30 6 0 -0.801611 10.940767 0.845913 31 6 0 -0.918369 10.458448 2.138005 32 1 0 4.028850 11.781323 6.041814 33 1 0 0.858130 12.485205 3.442154 34 1 0 0.938876 7.978436 5.313681 35 1 0 -2.220446 8.942585 4.126752 36 1 0 -2.753945 7.027360 8.941895 37 1 0 -1.006121 6.846774 10.484575 38 1 0 0.661314 5.844110 11.989697 39 1 0 3.168083 4.939039 8.615844 40 1 0 1.476429 5.924538 7.102385 41 1 0 1.956683 8.728678 2.413406 42 1 0 0.456261 10.978462 -0.913344 43 1 0 -1.590909 11.560755 0.437809 44 1 0 -0.943676 11.046090 4.885611 45 1 0 -0.221429 10.056425 6.167722 46 1 0 -0.473997 6.482387 3.610649 47 1 0 -2.250617 6.482313 3.596871 48 1 0 -1.354464 7.413689 2.384673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886440 0.000000 3 F 8.726460 5.419548 0.000000 4 O 4.656042 4.243226 4.784638 0.000000 5 N 5.459583 3.888361 5.519112 2.833018 0.000000 6 N 5.960200 5.195700 6.135149 3.098900 1.351922 7 N 7.649174 5.320002 5.424805 4.431807 2.190400 8 N 2.553786 5.242005 7.434837 2.780589 4.359877 9 N 9.350755 12.650805 13.168938 9.009433 10.095349 10 C 7.239787 5.846968 6.032886 4.034658 2.081781 11 C 6.608345 4.013553 5.061411 3.746393 1.345862 12 C 4.091765 3.024447 5.797156 2.419676 1.445402 13 C 4.033888 2.886152 4.877738 1.402121 2.487124 14 C 2.847313 2.997585 5.891675 2.439626 3.844842 15 C 3.720375 3.815091 5.636243 2.944696 5.042359 16 C 1.735112 4.209523 7.182119 2.950083 4.268571 17 C 1.718880 6.304907 9.546357 4.999033 5.921750 18 C 2.540447 6.319902 8.804309 4.095500 5.323811 19 C 8.194165 11.537929 12.271624 7.979221 9.101634 20 C 3.987053 7.603535 9.503042 4.766093 6.015229 21 C 4.706203 8.672703 10.838121 6.074578 6.981217 22 C 6.080255 9.898034 11.634336 6.957549 7.881606 23 C 6.762722 10.174959 11.228898 6.763079 7.935274 24 C 6.292412 9.285141 9.945459 5.617173 7.098108 25 C 4.975430 7.970367 9.011668 4.487481 6.090117 26 C 5.259653 2.375616 3.621336 2.354908 2.986418 27 C 6.427774 3.624194 2.346233 2.640916 3.600583 28 C 7.597062 4.077293 1.342260 4.025413 4.604442 29 C 7.835358 3.615376 2.349355 4.938392 5.082499 30 C 6.912120 2.342805 3.606431 4.791330 4.665539 31 C 5.588159 1.356027 4.063821 3.681325 3.656124 32 H 8.031878 6.921953 6.678105 4.766099 3.123131 33 H 6.782241 3.395187 4.818335 4.214722 2.134651 34 H 4.155565 4.786569 5.732839 0.972482 3.190494 35 H 2.843424 2.271428 6.225994 3.355769 4.121939 36 H 2.455862 7.214278 10.624920 6.061834 6.846735 37 H 4.433979 8.670311 11.353898 6.571995 7.223065 38 H 6.780584 10.751113 12.671887 7.974085 8.718249 39 H 7.115268 9.735153 9.797305 5.807110 7.433965 40 H 4.912892 7.366690 8.021868 3.650926 5.615863 41 H 6.573634 4.512090 2.588927 2.240879 3.710221 42 H 8.869822 4.502201 2.592351 5.981271 6.044358 43 H 7.347695 2.554071 4.505230 5.760735 5.401249 44 H 4.135039 2.330447 6.127781 3.358912 2.077024 45 H 3.528573 3.861699 6.737879 2.719152 2.041220 46 H 4.214359 4.655891 5.523158 2.601594 5.155407 47 H 3.473387 4.392177 6.613823 3.931051 5.953211 48 H 4.613675 3.484699 4.916388 3.335407 5.239998 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441894 6.403702 0.000000 9 N 9.104603 11.182977 7.626763 0.000000 10 C 1.319753 1.359459 5.723275 9.871223 0.000000 11 C 2.204434 1.319378 5.634088 11.260415 2.086136 12 C 2.432266 3.600475 3.344651 9.971340 3.469396 13 C 3.305726 4.368204 2.961309 9.982323 4.271627 14 C 4.623498 5.865005 2.476133 10.041751 5.719095 15 C 5.743340 6.869826 3.183130 10.375426 6.752317 16 C 4.730927 6.420713 1.301996 8.886639 5.989536 17 C 6.040696 8.046886 2.304972 7.760691 7.359165 18 C 5.239401 7.352405 1.379458 6.863602 6.542366 19 C 8.177868 10.315153 6.484472 1.159419 9.030599 20 C 5.602659 7.831920 2.463181 5.388917 6.823828 21 C 6.480232 8.737052 3.725855 4.831303 7.663696 22 C 7.191562 9.445752 4.870813 3.508370 8.264926 23 C 7.127254 9.330818 5.081011 2.595466 8.101671 24 C 6.334642 8.484052 4.247696 3.511238 7.305471 25 C 5.522199 7.695695 2.868427 4.834155 6.626514 26 C 4.019989 4.286132 4.427745 11.329739 4.613256 27 C 4.367014 4.326142 5.198899 11.513031 4.689621 28 C 5.435563 4.868406 6.550224 12.830373 5.513397 29 C 6.128756 5.347030 7.216628 13.909483 6.198986 30 C 5.887556 5.310789 6.686538 13.767519 6.141180 31 C 4.901405 4.801115 5.354343 12.542157 5.398276 32 H 2.098381 2.150393 6.350533 9.574778 1.080539 33 H 3.232475 2.146915 6.115729 12.202505 3.146024 34 H 3.212641 4.941472 1.960314 8.143968 4.318778 35 H 5.104871 6.114211 3.317389 10.935174 6.144780 36 H 6.909265 8.944519 3.347117 7.715657 8.217079 37 H 6.837822 9.056213 4.064120 5.635119 8.049891 38 H 8.006794 10.247020 5.828353 3.487872 9.050381 39 H 6.605168 8.632637 4.888550 3.493155 7.450463 40 H 5.141868 7.194424 2.523611 5.648781 6.215439 41 H 4.151346 4.379128 4.951121 10.715895 4.478887 42 H 7.066478 6.056161 8.291729 14.913558 7.010057 43 H 6.685138 5.999045 7.442726 14.673241 6.918113 44 H 3.256697 3.977579 4.043250 10.887914 4.123887 45 H 2.505057 4.191724 2.731811 9.124717 3.742377 46 H 5.631607 6.881621 3.003805 9.653041 6.619964 47 H 6.647461 7.870046 3.484805 10.568186 7.721668 48 H 6.080293 6.861172 4.186351 11.334213 6.941839 11 12 13 14 15 11 C 0.000000 12 C 2.525049 0.000000 13 C 3.336657 1.553674 0.000000 14 C 4.762024 2.550957 1.564248 0.000000 15 C 5.833532 3.921575 2.559078 1.535409 0.000000 16 C 5.437233 2.966182 2.521807 1.506225 2.487752 17 C 7.211991 4.770237 4.811732 3.916949 4.686600 18 C 6.651819 4.352378 4.260630 3.669832 4.361304 19 C 10.305189 8.899084 8.902491 8.914171 9.277631 20 C 7.349521 5.317520 5.267851 4.932936 5.495863 21 C 8.317189 6.335262 6.496804 6.138657 6.788362 22 C 9.185982 7.409351 7.560852 7.335606 7.902860 23 C 9.189428 7.607940 7.598931 7.531716 7.942833 24 C 8.321112 6.784856 6.581385 6.591856 6.877746 25 C 7.358411 5.597813 5.332370 5.232005 5.567022 26 C 3.216643 2.511569 1.526215 2.538025 3.006115 27 C 3.580948 3.564126 2.532105 3.629948 3.685507 28 C 4.220025 4.699052 3.806068 4.780706 4.691544 29 C 4.542559 5.060184 4.349723 5.134379 5.134233 30 C 4.255316 4.381178 3.848755 4.428265 4.667729 31 C 3.599606 3.107413 2.563104 3.124952 3.631330 32 H 3.129125 4.455199 5.201316 6.626708 7.605960 33 H 1.080603 2.859964 3.521870 4.816900 5.830598 34 H 4.312336 2.637342 1.925017 2.510562 3.102118 35 H 4.890779 2.755427 2.167087 1.092521 2.155599 36 H 8.137400 5.728449 5.870735 4.953823 5.686753 37 H 8.555334 6.479532 6.781989 6.302918 7.068869 38 H 10.014022 8.261098 8.516938 8.265702 8.884556 39 H 8.574011 7.250902 6.928420 7.068242 7.214780 40 H 6.824438 5.132113 4.629100 4.609148 4.786286 41 H 3.866265 3.800693 2.722464 3.871744 3.835313 42 H 5.366201 6.104436 5.432526 6.186627 6.103335 43 H 4.921724 5.064275 4.697787 5.102224 5.381307 44 H 2.748660 1.090824 2.189074 2.815693 4.233301 45 H 3.312145 1.090550 2.180856 2.756622 4.192751 46 H 5.999158 4.214085 2.776098 2.167613 1.091814 47 H 6.795999 4.718343 3.511366 2.173253 1.092585 48 H 5.799688 4.243665 2.823005 2.173456 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432103 0.000000 18 C 2.226413 1.365930 0.000000 19 C 7.736599 6.614953 5.704193 0.000000 20 C 3.596195 2.537576 1.474791 4.229503 0.000000 21 C 4.717053 3.035899 2.503716 3.720471 1.399705 22 C 5.972920 4.412306 3.775665 2.453975 2.420679 23 C 6.317344 5.203706 4.268159 1.436048 2.793457 24 C 5.537447 4.938055 3.764288 2.455232 2.420245 25 C 4.154597 3.755572 2.486374 3.722117 1.399240 26 C 3.866637 6.242946 5.753661 10.278327 6.758708 27 C 4.884795 7.246055 6.565723 10.526843 7.380027 28 C 6.140793 8.539170 7.919684 11.864960 8.761938 29 C 6.585659 8.989638 8.556582 12.904586 9.549825 30 C 5.872366 8.207779 7.956099 12.711691 9.085125 31 C 4.525010 6.841386 6.597612 11.465425 7.750606 32 H 6.780062 7.967021 7.062622 8.829052 7.132870 33 H 5.700987 7.616102 7.188867 11.217098 8.037734 34 H 2.481459 4.224671 3.204905 7.087585 3.796181 35 H 2.119688 4.264099 4.328125 9.794135 5.699120 36 H 3.490839 1.079674 2.207524 6.609682 2.938122 37 H 4.822430 2.754788 2.728489 4.585924 2.160051 38 H 6.860758 5.079415 4.649801 2.673074 3.404081 39 H 6.179344 5.874720 4.633347 2.675300 3.403524 40 H 3.775074 4.020394 2.684441 4.596285 2.149501 41 H 4.907976 7.152634 6.297677 9.772798 6.925300 42 H 7.651348 10.057720 9.634830 13.924520 10.622254 43 H 6.514105 8.762533 8.651964 13.599466 9.855859 44 H 3.363594 5.099506 4.955994 9.799481 6.064730 45 H 2.570060 3.919341 3.501429 8.039252 4.420381 46 H 2.772216 4.812500 4.206982 8.592372 5.106173 47 H 2.698699 4.503827 4.416058 9.461401 5.608326 48 H 3.440157 5.718006 5.414199 10.252385 6.540122 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787037 2.424274 1.398648 0.000000 25 C 2.412893 2.787969 2.408523 1.386192 0.000000 26 C 8.012337 9.052156 9.014306 7.922896 6.718081 27 C 8.692153 9.598386 9.362271 8.158965 7.080207 28 C 10.075384 10.982275 10.724381 9.501456 8.446372 29 C 10.825162 11.831707 11.701222 10.534154 9.397759 30 C 10.295030 11.401557 11.433196 10.360086 9.134908 31 C 8.937189 10.067637 10.158346 9.135111 7.878134 32 H 7.880401 8.312087 8.045012 7.305201 6.819290 33 H 9.037207 9.991982 10.050049 9.160547 8.115486 34 H 5.110741 5.994694 5.835170 4.726535 3.549325 35 H 6.792868 8.061746 8.388449 7.536653 6.163743 36 H 2.942325 4.260795 5.270702 5.277395 4.277895 37 H 1.084642 2.134101 3.386311 3.871407 3.400320 38 H 2.147906 1.083962 2.155577 3.405551 3.871895 39 H 3.871035 3.405686 2.155060 1.084011 2.148115 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256306 9.047663 8.679502 7.423615 6.446555 42 H 11.903514 12.899107 12.741045 11.554570 10.439786 43 H 11.018220 12.176903 12.292361 11.265999 10.008194 44 H 7.000188 8.154230 8.478708 7.726717 6.501394 45 H 5.336922 6.428515 6.730366 6.030481 4.854699 46 H 6.465590 7.451417 7.321023 6.159138 4.928323 47 H 6.815394 7.970545 8.111161 7.135703 5.820636 48 H 7.845758 8.947508 8.940203 7.825691 6.543627 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406050 1.385571 0.000000 29 C 2.823992 2.428307 1.385234 0.000000 30 C 2.442498 2.786105 2.381922 1.390373 0.000000 31 C 1.394709 2.379139 2.721588 2.393543 1.384112 32 H 5.588897 5.528796 6.322230 7.096081 7.144037 33 H 3.023875 3.480716 3.855786 3.864095 3.446809 34 H 3.197691 3.607135 4.991972 5.875994 5.636103 35 H 2.754827 4.036865 4.995687 5.051057 4.095086 36 H 7.296114 8.320894 9.608757 10.028344 9.201700 37 H 8.305343 9.125430 10.493582 11.128411 10.474083 38 H 10.022520 10.613293 11.997781 12.816816 12.340988 39 H 8.154190 8.206687 9.497175 10.623106 10.590139 40 H 5.914848 6.162715 7.507556 8.508251 8.336394 41 H 2.145050 1.081632 2.146789 3.402986 3.867629 42 H 3.906949 3.403542 2.146327 1.083170 2.163018 43 H 3.409396 3.869067 3.378799 2.163071 1.083479 44 H 2.742110 3.978608 4.912086 4.969474 4.043567 45 H 3.460844 4.470120 5.690272 6.118062 5.425894 46 H 3.332962 3.680941 4.777424 5.484343 5.256258 47 H 4.013248 4.746156 5.673375 5.998741 5.435550 48 H 2.670730 3.206820 3.962220 4.280385 3.887635 31 32 33 34 35 31 C 0.000000 32 H 6.439308 0.000000 33 H 2.994077 4.160186 0.000000 34 H 4.436748 4.953793 4.880585 0.000000 35 H 2.819284 7.125980 4.743044 3.509943 0.000000 36 H 7.838024 8.775930 8.548820 5.263593 5.209444 37 H 9.094895 8.332996 9.212113 5.639310 6.803596 38 H 10.992877 9.053624 10.826051 7.014384 8.929222 39 H 9.440623 7.360937 9.436502 5.011145 8.075678 40 H 7.136978 6.476233 7.538033 2.776134 5.624045 41 H 3.366581 5.174732 4.046805 3.163920 4.519924 42 H 3.386850 7.860164 4.626243 6.928846 6.059053 43 H 2.134961 7.939471 3.984782 6.557969 4.567213 44 H 2.809858 5.157847 2.720501 3.624604 2.575023 45 H 4.109254 4.588681 3.806986 2.528584 3.066312 46 H 4.263239 7.366472 6.151161 2.671084 3.060886 47 H 4.439913 8.572570 6.761876 3.919017 2.516867 48 H 3.085705 7.837791 5.633303 3.762637 2.474325 36 37 38 39 40 36 H 0.000000 37 H 2.338239 0.000000 38 H 4.727914 2.459892 0.000000 39 H 6.287910 4.955359 4.299526 0.000000 40 H 4.743003 4.295671 4.955472 2.474563 0.000000 41 H 8.228345 8.801337 10.084843 7.368792 5.484557 42 H 11.092446 12.211550 13.888559 11.603191 9.530729 43 H 9.706895 11.113105 13.084291 11.548827 9.251599 44 H 5.990051 6.999039 8.950119 8.253319 6.082869 45 H 4.825444 5.436251 7.240044 6.608308 4.563859 46 H 5.823860 6.904115 8.479669 6.379550 4.038264 47 H 5.396267 7.008714 8.906525 7.545469 5.146903 48 H 6.716022 8.127186 9.938985 8.087325 5.699853 41 42 43 44 45 41 H 0.000000 42 H 4.287197 0.000000 43 H 4.950662 2.521028 0.000000 44 H 4.460300 5.965926 4.524018 0.000000 45 H 4.538939 7.172929 6.080328 1.773383 0.000000 46 H 3.519576 6.445664 6.091324 4.761671 4.401836 47 H 4.914074 6.919869 6.017098 4.919046 4.847800 48 H 3.562824 5.182977 4.587412 4.429195 4.751766 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773573 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327639 0.0729500 0.0654667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5829470744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5404961978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000015 -0.000014 0.000020 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3605 3439. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2410 71. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000002386 -0.000000813 0.000000852 2 9 0.000001052 0.000001353 -0.000000105 3 9 0.000001035 0.000000124 -0.000000891 4 8 0.000000811 0.000000512 0.000000456 5 7 -0.000001747 0.000001195 -0.000000696 6 7 0.000001256 -0.000001448 0.000002291 7 7 0.000000894 0.000001756 0.000001403 8 7 0.000001868 -0.000000638 0.000000445 9 7 0.000001096 -0.000001818 -0.000000650 10 6 0.000000210 -0.000000432 -0.000001999 11 6 0.000001626 -0.000002005 0.000000494 12 6 0.000001507 0.000000386 -0.000000809 13 6 -0.000000002 0.000000818 0.000001823 14 6 -0.000000915 0.000000332 -0.000000818 15 6 -0.000000312 -0.000000600 -0.000000959 16 6 -0.000000044 0.000002023 0.000000018 17 6 0.000001640 0.000001148 -0.000001951 18 6 -0.000001607 -0.000002057 0.000001865 19 6 -0.000002564 -0.000002404 -0.000002640 20 6 -0.000002357 0.000000462 -0.000000527 21 6 -0.000000532 -0.000000438 -0.000000345 22 6 0.000000931 -0.000001655 -0.000000116 23 6 0.000000307 -0.000000431 -0.000000514 24 6 0.000000119 -0.000000924 -0.000001146 25 6 0.000001831 -0.000002417 -0.000000708 26 6 -0.000000540 0.000001621 -0.000001841 27 6 0.000000237 0.000000914 -0.000000094 28 6 -0.000000596 0.000000564 0.000002666 29 6 -0.000001840 0.000002307 0.000000670 30 6 -0.000000321 0.000000943 0.000001024 31 6 0.000000206 0.000000727 0.000000531 32 1 0.000000657 -0.000000811 0.000001040 33 1 0.000000787 0.000000139 0.000001291 34 1 -0.000000344 0.000000233 -0.000000780 35 1 0.000000157 -0.000000029 0.000001097 36 1 0.000000498 0.000000083 0.000000062 37 1 0.000000383 -0.000001136 -0.000000442 38 1 -0.000000288 -0.000001330 -0.000000875 39 1 -0.000000580 -0.000001208 -0.000001068 40 1 -0.000000487 -0.000000481 -0.000000585 41 1 -0.000000082 -0.000000068 -0.000000096 42 1 -0.000000010 0.000001513 -0.000000166 43 1 0.000000107 0.000001324 0.000000986 44 1 0.000000428 -0.000000138 0.000001765 45 1 -0.000000191 0.000000163 0.000000768 46 1 -0.000000602 0.000000286 -0.000000508 47 1 -0.000000612 0.000000988 -0.000000236 48 1 -0.000000685 0.000001370 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000001126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002092 RMS 0.000000530 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 DE= 3.69D-10 DEPred=-1.28D-11 R=-2.87D+01 Trust test=-2.87D+01 RLast= 2.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00015 0.00119 0.00201 0.00384 0.00461 Eigenvalues --- 0.00680 0.00700 0.00816 0.01030 0.01185 Eigenvalues --- 0.01434 0.01517 0.01643 0.01813 0.01855 Eigenvalues --- 0.01884 0.01960 0.02032 0.02060 0.02110 Eigenvalues --- 0.02149 0.02164 0.02186 0.02205 0.02247 Eigenvalues --- 0.02273 0.02324 0.02419 0.02465 0.02535 Eigenvalues --- 0.02764 0.02919 0.03154 0.03524 0.04066 Eigenvalues --- 0.04202 0.04437 0.04851 0.05226 0.05307 Eigenvalues --- 0.05433 0.05520 0.05742 0.06210 0.06771 Eigenvalues --- 0.07258 0.07380 0.07866 0.08406 0.10432 Eigenvalues --- 0.11659 0.12046 0.12940 0.13310 0.13720 Eigenvalues --- 0.14253 0.14712 0.15035 0.15209 0.15368 Eigenvalues --- 0.15497 0.15695 0.15998 0.16013 0.16223 Eigenvalues --- 0.17733 0.17764 0.17995 0.18620 0.19124 Eigenvalues --- 0.20407 0.21063 0.21263 0.21616 0.21895 Eigenvalues --- 0.22049 0.22289 0.22659 0.23275 0.23558 Eigenvalues --- 0.24288 0.24554 0.25237 0.25595 0.26416 Eigenvalues --- 0.27289 0.28238 0.29075 0.29271 0.31132 Eigenvalues --- 0.31523 0.31887 0.32239 0.33400 0.33607 Eigenvalues --- 0.34055 0.34430 0.34652 0.34842 0.35078 Eigenvalues --- 0.35326 0.35438 0.35474 0.35548 0.35664 Eigenvalues --- 0.35884 0.35967 0.36353 0.36447 0.36734 Eigenvalues --- 0.37320 0.37619 0.37696 0.38670 0.40657 Eigenvalues --- 0.41286 0.42172 0.43690 0.43754 0.44222 Eigenvalues --- 0.45119 0.45900 0.46991 0.47494 0.47722 Eigenvalues --- 0.48314 0.49055 0.49824 0.50242 0.50613 Eigenvalues --- 0.51148 0.51470 0.53020 0.54827 0.58077 Eigenvalues --- 0.60321 0.65392 1.24383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 159 158 157 156 155 RFO step: Lambda=-1.59556398D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01933 0.54661 0.00566 0.33155 0.09685 Iteration 1 RMS(Cart)= 0.00004999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00001 0.00000 0.00001 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53650 0.00000 0.00000 0.00000 0.00001 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00001 0.00000 0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00001 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 -0.00001 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00001 0.00000 0.00001 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 -0.00001 -0.00001 1.86623 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26040 0.00000 0.00001 0.00000 0.00001 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 -0.00001 0.00000 -0.00001 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00001 0.00000 0.00001 1.90521 A17 1.85637 0.00000 -0.00001 0.00000 0.00000 1.85636 A18 1.92896 0.00000 0.00001 -0.00001 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89846 0.00000 -0.00001 0.00000 -0.00001 1.89844 A21 1.91616 0.00000 -0.00001 0.00000 0.00000 1.91616 A22 1.92926 0.00000 0.00000 0.00000 0.00001 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86725 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90704 0.00000 0.00001 0.00000 0.00000 1.90704 A26 1.92707 0.00000 -0.00001 0.00000 0.00000 1.92707 A27 1.94247 0.00000 0.00001 0.00000 0.00001 1.94248 A28 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00001 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90343 A32 1.88935 0.00000 -0.00001 0.00000 -0.00001 1.88934 A33 1.92059 0.00000 0.00001 0.00000 0.00000 1.92059 A34 1.92758 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 -0.00001 0.00000 -0.00001 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89977 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00001 0.00000 0.00001 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24517 0.00000 -0.00001 0.00000 -0.00001 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 -0.00001 2.10086 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09226 0.00000 0.00000 0.00000 0.00001 2.09227 A58 2.09474 0.00000 -0.00001 0.00000 -0.00001 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09344 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08473 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00001 0.00000 0.00001 3.14024 A85 3.14360 0.00000 -0.00002 -0.00001 -0.00003 3.14357 D1 -0.00052 0.00000 0.00001 0.00001 0.00002 -0.00049 D2 3.12892 0.00000 0.00001 0.00000 0.00001 3.12894 D3 0.00837 0.00000 -0.00001 -0.00001 -0.00002 0.00834 D4 -3.11071 0.00000 -0.00001 -0.00001 -0.00002 -3.11073 D5 1.21918 0.00000 0.00002 -0.00002 0.00001 1.21919 D6 -0.89759 0.00000 0.00002 -0.00002 0.00000 -0.89759 D7 -2.99649 0.00000 0.00003 -0.00002 0.00000 -2.99648 D8 0.00640 0.00000 0.00000 0.00000 0.00001 0.00641 D9 3.08281 0.00000 0.00001 0.00000 0.00001 3.08282 D10 -0.00807 0.00000 -0.00001 -0.00001 -0.00002 -0.00809 D11 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -3.07705 0.00000 -0.00001 0.00000 -0.00002 -3.07707 D13 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0.00001 0.00000 -2.85055 D69 -0.01446 0.00000 0.00001 0.00001 0.00002 -0.01444 D70 3.13940 0.00000 0.00001 0.00000 0.00001 3.13941 D71 3.10242 0.00000 0.00001 0.00000 0.00002 3.10243 D72 -0.02691 0.00000 0.00001 0.00000 0.00001 -0.02691 D73 2.83041 0.00000 -0.00007 0.00001 -0.00006 2.83035 D74 -0.31024 0.00000 -0.00007 0.00001 -0.00006 -0.31030 D75 -0.32400 0.00000 -0.00007 0.00001 -0.00005 -0.32406 D76 2.81853 0.00000 -0.00007 0.00001 -0.00005 2.81848 D77 3.12988 0.00000 0.00000 0.00001 0.00001 3.12989 D78 -0.03200 0.00000 0.00000 0.00000 0.00000 -0.03199 D79 -0.01264 0.00000 0.00000 0.00001 0.00001 -0.01264 D80 3.10866 0.00000 0.00000 0.00000 0.00000 3.10866 D81 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D82 0.00278 0.00000 0.00000 -0.00001 0.00000 0.00278 D83 0.00903 0.00000 0.00000 -0.00001 -0.00001 0.00903 D84 -3.13789 0.00000 0.00000 -0.00001 0.00000 -3.13789 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13877 0.00000 0.00000 -0.00001 0.00000 3.13877 D87 -3.11428 0.00000 0.00000 0.00000 0.00000 -3.11427 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00001 -0.00001 0.00000 3.13984 D90 0.00181 0.00000 0.00000 -0.00001 -0.00001 0.00180 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12974 D93 3.13979 0.00000 -0.00001 0.00001 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00001 0.00001 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00001 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00287 0.00000 -0.00001 0.00000 0.00000 0.00287 D101 -3.10714 0.00000 -0.00001 0.00001 -0.00001 -3.10715 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13315 0.00000 0.00001 0.00000 0.00001 3.13316 D105 -0.02555 0.00000 0.00001 0.00000 0.00001 -0.02554 D106 3.10527 0.00000 0.00001 0.00000 0.00001 3.10528 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14047 0.00000 0.00001 -0.00001 0.00000 3.14047 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00825 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13150 0.00000 -0.00001 0.00001 0.00000 -3.13150 D113 -3.14110 0.00000 -0.00001 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00001 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00001 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 -0.00001 -0.00001 3.13225 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.380977D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989297 7.925896 6.668450 2 9 0 -2.028051 10.802618 2.837271 3 9 0 2.391059 9.503394 -0.018419 4 8 0 1.075302 8.397779 4.446906 5 7 0 1.120155 11.156032 5.091841 6 7 0 2.129791 10.893210 5.951645 7 7 0 2.734171 12.507200 4.485904 8 7 0 -0.506316 7.357946 6.483818 9 7 0 3.780796 4.283938 11.991855 10 6 0 3.069078 11.727979 5.548344 11 6 0 1.502074 12.113185 4.226198 12 6 0 -0.106719 10.393182 5.136836 13 6 0 -0.065842 9.168215 4.182016 14 6 0 -1.361380 8.310767 4.364328 15 6 0 -1.360488 7.093223 3.428876 16 6 0 -1.492534 7.854229 5.793694 17 6 0 -2.206032 7.240182 8.036234 18 6 0 -0.887204 7.011797 7.763669 19 6 0 2.993735 4.748857 11.278665 20 6 0 0.112501 6.436676 8.682812 21 6 0 -0.104921 6.412602 10.065317 22 6 0 0.834164 5.857637 10.919687 23 6 0 2.016740 5.323077 10.396632 24 6 0 2.249652 5.351336 9.017802 25 6 0 1.301606 5.905109 8.171592 26 6 0 0.050722 9.656779 2.740815 27 6 0 1.176466 9.341430 1.982418 28 6 0 1.295311 9.822037 0.688317 29 6 0 0.327058 10.619316 0.100344 30 6 0 -0.801618 10.940788 0.845918 31 6 0 -0.918365 10.458470 2.138012 32 1 0 4.028797 11.781362 6.041957 33 1 0 0.858197 12.485148 3.442126 34 1 0 0.938893 7.978444 5.313665 35 1 0 -2.220441 8.942564 4.126742 36 1 0 -2.753939 7.027365 8.941885 37 1 0 -1.006070 6.846884 10.484574 38 1 0 0.661369 5.844243 11.989703 39 1 0 3.168031 4.938930 8.615832 40 1 0 1.476368 5.924410 7.102366 41 1 0 1.956664 8.728653 2.413375 42 1 0 0.456238 10.978470 -0.913353 43 1 0 -1.590914 11.560787 0.437827 44 1 0 -0.943685 11.046079 4.885621 45 1 0 -0.221443 10.056411 6.167721 46 1 0 -0.473992 6.482367 3.610634 47 1 0 -2.250614 6.482313 3.596833 48 1 0 -1.354434 7.413691 2.384655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886456 0.000000 3 F 8.726451 5.419547 0.000000 4 O 4.656060 4.243228 4.784635 0.000000 5 N 5.459585 3.888341 5.519164 2.833005 0.000000 6 N 5.960187 5.195689 6.135268 3.098929 1.351925 7 N 7.649179 5.319996 5.424897 4.431784 2.190402 8 N 2.553791 5.242018 7.434838 2.780607 4.359870 9 N 9.350757 12.650783 13.168933 9.009420 10.095290 10 C 7.239777 5.846959 6.033021 4.034667 2.081782 11 C 6.608358 4.013538 5.061431 3.746344 1.345861 12 C 4.091772 3.024426 5.797178 2.419671 1.445402 13 C 4.033894 2.886153 4.877741 1.402123 2.487125 14 C 2.847317 2.997612 5.891658 2.439633 3.844845 15 C 3.720377 3.815134 5.636211 2.944712 5.042367 16 C 1.735118 4.209539 7.182110 2.950096 4.268565 17 C 1.718878 6.304906 9.546351 4.999045 5.921727 18 C 2.540448 6.319909 8.804314 4.095520 5.323799 19 C 8.194164 11.537915 12.271632 7.979219 9.101592 20 C 3.987052 7.603537 9.503053 4.766111 6.015211 21 C 4.706208 8.672677 10.838111 6.074570 6.981147 22 C 6.080260 9.898008 11.634330 6.957539 7.881533 23 C 6.762722 10.174952 11.228912 6.763086 7.935240 24 C 6.292408 9.285159 9.945495 5.617206 7.098129 25 C 4.975426 7.970395 9.011706 4.487527 6.090154 26 C 5.259656 2.375615 3.621336 2.354909 2.986432 27 C 6.427769 3.624194 2.346234 2.640912 3.600621 28 C 7.597053 4.077289 1.342264 4.025408 4.604482 29 C 7.835352 3.615372 2.349358 4.938391 5.082530 30 C 6.912119 2.342801 3.606434 4.791330 4.665555 31 C 5.588162 1.356026 4.063822 3.681325 3.656128 32 H 8.031859 6.921948 6.678285 4.766126 3.123132 33 H 6.782267 3.395171 4.818288 4.214653 2.134650 34 H 4.155584 4.786570 5.732834 0.972482 3.190475 35 H 2.843419 2.271464 6.225979 3.355774 4.121946 36 H 2.455863 7.214275 10.624913 6.061844 6.846703 37 H 4.433989 8.670266 11.353872 6.571972 7.222960 38 H 6.780588 10.751068 12.671867 7.974062 8.718147 39 H 7.115261 9.735187 9.797362 5.807158 7.434020 40 H 4.912880 7.366743 8.021930 3.651010 5.615957 41 H 6.573629 4.512092 2.588928 2.240876 3.710269 42 H 8.869816 4.502199 2.592352 5.981269 6.044392 43 H 7.347691 2.554064 4.505234 5.760733 5.401257 44 H 4.135039 2.330421 6.127806 3.358910 2.077030 45 H 3.528574 3.861678 6.737902 2.719156 2.041218 46 H 4.214353 4.655939 5.523146 2.601628 5.155428 47 H 3.473386 4.392209 6.613781 3.931075 5.953216 48 H 4.613679 3.484745 4.916334 3.335405 5.239998 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441888 6.403689 0.000000 9 N 9.104529 11.182878 7.626751 0.000000 10 C 1.319754 1.359458 5.723263 9.871126 0.000000 11 C 2.204435 1.319378 5.634073 11.260334 2.086134 12 C 2.432266 3.600478 3.344652 9.971305 3.469396 13 C 3.305753 4.368208 2.961315 9.982303 4.271647 14 C 4.623512 5.865013 2.476134 10.041738 5.719107 15 C 5.743372 6.869840 3.183137 10.375428 6.752345 16 C 4.730919 6.420708 1.301996 8.886630 5.989528 17 C 6.040653 8.046858 2.304972 7.760697 7.359124 18 C 5.239376 7.352384 1.379461 6.863600 6.542339 19 C 8.177813 10.315079 6.484463 1.159420 9.030526 20 C 5.602628 7.831888 2.463179 5.388918 6.823792 21 C 6.480131 8.736958 3.725846 4.831310 7.663586 22 C 7.191460 9.445649 4.870805 3.508378 8.264810 23 C 7.127207 9.330758 5.081005 2.595465 8.101610 24 C 6.334671 8.484059 4.247695 3.511230 7.305489 25 C 5.522247 7.695722 2.868431 4.834149 6.626553 26 C 4.020040 4.286156 4.427753 11.329723 4.613303 27 C 4.367106 4.326198 5.198901 11.513019 4.689715 28 C 5.435659 4.868478 6.550225 12.830361 5.513504 29 C 6.128832 5.347096 7.216633 13.909470 6.199073 30 C 5.887603 5.310833 6.686545 13.767501 6.141235 31 C 4.901434 4.801137 5.354350 12.542137 5.398307 32 H 2.098379 2.150395 6.350520 9.574663 1.080539 33 H 3.232475 2.146913 6.115716 12.202430 3.146021 34 H 3.212650 4.941442 1.960332 8.143955 4.318770 35 H 5.104881 6.114230 3.317386 10.935157 6.144794 36 H 6.909205 8.944480 3.347116 7.715664 8.217020 37 H 6.837677 9.056082 4.064110 5.635129 8.049738 38 H 8.006652 10.246878 5.828340 3.487891 9.050222 39 H 6.605247 8.632685 4.888552 3.493141 7.450534 40 H 5.141994 7.194517 2.523620 5.648774 6.215555 41 H 4.151461 4.379191 4.951122 10.715887 4.479001 42 H 7.066558 6.056234 8.291733 14.913546 7.010151 43 H 6.685169 5.999082 7.442730 14.673220 6.918154 44 H 3.256690 3.977597 4.043248 10.887876 4.123888 45 H 2.505040 4.191722 2.731809 9.124686 3.742365 46 H 5.631657 6.881644 3.003810 9.653040 6.620009 47 H 6.647488 7.870056 3.484823 10.568215 7.721692 48 H 6.080321 6.861179 4.186353 11.334207 6.941864 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336639 1.553672 0.000000 14 C 4.762020 2.550960 1.564249 0.000000 15 C 5.833524 3.921581 2.559086 1.535410 0.000000 16 C 5.437226 2.966181 2.521808 1.506225 2.487756 17 C 7.211975 4.770223 4.811727 3.916948 4.686608 18 C 6.651805 4.352375 4.260635 3.669834 4.361314 19 C 10.305128 8.899061 8.902481 8.914162 9.277635 20 C 7.349495 5.317513 5.267854 4.932935 5.495871 21 C 8.317115 6.335215 6.496781 6.138648 6.788376 22 C 9.185901 7.409304 7.560830 7.335597 7.902874 23 C 9.189380 7.607923 7.598927 7.531711 7.942841 24 C 8.321114 6.784880 6.581406 6.591859 6.877746 25 C 7.358432 5.597849 5.332400 5.232011 5.567021 26 C 3.216632 2.511572 1.526219 2.538026 3.006121 27 C 3.580949 3.564141 2.532107 3.629935 3.685487 28 C 4.220037 4.699065 3.806068 4.780691 4.691520 29 C 4.542574 5.060193 4.349725 5.134373 5.134226 30 C 4.255326 4.381179 3.848757 4.428268 4.667736 31 C 3.599601 3.107407 2.563105 3.124960 3.631348 32 H 3.129124 4.455197 5.201345 6.626725 7.606000 33 H 1.080603 2.859969 3.521836 4.816890 5.830574 34 H 4.312290 2.637335 1.925014 2.510565 3.102129 35 H 4.890792 2.755431 2.167088 1.092521 2.155597 36 H 8.137378 5.728429 5.870729 4.953824 5.686767 37 H 8.555231 6.479457 6.781950 6.302905 7.068888 38 H 10.013912 8.261028 8.516901 8.265688 8.884572 39 H 8.574044 7.250949 6.928456 7.068248 7.214775 40 H 6.824510 5.132192 4.629160 4.609160 4.786273 41 H 3.866269 3.800716 2.722468 3.871725 3.835280 42 H 5.366222 6.104446 5.432529 6.186622 6.103326 43 H 4.921735 5.064269 4.697786 5.102228 5.381319 44 H 2.748689 1.090823 2.189074 2.815697 4.233309 45 H 3.312151 1.090551 2.180855 2.756620 4.192753 46 H 5.999156 4.214102 2.776120 2.167616 1.091814 47 H 6.795990 4.718346 3.511372 2.173253 1.092586 48 H 5.799670 4.243661 2.823001 2.173453 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432102 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614955 5.704190 0.000000 20 C 3.596192 2.537573 1.474788 4.229503 0.000000 21 C 4.717046 3.035907 2.503715 3.720474 1.399704 22 C 5.972914 4.412314 3.775664 2.453977 2.420680 23 C 6.317339 5.203707 4.268157 1.436047 2.793458 24 C 5.537445 4.938049 3.764285 2.455227 2.420247 25 C 4.154598 3.755564 2.486372 3.722113 1.399243 26 C 3.866639 6.242944 5.753668 10.278323 6.758714 27 C 4.884788 7.246049 6.565728 10.526842 7.380035 28 C 6.140784 8.539161 7.919686 11.864960 8.761945 29 C 6.585656 8.989630 8.556587 12.904585 9.549832 30 C 5.872367 8.207771 7.956102 12.711684 9.085128 31 C 4.525014 6.841381 6.597616 11.465415 7.750608 32 H 6.780052 7.966966 7.062585 8.828963 7.132823 33 H 5.700984 7.616100 7.188861 11.217043 8.037715 34 H 2.481470 4.224685 3.204926 7.087582 3.796199 35 H 2.119682 4.264088 4.328120 9.794121 5.699112 36 H 3.490839 1.079675 2.207518 6.609682 2.938113 37 H 4.822421 2.754806 2.728489 4.585929 2.160050 38 H 6.860748 5.079424 4.649798 2.673084 3.404079 39 H 6.179344 5.874712 4.633345 2.675292 3.403526 40 H 3.775076 4.020377 2.684437 4.596282 2.149503 41 H 4.907966 7.152630 6.297683 9.772802 6.925311 42 H 7.651344 10.057712 9.634834 13.924520 10.622261 43 H 6.514105 8.762522 8.651964 13.599455 9.855857 44 H 3.363590 5.099484 4.955984 9.799454 6.064717 45 H 2.570053 3.919321 3.501422 8.039231 4.420371 46 H 2.772217 4.812503 4.206987 8.592374 5.106179 47 H 2.698710 4.503847 4.416080 9.461428 5.608349 48 H 3.440159 5.718013 5.414205 10.252382 6.540126 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407962 1.399223 0.000000 24 C 2.787039 2.424275 1.398649 0.000000 25 C 2.412895 2.787971 2.408523 1.386192 0.000000 26 C 8.012319 9.052139 9.014308 7.922923 6.718116 27 C 8.692138 9.598373 9.362277 8.158996 7.080243 28 C 10.075368 10.982261 10.724388 9.501487 8.446406 29 C 10.825144 11.831692 11.701227 10.534185 9.397794 30 C 10.295007 11.401536 11.433195 10.360112 9.134939 31 C 8.937165 10.067613 10.158342 9.135134 7.878163 32 H 7.880269 8.311946 8.044937 7.305221 6.819330 33 H 9.037149 9.991916 10.050006 9.160544 8.115501 34 H 5.110734 5.994686 5.835176 4.726564 3.549369 35 H 6.792850 8.061730 8.388439 7.536652 6.163745 36 H 2.942333 4.260803 5.270698 5.277381 4.277879 37 H 1.084642 2.134103 3.386312 3.871410 3.400323 38 H 2.147904 1.083961 2.155579 3.405553 3.871896 39 H 3.871037 3.405687 2.155061 1.084010 2.148114 40 H 3.393802 3.871540 3.392019 2.143660 1.083586 41 H 8.256297 9.047655 8.679513 7.423649 6.446592 42 H 11.903497 12.899092 12.741051 11.554601 10.439821 43 H 11.018192 12.176876 12.292355 11.266020 10.008221 44 H 7.000135 8.154178 8.478686 7.726734 6.501423 45 H 5.336870 6.428467 6.730349 6.030506 4.854738 46 H 6.465603 7.451430 7.321030 6.159135 4.928318 47 H 6.815434 7.970587 8.111190 7.135714 5.820640 48 H 7.845766 8.947516 8.940205 7.825688 6.543624 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428310 1.385236 0.000000 30 C 2.442498 2.786107 2.381922 1.390372 0.000000 31 C 1.394708 2.379140 2.721585 2.393542 1.384112 32 H 5.588960 5.528917 6.322370 7.096195 7.144109 33 H 3.023826 3.480661 3.855735 3.864058 3.446785 34 H 3.197690 3.607130 4.991966 5.875991 5.636101 35 H 2.754828 4.036855 4.995673 5.051052 4.095090 36 H 7.296110 8.320888 9.608747 10.028336 9.201691 37 H 8.305307 9.125398 10.493548 11.128374 10.474041 38 H 10.022487 10.613265 11.997752 12.816784 12.340950 39 H 8.154234 8.206736 9.497226 10.623156 10.590182 40 H 5.914911 6.162778 7.507616 8.508312 8.336450 41 H 2.145052 1.081633 2.146789 3.402990 3.867633 42 H 3.906949 3.403544 2.146328 1.083171 2.163020 43 H 3.409394 3.869069 3.378800 2.163072 1.083478 44 H 2.742115 3.978626 4.912102 4.969486 4.043571 45 H 3.460848 4.470136 5.690285 6.118070 5.425893 46 H 3.332987 3.680943 4.777423 5.484357 5.256283 47 H 4.013246 4.746132 5.673342 5.998719 5.435542 48 H 2.670722 3.206779 3.962177 4.280365 3.887638 31 32 33 34 35 31 C 0.000000 32 H 6.439351 0.000000 33 H 2.994046 4.160185 0.000000 34 H 4.436746 4.953797 4.880528 0.000000 35 H 2.819294 7.125994 4.743059 3.509944 0.000000 36 H 7.838017 8.775852 8.548817 5.263605 5.209435 37 H 9.094853 8.332815 9.212034 5.639291 6.803572 38 H 10.992837 9.053433 10.825960 7.014364 8.929198 39 H 9.440662 7.361021 9.436522 5.011187 8.075682 40 H 7.137034 6.476361 7.538088 2.776217 5.624054 41 H 3.366584 5.174879 4.046753 3.163914 4.519910 42 H 3.386851 7.860289 4.626213 6.928843 6.059049 43 H 2.134960 7.939526 3.984771 6.557965 4.567219 44 H 2.809855 5.157842 2.720547 3.624598 2.575030 45 H 4.109247 4.588662 3.807001 2.528584 3.066307 46 H 4.263271 7.366532 6.151138 2.671106 3.060886 47 H 4.439918 8.572605 6.761853 3.919040 2.516853 48 H 3.085720 7.837831 5.633263 3.762632 2.474326 36 37 38 39 40 36 H 0.000000 37 H 2.338270 0.000000 38 H 4.727927 2.459889 0.000000 39 H 6.287892 4.955361 4.299529 0.000000 40 H 4.742978 4.295671 4.955473 2.474565 0.000000 41 H 8.228341 8.801312 10.084823 7.368844 5.484623 42 H 11.092438 12.211514 13.888528 11.603242 9.530788 43 H 9.706882 11.113057 13.084246 11.548866 9.251651 44 H 5.990022 6.998957 8.950043 8.253359 6.082936 45 H 4.825416 5.436167 7.239971 6.608357 4.563940 46 H 5.823867 6.904132 8.479684 6.379540 4.038244 47 H 5.396295 7.008764 8.906573 7.545468 5.146883 48 H 6.716036 8.127196 9.938993 8.087317 5.699842 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521034 0.000000 44 H 4.460324 5.965941 4.524014 0.000000 45 H 4.538965 7.172939 6.080319 1.773375 0.000000 46 H 3.519562 6.445675 6.091352 4.761688 4.401848 47 H 4.914041 6.919844 6.017094 4.919044 4.847801 48 H 3.562769 5.182956 4.587425 4.429198 4.751761 46 47 48 46 H 0.000000 47 H 1.776676 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327626 0.0729500 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5809778763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5385270817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000044 0.000007 -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 5.11D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3675 3563. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3104 757. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000000121 0.000001161 0.000000000 2 9 -0.000000052 0.000000763 0.000000811 3 9 -0.000001074 0.000000802 0.000000384 4 8 -0.000001349 -0.000000127 0.000001594 5 7 0.000000441 -0.000000770 0.000000150 6 7 0.000000100 0.000000039 0.000000182 7 7 0.000001117 -0.000000588 0.000000300 8 7 0.000000116 0.000000038 0.000000468 9 7 -0.000000925 -0.000001835 -0.000001969 10 6 0.000000260 -0.000000577 0.000000772 11 6 0.000000058 0.000000852 0.000001273 12 6 -0.000000126 0.000000550 0.000000490 13 6 0.000001396 0.000001075 -0.000000469 14 6 -0.000000723 -0.000000028 -0.000000007 15 6 -0.000000334 0.000000794 -0.000000528 16 6 -0.000000673 -0.000000235 0.000000341 17 6 0.000000002 -0.000000623 -0.000000073 18 6 -0.000000150 -0.000000023 -0.000000788 19 6 0.000000185 -0.000001733 -0.000000224 20 6 0.000000224 -0.000000983 -0.000000196 21 6 0.000000538 -0.000000689 0.000000025 22 6 -0.000000515 -0.000000914 -0.000000641 23 6 -0.000000025 -0.000001698 -0.000001886 24 6 -0.000000537 -0.000000676 -0.000001007 25 6 -0.000000078 -0.000001034 -0.000000021 26 6 -0.000000584 0.000000219 0.000000288 27 6 -0.000000015 0.000000686 0.000000033 28 6 0.000001069 0.000001079 -0.000000210 29 6 -0.000000604 0.000001058 0.000000905 30 6 0.000000244 0.000001105 0.000000904 31 6 0.000000440 0.000001222 -0.000000175 32 1 0.000000706 -0.000000753 0.000000350 33 1 0.000000577 0.000000058 0.000000999 34 1 0.000000387 -0.000000177 -0.000000790 35 1 0.000000054 0.000000911 0.000000320 36 1 0.000000165 -0.000000316 -0.000000380 37 1 0.000000389 -0.000001179 -0.000000499 38 1 0.000000173 -0.000001631 -0.000000608 39 1 -0.000000341 -0.000001261 -0.000001020 40 1 -0.000000263 -0.000000477 -0.000000477 41 1 -0.000000600 0.000000534 -0.000000261 42 1 -0.000000219 0.000001396 0.000000300 43 1 0.000000077 0.000001570 0.000000681 44 1 0.000000976 0.000000430 0.000000894 45 1 0.000000646 -0.000000160 0.000000516 46 1 -0.000000446 0.000000305 -0.000000514 47 1 -0.000000246 0.000000921 -0.000000233 48 1 -0.000000580 0.000000919 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001043 RMS 0.000000245 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 DE= -3.27D-10 DEPred=-3.38D-10 R= 9.66D-01 Trust test= 9.66D-01 RLast= 2.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00129 0.00250 0.00340 0.00400 0.00569 Eigenvalues --- 0.00684 0.00871 0.01039 0.01276 0.01359 Eigenvalues --- 0.01562 0.01607 0.01755 0.01851 0.01888 Eigenvalues --- 0.01907 0.02019 0.02060 0.02095 0.02126 Eigenvalues --- 0.02154 0.02170 0.02201 0.02226 0.02282 Eigenvalues --- 0.02343 0.02367 0.02462 0.02544 0.02583 Eigenvalues --- 0.02839 0.03101 0.03456 0.03966 0.04077 Eigenvalues --- 0.04470 0.04806 0.04959 0.05197 0.05390 Eigenvalues --- 0.05503 0.05625 0.06196 0.06616 0.06893 Eigenvalues --- 0.07561 0.07975 0.08387 0.08581 0.11020 Eigenvalues --- 0.11937 0.12420 0.12747 0.13800 0.13967 Eigenvalues --- 0.14505 0.14896 0.15118 0.15337 0.15470 Eigenvalues --- 0.15533 0.15768 0.16011 0.16214 0.16451 Eigenvalues --- 0.17604 0.17669 0.18314 0.19080 0.19446 Eigenvalues --- 0.20858 0.21241 0.21246 0.21688 0.21881 Eigenvalues --- 0.22145 0.22316 0.22922 0.23304 0.23710 Eigenvalues --- 0.24038 0.24633 0.25505 0.25821 0.26797 Eigenvalues --- 0.27673 0.28943 0.29219 0.29655 0.31215 Eigenvalues --- 0.31895 0.32288 0.32860 0.33202 0.33856 Eigenvalues --- 0.34041 0.34428 0.34799 0.34866 0.35084 Eigenvalues --- 0.35422 0.35488 0.35542 0.35614 0.35683 Eigenvalues --- 0.35780 0.36140 0.36347 0.36564 0.36752 Eigenvalues --- 0.37135 0.37725 0.37973 0.39215 0.40910 Eigenvalues --- 0.41536 0.43190 0.43613 0.43939 0.44558 Eigenvalues --- 0.45393 0.46212 0.47048 0.47754 0.47781 Eigenvalues --- 0.48003 0.49058 0.50065 0.50239 0.50755 Eigenvalues --- 0.51612 0.52319 0.53035 0.54966 0.57823 Eigenvalues --- 0.60235 0.64834 1.25766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 160 159 158 157 156 RFO step: Lambda=-3.55868813D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07874 0.02137 0.71066 0.00509 0.18415 Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86623 0.00000 0.00001 0.00000 0.00001 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00001 0.00000 0.00001 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A22 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-3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.411207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989284 7.925918 6.668454 2 9 0 -2.028055 10.802614 2.837268 3 9 0 2.391043 9.503372 -0.018432 4 8 0 1.075308 8.397799 4.446917 5 7 0 1.120151 11.156047 5.091845 6 7 0 2.129777 10.893236 5.951662 7 7 0 2.734171 12.507210 4.485910 8 7 0 -0.506308 7.357948 6.483818 9 7 0 3.780767 4.283882 11.991854 10 6 0 3.069067 11.728002 5.548363 11 6 0 1.502075 12.113194 4.226199 12 6 0 -0.106723 10.393195 5.136837 13 6 0 -0.065838 9.168227 4.182018 14 6 0 -1.361371 8.310769 4.364328 15 6 0 -1.360468 7.093226 3.428874 16 6 0 -1.492525 7.854233 5.793694 17 6 0 -2.206021 7.240196 8.036236 18 6 0 -0.887195 7.011805 7.763670 19 6 0 2.993717 4.748822 11.278665 20 6 0 0.112508 6.436679 8.682814 21 6 0 -0.104913 6.412611 10.065319 22 6 0 0.834165 5.857634 10.919687 23 6 0 2.016734 5.323059 10.396631 24 6 0 2.249648 5.351319 9.017802 25 6 0 1.301608 5.905103 8.171593 26 6 0 0.050722 9.656784 2.740814 27 6 0 1.176465 9.341432 1.982414 28 6 0 1.295303 9.822026 0.688308 29 6 0 0.327043 10.619295 0.100332 30 6 0 -0.801630 10.940773 0.845909 31 6 0 -0.918369 10.458467 2.138007 32 1 0 4.028782 11.781390 6.041984 33 1 0 0.858206 12.485145 3.442116 34 1 0 0.938896 7.978453 5.313670 35 1 0 -2.220435 8.942562 4.126740 36 1 0 -2.753929 7.027381 8.941888 37 1 0 -1.006058 6.846901 10.484575 38 1 0 0.661371 5.844238 11.989704 39 1 0 3.168022 4.938902 8.615831 40 1 0 1.476370 5.924403 7.102367 41 1 0 1.956663 8.728658 2.413374 42 1 0 0.456213 10.978435 -0.913371 43 1 0 -1.590929 11.560765 0.437814 44 1 0 -0.943688 11.046093 4.885622 45 1 0 -0.221445 10.056422 6.167722 46 1 0 -0.473956 6.482387 3.610616 47 1 0 -2.250577 6.482297 3.596844 48 1 0 -1.354438 7.413695 2.384653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886443 0.000000 3 F 8.726439 5.419546 0.000000 4 O 4.656051 4.243227 4.784641 0.000000 5 N 5.459568 3.888346 5.519188 2.832998 0.000000 6 N 5.960164 5.195694 6.135309 3.098931 1.351925 7 N 7.649162 5.320007 5.424932 4.431773 2.190402 8 N 2.553792 5.242020 7.434833 2.780605 4.359875 9 N 9.350754 12.650800 13.168955 9.009433 10.095328 10 C 7.239756 5.846968 6.033067 4.034663 2.081782 11 C 6.608343 4.013549 5.061455 3.746333 1.345861 12 C 4.091756 3.024427 5.797190 2.419668 1.445402 13 C 4.033886 2.886152 4.877742 1.402122 2.487123 14 C 2.847316 2.997611 5.891647 2.439632 3.844846 15 C 3.720390 3.815132 5.636183 2.944712 5.042366 16 C 1.735117 4.209537 7.182101 2.950092 4.268564 17 C 1.718879 6.304900 9.546343 4.999038 5.921718 18 C 2.540449 6.319908 8.804310 4.095516 5.323798 19 C 8.194162 11.537928 12.271649 7.979230 9.101622 20 C 3.987053 7.603539 9.503053 4.766110 6.015217 21 C 4.706208 8.672678 10.838111 6.074565 6.981147 22 C 6.080259 9.898012 11.634335 6.957539 7.881543 23 C 6.762721 10.174960 11.228921 6.763091 7.935260 24 C 6.292408 9.285169 9.945505 5.617215 7.098152 25 C 4.975427 7.970402 9.011711 4.487534 6.090172 26 C 5.259648 2.375615 3.621336 2.354912 2.986439 27 C 6.427761 3.624193 2.346234 2.640918 3.600634 28 C 7.597043 4.077289 1.342263 4.025415 4.604502 29 C 7.835339 3.615372 2.349358 4.938395 5.082551 30 C 6.912106 2.342801 3.606434 4.791333 4.665572 31 C 5.588152 1.356026 4.063822 3.681327 3.656137 32 H 8.031835 6.921957 6.678338 4.766124 3.123132 33 H 6.782255 3.395181 4.818294 4.214636 2.134648 34 H 4.155575 4.786570 5.732837 0.972481 3.190480 35 H 2.843414 2.271463 6.225969 3.355772 4.121949 36 H 2.455863 7.214268 10.624905 6.061837 6.846693 37 H 4.433987 8.670263 11.353867 6.571962 7.222952 38 H 6.780588 10.751074 12.671873 7.974061 8.718156 39 H 7.115262 9.735201 9.797377 5.807173 7.434053 40 H 4.912881 7.366750 8.021935 3.651021 5.615976 41 H 6.573621 4.512091 2.588928 2.240882 3.710281 42 H 8.869802 4.502199 2.592353 5.981275 6.044418 43 H 7.347679 2.554066 4.505233 5.760736 5.401274 44 H 4.135027 2.330427 6.127819 3.358909 2.077028 45 H 3.528557 3.861679 6.737912 2.719149 2.041216 46 H 4.214383 4.655927 5.523094 2.601619 5.155416 47 H 3.473401 4.392222 6.613755 3.931066 5.953215 48 H 4.613680 3.484737 4.916320 3.335425 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441891 6.403689 0.000000 9 N 9.104573 11.182919 7.626752 0.000000 10 C 1.319753 1.359458 5.723264 9.871171 0.000000 11 C 2.204434 1.319379 5.634076 11.260371 2.086134 12 C 2.432265 3.600478 3.344660 9.971336 3.469395 13 C 3.305756 4.368204 2.961319 9.982321 4.271647 14 C 4.623514 5.865013 2.476135 10.041741 5.719108 15 C 5.743374 6.869834 3.183136 10.375420 6.752344 16 C 4.730916 6.420705 1.301997 8.886630 5.989523 17 C 6.040637 8.046848 2.304972 7.760692 7.359108 18 C 5.239370 7.352379 1.379460 6.863597 6.542331 19 C 8.177847 10.315109 6.484464 1.159420 9.030559 20 C 5.602630 7.831888 2.463179 5.388915 6.823791 21 C 6.480125 8.736953 3.725846 4.831307 7.663578 22 C 7.191466 9.445654 4.870806 3.508375 8.264813 23 C 7.127229 9.330775 5.081005 2.595465 8.101629 24 C 6.334700 8.484078 4.247696 3.511229 7.305514 25 C 5.522267 7.695734 2.868432 4.834147 6.626568 26 C 4.020054 4.286163 4.427755 11.329742 4.613315 27 C 4.367131 4.326210 5.198901 11.513040 4.689738 28 C 5.435691 4.868505 6.550223 12.830383 5.513539 29 C 6.128863 5.347129 7.216630 13.909492 6.199110 30 C 5.887624 5.310859 6.686544 13.767521 6.141261 31 C 4.901447 4.801151 5.354352 12.542156 5.398323 32 H 2.098379 2.150394 6.350519 9.574711 1.080539 33 H 3.232474 2.146914 6.115717 12.202462 3.146021 34 H 3.212661 4.941441 1.960328 8.143969 4.318775 35 H 5.104882 6.114233 3.317387 10.935161 6.144796 36 H 6.909187 8.944468 3.347115 7.715654 8.217002 37 H 6.837660 9.056070 4.064108 5.635126 8.049719 38 H 8.006656 10.246883 5.828342 3.487886 9.050223 39 H 6.605289 8.632714 4.888554 3.493141 7.450572 40 H 5.142019 7.194530 2.523621 5.648773 6.215575 41 H 4.151488 4.379199 4.951120 10.715907 4.479025 42 H 7.066594 6.056277 8.291730 14.913569 7.010197 43 H 6.685191 5.999111 7.442731 14.673240 6.918182 44 H 3.256684 3.977597 4.043259 10.887906 4.123885 45 H 2.505032 4.191721 2.731817 9.124716 3.742359 46 H 5.631653 6.881621 3.003822 9.653043 6.619996 47 H 6.647485 7.870053 3.484804 10.568175 7.721687 48 H 6.080338 6.861188 4.186357 11.334212 6.941880 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336635 1.553672 0.000000 14 C 4.762021 2.550963 1.564251 0.000000 15 C 5.833520 3.921583 2.559086 1.535411 0.000000 16 C 5.437225 2.966182 2.521809 1.506226 2.487760 17 C 7.211967 4.770218 4.811725 3.916947 4.686614 18 C 6.651803 4.352377 4.260636 3.669834 4.361316 19 C 10.305157 8.899087 8.902495 8.914164 9.277628 20 C 7.349499 5.317522 5.267858 4.932936 5.495871 21 C 8.317114 6.335219 6.496783 6.138648 6.788378 22 C 9.185909 7.409315 7.560835 7.335598 7.902873 23 C 9.189398 7.607942 7.598937 7.531712 7.942835 24 C 8.321135 6.784902 6.581419 6.591861 6.877739 25 C 7.358446 5.597867 5.332411 5.232013 5.567017 26 C 3.216636 2.511576 1.526218 2.538023 3.006113 27 C 3.580958 3.564149 2.532108 3.629930 3.685471 28 C 4.220057 4.699076 3.806069 4.780684 4.691499 29 C 4.542600 5.060203 4.349725 5.134364 5.134203 30 C 4.255348 4.381187 3.848757 4.428262 4.667721 31 C 3.599613 3.107412 2.563105 3.124958 3.631341 32 H 3.129124 4.455197 5.201346 6.626726 7.606000 33 H 1.080602 2.859968 3.521825 4.816888 5.830564 34 H 4.312290 2.637341 1.925017 2.510561 3.102122 35 H 4.890796 2.755433 2.167089 1.092521 2.155598 36 H 8.137370 5.728422 5.870726 4.953822 5.686774 37 H 8.555224 6.479453 6.781947 6.302903 7.068890 38 H 10.013920 8.261039 8.516907 8.265689 8.884572 39 H 8.574072 7.250977 6.928473 7.068251 7.214767 40 H 6.824525 5.132212 4.629173 4.609162 4.786267 41 H 3.866273 3.800723 2.722468 3.871719 3.835262 42 H 5.366254 6.104458 5.432529 6.186611 6.103300 43 H 4.921759 5.064277 4.697787 5.102223 5.381306 44 H 2.748691 1.090823 2.189078 2.815707 4.233318 45 H 3.312151 1.090551 2.180854 2.756622 4.192755 46 H 5.999136 4.214099 2.776112 2.167618 1.091814 47 H 6.795991 4.718348 3.511372 2.173253 1.092585 48 H 5.799677 4.243669 2.823011 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614951 5.704188 0.000000 20 C 3.596193 2.537574 1.474789 4.229500 0.000000 21 C 4.717046 3.035907 2.503715 3.720472 1.399704 22 C 5.972914 4.412313 3.775664 2.453975 2.420679 23 C 6.317339 5.203704 4.268155 1.436046 2.793456 24 C 5.537446 4.938048 3.764285 2.455228 2.420246 25 C 4.154599 3.755564 2.486373 3.722111 1.399242 26 C 3.866637 6.242939 5.753667 10.278337 6.758718 27 C 4.884785 7.246045 6.565727 10.526859 7.380037 28 C 6.140779 8.539155 7.919683 11.864977 8.761947 29 C 6.585649 8.989622 8.556582 12.904601 9.549832 30 C 5.872363 8.207764 7.956100 12.711700 9.085130 31 C 4.525012 6.841376 6.597616 11.465430 7.750612 32 H 6.780047 7.966948 7.062575 8.828998 7.132820 33 H 5.700982 7.616096 7.188859 11.217068 8.037718 34 H 2.481464 4.224677 3.204921 7.087593 3.796198 35 H 2.119682 4.264085 4.328119 9.794125 5.699113 36 H 3.490837 1.079674 2.207518 6.609674 2.938112 37 H 4.822420 2.754806 2.728488 4.585926 2.160050 38 H 6.860749 5.079423 4.649799 2.673079 3.404079 39 H 6.179345 5.874711 4.633345 2.675294 3.403526 40 H 3.775077 4.020377 2.684437 4.596281 2.149502 41 H 4.907961 7.152625 6.297680 9.772818 6.925313 42 H 7.651336 10.057703 9.634829 13.924538 10.622262 43 H 6.514101 8.762516 8.651962 13.599471 9.855860 44 H 3.363597 5.099481 4.955989 9.799479 6.064727 45 H 2.570054 3.919314 3.501424 8.039256 4.420379 46 H 2.772233 4.812530 4.207007 8.592379 5.106194 47 H 2.698704 4.503843 4.416064 9.461391 5.608328 48 H 3.440160 5.718015 5.414208 10.252388 6.540132 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012320 9.052144 9.014317 7.922934 6.718124 27 C 8.692139 9.598379 9.362287 8.159008 7.080251 28 C 10.075369 10.982267 10.724398 9.501498 8.446413 29 C 10.825145 11.831697 11.701237 10.534194 9.397800 30 C 10.295008 11.401541 11.433205 10.360122 9.134946 31 C 8.937167 10.067619 10.158352 9.135145 7.878172 32 H 7.880257 8.311947 8.044957 7.305247 6.819345 33 H 9.037151 9.991924 10.050022 9.160560 8.115511 34 H 5.110731 5.994687 5.835181 4.726574 3.549376 35 H 6.792851 8.061731 8.388441 7.536655 6.163748 36 H 2.942333 4.260800 5.270694 5.277378 4.277877 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871540 3.392017 2.143659 1.083586 41 H 8.256297 9.047660 8.679522 7.423660 6.446600 42 H 11.903498 12.899098 12.741061 11.554611 10.439826 43 H 11.018194 12.176882 12.292365 11.266031 10.008228 44 H 7.000140 8.154190 8.478704 7.726756 6.501441 45 H 5.336873 6.428477 6.730368 6.030527 4.854755 46 H 6.465621 7.451444 7.321036 6.159139 4.928326 47 H 6.815417 7.970563 8.111157 7.135679 5.820610 48 H 7.845771 8.947521 8.940210 7.825695 6.543631 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721586 2.393541 1.384112 32 H 5.588974 5.528944 6.322410 7.096236 7.144138 33 H 3.023819 3.480654 3.855738 3.864072 3.446800 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754825 4.036850 4.995666 5.051043 4.095083 36 H 7.296105 8.320883 9.608741 10.028327 9.201684 37 H 8.305304 9.125395 10.493545 11.128370 10.474038 38 H 10.022493 10.613271 11.997759 12.816790 12.340956 39 H 8.154250 8.206753 9.497242 10.623170 10.590197 40 H 5.914921 6.162787 7.507623 8.508317 8.336457 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742122 3.978634 4.912114 4.969499 4.043582 45 H 3.460850 4.470141 5.690294 6.118078 5.425899 46 H 3.332962 3.680906 4.777379 5.484314 5.256251 47 H 4.013245 4.746119 5.673327 5.998706 5.435541 48 H 2.670725 3.206779 3.962167 4.280347 3.887622 31 32 33 34 35 31 C 0.000000 32 H 6.439368 0.000000 33 H 2.994051 4.160185 0.000000 34 H 4.436749 4.953803 4.880522 0.000000 35 H 2.819291 7.125996 4.743062 3.509941 0.000000 36 H 7.838011 8.775831 8.548812 5.263597 5.209432 37 H 9.094850 8.332792 9.212030 5.639284 6.803571 38 H 10.992844 9.053430 10.825970 7.014365 8.929200 39 H 9.440677 7.361062 9.436544 5.011201 8.075686 40 H 7.137043 6.476381 7.538096 2.776227 5.624056 41 H 3.366582 5.174907 4.046741 3.163917 4.519904 42 H 3.386850 7.860340 4.626234 6.928847 6.059038 43 H 2.134960 7.939556 3.984793 6.557968 4.567214 44 H 2.809864 5.157838 2.720551 3.624605 2.575040 45 H 4.109251 4.588655 3.807002 2.528587 3.066309 46 H 4.263249 7.366521 6.151109 2.671097 3.060888 47 H 4.439923 8.572598 6.761853 3.919019 2.516863 48 H 3.085713 7.837850 5.633260 3.762642 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338270 0.000000 38 H 4.727925 2.459891 0.000000 39 H 6.287889 4.955361 4.299529 0.000000 40 H 4.742976 4.295670 4.955472 2.474565 0.000000 41 H 8.228336 8.801308 10.084828 7.368861 5.484632 42 H 11.092428 12.211510 13.888535 11.603256 9.530793 43 H 9.706874 11.113056 13.084254 11.548881 9.251658 44 H 5.990017 6.998956 8.950055 8.253387 6.082955 45 H 4.825408 5.436163 7.239982 6.608384 4.563959 46 H 5.823895 6.904152 8.479700 6.379539 4.038247 47 H 5.396292 7.008752 8.906551 7.545430 5.146850 48 H 6.716036 8.127199 9.938998 8.087325 5.699850 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460331 5.965955 4.524026 0.000000 45 H 4.538969 7.172949 6.080327 1.773376 0.000000 46 H 3.519521 6.445628 6.091324 4.761691 4.401849 47 H 4.914021 6.919827 6.017096 4.919059 4.847799 48 H 3.562772 5.182933 4.587406 4.429207 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729498 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5803632608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5379124906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000034 0.000006 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3675 3563. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3675 3563. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000041 0.000000287 0.000000150 2 9 0.000000175 0.000000984 0.000000700 3 9 -0.000000290 0.000000878 0.000000047 4 8 -0.000000208 0.000000043 -0.000000005 5 7 0.000000411 -0.000000073 0.000000549 6 7 0.000000476 -0.000000427 0.000000294 7 7 0.000000532 -0.000000110 0.000000660 8 7 -0.000000180 0.000000058 -0.000000284 9 7 0.000000044 -0.000002046 -0.000001094 10 6 0.000000586 -0.000000617 0.000000474 11 6 0.000000460 0.000000074 0.000000765 12 6 0.000000362 0.000000204 0.000000413 13 6 -0.000000044 0.000000312 0.000000276 14 6 -0.000000118 0.000000584 0.000000129 15 6 -0.000000416 0.000000764 -0.000000120 16 6 0.000000086 0.000000236 0.000000046 17 6 -0.000000044 -0.000000123 -0.000000067 18 6 0.000000027 -0.000000382 -0.000000257 19 6 -0.000000602 -0.000001625 -0.000001402 20 6 -0.000000113 -0.000000691 -0.000000419 21 6 0.000000014 -0.000001015 -0.000000506 22 6 0.000000185 -0.000001364 -0.000000695 23 6 0.000000009 -0.000001444 -0.000000690 24 6 -0.000000295 -0.000001086 -0.000000710 25 6 -0.000000241 -0.000000751 -0.000000671 26 6 -0.000000018 0.000000643 0.000000297 27 6 -0.000000131 0.000000583 0.000000084 28 6 -0.000000231 0.000000878 0.000000151 29 6 -0.000000067 0.000001237 0.000000472 30 6 0.000000068 0.000001244 0.000000567 31 6 0.000000011 0.000000936 0.000000594 32 1 0.000000679 -0.000000796 0.000000406 33 1 0.000000542 0.000000360 0.000000861 34 1 -0.000000094 -0.000000031 -0.000000265 35 1 -0.000000027 0.000000714 0.000000294 36 1 0.000000018 -0.000000249 -0.000000041 37 1 0.000000114 -0.000000888 -0.000000269 38 1 0.000000082 -0.000001494 -0.000000671 39 1 -0.000000370 -0.000001161 -0.000001037 40 1 -0.000000343 -0.000000559 -0.000000665 41 1 -0.000000234 0.000000370 -0.000000101 42 1 -0.000000098 0.000001405 0.000000561 43 1 0.000000103 0.000001482 0.000000861 44 1 0.000000375 0.000000334 0.000000662 45 1 0.000000356 -0.000000062 0.000000373 46 1 -0.000000534 0.000000548 -0.000000382 47 1 -0.000000535 0.000000860 -0.000000237 48 1 -0.000000441 0.000000975 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002046 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000322 RMS 0.000000077 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 DE= -1.50D-11 DEPred=-6.41D-11 R= 2.34D-01 Trust test= 2.34D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00007 0.00061 0.00196 0.00361 Eigenvalues --- 0.00398 0.00665 0.00846 0.01080 0.01374 Eigenvalues --- 0.01473 0.01574 0.01687 0.01756 0.01799 Eigenvalues --- 0.01880 0.01913 0.02026 0.02051 0.02102 Eigenvalues --- 0.02120 0.02178 0.02187 0.02217 0.02247 Eigenvalues --- 0.02310 0.02379 0.02547 0.02603 0.02684 Eigenvalues --- 0.03074 0.03227 0.03520 0.03844 0.03985 Eigenvalues --- 0.04217 0.04509 0.04768 0.04847 0.05260 Eigenvalues --- 0.05304 0.05770 0.05824 0.06289 0.06523 Eigenvalues --- 0.07324 0.07810 0.08089 0.08725 0.10197 Eigenvalues --- 0.11872 0.12063 0.12605 0.13084 0.13652 Eigenvalues --- 0.13742 0.14290 0.14884 0.15240 0.15462 Eigenvalues --- 0.15487 0.15636 0.15929 0.16013 0.16187 Eigenvalues --- 0.16436 0.17463 0.17775 0.18328 0.19330 Eigenvalues --- 0.19613 0.20816 0.21291 0.21481 0.21800 Eigenvalues --- 0.22155 0.22337 0.22733 0.23191 0.23556 Eigenvalues --- 0.24163 0.24535 0.24885 0.25457 0.26019 Eigenvalues --- 0.26205 0.27702 0.28923 0.29579 0.30267 Eigenvalues --- 0.31574 0.32048 0.32683 0.33355 0.33821 Eigenvalues --- 0.34157 0.34290 0.34404 0.34965 0.34987 Eigenvalues --- 0.35262 0.35318 0.35554 0.35612 0.35838 Eigenvalues --- 0.36057 0.36126 0.36473 0.36698 0.36932 Eigenvalues --- 0.37520 0.37789 0.38344 0.39662 0.40574 Eigenvalues --- 0.41835 0.42083 0.42482 0.44094 0.44760 Eigenvalues --- 0.44831 0.46530 0.46785 0.47174 0.47842 Eigenvalues --- 0.48285 0.49226 0.49647 0.51080 0.51803 Eigenvalues --- 0.53033 0.55196 0.55338 0.57476 0.59804 Eigenvalues --- 0.63478 0.66878 1.27353 Eigenvalue 1 is 7.99D-15 Eigenvector: D75 D73 D76 D74 D19 1 0.37223 0.36722 0.35098 0.34597 0.28487 D17 D18 D63 D65 D16 1 0.26431 0.24632 -0.16661 -0.14426 0.13663 Eigenvalue 2 is 7.16D-05 Eigenvector: D13 D12 D6 D37 D38 1 0.22855 0.21429 -0.18789 0.18086 0.16941 D5 D36 D48 D14 D7 1 -0.16935 0.16807 -0.16230 0.16177 -0.15871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 161 160 159 158 157 RFO step: Lambda=-4.30828293D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.05827 0.28688 0.08522 -0.43159 0.00123 Iteration 1 RMS(Cart)= 0.00008242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00001 0.00001 3.27891 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 -0.00001 -0.00001 2.56251 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00001 0.00001 2.64964 R6 1.83772 0.00000 0.00000 0.00001 0.00001 1.83773 R7 2.55477 0.00000 0.00000 0.00001 0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54330 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46041 R14 2.60680 0.00000 0.00000 -0.00001 -0.00001 2.60679 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00001 0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06085 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00001 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00001 0.00001 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 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-0.00001 -0.00001 -0.00869 D124 -3.13969 0.00000 0.00000 -0.00001 -0.00001 -3.13971 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000438 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-2.655331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989297 7.925946 6.668483 2 9 0 -2.028023 10.802645 2.837262 3 9 0 2.391089 9.503310 -0.018376 4 8 0 1.075300 8.397777 4.446940 5 7 0 1.120148 11.156089 5.091796 6 7 0 2.129842 10.893275 5.951538 7 7 0 2.734115 12.507285 4.485779 8 7 0 -0.506323 7.357943 6.483841 9 7 0 3.780780 4.283831 11.991825 10 6 0 3.069089 11.728070 5.548196 11 6 0 1.502005 12.113259 4.226148 12 6 0 -0.106702 10.393201 5.136852 13 6 0 -0.065841 9.168226 4.182038 14 6 0 -1.361386 8.310785 4.364354 15 6 0 -1.360504 7.093257 3.428881 16 6 0 -1.492532 7.854247 5.793722 17 6 0 -2.206033 7.240208 8.036256 18 6 0 -0.887208 7.011801 7.763689 19 6 0 2.993712 4.748775 11.278661 20 6 0 0.112492 6.436659 8.682831 21 6 0 -0.104970 6.412488 10.065329 22 6 0 0.834109 5.857498 10.919691 23 6 0 2.016722 5.323025 10.396639 24 6 0 2.249685 5.351393 9.017822 25 6 0 1.301642 5.905177 8.171616 26 6 0 0.050726 9.656768 2.740829 27 6 0 1.176481 9.341400 1.982453 28 6 0 1.295344 9.821987 0.688349 29 6 0 0.327094 10.619251 0.100348 30 6 0 -0.801580 10.940754 0.845911 31 6 0 -0.918346 10.458468 2.138011 32 1 0 4.028835 11.781470 6.041752 33 1 0 0.858074 12.485232 3.442125 34 1 0 0.938880 7.978458 5.313709 35 1 0 -2.220441 8.942599 4.126784 36 1 0 -2.753936 7.027401 8.941912 37 1 0 -1.006154 6.846693 10.484590 38 1 0 0.661281 5.844026 11.989701 39 1 0 3.168094 4.939053 8.615856 40 1 0 1.476441 5.924552 7.102398 41 1 0 1.956664 8.728622 2.413435 42 1 0 0.456275 10.978374 -0.913359 43 1 0 -1.590868 11.560749 0.437801 44 1 0 -0.943703 11.046076 4.885684 45 1 0 -0.221350 10.056423 6.167746 46 1 0 -0.473986 6.482413 3.610590 47 1 0 -2.250610 6.482326 3.596855 48 1 0 -1.354495 7.413743 2.384665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886482 0.000000 3 F 8.726438 5.419547 0.000000 4 O 4.656053 4.243237 4.784616 0.000000 5 N 5.459607 3.888294 5.519134 2.833044 0.000000 6 N 5.960255 5.195649 6.135156 3.098933 1.351928 7 N 7.649203 5.319902 5.424845 4.431843 2.190405 8 N 2.553798 5.242049 7.434812 2.780603 4.359944 9 N 9.350771 12.650816 13.168870 9.009410 10.095409 10 C 7.239836 5.846890 6.032907 4.034701 2.081785 11 C 6.608357 4.013454 5.061452 3.746416 1.345859 12 C 4.091771 3.024439 5.797176 2.419675 1.445404 13 C 4.033890 2.886158 4.877732 1.402129 2.487133 14 C 2.847316 2.997628 5.891647 2.439637 3.844859 15 C 3.720398 3.815121 5.636168 2.944716 5.042373 16 C 1.735124 4.209567 7.182090 2.950086 4.268601 17 C 1.718879 6.304934 9.546322 4.999030 5.921778 18 C 2.540456 6.319940 8.804283 4.095509 5.323872 19 C 8.194178 11.537954 12.271585 7.979219 9.101715 20 C 3.987063 7.603573 9.503019 4.766105 6.015307 21 C 4.706215 8.672748 10.838109 6.074595 6.981310 22 C 6.080270 9.898077 11.634322 6.957564 7.881703 23 C 6.762734 10.174988 11.228868 6.763083 7.935354 24 C 6.292428 9.285163 9.945416 5.617170 7.098171 25 C 4.975448 7.970395 9.011628 4.487482 6.090181 26 C 5.259653 2.375611 3.621335 2.354915 2.986415 27 C 6.427760 3.624193 2.346232 2.640901 3.600596 28 C 7.597048 4.077289 1.342264 4.025394 4.604441 29 C 7.835352 3.615370 2.349361 4.938382 5.082488 30 C 6.912128 2.342800 3.606436 4.791327 4.665507 31 C 5.588173 1.356020 4.063827 3.681334 3.656088 32 H 8.031938 6.921877 6.678127 4.766148 3.123135 33 H 6.782237 3.395072 4.818409 4.214751 2.134647 34 H 4.155568 4.786578 5.732820 0.972485 3.190524 35 H 2.843406 2.271489 6.225991 3.355777 4.121932 36 H 2.455862 7.214303 10.624885 6.061828 6.846750 37 H 4.433996 8.670375 11.353906 6.572027 7.223177 38 H 6.780595 10.751158 12.671879 7.974102 8.718352 39 H 7.115284 9.735168 9.797252 5.807101 7.434018 40 H 4.912910 7.366712 8.021815 3.650920 5.615910 41 H 6.573603 4.512086 2.588933 2.240848 3.710253 42 H 8.869815 4.502197 2.592357 5.981261 6.044353 43 H 7.347707 2.554063 4.505235 5.760733 5.401207 44 H 4.134978 2.330460 6.127869 3.358922 2.077033 45 H 3.528626 3.861740 6.737869 2.719114 2.041213 46 H 4.214415 4.655907 5.523031 2.601612 5.155433 47 H 3.473414 4.392230 6.613744 3.931065 5.953228 48 H 4.613679 3.484700 4.916329 3.335446 5.239997 6 7 8 9 10 6 N 0.000000 7 N 2.262437 0.000000 8 N 4.441991 6.403781 0.000000 9 N 9.104692 11.183087 7.626749 0.000000 10 C 1.319754 1.359454 5.723374 9.871350 0.000000 11 C 2.204430 1.319378 5.634145 11.260483 2.086128 12 C 2.432267 3.600485 3.344677 9.971338 3.469399 13 C 3.305745 4.368218 2.961325 9.982313 4.271648 14 C 4.623536 5.865022 2.476140 10.041741 5.719128 15 C 5.743383 6.869835 3.183153 10.375437 6.752353 16 C 4.730982 6.420749 1.301994 8.886628 5.989588 17 C 6.040759 8.046928 2.304966 7.760710 7.359229 18 C 5.239497 7.352484 1.379456 6.863604 6.542468 19 C 8.177982 10.315286 6.484467 1.159418 9.030751 20 C 5.602775 7.832027 2.463180 5.388919 6.823960 21 C 6.480364 8.737181 3.725859 4.831317 7.663847 22 C 7.191698 9.445894 4.870817 3.508385 8.265089 23 C 7.127370 9.330944 5.081007 2.595466 8.101819 24 C 6.334739 8.484155 4.247692 3.511215 7.305596 25 C 5.522299 7.695791 2.868423 4.834137 6.626634 26 C 4.019991 4.286126 4.427758 11.329726 4.613254 27 C 4.367019 4.326164 5.198887 11.512989 4.689636 28 C 5.435550 4.868405 6.550209 12.830321 5.513387 29 C 6.128736 5.347001 7.216626 13.909447 6.198956 30 C 5.887522 5.310725 6.686551 13.767500 6.141126 31 C 4.901377 4.801055 5.354367 12.542151 5.398230 32 H 2.098380 2.150386 6.350644 9.574940 1.080538 33 H 3.232472 2.146911 6.115775 12.202563 3.146016 34 H 3.212690 4.941519 1.960321 8.143948 4.318838 35 H 5.104883 6.114204 3.317386 10.935156 6.144785 36 H 6.909313 8.944549 3.347109 7.715676 8.217129 37 H 6.837972 9.056360 4.064136 5.635135 8.050058 38 H 8.006935 10.247171 5.828356 3.487906 9.050552 39 H 6.605250 8.632730 4.888544 3.493117 7.450577 40 H 5.141947 7.194499 2.523604 5.648756 6.215536 41 H 4.151372 4.379194 4.951087 10.715835 4.478940 42 H 7.066462 6.056139 8.291724 14.913518 7.010031 43 H 6.685096 5.998961 7.442743 14.673228 6.918044 44 H 3.256696 3.977612 4.043233 10.887880 4.123898 45 H 2.505029 4.191719 2.731835 9.124679 3.742356 46 H 5.631667 6.881639 3.003859 9.653077 6.620016 47 H 6.647509 7.870057 3.484815 10.568187 7.721707 48 H 6.080323 6.861164 4.186377 11.334237 6.941861 11 12 13 14 15 11 C 0.000000 12 C 2.525059 0.000000 13 C 3.336661 1.553674 0.000000 14 C 4.762029 2.550968 1.564251 0.000000 15 C 5.833524 3.921582 2.559080 1.535410 0.000000 16 C 5.437253 2.966191 2.521807 1.506228 2.487772 17 C 7.212011 4.770231 4.811722 3.916942 4.686621 18 C 6.651872 4.352393 4.260638 3.669835 4.361331 19 C 10.305278 8.899098 8.902498 8.914171 9.277653 20 C 7.349595 5.317541 5.267865 4.932942 5.495892 21 C 8.317283 6.335295 6.496825 6.138667 6.788391 22 C 9.186084 7.409383 7.560872 7.335616 7.902889 23 C 9.189514 7.607955 7.598941 7.531719 7.942860 24 C 8.321178 6.784860 6.581389 6.591860 6.877777 25 C 7.358474 5.597820 5.332376 5.232009 5.567054 26 C 3.216634 2.511581 1.526219 2.538023 3.006089 27 C 3.580969 3.564137 2.532099 3.629929 3.685456 28 C 4.220031 4.699064 3.806060 4.780686 4.691483 29 C 4.542543 5.060202 4.349720 5.134367 5.134175 30 C 4.255265 4.381192 3.848755 4.428268 4.667693 31 C 3.599548 3.107421 2.563110 3.124968 3.631320 32 H 3.129116 4.455200 5.201341 6.626749 7.606011 33 H 1.080603 2.859980 3.521877 4.816898 5.830579 34 H 4.312363 2.637329 1.925017 2.510566 3.102148 35 H 4.890763 2.755426 2.167086 1.092521 2.155603 36 H 8.137408 5.728432 5.870723 4.953818 5.686783 37 H 8.555447 6.479586 6.782025 6.302940 7.068903 38 H 10.014132 8.261134 8.516960 8.265713 8.884584 39 H 8.574067 7.250896 6.928419 7.068242 7.214812 40 H 6.824482 5.132108 4.629099 4.609150 4.786319 41 H 3.866318 3.800698 2.722450 3.871708 3.835250 42 H 5.366195 6.104460 5.432524 6.186613 6.103267 43 H 4.921657 5.064286 4.697786 5.102229 5.381275 44 H 2.748700 1.090826 2.189083 2.815681 4.233294 45 H 3.312148 1.090553 2.180852 2.756657 4.192780 46 H 5.999157 4.214100 2.776099 2.167623 1.091817 47 H 6.795994 4.718355 3.511369 2.173255 1.092585 48 H 5.799664 4.243664 2.823010 2.173453 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432095 0.000000 18 C 2.226410 1.365929 0.000000 19 C 7.736595 6.614966 5.704197 0.000000 20 C 3.596193 2.537579 1.474792 4.229505 0.000000 21 C 4.717056 3.035905 2.503721 3.720477 1.399705 22 C 5.972924 4.412317 3.775671 2.453979 2.420682 23 C 6.317340 5.203716 4.268161 1.436049 2.793458 24 C 5.537444 4.938068 3.764293 2.455222 2.420251 25 C 4.154595 3.755584 2.486380 3.722109 1.399247 26 C 3.866637 6.242938 5.753668 10.278334 6.758721 27 C 4.884775 7.246029 6.565709 10.526824 7.380018 28 C 6.140773 8.539143 7.919667 11.864934 8.761925 29 C 6.585650 8.989622 8.556577 12.904573 9.549824 30 C 5.872374 8.207776 7.956108 12.711692 9.085137 31 C 4.525028 6.841391 6.597631 11.465438 7.750628 32 H 6.780124 7.967100 7.062739 8.829240 7.133024 33 H 5.700997 7.616106 7.188906 11.217175 8.037793 34 H 2.481452 4.224660 3.204907 7.087583 3.796188 35 H 2.119681 4.264073 4.328114 9.794126 5.699112 36 H 3.490833 1.079674 2.207516 6.609690 2.938113 37 H 4.822444 2.754796 2.728500 4.585928 2.160054 38 H 6.860761 5.079423 4.649806 2.673086 3.404081 39 H 6.179339 5.874734 4.633352 2.675284 3.403530 40 H 3.775070 4.020405 2.684447 4.596274 2.149507 41 H 4.907935 7.152590 6.297642 9.772762 6.925272 42 H 7.651337 10.057703 9.634823 13.924506 10.622252 43 H 6.514117 8.762536 8.651977 13.599471 9.855875 44 H 3.363558 5.099433 4.955954 9.799459 6.064701 45 H 2.570093 3.919358 3.501446 8.039230 4.420384 46 H 2.772262 4.812563 4.207047 8.592424 5.106240 47 H 2.698718 4.503849 4.416075 9.461409 5.608342 48 H 3.440170 5.718017 5.414223 10.252420 6.540156 21 22 23 24 25 21 C 0.000000 22 C 1.385575 0.000000 23 C 2.407961 1.399221 0.000000 24 C 2.787040 2.424273 1.398646 0.000000 25 C 2.412897 2.787969 2.408519 1.386192 0.000000 26 C 8.012359 9.052178 9.014316 7.922899 6.718086 27 C 8.692153 9.598386 9.362258 8.158943 7.080186 28 C 10.075382 10.982271 10.724362 9.501427 8.446344 29 C 10.825173 11.831717 11.701216 10.534136 9.397744 30 C 10.295053 11.401579 11.433202 10.360083 9.134907 31 C 8.937220 10.067667 10.158362 9.135121 7.878146 32 H 7.880576 8.312280 8.045194 7.305358 6.819436 33 H 9.037284 9.992067 10.050121 9.160602 8.115538 34 H 5.110751 5.994704 5.835173 4.726535 3.549327 35 H 6.792864 8.061744 8.388441 7.536647 6.163738 36 H 2.942313 4.260793 5.270703 5.277404 4.277904 37 H 1.084641 2.134101 3.386308 3.871410 3.400327 38 H 2.147905 1.083962 2.155577 3.405551 3.871895 39 H 3.871038 3.405684 2.155059 1.084010 2.148113 40 H 3.393804 3.871539 3.392015 2.143658 1.083586 41 H 8.256288 9.047644 8.679472 7.423575 6.446514 42 H 11.903525 12.899117 12.741037 11.554549 10.439768 43 H 11.018248 12.176929 12.292370 11.265999 10.008197 44 H 7.000167 8.154213 8.478682 7.726688 6.501366 45 H 5.336943 6.428526 6.730347 6.030445 4.854673 46 H 6.465657 7.451482 7.321084 6.159201 4.928389 47 H 6.815410 7.970560 8.111175 7.135724 5.820656 48 H 7.845790 8.947544 8.940242 7.825738 6.543672 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.406044 1.385568 0.000000 29 C 2.823985 2.428308 1.385237 0.000000 30 C 2.442490 2.786106 2.381923 1.390372 0.000000 31 C 1.394708 2.379146 2.721590 2.393542 1.384109 32 H 5.588900 5.528813 6.322221 7.096049 7.143982 33 H 3.023877 3.480762 3.855822 3.864104 3.446765 34 H 3.197695 3.607123 4.991956 5.875985 5.636100 35 H 2.754833 4.036864 4.995688 5.051067 4.095108 36 H 7.296104 8.320867 9.608730 10.028329 9.201698 37 H 8.305381 9.125448 10.493599 11.128442 10.474126 38 H 10.022545 10.613297 11.997782 12.816831 12.341015 39 H 8.154187 8.206657 9.497137 10.623079 10.590127 40 H 5.914845 6.162683 7.507518 8.508225 8.336383 41 H 2.145051 1.081632 2.146791 3.402990 3.867631 42 H 3.906943 3.403544 2.146331 1.083172 2.163019 43 H 3.409386 3.869067 3.378800 2.163070 1.083478 44 H 2.742165 3.978675 4.912164 4.969562 4.043644 45 H 3.460854 4.470108 5.690265 6.118078 5.425922 46 H 3.332918 3.680853 4.777319 5.484246 5.256194 47 H 4.013229 4.746108 5.673318 5.998689 5.435527 48 H 2.670704 3.206785 3.962168 4.280318 3.887580 31 32 33 34 35 31 C 0.000000 32 H 6.439264 0.000000 33 H 2.994019 4.160176 0.000000 34 H 4.436755 4.953863 4.880611 0.000000 35 H 2.819313 7.125990 4.743022 3.509938 0.000000 36 H 7.838027 8.775994 8.548812 5.263578 5.209420 37 H 9.094944 8.333183 9.212208 5.639331 6.803603 38 H 10.992910 9.053825 10.826144 7.014394 8.929218 39 H 9.440625 7.361084 9.436552 5.011143 8.075671 40 H 7.136983 6.476354 7.538069 2.776132 5.624040 41 H 3.366586 5.174791 4.046878 3.163893 4.519906 42 H 3.386849 7.860135 4.626263 6.928837 6.059062 43 H 2.134954 7.939399 3.984715 6.557966 4.567239 44 H 2.809917 5.157851 2.720557 3.624583 2.574997 45 H 4.109282 4.588652 3.807003 2.528528 3.066349 46 H 4.263210 7.366542 6.151146 2.671134 3.060895 47 H 4.439916 8.572624 6.761859 3.919037 2.516879 48 H 3.085678 7.837829 5.633265 3.762681 2.474316 36 37 38 39 40 36 H 0.000000 37 H 2.338216 0.000000 38 H 4.727907 2.459886 0.000000 39 H 6.287922 4.955361 4.299526 0.000000 40 H 4.743014 4.295678 4.955472 2.474562 0.000000 41 H 8.228300 8.801335 10.084829 7.368747 5.484505 42 H 11.092431 12.211582 13.888575 11.603160 9.530699 43 H 9.706899 11.113154 13.084323 11.548817 9.251592 44 H 5.989965 6.999033 8.950103 8.253290 6.082839 45 H 4.825450 5.436307 7.240062 6.608257 4.563818 46 H 5.823932 6.904186 8.479733 6.379608 4.038329 47 H 5.396303 7.008733 8.906537 7.545490 5.146927 48 H 6.716039 8.127218 9.939018 8.087376 5.699903 41 42 43 44 45 41 H 0.000000 42 H 4.287203 0.000000 43 H 4.950662 2.521030 0.000000 44 H 4.460352 5.966023 4.524089 0.000000 45 H 4.538904 7.172951 6.080366 1.773383 0.000000 46 H 3.519473 6.445554 6.091266 4.761673 4.401866 47 H 4.914008 6.919806 6.017081 4.919035 4.847840 48 H 3.562794 5.182899 4.587354 4.429187 4.751787 46 47 48 46 H 0.000000 47 H 1.776677 0.000000 48 H 1.773574 1.771994 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327619 0.0729495 0.0654666 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5784585603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5360076956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000061 -0.000017 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 9.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1368 733. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3668 3571. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000004400 -0.000000508 -0.000000076 2 9 -0.000003024 0.000001519 0.000002301 3 9 -0.000000794 0.000001659 0.000000403 4 8 -0.000005378 0.000001469 0.000003933 5 7 0.000003719 -0.000002279 0.000002190 6 7 -0.000000697 0.000000371 0.000001779 7 7 -0.000001956 0.000002867 -0.000000014 8 7 0.000002249 0.000001551 -0.000002204 9 7 0.000001456 -0.000003514 0.000000999 10 6 0.000001362 -0.000004514 0.000001247 11 6 -0.000002094 0.000002247 -0.000003601 12 6 0.000000010 0.000000243 0.000001246 13 6 0.000003113 0.000000029 -0.000000441 14 6 0.000002134 0.000001933 0.000001494 15 6 0.000000320 -0.000000562 -0.000000543 16 6 -0.000004574 0.000000207 -0.000002752 17 6 -0.000000250 -0.000000562 0.000002045 18 6 -0.000001258 -0.000002181 0.000002824 19 6 -0.000002680 0.000000672 -0.000003758 20 6 0.000001906 -0.000000707 -0.000001495 21 6 0.000000985 -0.000002529 -0.000000259 22 6 -0.000002350 0.000001006 -0.000000475 23 6 0.000002723 -0.000003076 0.000000899 24 6 -0.000002110 -0.000001153 -0.000003215 25 6 -0.000002587 0.000000320 0.000000678 26 6 0.000003203 0.000001295 0.000002289 27 6 -0.000002275 0.000001431 0.000001571 28 6 -0.000000662 -0.000000439 -0.000003075 29 6 0.000001011 0.000001604 0.000001017 30 6 -0.000001032 0.000002235 -0.000001815 31 6 0.000004449 -0.000002368 0.000001508 32 1 0.000001433 -0.000001376 0.000001249 33 1 0.000001153 -0.000000632 0.000000789 34 1 0.000001120 0.000000564 -0.000004118 35 1 -0.000000172 0.000000137 -0.000000303 36 1 -0.000000323 -0.000000251 -0.000000230 37 1 0.000000250 -0.000000430 -0.000000567 38 1 -0.000000020 -0.000001897 -0.000000958 39 1 0.000000042 -0.000001296 -0.000001181 40 1 -0.000000542 -0.000000300 -0.000000721 41 1 -0.000000192 0.000000526 -0.000000754 42 1 0.000000046 0.000001413 0.000000836 43 1 -0.000000112 0.000001989 0.000000224 44 1 0.000002106 -0.000000667 0.000000825 45 1 -0.000000804 0.000000401 -0.000000751 46 1 -0.000001982 0.000001683 0.000000147 47 1 -0.000000772 0.000000640 0.000000345 48 1 -0.000000553 0.000001228 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005378 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 0.000004629 RMS 0.000001059 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 DE= 7.08D-10 DEPred=-2.66D-11 R=-2.66D+01 Trust test=-2.66D+01 RLast= 3.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00016 0.00185 0.00294 0.00417 Eigenvalues --- 0.00631 0.00642 0.00706 0.01041 0.01283 Eigenvalues --- 0.01420 0.01565 0.01676 0.01698 0.01839 Eigenvalues --- 0.01917 0.01939 0.02048 0.02051 0.02124 Eigenvalues --- 0.02130 0.02174 0.02196 0.02240 0.02243 Eigenvalues --- 0.02300 0.02373 0.02431 0.02473 0.02611 Eigenvalues --- 0.02702 0.03020 0.03135 0.03771 0.03900 Eigenvalues --- 0.04095 0.04637 0.04723 0.05056 0.05122 Eigenvalues --- 0.05223 0.05435 0.06040 0.06350 0.06492 Eigenvalues --- 0.06749 0.07486 0.08194 0.08335 0.10380 Eigenvalues --- 0.11702 0.12515 0.12730 0.13045 0.13466 Eigenvalues --- 0.14232 0.14815 0.14992 0.15275 0.15349 Eigenvalues --- 0.15576 0.15648 0.16005 0.16069 0.16231 Eigenvalues --- 0.16500 0.17340 0.17869 0.18621 0.19118 Eigenvalues --- 0.19912 0.20477 0.20868 0.21155 0.21794 Eigenvalues --- 0.21957 0.22184 0.22610 0.22887 0.23433 Eigenvalues --- 0.24100 0.24609 0.25080 0.25562 0.26274 Eigenvalues --- 0.26763 0.27516 0.28787 0.29205 0.31114 Eigenvalues --- 0.31699 0.32214 0.32536 0.32830 0.33517 Eigenvalues --- 0.34083 0.34298 0.34334 0.34715 0.35020 Eigenvalues --- 0.35299 0.35493 0.35554 0.35583 0.35722 Eigenvalues --- 0.35879 0.36253 0.36348 0.36475 0.36737 Eigenvalues --- 0.37026 0.37476 0.37616 0.38630 0.39543 Eigenvalues --- 0.40635 0.42549 0.42826 0.44263 0.44694 Eigenvalues --- 0.45024 0.46053 0.46668 0.46857 0.47595 Eigenvalues --- 0.47933 0.48907 0.49431 0.49854 0.50817 Eigenvalues --- 0.51746 0.52477 0.52991 0.54882 0.57557 Eigenvalues --- 0.60799 0.64975 1.26028 Eigenvalue 1 is 3.80D-10 Eigenvector: D75 D73 D76 D74 D63 1 0.29412 0.28908 0.25735 0.25232 -0.23179 D31 D37 D65 D67 D34 1 -0.20139 -0.19755 -0.19262 -0.18361 -0.17581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 162 161 160 159 158 RFO step: Lambda=-5.32768867D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02353 0.39213 0.36570 -0.03221 0.25086 Iteration 1 RMS(Cart)= 0.00007850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27891 0.00000 -0.00001 0.00000 -0.00001 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56251 0.00000 0.00001 0.00000 0.00001 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64964 0.00000 -0.00001 0.00000 -0.00002 2.64963 R6 1.83773 0.00000 -0.00001 0.00000 -0.00001 1.83772 R7 2.55477 0.00000 -0.00001 0.00000 0.00000 2.55477 R8 2.54330 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56899 0.00000 0.00001 0.00000 0.00001 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46041 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60679 0.00000 0.00001 0.00000 0.00001 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 -0.00001 2.93601 R19 2.06136 0.00000 -0.00001 0.00000 -0.00001 2.06135 R20 2.06085 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 -0.00001 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 -0.00001 0.00000 -0.00001 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 -0.00001 0.00000 -0.00001 2.64418 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64414 0.00000 0.00001 0.00000 0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 -0.00001 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61834 0.00000 0.00000 0.00000 0.00001 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00001 0.00000 0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00001 0.00000 0.00001 1.56240 A2 1.86623 0.00000 0.00001 0.00000 0.00001 1.86624 A3 1.91281 0.00000 0.00001 0.00000 0.00001 1.91282 A4 2.10772 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26042 0.00000 -0.00001 0.00000 -0.00001 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00001 0.00000 0.00001 2.15018 A12 1.92921 0.00000 -0.00001 0.00000 -0.00001 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00001 0.00000 0.00001 2.20988 A15 1.95483 0.00000 -0.00001 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85635 0.00000 0.00001 0.00000 0.00001 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91794 0.00000 0.00001 0.00000 0.00001 1.91796 A20 1.89845 0.00000 -0.00001 0.00000 -0.00001 1.89844 A21 1.91615 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13877 D87 -3.11428 0.00000 0.00001 -0.00001 0.00000 -3.11428 D88 0.01720 0.00000 0.00002 0.00000 0.00002 0.01722 D89 3.13984 0.00000 0.00000 0.00001 0.00001 3.13985 D90 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00831 0.00000 -0.00001 0.00000 -0.00001 0.00831 D92 -3.12973 0.00000 -0.00001 0.00000 -0.00001 -3.12974 D93 3.13978 0.00000 0.00001 0.00000 0.00001 3.13979 D94 0.00055 0.00000 0.00000 -0.00001 -0.00001 0.00054 D95 -0.00537 0.00000 0.00001 0.00000 0.00001 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00013 D98 -3.13636 0.00000 -0.00001 0.00000 -0.00001 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00287 D101 -3.10715 0.00000 -0.00001 -0.00001 -0.00002 -3.10716 D102 0.02517 0.00000 -0.00001 -0.00001 -0.00002 0.02515 D103 0.00084 0.00000 0.00001 0.00000 0.00001 0.00085 D104 3.13315 0.00000 0.00001 0.00000 0.00001 3.13317 D105 -0.02554 0.00000 0.00000 -0.00001 0.00000 -0.02555 D106 3.10528 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13265 0.00000 -0.00002 -0.00002 -0.00004 -3.13269 D108 -0.00183 0.00000 -0.00002 -0.00001 -0.00003 -0.00185 D109 3.14049 0.00000 -0.00001 0.00001 0.00000 3.14049 D110 0.00072 0.00000 0.00001 0.00001 0.00002 0.00074 D111 0.00826 0.00000 -0.00001 0.00001 -0.00001 0.00825 D112 -3.13152 0.00000 0.00001 0.00000 0.00002 -3.13150 D113 -3.14110 0.00000 0.00000 -0.00001 -0.00001 -3.14112 D114 -0.00088 0.00000 0.00001 -0.00001 -0.00001 -0.00088 D115 -0.00134 0.00000 -0.00003 -0.00001 -0.00003 -0.00137 D116 3.13889 0.00000 -0.00002 -0.00001 -0.00003 3.13886 D117 0.00037 0.00000 0.00001 0.00000 0.00002 0.00039 D118 3.14129 0.00000 0.00001 0.00001 0.00002 3.14131 D119 -3.13984 0.00000 0.00001 0.00000 0.00001 -3.13983 D120 0.00108 0.00000 0.00000 0.00001 0.00001 0.00109 D121 3.13225 0.00000 0.00001 0.00001 0.00002 3.13227 D122 0.00123 0.00000 0.00001 0.00000 0.00001 0.00124 D123 -0.00869 0.00000 0.00001 0.00001 0.00002 -0.00866 D124 -3.13971 0.00000 0.00001 0.00000 0.00002 -3.13969 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-8.062744D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989280 7.925953 6.668453 2 9 0 -2.028029 10.802647 2.837301 3 9 0 2.390993 9.503327 -0.018482 4 8 0 1.075313 8.397768 4.446895 5 7 0 1.120168 11.156018 5.091844 6 7 0 2.129809 10.893202 5.951645 7 7 0 2.734154 12.507232 4.485936 8 7 0 -0.506317 7.357923 6.483809 9 7 0 3.780770 4.283928 11.991874 10 6 0 3.069078 11.727999 5.548361 11 6 0 1.502067 12.113196 4.226222 12 6 0 -0.106700 10.393158 5.136844 13 6 0 -0.065829 9.168205 4.182007 14 6 0 -1.361365 8.310748 4.364315 15 6 0 -1.360459 7.093204 3.428863 16 6 0 -1.492528 7.854223 5.793685 17 6 0 -2.206024 7.240235 8.036240 18 6 0 -0.887204 7.011809 7.763668 19 6 0 2.993722 4.748847 11.278670 20 6 0 0.112496 6.436685 8.682815 21 6 0 -0.104943 6.412576 10.065318 22 6 0 0.834142 5.857612 10.919687 23 6 0 2.016734 5.323079 10.396636 24 6 0 2.249661 5.351372 9.017810 25 6 0 1.301617 5.905150 8.171601 26 6 0 0.050726 9.656779 2.740808 27 6 0 1.176446 9.341406 1.982386 28 6 0 1.295276 9.822011 0.688283 29 6 0 0.327032 10.619318 0.100333 30 6 0 -0.801621 10.940814 0.845932 31 6 0 -0.918354 10.458492 2.138026 32 1 0 4.028794 11.781397 6.041979 33 1 0 0.858181 12.485160 3.442160 34 1 0 0.938896 7.978410 5.313641 35 1 0 -2.220426 8.942541 4.126720 36 1 0 -2.753933 7.027450 8.941897 37 1 0 -1.006106 6.846829 10.484575 38 1 0 0.661333 5.844191 11.989701 39 1 0 3.168050 4.938990 8.615840 40 1 0 1.476391 5.924474 7.102378 41 1 0 1.956636 8.728607 2.413325 42 1 0 0.456200 10.978473 -0.913365 43 1 0 -1.590912 11.560832 0.437857 44 1 0 -0.943673 11.046054 4.885657 45 1 0 -0.221403 10.056373 6.167727 46 1 0 -0.473951 6.482362 3.610612 47 1 0 -2.250572 6.482278 3.596827 48 1 0 -1.354421 7.413673 2.384642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886420 0.000000 3 F 8.726428 5.419547 0.000000 4 O 4.656055 4.243226 4.784649 0.000000 5 N 5.459541 3.888314 5.519222 2.833004 0.000000 6 N 5.960155 5.195666 6.135338 3.098939 1.351925 7 N 7.649131 5.319962 5.425033 4.431814 2.190401 8 N 2.553792 5.242018 7.434847 2.780620 4.359879 9 N 9.350761 12.650773 13.168988 9.009433 10.095288 10 C 7.239742 5.846933 6.033134 4.034695 2.081783 11 C 6.608305 4.013504 5.061532 3.746361 1.345860 12 C 4.091723 3.024415 5.797210 2.419662 1.445402 13 C 4.033878 2.886151 4.877744 1.402121 2.487126 14 C 2.847320 2.997628 5.891633 2.439629 3.844850 15 C 3.720413 3.815176 5.636157 2.944701 5.042368 16 C 1.735117 4.209534 7.182100 2.950100 4.268560 17 C 1.718877 6.304873 9.546344 4.999045 5.921687 18 C 2.540449 6.319891 8.804322 4.095526 5.323781 19 C 8.194169 11.537902 12.271675 7.979227 9.101585 20 C 3.987053 7.603520 9.503074 4.766118 6.015196 21 C 4.706209 8.672670 10.838148 6.074591 6.981159 22 C 6.080261 9.897998 11.634370 6.957556 7.881540 23 C 6.762727 10.174937 11.228946 6.763091 7.935227 24 C 6.292411 9.285135 9.945515 5.617195 7.098089 25 C 4.975429 7.970369 9.011719 4.487515 6.090110 26 C 5.259638 2.375616 3.621336 2.354914 2.986435 27 C 6.427753 3.624192 2.346234 2.640925 3.600654 28 C 7.597032 4.077289 1.342263 4.025422 4.604519 29 C 7.835327 3.615372 2.349359 4.938402 5.082548 30 C 6.912090 2.342801 3.606434 4.791336 4.665550 31 C 5.588136 1.356026 4.063821 3.681328 3.656113 32 H 8.031829 6.921923 6.678411 4.766161 3.123133 33 H 6.782204 3.395131 4.818390 4.214666 2.134646 34 H 4.155579 4.786567 5.732843 0.972481 3.190493 35 H 2.843413 2.271478 6.225942 3.355769 4.121955 36 H 2.455859 7.214232 10.624906 6.061843 6.846652 37 H 4.433991 8.670272 11.353918 6.572008 7.222998 38 H 6.780589 10.751064 12.671915 7.974086 8.718168 39 H 7.115264 9.735155 9.797373 5.807133 7.433963 40 H 4.912883 7.366710 8.021928 3.650977 5.615887 41 H 6.573619 4.512090 2.588926 2.240892 3.710319 42 H 8.869790 4.502200 2.592353 5.981282 6.044411 43 H 7.347660 2.554065 4.505234 5.760739 5.401243 44 H 4.134961 2.330416 6.127852 3.358903 2.077028 45 H 3.528535 3.861678 6.737926 2.719137 2.041215 46 H 4.214407 4.655968 5.523084 2.601609 5.155417 47 H 3.473439 4.392266 6.613722 3.931059 5.953218 48 H 4.613701 3.484795 4.916277 3.335406 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441909 6.403713 0.000000 9 N 9.104534 11.182900 7.626752 0.000000 10 C 1.319755 1.359458 5.723293 9.871148 0.000000 11 C 2.204434 1.319377 5.634086 11.260341 2.086134 12 C 2.432265 3.600478 3.344646 9.971287 3.469397 13 C 3.305761 4.368224 2.961325 9.982310 4.271664 14 C 4.623525 5.865028 2.476134 10.041738 5.719126 15 C 5.743377 6.869859 3.183132 10.375425 6.752363 16 C 4.730926 6.420712 1.301997 8.886632 5.989539 17 C 6.040624 8.046818 2.304972 7.760702 7.359094 18 C 5.239370 7.352376 1.379459 6.863603 6.542339 19 C 8.177814 10.315094 6.484462 1.159420 9.030542 20 C 5.602623 7.831886 2.463177 5.388921 6.823796 21 C 6.480156 8.736980 3.725854 4.831307 7.663617 22 C 7.191479 9.445669 4.870809 3.508373 8.264837 23 C 7.127202 9.330763 5.081004 2.595465 8.101618 24 C 6.334636 8.484041 4.247685 3.511238 7.305470 25 C 5.522207 7.695699 2.868418 4.834154 6.626529 26 C 4.020049 4.286180 4.427764 11.329739 4.613324 27 C 4.367148 4.326277 5.198914 11.513055 4.689782 28 C 5.435704 4.868568 6.550236 12.830402 5.513577 29 C 6.128855 5.347145 7.216642 13.909501 6.199112 30 C 5.887601 5.310838 6.686551 13.767515 6.141239 31 C 4.901424 4.801129 5.354357 12.542143 5.398301 32 H 2.098380 2.150395 6.350557 9.574696 1.080539 33 H 3.232473 2.146912 6.115721 12.202432 3.146020 34 H 3.212683 4.941486 1.960342 8.143969 4.318818 35 H 5.104896 6.114239 3.317386 10.935158 6.144810 36 H 6.909167 8.944424 3.347116 7.715674 8.216977 37 H 6.837730 9.056124 4.064128 5.635121 8.049792 38 H 8.006687 10.246911 5.828348 3.487881 9.050264 39 H 6.605189 8.632652 4.888535 3.493156 7.450495 40 H 5.141925 7.194473 2.523596 5.648781 6.215507 41 H 4.151526 4.379300 4.951137 10.715934 4.479100 42 H 7.066583 6.056288 8.291743 14.913581 7.010194 43 H 6.685158 5.999067 7.442736 14.673228 6.918143 44 H 3.256682 3.977591 4.043226 10.887839 4.123881 45 H 2.505029 4.191713 2.731796 9.124648 3.742355 46 H 5.631652 6.881657 3.003817 9.653047 6.620018 47 H 6.647492 7.870075 3.484802 10.568190 7.721707 48 H 6.080336 6.861212 4.186354 11.334214 6.941892 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336649 1.553671 0.000000 14 C 4.762029 2.550964 1.564252 0.000000 15 C 5.833537 3.921582 2.559086 1.535410 0.000000 16 C 5.437222 2.966167 2.521810 1.506227 2.487766 17 C 7.211929 4.770176 4.811716 3.916948 4.686632 18 C 6.651788 4.352345 4.260633 3.669833 4.361322 19 C 10.305129 8.899039 8.902483 8.914159 9.277628 20 C 7.349484 5.317484 5.267854 4.932933 5.495874 21 C 8.317126 6.335210 6.496797 6.138655 6.788381 22 C 9.185909 7.409294 7.560841 7.335600 7.902874 23 C 9.189374 7.607897 7.598927 7.531708 7.942837 24 C 8.321086 6.784831 6.581390 6.591846 6.877738 25 C 7.358399 5.597796 5.332382 5.231998 5.567018 26 C 3.216648 2.511578 1.526219 2.538026 3.006124 27 C 3.581011 3.564161 2.532109 3.629921 3.685457 28 C 4.220107 4.699089 3.806071 4.780677 4.691492 29 C 4.542613 5.060208 4.349727 5.134366 5.134220 30 C 4.255328 4.381183 3.848756 4.428270 4.667755 31 C 3.599590 3.107404 2.563103 3.124968 3.631374 32 H 3.129124 4.455198 5.201366 6.626747 7.606023 33 H 1.080601 2.859969 3.521840 4.816894 5.830586 34 H 4.312319 2.637335 1.925015 2.510552 3.102099 35 H 4.890797 2.755445 2.167087 1.092520 2.155596 36 H 8.137318 5.728374 5.870715 4.953823 5.686795 37 H 8.555263 6.479476 6.781981 6.302924 7.068900 38 H 10.013933 8.261030 8.516919 8.265695 8.884572 39 H 8.574001 7.250887 6.928428 7.068227 7.214761 40 H 6.824457 5.132118 4.629125 4.609138 4.786268 41 H 3.866351 3.800742 2.722471 3.871705 3.835229 42 H 5.366263 6.104463 5.432531 6.186615 6.103319 43 H 4.921720 5.064269 4.697786 5.102236 5.381349 44 H 2.748688 1.090821 2.189075 2.815699 4.233318 45 H 3.312146 1.090551 2.180856 2.756631 4.192755 46 H 5.999159 4.214093 2.776114 2.167618 1.091814 47 H 6.796004 4.718349 3.511373 2.173253 1.092585 48 H 5.799694 4.243672 2.823007 2.173452 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226412 1.365929 0.000000 19 C 7.736592 6.614962 5.704193 0.000000 20 C 3.596191 2.537575 1.474788 4.229506 0.000000 21 C 4.717052 3.035905 2.503718 3.720476 1.399705 22 C 5.972917 4.412315 3.775667 2.453979 2.420680 23 C 6.317339 5.203715 4.268160 1.436047 2.793461 24 C 5.537438 4.938057 3.764285 2.455229 2.420247 25 C 4.154590 3.755572 2.486371 3.722114 1.399241 26 C 3.866639 6.242932 5.753668 10.278332 6.758718 27 C 4.884786 7.246045 6.565736 10.526870 7.380051 28 C 6.140780 8.539153 7.919692 11.864991 8.761961 29 C 6.585651 8.989616 8.556587 12.904607 9.549840 30 C 5.872364 8.207750 7.956096 12.711692 9.085127 31 C 4.525013 6.841360 6.597609 11.465416 7.750604 32 H 6.780069 7.966943 7.062592 8.828990 7.132836 33 H 5.700971 7.616046 7.188836 11.217039 8.037696 34 H 2.481469 4.224686 3.204932 7.087591 3.796207 35 H 2.119680 4.264083 4.328117 9.794121 5.699109 36 H 3.490836 1.079675 2.207521 6.609696 2.938119 37 H 4.822437 2.754799 2.728496 4.585928 2.160052 38 H 6.860755 5.079422 4.649801 2.673084 3.404080 39 H 6.179331 5.874720 4.633342 2.675296 3.403526 40 H 3.775061 4.020386 2.684433 4.596282 2.149500 41 H 4.907965 7.152633 6.297697 9.772839 6.925336 42 H 7.651339 10.057698 9.634835 13.924545 10.622271 43 H 6.514102 8.762496 8.651954 13.599457 9.855852 44 H 3.363560 5.099408 4.955932 9.799413 6.064667 45 H 2.570044 3.919271 3.501383 8.039191 4.420328 46 H 2.772240 4.812549 4.207014 8.592377 5.106198 47 H 2.698713 4.503873 4.416077 9.461401 5.608337 48 H 3.440165 5.718030 5.414213 10.252384 6.540133 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407963 1.399225 0.000000 24 C 2.787038 2.424274 1.398648 0.000000 25 C 2.412893 2.787968 2.408523 1.386191 0.000000 26 C 8.012336 9.052153 9.014314 7.922916 6.718107 27 C 8.692168 9.598403 9.362299 8.159004 7.080248 28 C 10.075398 10.982292 10.724413 9.501499 8.446413 29 C 10.825165 11.831712 11.701244 10.534189 9.397796 30 C 10.295017 11.401544 11.433199 10.360105 9.134930 31 C 8.937172 10.067617 10.158340 9.135121 7.878149 32 H 7.880309 8.311983 8.044955 7.305211 6.819316 33 H 9.037151 9.991916 10.049995 9.160514 8.115465 34 H 5.110760 5.994707 5.835183 4.726552 3.549353 35 H 6.792859 8.061735 8.388438 7.536639 6.163732 36 H 2.942328 4.260805 5.270713 5.277400 4.277897 37 H 1.084642 2.134100 3.386312 3.871408 3.400322 38 H 2.147904 1.083961 2.155580 3.405552 3.871894 39 H 3.871036 3.405687 2.155061 1.084011 2.148113 40 H 3.393798 3.871537 3.392018 2.143659 1.083585 41 H 8.256337 9.047696 8.679545 7.423665 6.446604 42 H 11.903519 12.899115 12.741071 11.554610 10.439825 43 H 11.018196 12.176878 12.292354 11.266010 10.008210 44 H 7.000105 8.154145 8.478641 7.726672 6.501357 45 H 5.336856 6.428444 6.730305 6.030436 4.854663 46 H 6.465622 7.451443 7.321037 6.159139 4.928330 47 H 6.815420 7.970567 8.111168 7.135692 5.820625 48 H 7.845774 8.947521 8.940208 7.825689 6.543628 26 27 28 29 30 26 C 0.000000 27 C 1.393523 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823992 2.428309 1.385236 0.000000 30 C 2.442498 2.786105 2.381922 1.390373 0.000000 31 C 1.394707 2.379137 2.721584 2.393542 1.384112 32 H 5.588985 5.528991 6.322451 7.096240 7.144116 33 H 3.023841 3.480721 3.855808 3.864103 3.446788 34 H 3.197693 3.607139 4.991975 5.875998 5.636104 35 H 2.754817 4.036830 4.995646 5.051031 4.095078 36 H 7.296095 8.320881 9.608737 10.028316 9.201662 37 H 8.305338 9.125440 10.493589 11.128405 10.474061 38 H 10.022509 10.613303 11.997791 12.816811 12.340963 39 H 8.154217 8.206733 9.497229 10.623153 10.590168 40 H 5.914889 6.162768 7.507611 8.508303 8.336433 41 H 2.145050 1.081632 2.146788 3.402988 3.867631 42 H 3.906950 3.403544 2.146329 1.083171 2.163021 43 H 3.409395 3.869068 3.378800 2.163072 1.083479 44 H 2.742133 3.978656 4.912140 4.969519 4.043591 45 H 3.460853 4.470150 5.690303 6.118084 5.425900 46 H 3.332982 3.680905 4.777387 5.484345 5.256293 47 H 4.013253 4.746102 5.673313 5.998717 5.435570 48 H 2.670733 3.206751 3.962148 4.280363 3.887665 31 32 33 34 35 31 C 0.000000 32 H 6.439348 0.000000 33 H 2.994032 4.160183 0.000000 34 H 4.436747 4.953852 4.880548 0.000000 35 H 2.819291 7.126013 4.743057 3.509936 0.000000 36 H 7.837989 8.775815 8.548747 5.263607 5.209428 37 H 9.094872 8.332877 9.212054 5.639332 6.803595 38 H 10.992847 9.053485 10.825972 7.014392 8.929209 39 H 9.440640 7.360990 9.436480 5.011160 8.075661 40 H 7.137010 6.476322 7.538035 2.776172 5.624031 41 H 3.366580 5.174988 4.046826 3.163926 4.519882 42 H 3.386851 7.860339 4.626261 6.928851 6.059026 43 H 2.134961 7.939517 3.984755 6.557968 4.567214 44 H 2.809866 5.157832 2.720549 3.624593 2.575043 45 H 4.109250 4.588649 3.806997 2.528574 3.066337 46 H 4.263287 7.366548 6.151141 2.671068 3.060886 47 H 4.439953 8.572623 6.761868 3.919001 2.516862 48 H 3.085757 7.837865 5.633287 3.762614 2.474316 36 37 38 39 40 36 H 0.000000 37 H 2.338243 0.000000 38 H 4.727923 2.459886 0.000000 39 H 6.287915 4.955361 4.299530 0.000000 40 H 4.742998 4.295670 4.955470 2.474562 0.000000 41 H 8.228345 8.801364 10.084872 7.368848 5.484616 42 H 11.092417 12.211546 13.888557 11.603243 9.530783 43 H 9.706847 11.113072 13.084253 11.548849 9.251633 44 H 5.989934 6.998948 8.950020 8.253288 6.082856 45 H 4.825360 5.436185 7.239963 6.608272 4.563843 46 H 5.823920 6.904157 8.479697 6.379536 4.038255 47 H 5.396328 7.008756 8.906552 7.545442 5.146872 48 H 6.716055 8.127210 9.938998 8.087313 5.699846 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950663 2.521033 0.000000 44 H 4.460357 5.965975 4.524029 0.000000 45 H 4.538982 7.172955 6.080326 1.773371 0.000000 46 H 3.519498 6.445662 6.091374 4.761687 4.401837 47 H 4.913987 6.919842 6.017138 4.919057 4.847804 48 H 3.562719 5.182952 4.587464 4.429219 4.751770 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729498 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5802054166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5377546800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000001 0.000007 -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 6.88D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3646 3435. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3675 3585. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 0.000000650 -0.000000540 2 9 0.000000678 0.000001015 0.000000928 3 9 -0.000000596 0.000001281 0.000000449 4 8 0.000000689 -0.000000695 -0.000000772 5 7 0.000000899 -0.000001186 0.000001414 6 7 0.000000763 0.000000578 0.000000041 7 7 0.000002869 -0.000000054 0.000000212 8 7 -0.000000124 0.000000708 -0.000000800 9 7 -0.000000521 -0.000002336 -0.000002232 10 6 -0.000001170 -0.000001072 0.000000918 11 6 -0.000000789 0.000000581 0.000001307 12 6 -0.000000085 0.000000489 0.000000599 13 6 0.000000305 0.000000280 0.000001521 14 6 -0.000000546 0.000001195 0.000000096 15 6 -0.000000356 0.000000580 0.000000097 16 6 0.000000202 -0.000000125 -0.000000938 17 6 0.000000140 -0.000000587 0.000000024 18 6 -0.000000724 -0.000000398 0.000000942 19 6 -0.000000449 -0.000000538 0.000000291 20 6 -0.000000229 -0.000001264 0.000000212 21 6 0.000000203 -0.000000035 -0.000000285 22 6 0.000000964 -0.000002169 -0.000000514 23 6 -0.000001326 -0.000001433 -0.000001911 24 6 0.000000265 -0.000000999 -0.000000875 25 6 0.000000100 -0.000001394 -0.000000377 26 6 -0.000001043 0.000000321 0.000001205 27 6 0.000001252 0.000000201 -0.000000234 28 6 0.000000509 0.000000559 0.000000194 29 6 -0.000000864 0.000001473 0.000000876 30 6 0.000000612 0.000001171 0.000000423 31 6 -0.000001314 0.000001169 -0.000000436 32 1 0.000000921 -0.000000904 0.000000201 33 1 0.000000132 0.000000520 0.000000051 34 1 0.000000066 0.000000005 0.000000077 35 1 -0.000000609 0.000001158 0.000000110 36 1 0.000000443 -0.000000275 -0.000000135 37 1 0.000000381 -0.000001009 -0.000000583 38 1 0.000000045 -0.000001621 -0.000000703 39 1 -0.000000536 -0.000001252 -0.000000912 40 1 -0.000000024 -0.000000473 -0.000000992 41 1 -0.000000350 0.000000272 -0.000000022 42 1 -0.000000337 0.000001163 0.000000487 43 1 0.000000221 0.000001365 0.000001022 44 1 -0.000000025 0.000001196 0.000000206 45 1 0.000000568 -0.000000557 0.000000025 46 1 -0.000000516 0.000000516 -0.000000439 47 1 -0.000000527 0.000000971 -0.000000183 48 1 -0.000000423 0.000000957 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000000843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001405 RMS 0.000000372 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 DE= -4.08D-10 DEPred=-8.06D-10 R= 5.06D-01 Trust test= 5.06D-01 RLast= 3.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00120 0.00188 0.00369 0.00510 Eigenvalues --- 0.00674 0.00699 0.00875 0.01055 0.01267 Eigenvalues --- 0.01387 0.01673 0.01734 0.01745 0.01835 Eigenvalues --- 0.01877 0.01925 0.01938 0.02045 0.02099 Eigenvalues --- 0.02158 0.02176 0.02182 0.02260 0.02296 Eigenvalues --- 0.02338 0.02372 0.02442 0.02481 0.02645 Eigenvalues --- 0.02771 0.03053 0.03288 0.03774 0.04079 Eigenvalues --- 0.04336 0.04543 0.04791 0.04948 0.05219 Eigenvalues --- 0.05388 0.05439 0.06189 0.06419 0.06835 Eigenvalues --- 0.07008 0.07842 0.08107 0.08747 0.10745 Eigenvalues --- 0.11544 0.12087 0.12757 0.13317 0.13768 Eigenvalues --- 0.14440 0.14880 0.15138 0.15253 0.15398 Eigenvalues --- 0.15560 0.15710 0.16010 0.16228 0.16330 Eigenvalues --- 0.16651 0.17748 0.18111 0.18590 0.19035 Eigenvalues --- 0.20241 0.20685 0.20998 0.21378 0.21918 Eigenvalues --- 0.22167 0.22278 0.22869 0.23110 0.23497 Eigenvalues --- 0.23537 0.24534 0.24593 0.25403 0.26534 Eigenvalues --- 0.27179 0.27961 0.28719 0.29272 0.31062 Eigenvalues --- 0.31514 0.31842 0.32439 0.32741 0.33489 Eigenvalues --- 0.33925 0.34388 0.34581 0.34887 0.35119 Eigenvalues --- 0.35172 0.35380 0.35516 0.35610 0.35619 Eigenvalues --- 0.35798 0.36093 0.36234 0.36391 0.36561 Eigenvalues --- 0.37066 0.37392 0.37509 0.38929 0.39733 Eigenvalues --- 0.41161 0.42037 0.43396 0.44098 0.44987 Eigenvalues --- 0.45174 0.46129 0.46884 0.47060 0.47585 Eigenvalues --- 0.48126 0.48696 0.49292 0.50318 0.50610 Eigenvalues --- 0.51606 0.52226 0.52862 0.54704 0.57464 Eigenvalues --- 0.60071 0.65004 1.25823 Eigenvalue 1 is 1.34D-09 Eigenvector: D34 D31 D37 D35 D32 1 -0.26808 -0.26371 -0.26033 -0.24766 -0.24328 D33 D38 D30 D36 D63 1 -0.24005 -0.23991 -0.23567 -0.23230 -0.19995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 163 162 161 160 159 RFO step: Lambda=-8.07087581D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07242 0.01947 0.38471 0.38691 0.13649 Iteration 1 RMS(Cart)= 0.00003530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15018 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91796 0.00000 0.00000 0.00000 -0.00001 1.91795 A20 1.89844 0.00000 0.00001 0.00000 0.00001 1.89845 A21 1.91615 0.00000 0.00001 0.00000 0.00001 1.91616 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 -0.00001 0.00000 -0.00001 1.90704 A26 1.92707 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 -0.00001 0.00000 -0.00001 1.91544 A31 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00001 2.11165 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10086 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10592 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14023 0.00000 0.00001 0.00000 0.00001 3.14024 A85 3.14357 0.00000 0.00001 0.00000 0.00001 3.14358 D1 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D2 3.12895 0.00000 -0.00001 -0.00001 -0.00002 3.12893 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21921 0.00000 -0.00001 -0.00001 -0.00002 1.21919 D6 -0.89757 0.00000 -0.00002 -0.00001 -0.00002 -0.89759 D7 -2.99646 0.00000 -0.00002 0.00000 -0.00002 -2.99648 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.08284 0.00000 -0.00002 0.00000 -0.00002 3.08282 D10 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D11 3.13788 0.00000 -0.00001 -0.00001 -0.00001 3.13787 D12 -3.07710 0.00000 0.00003 0.00000 0.00003 -3.07707 D13 0.06888 0.00000 0.00002 0.00000 0.00002 0.06889 D14 -1.60381 0.00000 0.00002 0.00000 0.00002 -1.60379 D15 2.53732 0.00000 0.00003 0.00000 0.00002 2.53735 D16 0.49183 0.00000 0.00002 0.00000 0.00001 0.49184 D17 1.45818 0.00000 -0.00001 0.00000 -0.00001 1.45818 D18 -0.68386 0.00000 0.00000 0.00000 -0.00001 -0.68387 D19 -2.72936 0.00000 -0.00001 0.00000 -0.00002 -2.72938 D20 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D21 3.13185 0.00000 0.00001 0.00000 0.00001 3.13185 D22 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00170 D23 -3.13634 0.00000 0.00000 0.00000 -0.00001 -3.13635 D24 0.00579 0.00000 0.00000 0.00000 0.00000 0.00578 D25 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14038 D26 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D27 -3.13686 0.00000 0.00001 0.00001 0.00002 -3.13683 D28 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D29 -3.13851 0.00000 -0.00001 0.00001 0.00000 -3.13851 D30 0.92972 0.00000 -0.00001 0.00001 -0.00001 0.92971 D31 3.05420 0.00000 -0.00001 0.00001 0.00000 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2.03898 0.00000 -0.00003 0.00000 -0.00003 2.03895 D51 -1.06714 0.00000 -0.00002 0.00000 -0.00002 -1.06716 D52 -2.13475 0.00000 -0.00004 0.00000 -0.00003 -2.13479 D53 1.04232 0.00000 -0.00002 0.00000 -0.00002 1.04230 D54 1.00280 0.00000 0.00000 -0.00001 0.00000 1.00279 D55 3.10063 0.00000 0.00000 -0.00001 0.00000 3.10063 D56 -1.08978 0.00000 0.00000 -0.00001 0.00000 -1.08979 D57 -1.13577 0.00000 0.00001 -0.00001 0.00000 -1.13577 D58 0.96206 0.00000 0.00001 -0.00001 0.00000 0.96206 D59 3.05483 0.00000 0.00001 -0.00001 0.00000 3.05483 D60 3.08044 0.00000 0.00001 -0.00001 0.00000 3.08045 D61 -1.10491 0.00000 0.00001 -0.00001 0.00000 -1.10491 D62 0.98786 0.00000 0.00001 -0.00001 0.00000 0.98786 D63 2.36425 0.00000 0.00004 0.00003 0.00006 2.36431 D64 -0.79069 0.00000 0.00003 0.00002 0.00004 -0.79065 D65 -1.77131 0.00000 0.00003 0.00003 0.00006 -1.77125 D66 1.35694 0.00000 0.00002 0.00002 0.00004 1.35698 D67 0.30437 0.00000 0.00003 0.00002 0.00006 0.30442 D68 -2.85057 0.00000 0.00002 0.00001 0.00004 -2.85054 D69 -0.01444 0.00000 0.00000 0.00000 0.00000 -0.01445 D70 3.13939 0.00000 0.00001 -0.00001 0.00000 3.13940 D71 3.10243 0.00000 0.00000 0.00000 0.00000 3.10243 D72 -0.02691 0.00000 0.00001 -0.00001 0.00000 -0.02691 D73 2.83041 0.00000 -0.00005 -0.00001 -0.00006 2.83035 D74 -0.31024 0.00000 -0.00005 -0.00001 -0.00006 -0.31030 D75 -0.32399 0.00000 -0.00006 -0.00001 -0.00006 -0.32405 D76 2.81854 0.00000 -0.00006 0.00000 -0.00006 2.81849 D77 3.12990 0.00000 -0.00001 0.00000 0.00000 3.12989 D78 -0.03199 0.00000 -0.00001 0.00000 0.00000 -0.03199 D79 -0.01263 0.00000 -0.00001 0.00000 -0.00001 -0.01264 D80 3.10867 0.00000 0.00000 0.00000 -0.00001 3.10866 D81 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D82 0.00278 0.00000 0.00001 0.00000 0.00000 0.00278 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13789 0.00000 0.00001 0.00000 0.00001 -3.13789 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11428 0.00000 0.00001 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13985 0.00000 -0.00001 0.00000 -0.00001 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00831 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00054 0.00000 0.00001 0.00000 0.00001 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13636 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00287 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00001 0.00000 0.00001 -3.10715 D102 0.02515 0.00000 0.00001 0.00000 0.00001 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 -0.00001 0.00000 0.00000 3.13316 D105 -0.02555 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 -0.00001 0.00000 -0.00001 3.10528 D107 -3.13269 0.00000 0.00002 0.00000 0.00001 -3.13267 D108 -0.00185 0.00000 0.00001 0.00000 0.00000 -0.00185 D109 3.14049 0.00000 -0.00001 0.00000 -0.00001 3.14048 D110 0.00074 0.00000 -0.00001 0.00000 -0.00001 0.00073 D111 0.00825 0.00000 -0.00001 0.00000 -0.00001 0.00824 D112 -3.13150 0.00000 0.00000 0.00000 0.00000 -3.13150 D113 -3.14112 0.00000 0.00001 0.00000 0.00001 -3.14110 D114 -0.00088 0.00000 0.00001 0.00000 0.00001 -0.00087 D115 -0.00137 0.00000 0.00001 0.00000 0.00001 -0.00136 D116 3.13886 0.00000 0.00001 0.00000 0.00001 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14131 0.00000 -0.00001 0.00000 -0.00001 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 -0.00001 0.00108 D121 3.13227 0.00000 -0.00001 0.00000 -0.00001 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00866 0.00000 -0.00001 0.00000 -0.00001 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.031301D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989304 7.925877 6.668440 2 9 0 -2.028046 10.802626 2.837287 3 9 0 2.391038 9.503380 -0.018432 4 8 0 1.075299 8.397770 4.446910 5 7 0 1.120170 11.156026 5.091842 6 7 0 2.129813 10.893197 5.951633 7 7 0 2.734185 12.507191 4.485894 8 7 0 -0.506317 7.357949 6.483818 9 7 0 3.780786 4.283962 11.991872 10 6 0 3.069097 11.727964 5.548328 11 6 0 1.502082 12.113183 4.226201 12 6 0 -0.106707 10.393179 5.136845 13 6 0 -0.065838 9.168215 4.182020 14 6 0 -1.361381 8.310770 4.364328 15 6 0 -1.360493 7.093231 3.428870 16 6 0 -1.492536 7.854227 5.793692 17 6 0 -2.206042 7.240152 8.036221 18 6 0 -0.887209 7.011786 7.763663 19 6 0 2.993730 4.748880 11.278677 20 6 0 0.112498 6.436674 8.682811 21 6 0 -0.104936 6.412587 10.065313 22 6 0 0.834150 5.857631 10.919686 23 6 0 2.016739 5.323095 10.396636 24 6 0 2.249665 5.351372 9.017810 25 6 0 1.301618 5.905135 8.171597 26 6 0 0.050722 9.656781 2.740819 27 6 0 1.176461 9.341427 1.982414 28 6 0 1.295301 9.822034 0.688313 29 6 0 0.327048 10.619319 0.100347 30 6 0 -0.801621 10.940799 0.845929 31 6 0 -0.918363 10.458477 2.138021 32 1 0 4.028823 11.781339 6.041930 33 1 0 0.858199 12.485147 3.442135 34 1 0 0.938890 7.978432 5.313667 35 1 0 -2.220440 8.942571 4.126745 36 1 0 -2.753953 7.027318 8.941865 37 1 0 -1.006097 6.846850 10.484564 38 1 0 0.661346 5.844223 11.989700 39 1 0 3.168055 4.938984 8.615845 40 1 0 1.476389 5.924448 7.102373 41 1 0 1.956655 8.728642 2.413367 42 1 0 0.456222 10.978470 -0.913351 43 1 0 -1.590915 11.560804 0.437843 44 1 0 -0.943672 11.046081 4.885643 45 1 0 -0.221419 10.056401 6.167729 46 1 0 -0.473988 6.482381 3.610610 47 1 0 -2.250609 6.482312 3.596839 48 1 0 -1.354459 7.413704 2.384651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886454 0.000000 3 F 8.726446 5.419546 0.000000 4 O 4.656058 4.243226 4.784645 0.000000 5 N 5.459606 3.888338 5.519171 2.833006 0.000000 6 N 5.960214 5.195685 6.135268 3.098926 1.351924 7 N 7.649201 5.319990 5.424904 4.431790 2.190403 8 N 2.553792 5.242008 7.434837 2.780599 4.359867 9 N 9.350754 12.650769 13.168946 9.009413 10.095274 10 C 7.239803 5.846954 6.033022 4.034668 2.081781 11 C 6.608374 4.013533 5.061445 3.746352 1.345861 12 C 4.091788 3.024427 5.797185 2.419670 1.445402 13 C 4.033899 2.886151 4.877743 1.402122 2.487123 14 C 2.847315 2.997606 5.891652 2.439631 3.844847 15 C 3.720368 3.815129 5.636195 2.944709 5.042367 16 C 1.735117 4.209532 7.182106 2.950091 4.268571 17 C 1.718879 6.304904 9.546349 4.999042 5.921750 18 C 2.540449 6.319902 8.804314 4.095514 5.323807 19 C 8.194162 11.537900 12.271641 7.979211 9.101575 20 C 3.987053 7.603527 9.503056 4.766103 6.015210 21 C 4.706206 8.672667 10.838118 6.074566 6.981154 22 C 6.080258 9.897996 11.634338 6.957534 7.881533 23 C 6.762721 10.174936 11.228915 6.763075 7.935223 24 C 6.292410 9.285142 9.945493 5.617188 7.098098 25 C 4.975429 7.970379 9.011703 4.487510 6.090129 26 C 5.259657 2.375615 3.621336 2.354912 2.986430 27 C 6.427769 3.624193 2.346234 2.640921 3.600622 28 C 7.597050 4.077289 1.342263 4.025417 4.604484 29 C 7.835347 3.615371 2.349358 4.938398 5.082530 30 C 6.912116 2.342801 3.606434 4.791335 4.665552 31 C 5.588161 1.356026 4.063821 3.681327 3.656125 32 H 8.031888 6.921942 6.678280 4.766123 3.123131 33 H 6.782276 3.395163 4.818304 4.214659 2.134648 34 H 4.155584 4.786569 5.732843 0.972481 3.190482 35 H 2.843419 2.271458 6.225973 3.355773 4.121950 36 H 2.455863 7.214275 10.624912 6.061842 6.846732 37 H 4.433984 8.670259 11.353881 6.571972 7.222981 38 H 6.780586 10.751059 12.671879 7.974060 8.718155 39 H 7.115264 9.735168 9.797357 5.807137 7.433979 40 H 4.912884 7.366725 8.021920 3.650983 5.615918 41 H 6.573628 4.512090 2.588929 2.240885 3.710273 42 H 8.869810 4.502199 2.592352 5.981277 6.044394 43 H 7.347688 2.554065 4.505234 5.760738 5.401253 44 H 4.135051 2.330429 6.127819 3.358910 2.077029 45 H 3.528602 3.861684 6.737904 2.719145 2.041217 46 H 4.214359 4.655925 5.523111 2.601615 5.155419 47 H 3.473367 4.392217 6.613768 3.931064 5.953217 48 H 4.613663 3.484737 4.916331 3.335420 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441888 6.403690 0.000000 9 N 9.104514 11.182870 7.626750 0.000000 10 C 1.319753 1.359459 5.723265 9.871116 0.000000 11 C 2.204434 1.319379 5.634070 11.260322 2.086133 12 C 2.432266 3.600478 3.344645 9.971286 3.469395 13 C 3.305749 4.368206 2.961310 9.982296 4.271643 14 C 4.623516 5.865014 2.476134 10.041738 5.719109 15 C 5.743371 6.869836 3.183143 10.375440 6.752342 16 C 4.730929 6.420715 1.301996 8.886628 5.989536 17 C 6.040685 8.046885 2.304972 7.760692 7.359155 18 C 5.239391 7.352397 1.379460 6.863596 6.542355 19 C 8.177797 10.315069 6.484461 1.159420 9.030514 20 C 5.602632 7.831892 2.463179 5.388914 6.823797 21 C 6.480148 8.736974 3.725845 4.831305 7.663607 22 C 7.191467 9.445658 4.870804 3.508373 8.264822 23 C 7.127192 9.330747 5.081003 2.595465 8.101599 24 C 6.334637 8.484030 4.247694 3.511231 7.305457 25 C 5.522219 7.695700 2.868431 4.834147 6.626527 26 C 4.020034 4.286152 4.427749 11.329720 4.613296 27 C 4.367101 4.326196 5.198900 11.513023 4.689709 28 C 5.435655 4.868478 6.550223 12.830368 5.513499 29 C 6.128827 5.347091 7.216629 13.909473 6.199066 30 C 5.887596 5.310824 6.686539 13.767497 6.141225 31 C 4.901428 4.801129 5.354344 12.542130 5.398299 32 H 2.098379 2.150395 6.350523 9.574654 1.080539 33 H 3.232474 2.146914 6.115709 12.202416 3.146020 34 H 3.212655 4.941452 1.960325 8.143949 4.318778 35 H 5.104886 6.114230 3.317385 10.935154 6.144796 36 H 6.909245 8.944515 3.347115 7.715657 8.217060 37 H 6.837712 9.056114 4.064107 5.635124 8.049777 38 H 8.006671 10.246898 5.828340 3.487883 9.050246 39 H 6.605196 8.632641 4.888552 3.493144 7.450483 40 H 5.141948 7.194478 2.523620 5.648774 6.215510 41 H 4.151459 4.379195 4.951121 10.715895 4.479000 42 H 7.066555 6.056232 8.291729 14.913550 7.010147 43 H 6.685163 5.999071 7.442725 14.673214 6.918144 44 H 3.256689 3.977597 4.043236 10.887849 4.123886 45 H 2.505038 4.191722 2.731798 9.124655 3.742362 46 H 5.631648 6.881629 3.003829 9.653067 6.619996 47 H 6.647485 7.870054 3.484816 10.568209 7.721687 48 H 6.080328 6.861184 4.186362 11.334229 6.941870 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336639 1.553673 0.000000 14 C 4.762021 2.550964 1.564251 0.000000 15 C 5.833523 3.921584 2.559087 1.535411 0.000000 16 C 5.437230 2.966185 2.521809 1.506225 2.487757 17 C 7.211994 4.770238 4.811732 3.916946 4.686600 18 C 6.651812 4.352376 4.260634 3.669833 4.361314 19 C 10.305115 8.899040 8.902472 8.914161 9.277645 20 C 7.349495 5.317505 5.267849 4.932935 5.495877 21 C 8.317123 6.335212 6.496780 6.138647 6.788378 22 C 9.185902 7.409295 7.560825 7.335596 7.902878 23 C 9.189366 7.607903 7.598916 7.531709 7.942849 24 C 8.321087 6.784851 6.581391 6.591858 6.877759 25 C 7.358410 5.597825 5.332387 5.232011 5.567034 26 C 3.216632 2.511575 1.526219 2.538024 3.006115 27 C 3.580956 3.564145 2.532109 3.629933 3.685478 28 C 4.220045 4.699071 3.806070 4.780687 4.691509 29 C 4.542577 5.060197 4.349726 5.134367 5.134214 30 C 4.255323 4.381182 3.848758 4.428263 4.667730 31 C 3.599597 3.107409 2.563105 3.124956 3.631343 32 H 3.129124 4.455196 5.201340 6.626726 7.605996 33 H 1.080602 2.859967 3.521834 4.816887 5.830568 34 H 4.312301 2.637336 1.925016 2.510566 3.102128 35 H 4.890792 2.755438 2.167091 1.092520 2.155597 36 H 8.137404 5.728448 5.870735 4.953822 5.686756 37 H 8.555251 6.479464 6.781952 6.302902 7.068884 38 H 10.013921 8.261025 8.516900 8.265687 8.884575 39 H 8.574006 7.250914 6.928438 7.068248 7.214793 40 H 6.824476 5.132158 4.629141 4.609160 4.786290 41 H 3.866280 3.800721 2.722469 3.871722 3.835269 42 H 5.366228 6.104451 5.432530 6.186615 6.103312 43 H 4.921728 5.064271 4.697787 5.102224 5.381314 44 H 2.748688 1.090823 2.189077 2.815701 4.233314 45 H 3.312150 1.090551 2.180853 2.756627 4.192757 46 H 5.999144 4.214099 2.776112 2.167618 1.091814 47 H 6.795991 4.718349 3.511373 2.173253 1.092586 48 H 5.799676 4.243670 2.823011 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736589 6.614951 5.704187 0.000000 20 C 3.596192 2.537574 1.474788 4.229499 0.000000 21 C 4.717044 3.035906 2.503714 3.720470 1.399704 22 C 5.972912 4.412313 3.775663 2.453974 2.420678 23 C 6.317336 5.203705 4.268154 1.436046 2.793455 24 C 5.537444 4.938050 3.764285 2.455228 2.420246 25 C 4.154598 3.755566 2.486372 3.722111 1.399242 26 C 3.866637 6.242945 5.753666 10.278317 6.758711 27 C 4.884787 7.246051 6.565729 10.526844 7.380035 28 C 6.140781 8.539160 7.919685 11.864963 8.761945 29 C 6.585651 8.989627 8.556584 12.904584 9.549829 30 C 5.872364 8.207770 7.956099 12.711678 9.085124 31 C 4.525011 6.841380 6.597613 11.465407 7.750603 32 H 6.780062 7.967002 7.062604 8.828953 7.132833 33 H 5.700982 7.616112 7.188862 11.217027 8.037710 34 H 2.481468 4.224683 3.204921 7.087574 3.796192 35 H 2.119682 4.264087 4.328119 9.794118 5.699111 36 H 3.490837 1.079674 2.207518 6.609676 2.938113 37 H 4.822417 2.754803 2.728487 4.585925 2.160049 38 H 6.860746 5.079422 4.649798 2.673078 3.404078 39 H 6.179344 5.874713 4.633345 2.675295 3.403526 40 H 3.775077 4.020378 2.684437 4.596281 2.149502 41 H 4.907965 7.152631 6.297684 9.772807 6.925313 42 H 7.651339 10.057709 9.634831 13.924521 10.622259 43 H 6.514101 8.762520 8.651960 13.599447 9.855852 44 H 3.363590 5.099491 4.955978 9.799426 6.064702 45 H 2.570061 3.919343 3.501423 8.039200 4.420357 46 H 2.772228 4.812511 4.207002 8.592400 5.106200 47 H 2.698702 4.503822 4.416064 9.461422 5.608339 48 H 3.440159 5.718003 5.414207 10.252401 6.540136 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787969 2.408520 1.386190 0.000000 26 C 8.012318 9.052136 9.014300 7.922911 6.718105 27 C 8.692142 9.598376 9.362275 8.158989 7.080237 28 C 10.075372 10.982265 10.724387 9.501481 8.446400 29 C 10.825144 11.831691 11.701223 10.534176 9.397787 30 C 10.295004 11.401531 11.433187 10.360100 9.134930 31 C 8.937161 10.067607 10.158332 9.135120 7.878152 32 H 7.880297 8.311965 8.044929 7.305186 6.819304 33 H 9.037151 9.991912 10.049990 9.160517 8.115478 34 H 5.110732 5.994682 5.835165 4.726548 3.549351 35 H 6.792847 8.061726 8.388435 7.536649 6.163744 36 H 2.942332 4.260801 5.270696 5.277382 4.277880 37 H 1.084641 2.134102 3.386310 3.871409 3.400321 38 H 2.147904 1.083961 2.155579 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256304 9.047662 8.679514 7.423643 6.446587 42 H 11.903498 12.899093 12.741048 11.554594 10.439814 43 H 11.018187 12.176870 12.292345 11.266008 10.008211 44 H 7.000123 8.154161 8.478659 7.726702 6.501396 45 H 5.336863 6.428451 6.730319 6.030465 4.854702 46 H 6.465622 7.451451 7.321053 6.159162 4.928346 47 H 6.815419 7.970574 8.111183 7.135714 5.820641 48 H 7.845771 8.947525 8.940220 7.825710 6.543644 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428310 1.385237 0.000000 30 C 2.442499 2.786108 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384112 32 H 5.588951 5.528907 6.322360 7.096184 7.144097 33 H 3.023825 3.480668 3.855745 3.864063 3.446782 34 H 3.197693 3.607137 4.991973 5.875997 5.636105 35 H 2.754826 4.036852 4.995669 5.051045 4.095084 36 H 7.296112 8.320890 9.608747 10.028334 9.201691 37 H 8.305309 9.125405 10.493554 11.128376 10.474040 38 H 10.022488 10.613272 11.997759 12.816786 12.340948 39 H 8.154220 8.206726 9.497218 10.623146 10.590170 40 H 5.914895 6.162765 7.507605 8.508299 8.336438 41 H 2.145051 1.081632 2.146789 3.402989 3.867633 42 H 3.906949 3.403545 2.146329 1.083171 2.163019 43 H 3.409395 3.869070 3.378801 2.163071 1.083478 44 H 2.742124 3.978636 4.912114 4.969498 4.043581 45 H 3.460848 4.470136 5.690287 6.118073 5.425897 46 H 3.332967 3.680916 4.777393 5.484328 5.256262 47 H 4.013247 4.746126 5.673336 5.998717 5.435548 48 H 2.670728 3.206785 3.962177 4.280360 3.887634 31 32 33 34 35 31 C 0.000000 32 H 6.439342 0.000000 33 H 2.994040 4.160184 0.000000 34 H 4.436749 4.953803 4.880535 0.000000 35 H 2.819290 7.125997 4.743053 3.509945 0.000000 36 H 7.838018 8.775898 8.548834 5.263604 5.209435 37 H 9.094851 8.332863 9.212046 5.639293 6.803568 38 H 10.992834 9.053465 10.825963 7.014364 8.929195 39 H 9.440647 7.360963 9.436486 5.011167 8.075680 40 H 7.137019 6.476313 7.538054 2.776189 5.624053 41 H 3.366582 5.174873 4.046764 3.163922 4.519907 42 H 3.386850 7.860281 4.626222 6.928850 6.059041 43 H 2.134961 7.939514 3.984764 6.557969 4.567214 44 H 2.809865 5.157841 2.720545 3.624598 2.575037 45 H 4.109251 4.588659 3.806999 2.528575 3.066320 46 H 4.263253 7.366517 6.151122 2.671103 3.060887 47 H 4.439923 8.572598 6.761853 3.919027 2.516861 48 H 3.085717 7.837835 5.633265 3.762646 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338266 0.000000 38 H 4.727925 2.459891 0.000000 39 H 6.287893 4.955361 4.299529 0.000000 40 H 4.742978 4.295669 4.955472 2.474565 0.000000 41 H 8.228343 8.801322 10.084833 7.368835 5.484609 42 H 11.092435 12.211516 13.888532 11.603233 9.530777 43 H 9.706882 11.113054 13.084242 11.548853 9.251639 44 H 5.990034 6.998954 8.950030 8.253323 6.082903 45 H 4.825443 5.436175 7.239963 6.608309 4.563895 46 H 5.823871 6.904145 8.479704 6.379571 4.038275 47 H 5.396266 7.008741 8.906557 7.545475 5.146891 48 H 6.716021 8.127193 9.939000 8.087345 5.699867 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521033 0.000000 44 H 4.460333 5.965954 4.524023 0.000000 45 H 4.538963 7.172943 6.080325 1.773376 0.000000 46 H 3.519532 6.445644 6.091334 4.761687 4.401848 47 H 4.914029 6.919841 6.017104 4.919053 4.847804 48 H 3.562775 5.182947 4.587419 4.429206 4.751769 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729502 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5815020799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5390512671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000092 -0.000004 -0.000008 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 3.19D-15 for 1335 709. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2933 902. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000169 0.000000368 0.000000200 2 9 0.000000158 0.000001039 0.000000723 3 9 -0.000000385 0.000000738 0.000000097 4 8 0.000000083 0.000000426 -0.000000395 5 7 0.000000196 -0.000000278 0.000000264 6 7 0.000000003 -0.000000305 0.000000628 7 7 0.000000235 -0.000000624 0.000000898 8 7 0.000000211 -0.000000413 0.000000478 9 7 -0.000000451 -0.000001987 -0.000001487 10 6 0.000001394 -0.000000281 0.000000242 11 6 0.000000926 0.000000247 0.000000892 12 6 0.000000396 -0.000000452 0.000000562 13 6 -0.000000521 0.000000531 -0.000000396 14 6 0.000000285 0.000000485 0.000000191 15 6 -0.000000352 0.000000687 -0.000000290 16 6 -0.000000856 0.000000208 -0.000000368 17 6 0.000000304 -0.000000236 -0.000000004 18 6 -0.000000311 -0.000000113 -0.000000288 19 6 0.000000317 -0.000001883 -0.000000766 20 6 -0.000000125 -0.000000536 -0.000000912 21 6 0.000000037 -0.000000799 -0.000000070 22 6 0.000000154 -0.000001530 -0.000000668 23 6 -0.000000369 -0.000001238 -0.000000725 24 6 -0.000000015 -0.000001394 -0.000000486 25 6 -0.000000497 -0.000000763 -0.000001008 26 6 -0.000000213 0.000000567 0.000000281 27 6 -0.000000229 0.000000647 0.000000008 28 6 -0.000000178 0.000001260 0.000000104 29 6 0.000000177 0.000000927 0.000000451 30 6 -0.000000080 0.000000970 0.000001096 31 6 0.000000121 0.000001246 0.000000314 32 1 0.000000494 -0.000000683 0.000000400 33 1 0.000000324 0.000000501 0.000000756 34 1 -0.000000236 -0.000000126 -0.000000090 35 1 -0.000000040 0.000000987 0.000000372 36 1 0.000000024 -0.000000150 -0.000000058 37 1 0.000000025 -0.000000886 -0.000000222 38 1 0.000000105 -0.000001529 -0.000000605 39 1 -0.000000347 -0.000001182 -0.000001088 40 1 -0.000000259 -0.000000496 -0.000000660 41 1 -0.000000108 0.000000293 -0.000000034 42 1 -0.000000156 0.000001412 0.000000568 43 1 0.000000159 0.000001366 0.000000827 44 1 0.000000574 0.000000463 0.000000677 45 1 0.000000328 0.000000125 0.000000390 46 1 -0.000000489 0.000000494 -0.000000381 47 1 -0.000000462 0.000000892 -0.000000295 48 1 -0.000000518 0.000001001 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000775 RMS 0.000000145 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 DE= -2.16D-10 DEPred=-2.03D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00222 0.00372 0.00438 0.00569 Eigenvalues --- 0.00716 0.00812 0.00995 0.01156 0.01407 Eigenvalues --- 0.01613 0.01731 0.01806 0.01816 0.01886 Eigenvalues --- 0.01901 0.01912 0.02052 0.02088 0.02120 Eigenvalues --- 0.02168 0.02188 0.02216 0.02254 0.02307 Eigenvalues --- 0.02348 0.02468 0.02528 0.02597 0.02718 Eigenvalues --- 0.02848 0.03098 0.03647 0.03757 0.04226 Eigenvalues --- 0.04593 0.04753 0.04896 0.05217 0.05352 Eigenvalues --- 0.05448 0.05478 0.06259 0.06590 0.06928 Eigenvalues --- 0.07419 0.07975 0.08144 0.08749 0.10755 Eigenvalues --- 0.11454 0.12049 0.12609 0.13517 0.13818 Eigenvalues --- 0.14579 0.14967 0.15100 0.15260 0.15443 Eigenvalues --- 0.15614 0.15798 0.16026 0.16256 0.16449 Eigenvalues --- 0.17051 0.17939 0.18357 0.18832 0.19245 Eigenvalues --- 0.20771 0.20938 0.21424 0.21594 0.21695 Eigenvalues --- 0.22125 0.22855 0.23081 0.23379 0.23528 Eigenvalues --- 0.23922 0.24497 0.24960 0.25528 0.26953 Eigenvalues --- 0.27786 0.28177 0.28862 0.29227 0.29722 Eigenvalues --- 0.31327 0.31999 0.32280 0.33111 0.33675 Eigenvalues --- 0.33976 0.34423 0.34777 0.34903 0.35060 Eigenvalues --- 0.35252 0.35500 0.35537 0.35604 0.35692 Eigenvalues --- 0.35946 0.36194 0.36361 0.36528 0.36639 Eigenvalues --- 0.37358 0.37781 0.38338 0.38877 0.39908 Eigenvalues --- 0.41049 0.43546 0.43921 0.44027 0.44848 Eigenvalues --- 0.45286 0.46266 0.46884 0.47209 0.47749 Eigenvalues --- 0.48135 0.48641 0.49538 0.49693 0.51089 Eigenvalues --- 0.51551 0.52531 0.53780 0.54904 0.57790 Eigenvalues --- 0.60132 0.64925 1.24872 Eigenvalue 1 is 2.05D-08 Eigenvector: D5 D7 D18 D17 D6 1 0.28847 0.24160 -0.24038 -0.23213 0.21666 D19 D35 D57 D59 D34 1 -0.19562 0.17010 0.16429 0.16421 0.16293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 164 163 162 161 160 RFO step: Lambda=-1.11817596D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.63766 0.15402 0.02443 0.08155 0.10234 Iteration 1 RMS(Cart)= 0.00004532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 -0.00001 -0.00001 3.24820 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00001 0.00001 2.55478 R8 2.54331 0.00000 0.00000 0.00001 0.00001 2.54331 R9 2.73141 0.00000 0.00000 -0.00001 -0.00001 2.73140 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49398 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00001 0.00001 2.46043 R14 2.60680 0.00000 0.00000 0.00001 0.00001 2.60681 R15 2.19099 0.00000 0.00000 -0.00001 -0.00001 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 -0.00001 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 -0.00001 -0.00001 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00001 0.00001 2.84637 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00001 0.00001 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 -0.00001 -0.00001 2.64414 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 -0.00001 -0.00001 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00001 0.00001 1.56241 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00001 0.00001 2.26042 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00001 0.00001 1.78515 A8 1.95873 0.00000 0.00000 -0.00001 -0.00001 1.95872 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 -0.00001 -0.00001 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20989 A15 1.95482 0.00000 0.00000 -0.00001 -0.00001 1.95481 A16 1.90521 0.00000 0.00000 -0.00001 -0.00001 1.90520 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85637 A18 1.92897 0.00000 0.00000 0.00001 0.00001 1.92898 A19 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A20 1.89845 0.00000 0.00000 0.00001 0.00001 1.89846 A21 1.91616 0.00000 0.00000 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-0.00867 0.00000 0.00000 -0.00002 -0.00002 -0.00869 D124 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.272250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989282 7.925852 6.668444 2 9 0 -2.028052 10.802624 2.837276 3 9 0 2.391004 9.503391 -0.018489 4 8 0 1.075302 8.397771 4.446881 5 7 0 1.120179 11.155992 5.091829 6 7 0 2.129809 10.893111 5.951631 7 7 0 2.734216 12.507178 4.485987 8 7 0 -0.506293 7.357934 6.483822 9 7 0 3.780807 4.284037 11.991915 10 6 0 3.069104 11.727899 5.548385 11 6 0 1.502114 12.113198 4.226248 12 6 0 -0.106713 10.393178 5.136801 13 6 0 -0.065832 9.168215 4.181982 14 6 0 -1.361368 8.310768 4.364324 15 6 0 -1.360511 7.093238 3.428850 16 6 0 -1.492513 7.854222 5.793696 17 6 0 -2.206032 7.240120 8.036222 18 6 0 -0.887198 7.011767 7.763667 19 6 0 2.993736 4.748927 11.278724 20 6 0 0.112509 6.436665 8.682821 21 6 0 -0.104932 6.412598 10.065326 22 6 0 0.834145 5.857646 10.919711 23 6 0 2.016737 5.323110 10.396675 24 6 0 2.249670 5.351367 9.017848 25 6 0 1.301628 5.905114 8.171619 26 6 0 0.050706 9.656769 2.740777 27 6 0 1.176436 9.341416 1.982361 28 6 0 1.295277 9.822048 0.688269 29 6 0 0.327028 10.619355 0.100325 30 6 0 -0.801641 10.940813 0.845911 31 6 0 -0.918381 10.458467 2.137994 32 1 0 4.028817 11.781242 6.042010 33 1 0 0.858247 12.485211 3.442191 34 1 0 0.938922 7.978503 5.313677 35 1 0 -2.220422 8.942583 4.126762 36 1 0 -2.753945 7.027272 8.941864 37 1 0 -1.006102 6.846858 10.484561 38 1 0 0.661332 5.844238 11.989723 39 1 0 3.168064 4.938976 8.615897 40 1 0 1.476406 5.924420 7.102395 41 1 0 1.956632 8.728627 2.413304 42 1 0 0.456204 10.978535 -0.913364 43 1 0 -1.590935 11.560828 0.437839 44 1 0 -0.943648 11.046102 4.885569 45 1 0 -0.221460 10.056395 6.167680 46 1 0 -0.473985 6.482400 3.610530 47 1 0 -2.250608 6.482302 3.596853 48 1 0 -1.354543 7.413725 2.384636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886475 0.000000 3 F 8.726465 5.419543 0.000000 4 O 4.656060 4.243225 4.784662 0.000000 5 N 5.459596 3.888346 5.519188 2.832977 0.000000 6 N 5.960163 5.195691 6.135297 3.098867 1.351931 7 N 7.649189 5.320051 5.425019 4.431789 2.190402 8 N 2.553791 5.242036 7.434875 2.780618 4.359851 9 N 9.350737 12.650781 13.169018 9.009445 10.095242 10 C 7.239761 5.846986 6.033104 4.034639 2.081785 11 C 6.608391 4.013592 5.061522 3.746365 1.345863 12 C 4.091801 3.024402 5.797182 2.419669 1.445397 13 C 4.033921 2.886145 4.877739 1.402121 2.487107 14 C 2.847320 2.997614 5.891664 2.439621 3.844820 15 C 3.720365 3.815117 5.636208 2.944721 5.042350 16 C 1.735117 4.209548 7.182128 2.950090 4.268543 17 C 1.718874 6.304932 9.546387 4.999068 5.921755 18 C 2.540438 6.319927 8.804360 4.095544 5.323803 19 C 8.194146 11.537922 12.271724 7.979255 9.101558 20 C 3.987041 7.603552 9.503112 4.766141 6.015203 21 C 4.706190 8.672683 10.838174 6.074602 6.981143 22 C 6.080242 9.898017 11.634410 6.957580 7.881529 23 C 6.762707 10.174965 11.229000 6.763127 7.935220 24 C 6.292400 9.285181 9.945585 5.617246 7.098102 25 C 4.975422 7.970419 9.011781 4.487564 6.090135 26 C 5.259674 2.375612 3.621335 2.354924 2.986451 27 C 6.427784 3.624189 2.346233 2.640938 3.600645 28 C 7.597072 4.077288 1.342262 4.025434 4.604499 29 C 7.835373 3.615368 2.349359 4.938411 5.082537 30 C 6.912138 2.342800 3.606432 4.791343 4.665567 31 C 5.588179 1.356026 4.063818 3.681331 3.656147 32 H 8.031822 6.921970 6.678374 4.766085 3.123132 33 H 6.782325 3.395253 4.818392 4.214698 2.134651 34 H 4.155594 4.786560 5.732871 0.972481 3.190378 35 H 2.843420 2.271461 6.225983 3.355756 4.121911 36 H 2.455864 7.214306 10.624951 6.061870 6.846746 37 H 4.433957 8.670262 11.353922 6.571997 7.222968 38 H 6.780568 10.751077 12.671950 7.974106 8.718154 39 H 7.115259 9.735217 9.797465 5.807202 7.433987 40 H 4.912883 7.366773 8.022001 3.651041 5.615926 41 H 6.573639 4.512086 2.588929 2.240902 3.710290 42 H 8.869840 4.502195 2.592354 5.981291 6.044394 43 H 7.347712 2.554064 4.505232 5.760744 5.401265 44 H 4.135120 2.330391 6.127777 3.358908 2.077017 45 H 3.528571 3.861635 6.737913 2.719150 2.041216 46 H 4.214393 4.655898 5.523073 2.601619 5.155393 47 H 3.473348 4.392229 6.613792 3.931062 5.953196 48 H 4.613639 3.484700 4.916384 3.335468 5.240010 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441817 6.403667 0.000000 9 N 9.104433 11.182771 7.626740 0.000000 10 C 1.319755 1.359454 5.723207 9.871003 0.000000 11 C 2.204441 1.319378 5.634082 11.260275 2.086135 12 C 2.432265 3.600476 3.344673 9.971310 3.469394 13 C 3.305716 4.368221 2.961350 9.982329 4.271634 14 C 4.623457 5.865021 2.476150 10.041747 5.719079 15 C 5.743326 6.869867 3.183176 10.375493 6.752333 16 C 4.730857 6.420696 1.302001 8.886623 5.989483 17 C 6.040645 8.046870 2.304981 7.760682 7.359114 18 C 5.239336 7.352371 1.379465 6.863590 6.542301 19 C 8.177731 10.314992 6.484458 1.159417 9.030421 20 C 5.602572 7.831851 2.463179 5.388908 6.823731 21 C 6.480089 8.736915 3.725845 4.831303 7.663530 22 C 7.191417 9.445599 4.870806 3.508373 8.264748 23 C 7.127139 9.330693 5.081004 2.595459 8.101525 24 C 6.334586 8.483995 4.247697 3.511218 7.305396 25 C 5.522168 7.695676 2.868435 4.834138 6.626473 26 C 4.020049 4.286236 4.427785 11.329760 4.613347 27 C 4.367125 4.326300 5.198936 11.513081 4.689778 28 C 5.435678 4.868587 6.550263 12.830427 5.513571 29 C 6.128845 5.347192 7.216670 13.909521 6.199130 30 C 5.887618 5.310926 6.686576 13.767531 6.141289 31 C 4.901449 4.801224 5.354376 12.542158 5.398357 32 H 2.098375 2.150391 6.350439 9.574496 1.080537 33 H 3.232482 2.146917 6.115755 12.202393 3.146023 34 H 3.212497 4.941361 1.960356 8.143971 4.318650 35 H 5.104823 6.114231 3.317391 10.935147 6.144761 36 H 6.909215 8.944501 3.347125 7.715642 8.217024 37 H 6.837657 9.056052 4.064101 5.635128 8.049702 38 H 8.006628 10.246836 5.828341 3.487887 9.050175 39 H 6.605150 8.632615 4.888558 3.493122 7.450429 40 H 5.141895 7.194468 2.523627 5.648764 6.215465 41 H 4.151474 4.379281 4.951153 10.715960 4.479058 42 H 7.066569 6.056326 8.291773 14.913602 7.010206 43 H 6.685184 5.999168 7.442760 14.673241 6.918205 44 H 3.256690 3.977573 4.043299 10.887890 4.123875 45 H 2.505042 4.191712 2.731807 9.124691 3.742361 46 H 5.631596 6.881637 3.003899 9.653169 6.619972 47 H 6.647426 7.870080 3.484818 10.568226 7.721665 48 H 6.080320 6.861260 4.186403 11.334310 6.941906 11 12 13 14 15 11 C 0.000000 12 C 2.525055 0.000000 13 C 3.336666 1.553668 0.000000 14 C 4.762045 2.550943 1.564250 0.000000 15 C 5.833564 3.921570 2.559088 1.535413 0.000000 16 C 5.437238 2.966184 2.521828 1.506232 2.487774 17 C 7.212014 4.770279 4.811775 3.916961 4.686615 18 C 6.651823 4.352416 4.260678 3.669846 4.361342 19 C 10.305087 8.899076 8.902516 8.914177 9.277703 20 C 7.349495 5.317547 5.267895 4.932949 5.495916 21 C 8.317107 6.335249 6.496822 6.138656 6.788414 22 C 9.185890 7.409340 7.560874 7.335611 7.902924 23 C 9.189358 7.607950 7.598969 7.531729 7.942905 24 C 8.321095 6.784904 6.581449 6.591884 6.877821 25 C 7.358427 5.597880 5.332445 5.232037 5.567089 26 C 3.216715 2.511576 1.526217 2.538027 3.006105 27 C 3.581043 3.564150 2.532106 3.629936 3.685476 28 C 4.220124 4.699064 3.806067 4.780702 4.691524 29 C 4.542647 5.060176 4.349721 5.134389 5.134235 30 C 4.255403 4.381160 3.848752 4.428280 4.667734 31 C 3.599686 3.107396 2.563099 3.124963 3.631329 32 H 3.129123 4.455192 5.201323 6.626682 7.605974 33 H 1.080603 2.859974 3.521885 4.816949 5.830646 34 H 4.312237 2.637289 1.925014 2.510579 3.102202 35 H 4.890805 2.755390 2.167076 1.092520 2.155598 36 H 8.137427 5.728496 5.870781 4.953837 5.686769 37 H 8.555230 6.479492 6.781984 6.302899 7.068901 38 H 10.013906 8.261070 8.516948 8.265699 8.884616 39 H 8.574022 7.250971 6.928502 7.068282 7.214866 40 H 6.824504 5.132214 4.629202 4.609192 4.786352 41 H 3.866352 3.800731 2.722466 3.871719 3.835266 42 H 5.366283 6.104425 5.432525 6.186642 6.103343 43 H 4.921799 5.064244 4.697781 5.102243 5.381320 44 H 2.748663 1.090819 2.189076 2.815713 4.233313 45 H 3.312145 1.090551 2.180844 2.756574 4.192723 46 H 5.999164 4.214093 2.776104 2.167622 1.091814 47 H 6.796032 4.718334 3.511375 2.173257 1.092585 48 H 5.799748 4.243658 2.823024 2.173453 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.432109 0.000000 18 C 2.226415 1.365926 0.000000 19 C 7.736589 6.614941 5.704184 0.000000 20 C 3.596194 2.537570 1.474788 4.229496 0.000000 21 C 4.717042 3.035898 2.503713 3.720467 1.399707 22 C 5.972913 4.412303 3.775663 2.453972 2.420682 23 C 6.317340 5.203695 4.268153 1.436044 2.793454 24 C 5.537453 4.938042 3.764285 2.455224 2.420243 25 C 4.154608 3.755563 2.486376 3.722109 1.399243 26 C 3.866654 6.242981 5.753705 10.278369 6.758756 27 C 4.884804 7.246087 6.565771 10.526913 7.380087 28 C 6.140806 8.539200 7.919731 11.865034 8.761999 29 C 6.585679 8.989666 8.556626 12.904644 9.549877 30 C 5.872387 8.207803 7.956134 12.711723 9.085163 31 C 4.525027 6.841411 6.597644 11.465445 7.750638 32 H 6.779988 7.966933 7.062521 8.828817 7.132732 33 H 5.701027 7.616161 7.188902 11.217024 8.037738 34 H 2.481480 4.224713 3.204957 7.087609 3.796230 35 H 2.119681 4.264091 4.328119 9.794118 5.699111 36 H 3.490848 1.079676 2.207517 6.609659 2.938107 37 H 4.822405 2.754786 2.728478 4.585925 2.160049 38 H 6.860746 5.079412 4.649797 2.673076 3.404082 39 H 6.179358 5.874708 4.633347 2.675286 3.403523 40 H 3.775091 4.020380 2.684442 4.596281 2.149503 41 H 4.907977 7.152666 6.297727 9.772884 6.925368 42 H 7.651371 10.057750 9.634876 13.924585 10.622310 43 H 6.514125 8.762551 8.651992 13.599485 9.855887 44 H 3.363635 5.099581 4.956056 9.799480 6.064775 45 H 2.570021 3.919360 3.501448 8.039245 4.420397 46 H 2.772275 4.812575 4.207080 8.592509 5.106291 47 H 2.698702 4.503807 4.416057 9.461441 5.608340 48 H 3.440169 5.718007 5.414237 10.252486 6.540185 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407957 1.399221 0.000000 24 C 2.787037 2.424276 1.398649 0.000000 25 C 2.412898 2.787975 2.408523 1.386191 0.000000 26 C 8.012359 9.052187 9.014358 7.922976 6.718166 27 C 8.692193 9.598440 9.362348 8.159069 7.080308 28 C 10.075422 10.982328 10.724462 9.501565 8.446474 29 C 10.825186 11.831744 11.701288 10.534252 9.397856 30 C 10.295035 11.401572 11.433238 10.360162 9.134987 31 C 8.937189 10.067644 10.158376 9.135174 7.878203 32 H 7.880184 8.311853 8.044814 7.305085 6.819214 33 H 9.037160 9.991922 10.050006 9.160553 8.115525 34 H 5.110760 5.994717 5.835209 4.726604 3.549412 35 H 6.792839 8.061723 8.388439 7.536662 6.163759 36 H 2.942322 4.260786 5.270678 5.277366 4.277872 37 H 1.084641 2.134106 3.386309 3.871407 3.400324 38 H 2.147905 1.083960 2.155574 3.405552 3.871899 39 H 3.871035 3.405685 2.155060 1.084010 2.148113 40 H 3.393805 3.871545 3.392022 2.143662 1.083587 41 H 8.256360 9.047733 8.679595 7.423729 6.446661 42 H 11.903541 12.899147 12.741117 11.554674 10.439887 43 H 11.018212 12.176903 12.292389 11.266065 10.008265 44 H 7.000192 8.154231 8.478726 7.726772 6.501472 45 H 5.336898 6.428499 6.730372 6.030525 4.854760 46 H 6.465714 7.451554 7.321162 6.159271 4.928447 47 H 6.815418 7.970580 8.111198 7.135734 5.820653 48 H 7.845813 8.947583 8.940300 7.825802 6.543723 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823989 2.428308 1.385237 0.000000 30 C 2.442495 2.786104 2.381922 1.390370 0.000000 31 C 1.394703 2.379135 2.721583 2.393539 1.384112 32 H 5.588998 5.528976 6.322438 7.096255 7.144164 33 H 3.023936 3.480775 3.855843 3.864154 3.446892 34 H 3.197705 3.607161 4.991998 5.876015 5.636113 35 H 2.754821 4.036851 4.995682 5.051066 4.095101 36 H 7.296150 8.320928 9.608788 10.028373 9.201726 37 H 8.305338 9.125442 10.493590 11.128402 10.474056 38 H 10.022537 10.613335 11.997821 12.816836 12.340985 39 H 8.154295 8.206818 9.497315 10.623236 10.590244 40 H 5.914961 6.162840 7.507684 8.508376 8.336503 41 H 2.145050 1.081632 2.146790 3.402989 3.867629 42 H 3.906947 3.403544 2.146330 1.083172 2.163017 43 H 3.409392 3.869067 3.378800 2.163070 1.083479 44 H 2.742102 3.978609 4.912069 4.969436 4.043525 45 H 3.460845 4.470146 5.690287 6.118053 5.425867 46 H 3.332925 3.680870 4.777358 5.484301 5.256228 47 H 4.013247 4.746130 5.673365 5.998760 5.435579 48 H 2.670732 3.206817 3.962225 4.280400 3.887638 31 32 33 34 35 31 C 0.000000 32 H 6.439398 0.000000 33 H 2.994166 4.160186 0.000000 34 H 4.436751 4.953660 4.880511 0.000000 35 H 2.819293 7.125949 4.743106 3.509939 0.000000 36 H 7.838051 8.775833 8.548884 5.263635 5.209441 37 H 9.094866 8.332756 9.212046 5.639307 6.803546 38 H 10.992868 9.053357 10.825968 7.014395 8.929188 39 H 9.440711 7.360869 9.436532 5.011233 8.075703 40 H 7.137077 6.476232 7.538116 2.776267 5.624077 41 H 3.366577 5.174932 4.046849 3.163950 4.519900 42 H 3.386848 7.860351 4.626291 6.928870 6.059067 43 H 2.134961 7.939580 3.984860 6.557974 4.567233 44 H 2.809826 5.157828 2.720515 3.624570 2.575021 45 H 4.109225 4.588654 3.806994 2.528526 3.066232 46 H 4.263210 7.366482 6.151173 2.671206 3.060888 47 H 4.439931 8.572557 6.761939 3.919082 2.516882 48 H 3.085697 7.837867 5.633368 3.762743 2.474299 36 37 38 39 40 36 H 0.000000 37 H 2.338250 0.000000 38 H 4.727909 2.459897 0.000000 39 H 6.287879 4.955359 4.299524 0.000000 40 H 4.742974 4.295671 4.955477 2.474569 0.000000 41 H 8.228380 8.801365 10.084904 7.368933 5.484684 42 H 11.092477 12.211542 13.888582 11.603329 9.530859 43 H 9.706914 11.113063 13.084270 11.548923 9.251702 44 H 5.990133 6.999018 8.950103 8.253393 6.082976 45 H 4.825470 5.436198 7.240011 6.608374 4.563952 46 H 5.823935 6.904221 8.479803 6.379685 4.038377 47 H 5.396247 7.008724 8.906558 7.545506 5.146911 48 H 6.716019 8.127209 9.939051 8.087457 5.699960 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950662 2.521029 0.000000 44 H 4.460315 5.965884 4.523962 0.000000 45 H 4.538986 7.172918 6.080285 1.773382 0.000000 46 H 3.519487 6.445626 6.091304 4.761689 4.401844 47 H 4.914024 6.919899 6.017140 4.919065 4.847756 48 H 3.562817 5.182999 4.587414 4.429183 4.751737 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773574 1.771991 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327634 0.0729497 0.0654665 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5772923463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5348418504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000029 -0.000021 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3664 3569. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3672 3562. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002930 0.000002151 -0.000002643 2 9 -0.000000646 0.000000206 0.000000285 3 9 0.000000581 0.000001248 -0.000000169 4 8 0.000001553 0.000002253 -0.000001531 5 7 0.000007653 0.000004006 0.000003872 6 7 -0.000003435 0.000003005 -0.000002968 7 7 0.000000486 0.000002921 -0.000002276 8 7 -0.000004651 0.000003151 0.000001194 9 7 0.000004562 -0.000005134 0.000003611 10 6 -0.000000809 -0.000004689 0.000002113 11 6 -0.000001058 -0.000003660 0.000002685 12 6 0.000004010 -0.000001127 -0.000000231 13 6 -0.000005216 -0.000004776 0.000003527 14 6 -0.000002223 0.000000234 -0.000000077 15 6 -0.000000399 0.000000991 0.000001665 16 6 0.000003595 -0.000003224 -0.000000666 17 6 0.000000955 0.000000022 -0.000000366 18 6 0.000004289 -0.000000902 -0.000002631 19 6 -0.000003726 0.000000029 -0.000004997 20 6 -0.000000628 -0.000001286 0.000002201 21 6 -0.000000408 -0.000002290 -0.000002800 22 6 -0.000001507 -0.000000271 -0.000001405 23 6 0.000000720 -0.000001338 -0.000003208 24 6 0.000000145 -0.000001322 -0.000000381 25 6 -0.000000642 0.000000602 -0.000000088 26 6 0.000002808 -0.000000991 0.000003067 27 6 0.000001829 0.000000652 0.000000572 28 6 -0.000001441 0.000000412 0.000000257 29 6 0.000000833 -0.000000101 -0.000001104 30 6 -0.000001118 0.000001992 0.000001187 31 6 -0.000001477 0.000005122 0.000000103 32 1 0.000002243 -0.000000375 0.000000780 33 1 0.000001067 -0.000000018 0.000001400 34 1 -0.000000021 -0.000001563 -0.000001529 35 1 -0.000001715 0.000000189 0.000000174 36 1 0.000000307 0.000000326 -0.000001030 37 1 0.000000654 -0.000000636 0.000000129 38 1 -0.000000057 -0.000000869 0.000000392 39 1 -0.000000095 -0.000001242 -0.000001227 40 1 -0.000000381 -0.000000994 -0.000000279 41 1 -0.000000284 0.000000229 -0.000000212 42 1 -0.000000225 0.000000975 0.000000518 43 1 0.000000405 0.000001324 0.000001074 44 1 -0.000001930 0.000000602 0.000001009 45 1 -0.000000207 0.000001168 0.000000573 46 1 -0.000000634 0.000000753 0.000000177 47 1 -0.000000797 0.000000624 0.000000334 48 1 -0.000000040 0.000001620 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007653 RMS 0.000002090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007438 RMS 0.000001236 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 DE= 1.23D-09 DEPred=-3.27D-11 R=-3.76D+01 Trust test=-3.76D+01 RLast= 3.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00192 0.00303 0.00432 0.00511 Eigenvalues --- 0.00738 0.00752 0.00850 0.01356 0.01545 Eigenvalues --- 0.01570 0.01600 0.01813 0.01861 0.01873 Eigenvalues --- 0.01914 0.02033 0.02061 0.02107 0.02125 Eigenvalues --- 0.02182 0.02185 0.02233 0.02268 0.02294 Eigenvalues --- 0.02349 0.02437 0.02467 0.02540 0.02635 Eigenvalues --- 0.02779 0.03019 0.03302 0.04046 0.04211 Eigenvalues --- 0.04533 0.04570 0.04898 0.05223 0.05330 Eigenvalues --- 0.05429 0.05556 0.06142 0.06559 0.07092 Eigenvalues --- 0.07631 0.07859 0.08207 0.08703 0.11026 Eigenvalues --- 0.11393 0.12215 0.12931 0.13596 0.13882 Eigenvalues --- 0.14482 0.14935 0.15108 0.15307 0.15467 Eigenvalues --- 0.15599 0.15805 0.16026 0.16221 0.16626 Eigenvalues --- 0.17161 0.17855 0.18226 0.19087 0.19348 Eigenvalues --- 0.20880 0.21004 0.21151 0.21538 0.22016 Eigenvalues --- 0.22128 0.22412 0.23000 0.23426 0.23532 Eigenvalues --- 0.24326 0.24540 0.25076 0.25943 0.27195 Eigenvalues --- 0.27723 0.28424 0.29052 0.29244 0.31102 Eigenvalues --- 0.31788 0.32363 0.32467 0.33387 0.33876 Eigenvalues --- 0.34346 0.34464 0.34843 0.35021 0.35057 Eigenvalues --- 0.35382 0.35513 0.35599 0.35624 0.35686 Eigenvalues --- 0.36082 0.36239 0.36361 0.36553 0.36900 Eigenvalues --- 0.37500 0.37561 0.38321 0.38900 0.39644 Eigenvalues --- 0.41302 0.43021 0.43951 0.44690 0.45084 Eigenvalues --- 0.45123 0.46180 0.46929 0.47726 0.47893 Eigenvalues --- 0.48101 0.49064 0.49203 0.49566 0.51074 Eigenvalues --- 0.51650 0.52584 0.53021 0.54860 0.57749 Eigenvalues --- 0.60189 0.65471 1.27192 Eigenvalue 1 is 3.89D-07 Eigenvector: D19 D30 D31 D33 D34 1 0.25049 0.25017 0.24436 0.24297 0.23716 D32 D18 D17 D35 D36 1 0.23655 0.23202 0.23052 0.22935 0.21998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 165 164 163 162 161 RFO step: Lambda=-7.11107264D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01433 0.47555 0.08339 0.02178 0.40495 Iteration 1 RMS(Cart)= 0.00004613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24820 0.00000 0.00001 0.00000 0.00001 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55478 -0.00001 -0.00001 0.00000 -0.00001 2.55477 R8 2.54331 0.00000 -0.00001 0.00000 -0.00001 2.54331 R9 2.73140 0.00000 0.00001 0.00000 0.00001 2.73141 R10 2.49398 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00001 0.00000 0.00001 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46043 0.00000 -0.00001 0.00000 -0.00001 2.46042 R14 2.60681 0.00000 -0.00001 0.00000 -0.00001 2.60680 R15 2.19098 0.00001 0.00001 0.00000 0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00001 0.00000 0.00001 2.93602 R19 2.06135 0.00000 0.00001 0.00000 0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84637 -0.00001 -0.00001 0.00000 -0.00001 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 -0.00001 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64414 0.00000 0.00001 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00001 0.00000 0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 -0.00001 0.00000 -0.00001 1.56240 A2 1.86624 0.00000 0.00000 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0.00001 -0.02554 D106 3.10524 0.00000 0.00004 0.00000 0.00004 3.10528 D107 -3.13266 0.00000 -0.00001 0.00000 -0.00001 -3.13267 D108 -0.00187 0.00000 0.00002 0.00000 0.00002 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00826 0.00000 -0.00002 0.00000 -0.00002 0.00824 D112 -3.13149 0.00000 -0.00002 0.00000 -0.00002 -3.13151 D113 -3.14113 0.00000 0.00002 0.00000 0.00002 -3.14111 D114 -0.00089 0.00000 0.00002 0.00000 0.00002 -0.00087 D115 -0.00138 0.00000 0.00002 0.00000 0.00002 -0.00136 D116 3.13886 0.00000 0.00001 0.00000 0.00001 3.13887 D117 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00039 D118 3.14131 0.00000 -0.00001 0.00000 -0.00001 3.14130 D119 -3.13982 0.00000 -0.00001 0.00000 -0.00001 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13223 0.00000 0.00003 0.00000 0.00003 3.13226 D122 0.00124 0.00000 0.00000 0.00000 -0.00001 0.00124 D123 -0.00869 0.00000 0.00002 0.00000 0.00002 -0.00867 D124 -3.13968 0.00000 -0.00001 0.00000 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.185519D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989294 7.925896 6.668444 2 9 0 -2.028047 10.802628 2.837283 3 9 0 2.391033 9.503372 -0.018439 4 8 0 1.075303 8.397779 4.446907 5 7 0 1.120164 11.156029 5.091846 6 7 0 2.129802 10.893202 5.951645 7 7 0 2.734181 12.507196 4.485909 8 7 0 -0.506313 7.357946 6.483816 9 7 0 3.780782 4.283941 11.991868 10 6 0 3.069089 11.727969 5.548345 11 6 0 1.502080 12.113188 4.226209 12 6 0 -0.106712 10.393181 5.136842 13 6 0 -0.065838 9.168218 4.182016 14 6 0 -1.361377 8.310768 4.364325 15 6 0 -1.360483 7.093228 3.428866 16 6 0 -1.492531 7.854226 5.793690 17 6 0 -2.206033 7.240174 8.036226 18 6 0 -0.887203 7.011794 7.763665 19 6 0 2.993726 4.748864 11.278676 20 6 0 0.112502 6.436678 8.682813 21 6 0 -0.104931 6.412591 10.065316 22 6 0 0.834151 5.857628 10.919687 23 6 0 2.016737 5.323085 10.396638 24 6 0 2.249663 5.351361 9.017811 25 6 0 1.301618 5.905131 8.171598 26 6 0 0.050721 9.656782 2.740815 27 6 0 1.176459 9.341427 1.982410 28 6 0 1.295297 9.822029 0.688307 29 6 0 0.327043 10.619311 0.100340 30 6 0 -0.801625 10.940792 0.845922 31 6 0 -0.918365 10.458477 2.138017 32 1 0 4.028811 11.781347 6.041953 33 1 0 0.858200 12.485153 3.442142 34 1 0 0.938893 7.978437 5.313662 35 1 0 -2.220437 8.942567 4.126742 36 1 0 -2.753942 7.027352 8.941875 37 1 0 -1.006090 6.846858 10.484567 38 1 0 0.661347 5.844220 11.989702 39 1 0 3.168050 4.938969 8.615845 40 1 0 1.476390 5.924444 7.102374 41 1 0 1.956654 8.728643 2.413363 42 1 0 0.456213 10.978458 -0.913361 43 1 0 -1.590921 11.560794 0.437834 44 1 0 -0.943675 11.046084 4.885637 45 1 0 -0.221429 10.056403 6.167726 46 1 0 -0.473977 6.482381 3.610607 47 1 0 -2.250598 6.482306 3.596834 48 1 0 -1.354450 7.413702 2.384647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886448 0.000000 3 F 8.726440 5.419546 0.000000 4 O 4.656056 4.243227 4.784642 0.000000 5 N 5.459585 3.888339 5.519185 2.833002 0.000000 6 N 5.960189 5.195687 6.135289 3.098925 1.351924 7 N 7.649179 5.319994 5.424930 4.431783 2.190402 8 N 2.553792 5.242014 7.434836 2.780605 4.359867 9 N 9.350755 12.650779 13.168954 9.009424 10.095285 10 C 7.239779 5.846957 6.033049 4.034664 2.081782 11 C 6.608356 4.013537 5.061464 3.746345 1.345861 12 C 4.091770 3.024426 5.797190 2.419669 1.445402 13 C 4.033892 2.886151 4.877742 1.402122 2.487123 14 C 2.847315 2.997612 5.891647 2.439631 3.844846 15 C 3.720379 3.815135 5.636185 2.944710 5.042366 16 C 1.735117 4.209536 7.182103 2.950093 4.268567 17 C 1.718879 6.304900 9.546346 4.999043 5.921729 18 C 2.540449 6.319904 8.804313 4.095518 5.323797 19 C 8.194163 11.537910 12.271650 7.979222 9.101585 20 C 3.987053 7.603531 9.503057 4.766110 6.015205 21 C 4.706207 8.672673 10.838121 6.074573 6.981150 22 C 6.080259 9.898003 11.634343 6.957543 7.881534 23 C 6.762722 10.174945 11.228923 6.763086 7.935231 24 C 6.292410 9.285151 9.945501 5.617201 7.098107 25 C 4.975429 7.970387 9.011708 4.487520 6.090133 26 C 5.259651 2.375615 3.621336 2.354911 2.986435 27 C 6.427763 3.624193 2.346234 2.640918 3.600631 28 C 7.597044 4.077289 1.342263 4.025414 4.604496 29 C 7.835341 3.615372 2.349358 4.938395 5.082543 30 C 6.912109 2.342801 3.606434 4.791333 4.665563 31 C 5.588156 1.356026 4.063822 3.681327 3.656130 32 H 8.031862 6.921946 6.678311 4.766121 3.123132 33 H 6.782261 3.395168 4.818321 4.214654 2.134648 34 H 4.155581 4.786569 5.732838 0.972481 3.190478 35 H 2.843416 2.271463 6.225968 3.355772 4.121948 36 H 2.455862 7.214268 10.624908 6.061842 6.846706 37 H 4.433985 8.670263 11.353883 6.571978 7.222974 38 H 6.780586 10.751066 12.671885 7.974069 8.718155 39 H 7.115265 9.735178 9.797367 5.807151 7.433991 40 H 4.912885 7.366733 8.021925 3.650995 5.615923 41 H 6.573623 4.512091 2.588928 2.240882 3.710282 42 H 8.869804 4.502199 2.592353 5.981275 6.044409 43 H 7.347682 2.554066 4.505233 5.760736 5.401264 44 H 4.135037 2.330426 6.127822 3.358910 2.077028 45 H 3.528577 3.861680 6.737911 2.719148 2.041217 46 H 4.214371 4.655931 5.523101 2.601618 5.155418 47 H 3.473385 4.392223 6.613756 3.931066 5.953216 48 H 4.613672 3.484743 4.916319 3.335420 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441885 6.403687 0.000000 9 N 9.104524 11.182876 7.626751 0.000000 10 C 1.319753 1.359458 5.723261 9.871123 0.000000 11 C 2.204434 1.319379 5.634071 11.260331 2.086134 12 C 2.432266 3.600478 3.344648 9.971299 3.469395 13 C 3.305751 4.368206 2.961315 9.982306 4.271644 14 C 4.623513 5.865013 2.476135 10.041740 5.719108 15 C 5.743370 6.869837 3.183143 10.375438 6.752342 16 C 4.730921 6.420710 1.301997 8.886630 5.989529 17 C 6.040658 8.046862 2.304972 7.760694 7.359129 18 C 5.239376 7.352384 1.379460 6.863598 6.542339 19 C 8.177805 10.315074 6.484463 1.159420 9.030519 20 C 5.602623 7.831883 2.463179 5.388915 6.823787 21 C 6.480138 8.736964 3.725847 4.831307 7.663594 22 C 7.191464 9.445654 4.870806 3.508375 8.264816 23 C 7.127198 9.330750 5.081005 2.595464 8.101601 24 C 6.334646 8.484036 4.247695 3.511229 7.305463 25 C 5.522222 7.695700 2.868431 4.834147 6.626527 26 C 4.020042 4.286160 4.427753 11.329729 4.613305 27 C 4.367115 4.326211 5.198901 11.513032 4.689725 28 C 5.435673 4.868500 6.550224 12.830376 5.513521 29 C 6.128844 5.347115 7.216631 13.909482 6.199089 30 C 5.887609 5.310843 6.686542 13.767507 6.141242 31 C 4.901435 4.801139 5.354349 12.542140 5.398309 32 H 2.098379 2.150395 6.350518 9.574660 1.080539 33 H 3.232474 2.146914 6.115712 12.202426 3.146021 34 H 3.212653 4.941446 1.960329 8.143959 4.318774 35 H 5.104883 6.114231 3.317386 10.935157 6.144795 36 H 6.909213 8.944485 3.347115 7.715659 8.217027 37 H 6.837697 9.056100 4.064111 5.635126 8.049759 38 H 8.006666 10.246892 5.828342 3.487886 9.050238 39 H 6.605210 8.632651 4.888552 3.493141 7.450495 40 H 5.141952 7.194480 2.523619 5.648772 6.215513 41 H 4.151474 4.379207 4.951122 10.715904 4.479016 42 H 7.066574 6.056260 8.291730 14.913559 7.010173 43 H 6.685176 5.999091 7.442729 14.673224 6.918162 44 H 3.256687 3.977594 4.043244 10.887865 4.123885 45 H 2.505037 4.191721 2.731802 9.124672 3.742362 46 H 5.631648 6.881629 3.003829 9.653064 6.619995 47 H 6.647483 7.870055 3.484816 10.568205 7.721686 48 H 6.080330 6.861187 4.186363 11.334227 6.941872 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336640 1.553672 0.000000 14 C 4.762022 2.550963 1.564250 0.000000 15 C 5.833525 3.921583 2.559086 1.535411 0.000000 16 C 5.437227 2.966182 2.521809 1.506225 2.487759 17 C 7.211975 4.770223 4.811728 3.916947 4.686610 18 C 6.651803 4.352372 4.260635 3.669834 4.361319 19 C 10.305123 8.899053 8.902482 8.914164 9.277645 20 C 7.349490 5.317507 5.267854 4.932937 5.495880 21 C 8.317118 6.335215 6.496785 6.138649 6.788382 22 C 9.185903 7.409302 7.560833 7.335599 7.902881 23 C 9.189372 7.607914 7.598927 7.531712 7.942850 24 C 8.321095 6.784863 6.581402 6.591860 6.877758 25 C 7.358413 5.597832 5.332395 5.232013 5.567034 26 C 3.216638 2.511576 1.526218 2.538023 3.006114 27 C 3.580967 3.564149 2.532108 3.629930 3.685472 28 C 4.220062 4.699076 3.806069 4.780684 4.691502 29 C 4.542596 5.060201 4.349725 5.134365 5.134208 30 C 4.255339 4.381185 3.848757 4.428263 4.667726 31 C 3.599606 3.107410 2.563105 3.124959 3.631344 32 H 3.129124 4.455197 5.201342 6.626725 7.605996 33 H 1.080602 2.859967 3.521834 4.816890 5.830573 34 H 4.312296 2.637336 1.925015 2.510562 3.102125 35 H 4.890793 2.755434 2.167088 1.092521 2.155598 36 H 8.137379 5.728429 5.870729 4.953822 5.686768 37 H 8.555243 6.479464 6.781957 6.302906 7.068890 38 H 10.013921 8.261032 8.516908 8.265690 8.884578 39 H 8.574017 7.250927 6.928449 7.068249 7.214790 40 H 6.824480 5.132166 4.629149 4.609161 4.786289 41 H 3.866289 3.800724 2.722468 3.871718 3.835261 42 H 5.366249 6.104457 5.432529 6.186613 6.103305 43 H 4.921746 5.064275 4.697787 5.102225 5.381312 44 H 2.748685 1.090823 2.189077 2.815705 4.233317 45 H 3.312149 1.090551 2.180854 2.756624 4.192755 46 H 5.999145 4.214099 2.776113 2.167618 1.091814 47 H 6.795993 4.718348 3.511372 2.173253 1.092585 48 H 5.799679 4.243669 2.823010 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614952 5.704188 0.000000 20 C 3.596193 2.537574 1.474789 4.229500 0.000000 21 C 4.717047 3.035906 2.503715 3.720471 1.399704 22 C 5.972914 4.412312 3.775664 2.453975 2.420679 23 C 6.317339 5.203706 4.268156 1.436046 2.793456 24 C 5.537446 4.938050 3.764286 2.455227 2.420246 25 C 4.154599 3.755566 2.486373 3.722111 1.399242 26 C 3.866637 6.242941 5.753667 10.278327 6.758715 27 C 4.884786 7.246048 6.565729 10.526854 7.380038 28 C 6.140780 8.539157 7.919686 11.864973 8.761948 29 C 6.585650 8.989624 8.556584 12.904594 9.549832 30 C 5.872363 8.207765 7.956099 12.711688 9.085127 31 C 4.525012 6.841377 6.597614 11.465417 7.750607 32 H 6.780054 7.966973 7.062586 8.828957 7.132820 33 H 5.700982 7.616097 7.188856 11.217036 8.037708 34 H 2.481467 4.224683 3.204924 7.087586 3.796198 35 H 2.119682 4.264085 4.328118 9.794121 5.699111 36 H 3.490837 1.079674 2.207518 6.609678 2.938113 37 H 4.822421 2.754802 2.728488 4.585926 2.160050 38 H 6.860749 5.079422 4.649799 2.673080 3.404079 39 H 6.179345 5.874714 4.633345 2.675293 3.403526 40 H 3.775077 4.020380 2.684438 4.596280 2.149502 41 H 4.907963 7.152628 6.297684 9.772816 6.925316 42 H 7.651337 10.057705 9.634831 13.924531 10.622262 43 H 6.514102 8.762516 8.651960 13.599457 9.855856 44 H 3.363593 5.099481 4.955979 9.799441 6.064708 45 H 2.570055 3.919323 3.501416 8.039216 4.420360 46 H 2.772231 4.812523 4.207009 8.592399 5.106204 47 H 2.698704 4.503837 4.416071 9.461419 5.608342 48 H 3.440160 5.718011 5.414211 10.252402 6.540139 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012323 9.052143 9.014309 7.922921 6.718113 27 C 8.692146 9.598383 9.362284 8.158999 7.080243 28 C 10.075376 10.982271 10.724396 9.501491 8.446407 29 C 10.825148 11.831698 11.701232 10.534185 9.397793 30 C 10.295009 11.401538 11.433196 10.360109 9.134936 31 C 8.937166 10.067615 10.158341 9.135130 7.878159 32 H 7.880280 8.311955 8.044929 7.305192 6.819303 33 H 9.037149 9.991915 10.049997 9.160526 8.115483 34 H 5.110739 5.994692 5.835177 4.726560 3.549362 35 H 6.792850 8.061729 8.388438 7.536651 6.163745 36 H 2.942331 4.260800 5.270697 5.277383 4.277882 37 H 1.084641 2.134103 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256307 9.047668 8.679523 7.423653 6.446594 42 H 11.903502 12.899100 12.741057 11.554603 10.439820 43 H 11.018192 12.176877 12.292355 11.266017 10.008218 44 H 7.000130 8.154171 8.478672 7.726716 6.501406 45 H 5.336866 6.428460 6.730333 6.030480 4.854712 46 H 6.465627 7.451454 7.321054 6.159162 4.928346 47 H 6.815423 7.970576 8.111182 7.135711 5.820639 48 H 7.845775 8.947528 8.940222 7.825710 6.543645 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384112 32 H 5.588961 5.528925 6.322385 7.096209 7.144115 33 H 3.023832 3.480678 3.855760 3.864083 3.446799 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754824 4.036849 4.995665 5.051043 4.095083 36 H 7.296107 8.320886 9.608743 10.028329 9.201685 37 H 8.305313 9.125408 10.493557 11.128379 10.474043 38 H 10.022495 10.613279 11.997766 12.816793 12.340955 39 H 8.154231 8.206737 9.497228 10.623156 10.590180 40 H 5.914903 6.162772 7.507611 8.508305 8.336444 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742124 3.978637 4.912116 4.969500 4.043583 45 H 3.460850 4.470140 5.690292 6.118077 5.425898 46 H 3.332967 3.680911 4.777386 5.484323 5.256260 47 H 4.013245 4.746120 5.673328 5.998709 5.435544 48 H 2.670725 3.206777 3.962168 4.280352 3.887629 31 32 33 34 35 31 C 0.000000 32 H 6.439352 0.000000 33 H 2.994050 4.160185 0.000000 34 H 4.436748 4.953800 4.880532 0.000000 35 H 2.819291 7.125995 4.743057 3.509942 0.000000 36 H 7.838013 8.775862 8.548814 5.263604 5.209432 37 H 9.094855 8.332841 9.212041 5.639299 6.803571 38 H 10.992841 9.053453 10.825965 7.014373 8.929198 39 H 9.440658 7.360976 9.436498 5.011179 8.075682 40 H 7.137027 6.476315 7.538060 2.776199 5.624054 41 H 3.366582 5.174892 4.046771 3.163919 4.519902 42 H 3.386850 7.860310 4.626243 6.928847 6.059038 43 H 2.134960 7.939533 3.984783 6.557968 4.567214 44 H 2.809864 5.157839 2.720543 3.624600 2.575039 45 H 4.109251 4.588659 3.806998 2.528580 3.066314 46 H 4.263255 7.366518 6.151125 2.671101 3.060888 47 H 4.439924 8.572597 6.761858 3.919025 2.516862 48 H 3.085718 7.837839 5.633270 3.762642 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338261 0.000000 38 H 4.727923 2.459890 0.000000 39 H 6.287895 4.955361 4.299529 0.000000 40 H 4.742982 4.295670 4.955472 2.474564 0.000000 41 H 8.228340 8.801324 10.084840 7.368846 5.484616 42 H 11.092430 12.211520 13.888539 11.603243 9.530783 43 H 9.706875 11.113059 13.084250 11.548863 9.251645 44 H 5.990019 6.998958 8.950040 8.253338 6.082913 45 H 4.825419 5.436174 7.239971 6.608326 4.563905 46 H 5.823886 6.904152 8.479708 6.379568 4.038275 47 H 5.396285 7.008749 8.906560 7.545469 5.146888 48 H 6.716031 8.127199 9.939004 8.087344 5.699868 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460334 5.965956 4.524026 0.000000 45 H 4.538968 7.172948 6.080326 1.773376 0.000000 46 H 3.519524 6.445638 6.091332 4.761691 4.401848 47 H 4.914021 6.919831 6.017100 4.919057 4.847801 48 H 3.562767 5.182938 4.587415 4.429208 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327628 0.0729500 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5810289335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5385781513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000047 0.000024 -0.000022 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 6.77D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 3636 725. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2933 902. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000078 0.000000293 0.000000118 2 9 0.000000171 0.000001000 0.000000706 3 9 -0.000000297 0.000000855 0.000000067 4 8 -0.000000210 0.000000061 0.000000000 5 7 0.000000272 -0.000000119 0.000000572 6 7 0.000000607 -0.000000548 0.000000275 7 7 0.000000702 -0.000000173 0.000000744 8 7 -0.000000248 -0.000000104 -0.000000182 9 7 -0.000000303 -0.000001970 -0.000001360 10 6 0.000000487 -0.000000405 0.000000493 11 6 0.000000447 0.000000099 0.000000671 12 6 0.000000341 0.000000212 0.000000425 13 6 0.000000086 0.000000460 0.000000283 14 6 -0.000000275 0.000000649 -0.000000051 15 6 -0.000000553 0.000000734 -0.000000225 16 6 0.000000102 0.000000221 0.000000320 17 6 -0.000000013 -0.000000192 -0.000000066 18 6 0.000000105 -0.000000170 -0.000000464 19 6 -0.000000026 -0.000001880 -0.000000880 20 6 -0.000000151 -0.000000662 -0.000000488 21 6 0.000000019 -0.000000947 -0.000000445 22 6 0.000000034 -0.000001253 -0.000000564 23 6 -0.000000107 -0.000001376 -0.000000961 24 6 -0.000000370 -0.000001052 -0.000000937 25 6 -0.000000137 -0.000000828 -0.000000618 26 6 -0.000000013 0.000000700 0.000000208 27 6 -0.000000208 0.000000643 0.000000092 28 6 -0.000000116 0.000000824 0.000000199 29 6 -0.000000258 0.000001248 0.000000549 30 6 0.000000091 0.000001236 0.000000561 31 6 0.000000058 0.000000888 0.000000514 32 1 0.000000592 -0.000000774 0.000000401 33 1 0.000000568 0.000000353 0.000000853 34 1 -0.000000043 -0.000000078 -0.000000168 35 1 0.000000024 0.000000647 0.000000311 36 1 -0.000000020 -0.000000288 0.000000000 37 1 0.000000139 -0.000000883 -0.000000259 38 1 0.000000090 -0.000001522 -0.000000629 39 1 -0.000000366 -0.000001208 -0.000001023 40 1 -0.000000354 -0.000000574 -0.000000656 41 1 -0.000000238 0.000000384 -0.000000089 42 1 -0.000000102 0.000001393 0.000000509 43 1 0.000000113 0.000001464 0.000000865 44 1 0.000000435 0.000000288 0.000000674 45 1 0.000000358 -0.000000048 0.000000318 46 1 -0.000000434 0.000000523 -0.000000390 47 1 -0.000000469 0.000000895 -0.000000230 48 1 -0.000000452 0.000000982 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000199 RMS 0.000000045 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 166 DE= -1.30D-09 DEPred=-1.19D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00010 0.00072 0.00254 0.00294 Eigenvalues --- 0.00344 0.00383 0.00573 0.00752 0.00919 Eigenvalues --- 0.01287 0.01465 0.01583 0.01716 0.01743 Eigenvalues --- 0.01875 0.01905 0.01924 0.01994 0.02064 Eigenvalues --- 0.02100 0.02140 0.02161 0.02194 0.02237 Eigenvalues --- 0.02260 0.02311 0.02361 0.02477 0.02513 Eigenvalues --- 0.02766 0.02998 0.03362 0.03587 0.03818 Eigenvalues --- 0.04004 0.04212 0.04367 0.04822 0.05061 Eigenvalues --- 0.05278 0.05354 0.05512 0.06292 0.06622 Eigenvalues --- 0.06923 0.07363 0.07518 0.08322 0.09973 Eigenvalues --- 0.10470 0.10670 0.11210 0.12235 0.12681 Eigenvalues --- 0.13132 0.14057 0.14652 0.14878 0.15106 Eigenvalues --- 0.15266 0.15619 0.15797 0.15875 0.16013 Eigenvalues --- 0.16180 0.16396 0.17070 0.17749 0.18728 Eigenvalues --- 0.19214 0.19909 0.20916 0.21169 0.21580 Eigenvalues --- 0.21842 0.22152 0.22656 0.23212 0.23608 Eigenvalues --- 0.23822 0.24307 0.24693 0.25127 0.25508 Eigenvalues --- 0.26451 0.26672 0.27510 0.28917 0.29073 Eigenvalues --- 0.30642 0.31076 0.31308 0.32238 0.33086 Eigenvalues --- 0.33396 0.34088 0.34402 0.34642 0.34822 Eigenvalues --- 0.34940 0.35285 0.35470 0.35552 0.35574 Eigenvalues --- 0.35693 0.35837 0.36079 0.36328 0.36763 Eigenvalues --- 0.36936 0.37391 0.38213 0.38529 0.40504 Eigenvalues --- 0.41594 0.42208 0.42686 0.44216 0.44424 Eigenvalues --- 0.44968 0.45717 0.45996 0.47016 0.47687 Eigenvalues --- 0.47985 0.48659 0.49163 0.49622 0.51489 Eigenvalues --- 0.52105 0.52956 0.54096 0.56180 0.58387 Eigenvalues --- 0.62673 0.64589 1.26812 Eigenvalue 1 is 6.73D-13 Eigenvector: D76 D74 D75 D43 D40 1 -0.22274 -0.20451 -0.20278 0.20189 0.20183 D46 D66 D68 D73 D77 1 0.19263 0.19192 0.18977 -0.18456 -0.15570 Eigenvalue 2 is 9.66D-05 Eigenvector: D5 D7 D6 D16 D14 1 0.29096 0.24663 0.23792 0.20807 0.20269 D58 D19 D17 D57 D15 1 -0.19382 0.18013 0.17475 -0.17448 0.17296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 166 165 164 163 162 RFO step: Lambda=-1.42430020D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.89987 0.01422 -0.20345 0.20905 0.08031 Iteration 1 RMS(Cart)= 0.00022887 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 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00001 0.00001 3.24822 R3 2.56252 0.00000 0.00000 0.00001 0.00001 2.56253 R4 2.53651 0.00000 0.00000 -0.00001 -0.00001 2.53650 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00001 0.00001 1.83773 R7 2.55477 0.00000 0.00000 -0.00003 -0.00002 2.55474 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 -0.00002 -0.00002 2.73140 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49398 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00003 0.00003 2.49329 R13 2.46042 0.00000 0.00000 0.00001 0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 -0.00001 -0.00001 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00002 0.00002 2.93604 R19 2.06136 0.00000 0.00000 -0.00001 -0.00001 2.06134 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00002 0.00002 2.95603 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00004 0.00004 2.90155 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06456 0.00000 0.00000 0.00001 0.00001 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06322 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 -0.00001 -0.00001 2.06415 R29 2.58123 0.00000 0.00000 -0.00002 -0.00002 2.58121 R30 2.04029 0.00000 0.00000 -0.00001 -0.00001 2.04028 R31 2.78695 0.00000 0.00000 -0.00001 -0.00001 2.78694 R32 2.71373 0.00000 0.00000 -0.00001 -0.00001 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 -0.00001 -0.00001 2.61834 R36 2.04967 0.00000 0.00000 -0.00001 -0.00001 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 -0.00001 -0.00001 2.04838 R39 2.64306 0.00000 0.00000 -0.00001 -0.00001 2.64305 R40 2.61952 0.00000 0.00000 -0.00001 -0.00001 2.61951 R41 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00001 0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 -0.00001 -0.00001 2.61771 R48 2.62742 0.00000 0.00000 -0.00001 -0.00001 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 -0.00001 -0.00001 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56240 0.00000 0.00000 -0.00001 -0.00001 1.56240 A2 1.86624 0.00000 0.00000 0.00002 0.00001 1.86625 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 -0.00003 -0.00003 2.10770 A5 2.26041 0.00000 0.00000 0.00002 0.00002 2.26043 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 -0.00003 -0.00003 1.78512 A8 1.95873 0.00000 0.00000 -0.00001 -0.00001 1.95872 A9 2.01091 0.00000 0.00000 0.00002 0.00002 2.01093 A10 2.12208 0.00000 0.00000 -0.00003 -0.00003 2.12206 A11 2.15017 0.00000 0.00000 0.00001 0.00001 2.15018 A12 1.92920 0.00000 0.00000 0.00001 0.00001 1.92921 A13 2.14409 0.00000 0.00000 -0.00002 -0.00002 2.14407 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20990 A15 1.95482 0.00000 0.00000 -0.00005 -0.00005 1.95477 A16 1.90520 0.00000 0.00000 -0.00003 -0.00003 1.90518 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00008 0.00008 1.92906 A19 1.91795 0.00000 0.00000 0.00001 0.00001 1.91796 A20 1.89844 0.00000 0.00000 -0.00003 -0.00003 1.89842 A21 1.91616 0.00000 0.00000 -0.00003 -0.00003 1.91612 A22 1.92926 0.00000 0.00000 0.00002 0.00002 1.92929 A23 1.86726 0.00000 0.00000 0.00001 0.00001 1.86727 A24 1.91640 0.00000 0.00000 0.00003 0.00003 1.91643 A25 1.90705 0.00000 0.00000 0.00002 0.00002 1.90707 A26 1.92706 0.00000 0.00000 -0.00006 -0.00006 1.92701 A27 1.94248 0.00000 0.00000 0.00003 0.00003 1.94250 A28 1.92716 0.00000 0.00000 0.00001 0.00001 1.92716 A29 1.88483 0.00000 0.00000 -0.00003 -0.00003 1.88480 A30 1.91544 0.00000 0.00000 0.00002 0.00003 1.91547 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 -0.00003 -0.00004 1.88930 A33 1.92060 0.00000 0.00000 -0.00001 -0.00001 1.92058 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 -0.00001 -0.00001 1.92813 A36 1.89976 0.00000 0.00000 -0.00001 -0.00001 1.89976 A37 1.89525 0.00000 0.00000 0.00002 0.00002 1.89527 A38 1.89180 0.00000 0.00000 0.00002 0.00002 1.89181 A39 1.98442 0.00000 0.00000 0.00001 0.00001 1.98443 A40 2.14244 0.00000 0.00000 -0.00003 -0.00003 2.14241 A41 2.15625 0.00000 0.00000 0.00002 0.00002 2.15627 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00001 0.00001 2.11166 A44 2.24516 0.00000 0.00000 -0.00001 -0.00001 2.24515 A45 1.99300 0.00000 0.00000 0.00001 0.00001 1.99301 A46 2.08165 0.00000 0.00000 -0.00001 -0.00001 2.08164 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 -0.00001 -0.00001 2.09035 A50 2.07869 0.00000 0.00000 0.00001 0.00001 2.07870 A51 2.10674 0.00000 0.00000 -0.00001 -0.00001 2.10673 A52 2.09897 0.00000 0.00000 -0.00002 -0.00002 2.09895 A53 2.07730 0.00000 0.00000 0.00003 0.00003 2.07733 A54 2.08902 0.00000 0.00000 -0.00001 -0.00001 2.08901 A55 2.10087 0.00000 0.00000 0.00002 0.00002 2.10088 A56 2.09326 0.00000 0.00000 -0.00001 -0.00001 2.09325 A57 2.09227 0.00000 0.00000 -0.00002 -0.00001 2.09225 A58 2.09473 0.00000 0.00000 -0.00001 -0.00001 2.09472 A59 2.09618 0.00000 0.00000 0.00003 0.00003 2.09621 A60 2.08977 0.00000 0.00000 -0.00002 -0.00002 2.08974 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09320 A62 2.10022 0.00000 0.00000 0.00002 0.00002 2.10024 A63 2.10591 0.00000 0.00000 0.00001 0.00001 2.10592 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09344 A66 2.09806 0.00000 0.00000 -0.00001 -0.00001 2.09805 A67 2.14013 0.00000 0.00000 0.00002 0.00002 2.14014 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00001 0.00001 2.09336 A70 2.08756 0.00000 0.00000 -0.00001 -0.00001 2.08755 A71 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A72 2.07082 0.00000 0.00000 -0.00001 -0.00001 2.07081 A73 2.07573 0.00000 0.00000 0.00002 0.00002 2.07575 A74 2.13663 0.00000 0.00000 -0.00001 -0.00001 2.13662 A75 2.06336 0.00000 0.00000 0.00002 0.00002 2.06337 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 -0.00001 -0.00001 2.11997 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08115 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08239 0.00000 0.00000 0.00001 0.00001 2.08240 A81 2.08474 0.00000 0.00000 -0.00001 -0.00001 2.08472 A82 2.05102 0.00000 0.00000 0.00001 0.00001 2.05103 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00000 0.00003 0.00003 3.14027 A85 3.14358 0.00000 0.00000 0.00004 0.00003 3.14361 D1 -0.00050 0.00000 0.00000 0.00004 0.00004 -0.00046 D2 3.12893 0.00000 0.00000 0.00011 0.00011 3.12905 D3 0.00835 0.00000 0.00000 -0.00004 -0.00004 0.00831 D4 -3.11072 0.00000 0.00000 -0.00006 -0.00006 -3.11079 D5 1.21919 0.00000 0.00000 0.00002 0.00002 1.21922 D6 -0.89758 0.00000 0.00000 -0.00001 -0.00001 -0.89759 D7 -2.99647 0.00000 0.00000 0.00004 0.00004 -2.99643 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.08282 0.00000 0.00001 -0.00001 0.00000 3.08282 D10 -0.00808 0.00000 0.00000 0.00001 0.00001 -0.00807 D11 3.13788 0.00000 0.00000 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0.30441 0.00000 -0.00001 0.00006 0.00005 0.30446 D68 -2.85054 0.00000 -0.00001 0.00014 0.00013 -2.85041 D69 -0.01444 0.00000 0.00000 0.00003 0.00003 -0.01441 D70 3.13940 0.00000 0.00000 0.00005 0.00005 3.13945 D71 3.10243 0.00000 0.00000 0.00006 0.00006 3.10249 D72 -0.02691 0.00000 0.00000 0.00007 0.00008 -0.02683 D73 2.83036 0.00000 0.00002 -0.00015 -0.00013 2.83023 D74 -0.31029 0.00000 0.00002 -0.00016 -0.00014 -0.31043 D75 -0.32405 0.00000 0.00002 -0.00016 -0.00015 -0.32419 D76 2.81849 0.00000 0.00002 -0.00018 -0.00016 2.81833 D77 3.12989 0.00000 0.00000 -0.00011 -0.00011 3.12978 D78 -0.03199 0.00000 0.00000 -0.00005 -0.00005 -0.03204 D79 -0.01264 0.00000 0.00000 -0.00010 -0.00010 -0.01274 D80 3.10866 0.00000 0.00000 -0.00004 -0.00003 3.10863 D81 -3.13349 0.00000 0.00000 0.00006 0.00006 -3.13343 D82 0.00278 0.00000 0.00000 0.00011 0.00011 0.00289 D83 0.00903 0.00000 0.00000 0.00005 0.00005 0.00908 D84 -3.13789 0.00000 0.00000 0.00009 0.00009 -3.13779 D85 0.00728 0.00000 0.00000 0.00006 0.00006 0.00734 D86 3.13877 0.00000 0.00000 0.00007 0.00007 3.13884 D87 -3.11428 0.00000 0.00000 0.00000 -0.00001 -3.11428 D88 0.01722 0.00000 0.00000 0.00001 0.00001 0.01723 D89 3.13984 0.00000 0.00000 0.00009 0.00009 3.13993 D90 0.00181 0.00000 0.00000 0.00003 0.00003 0.00184 D91 0.00830 0.00000 0.00000 0.00008 0.00008 0.00838 D92 -3.12973 0.00000 0.00000 0.00002 0.00002 -3.12971 D93 3.13979 0.00000 0.00000 -0.00014 -0.00014 3.13965 D94 0.00055 0.00000 0.00000 -0.00010 -0.00010 0.00045 D95 -0.00536 0.00000 0.00000 -0.00008 -0.00008 -0.00544 D96 3.13858 0.00000 0.00000 -0.00004 -0.00004 3.13854 D97 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00009 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00286 0.00000 0.00000 -0.00004 -0.00004 0.00282 D101 -3.10716 0.00000 0.00000 -0.00009 -0.00009 -3.10725 D102 0.02516 0.00000 0.00000 -0.00005 -0.00005 0.02511 D103 0.00085 0.00000 0.00000 -0.00002 -0.00002 0.00083 D104 3.13316 0.00000 0.00000 0.00002 0.00002 3.13319 D105 -0.02554 0.00000 0.00000 0.00005 0.00005 -0.02549 D106 3.10528 0.00000 0.00000 0.00011 0.00011 3.10540 D107 -3.13267 0.00000 0.00000 -0.00002 -0.00002 -3.13269 D108 -0.00185 0.00000 0.00000 0.00004 0.00004 -0.00181 D109 3.14048 0.00000 0.00000 0.00002 0.00002 3.14050 D110 0.00073 0.00000 0.00000 -0.00001 -0.00001 0.00072 D111 0.00824 0.00000 0.00000 -0.00002 -0.00002 0.00822 D112 -3.13151 0.00000 0.00000 -0.00005 -0.00005 -3.13156 D113 -3.14111 0.00000 0.00000 -0.00001 -0.00001 -3.14112 D114 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00086 D115 -0.00136 0.00000 0.00000 0.00002 0.00002 -0.00134 D116 3.13887 0.00000 0.00000 0.00004 0.00004 3.13891 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 -0.00002 -0.00002 -3.13985 D120 0.00109 0.00000 0.00000 -0.00002 -0.00002 0.00106 D121 3.13226 0.00000 0.00000 0.00003 0.00003 3.13229 D122 0.00124 0.00000 0.00000 -0.00003 -0.00003 0.00121 D123 -0.00867 0.00000 0.00000 0.00003 0.00003 -0.00864 D124 -3.13969 0.00000 0.00000 -0.00003 -0.00003 -3.13972 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000815 0.000006 NO RMS Displacement 0.000229 0.000004 NO Predicted change in Energy=-8.934881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989272 7.925623 6.668190 2 9 0 -2.028044 10.802722 2.837524 3 9 0 2.390722 9.503466 -0.018697 4 8 0 1.075475 8.397798 4.446755 5 7 0 1.120249 11.155905 5.091933 6 7 0 2.129983 10.892879 5.951537 7 7 0 2.734224 12.507181 4.486060 8 7 0 -0.506219 7.357884 6.483768 9 7 0 3.780464 4.283836 11.992071 10 6 0 3.069230 11.727723 5.548294 11 6 0 1.502064 12.113242 4.226451 12 6 0 -0.106611 10.393048 5.136948 13 6 0 -0.065730 9.168181 4.181979 14 6 0 -1.361232 8.310635 4.364206 15 6 0 -1.360286 7.093131 3.428665 16 6 0 -1.492438 7.854048 5.793553 17 6 0 -2.206026 7.240089 8.036081 18 6 0 -0.887173 7.011787 7.763613 19 6 0 2.993502 4.748887 11.278867 20 6 0 0.112514 6.436784 8.682846 21 6 0 -0.104918 6.412900 10.065351 22 6 0 0.834098 5.857921 10.919777 23 6 0 2.016634 5.323224 10.396774 24 6 0 2.249616 5.351389 9.017961 25 6 0 1.301607 5.905128 8.171696 26 6 0 0.050712 9.656873 2.740810 27 6 0 1.176369 9.341527 1.982278 28 6 0 1.295074 9.822143 0.688166 29 6 0 0.326749 10.619422 0.100323 30 6 0 -0.801832 10.940910 0.846027 31 6 0 -0.918427 10.458601 2.138130 32 1 0 4.028996 11.780990 6.041830 33 1 0 0.858064 12.485381 3.442566 34 1 0 0.939129 7.978339 5.313469 35 1 0 -2.220308 8.942427 4.126642 36 1 0 -2.753950 7.027327 8.941728 37 1 0 -1.006049 6.847289 10.484526 38 1 0 0.661289 5.844600 11.989788 39 1 0 3.167989 4.938910 8.616060 40 1 0 1.476407 5.924367 7.102473 41 1 0 1.956588 8.728702 2.413135 42 1 0 0.455789 10.978556 -0.913401 43 1 0 -1.591165 11.560915 0.438022 44 1 0 -0.943580 11.046000 4.885917 45 1 0 -0.221247 10.056164 6.167804 46 1 0 -0.473726 6.482347 3.610346 47 1 0 -2.250341 6.482127 3.596647 48 1 0 -1.354322 7.413675 2.384470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886272 0.000000 3 F 8.726304 5.419553 0.000000 4 O 4.656167 4.243243 4.784625 0.000000 5 N 5.459622 3.888296 5.519347 2.832916 0.000000 6 N 5.960283 5.195613 6.135320 3.098675 1.351911 7 N 7.649234 5.319967 5.425231 4.431707 2.190421 8 N 2.553799 5.241942 7.434907 2.780756 4.359767 9 N 9.350703 12.650706 13.169452 9.009631 10.095245 10 C 7.239860 5.846888 6.033165 4.034458 2.081770 11 C 6.608355 4.013508 5.061810 3.746336 1.345859 12 C 4.091775 3.024415 5.797301 2.419652 1.445393 13 C 4.033894 2.886167 4.877729 1.402121 2.487088 14 C 2.847295 2.997649 5.891506 2.439662 3.844853 15 C 3.720371 3.815287 5.635963 2.944757 5.042385 16 C 1.735115 4.209472 7.182045 2.950205 4.268567 17 C 1.718883 6.304683 9.546330 4.999180 5.921632 18 C 2.540447 6.319741 8.804397 4.095676 5.323658 19 C 8.194118 11.537811 12.272094 7.979419 9.101489 20 C 3.987049 7.603367 9.503242 4.766271 6.015005 21 C 4.706223 8.672394 10.838258 6.074682 6.980831 22 C 6.080259 9.897763 11.634573 6.957676 7.881262 23 C 6.762686 10.174801 11.229265 6.763248 7.935049 24 C 6.292381 9.285107 9.945896 5.617397 7.097998 25 C 4.975397 7.970344 9.012033 4.487731 6.090032 26 C 5.259567 2.375616 3.621333 2.354922 2.986434 27 C 6.427684 3.624197 2.346226 2.640918 3.600705 28 C 7.596914 4.077302 1.342257 4.025416 4.604634 29 C 7.835140 3.615373 2.349363 4.938388 5.082680 30 C 6.911905 2.342809 3.606438 4.791340 4.665655 31 C 5.588007 1.356031 4.063823 3.681345 3.656144 32 H 8.031953 6.921872 6.678401 4.765872 3.123114 33 H 6.782185 3.395149 4.818838 4.214736 2.134634 34 H 4.155765 4.786602 5.732812 0.972487 3.190424 35 H 2.843353 2.271451 6.225769 3.355782 4.121965 36 H 2.455869 7.214004 10.624883 6.061969 6.846568 37 H 4.434005 8.669865 11.353899 6.572024 7.222560 38 H 6.780610 10.750787 12.672094 7.974191 8.717856 39 H 7.115231 9.735220 9.797874 5.807377 7.433958 40 H 4.912832 7.366770 8.022280 3.651225 5.615880 41 H 6.573581 4.512090 2.588926 2.240863 3.710355 42 H 8.869575 4.502198 2.592365 5.981270 6.044585 43 H 7.347452 2.554082 4.505231 5.760748 5.401360 44 H 4.134986 2.330485 6.127986 3.358931 2.076996 45 H 3.528676 3.861687 6.738000 2.719131 2.041211 46 H 4.214431 4.656050 5.522877 2.601645 5.155386 47 H 3.473338 4.392405 6.613521 3.931097 5.953231 48 H 4.613610 3.484939 4.916075 3.335480 5.240052 6 7 8 9 10 6 N 0.000000 7 N 2.262456 0.000000 8 N 4.441736 6.403637 0.000000 9 N 9.104481 11.182944 7.626718 0.000000 10 C 1.319756 1.359458 5.723150 9.871149 0.000000 11 C 2.204426 1.319394 5.634014 11.260354 2.086121 12 C 2.432229 3.600494 3.344523 9.971186 3.469370 13 C 3.305612 4.368195 2.961325 9.982363 4.271539 14 C 4.623439 5.865033 2.476151 10.041736 5.719051 15 C 5.743252 6.869864 3.183266 10.375518 6.752250 16 C 4.730897 6.420737 1.302000 8.886593 5.989518 17 C 6.040627 8.046800 2.304972 7.760628 7.359095 18 C 5.239248 7.352294 1.379461 6.863556 6.542233 19 C 8.177697 10.315065 6.484433 1.159415 9.030468 20 C 5.602411 7.831737 2.463169 5.388878 6.823608 21 C 6.479849 8.736674 3.725825 4.831289 7.663312 22 C 7.191212 9.445415 4.870781 3.508366 8.264576 23 C 7.126993 9.330633 5.080969 2.595457 8.101440 24 C 6.334459 8.484005 4.247680 3.511195 7.305340 25 C 5.522044 7.695675 2.868420 4.834107 6.626413 26 C 4.019931 4.286186 4.427783 11.329890 4.613224 27 C 4.367046 4.326338 5.198977 11.513362 4.689704 28 C 5.435681 4.868735 6.550285 12.830755 5.513594 29 C 6.128878 5.347360 7.216637 13.909762 6.199188 30 C 5.887621 5.311001 6.686523 13.767656 6.141295 31 C 4.901375 4.801178 5.354338 12.542227 5.398268 32 H 2.098367 2.150398 6.350382 9.574678 1.080540 33 H 3.232457 2.146935 6.115669 12.202451 3.146012 34 H 3.212445 4.941395 1.960509 8.144094 4.318606 35 H 5.104854 6.114249 3.317366 10.935113 6.144769 36 H 6.909163 8.944375 3.347107 7.715562 8.216967 37 H 6.837359 9.055695 4.064062 5.635130 8.049405 38 H 8.006413 10.246609 5.828324 3.487870 9.049981 39 H 6.605064 8.632715 4.888548 3.493093 7.450431 40 H 5.141782 7.194523 2.523603 5.648734 6.215424 41 H 4.151387 4.379342 4.951224 10.716313 4.478987 42 H 7.066658 6.056578 8.291734 14.913885 7.010338 43 H 6.685213 5.999251 7.442690 14.673320 6.918236 44 H 3.256652 3.977584 4.043094 10.887648 4.123849 45 H 2.505024 4.191725 2.731621 9.124447 3.742344 46 H 5.631454 6.881602 3.004027 9.653233 6.619830 47 H 6.647366 7.870084 3.484879 10.568171 7.721596 48 H 6.080231 6.861245 4.186482 11.334369 6.941801 11 12 13 14 15 11 C 0.000000 12 C 2.525056 0.000000 13 C 3.336666 1.553685 0.000000 14 C 4.762065 2.551010 1.564263 0.000000 15 C 5.833612 3.921656 2.559139 1.535433 0.000000 16 C 5.437241 2.966171 2.521828 1.506227 2.487801 17 C 7.211854 4.770081 4.811706 3.916939 4.686700 18 C 6.651678 4.352192 4.260623 3.669837 4.361448 19 C 10.305080 8.898900 8.902521 8.914161 9.277748 20 C 7.349319 5.317277 5.267837 4.932939 5.496030 21 C 8.316793 6.334883 6.496705 6.138629 6.788539 22 C 9.185632 7.409010 7.560783 7.335583 7.903026 23 C 9.189234 7.607697 7.598922 7.531698 7.942966 24 C 8.321061 6.784718 6.581448 6.591873 6.877884 25 C 7.358385 5.597696 5.332445 5.232031 5.567168 26 C 3.216722 2.511609 1.526220 2.537984 3.006133 27 C 3.581172 3.564222 2.532102 3.629841 3.685368 28 C 4.220361 4.699183 3.806072 4.780575 4.691351 29 C 4.542884 5.060300 4.349719 5.134246 5.134070 30 C 4.255533 4.381265 3.848764 4.428190 4.667686 31 C 3.599680 3.107451 2.563122 3.124941 3.631406 32 H 3.129117 4.455158 5.201211 6.626639 7.605854 33 H 1.080601 2.859962 3.521923 4.816971 5.830749 34 H 4.312300 2.637338 1.925029 2.510613 3.102159 35 H 4.890817 2.755492 2.167080 1.092524 2.155622 36 H 8.137201 5.728249 5.870690 4.953812 5.686871 37 H 8.554788 6.479043 6.781803 6.302844 7.069024 38 H 10.013600 8.260719 8.516845 8.265677 8.884730 39 H 8.574089 7.250851 6.928545 7.068282 7.214915 40 H 6.824539 5.132090 4.629233 4.609183 4.786408 41 H 3.866499 3.800789 2.722447 3.871613 3.835107 42 H 5.366590 6.104575 5.432526 6.186478 6.103130 43 H 4.921923 5.064358 4.697802 5.102168 5.381296 44 H 2.748650 1.090816 2.189144 2.815819 4.233486 45 H 3.312134 1.090549 2.180872 2.756701 4.192834 46 H 5.999193 4.214128 2.776136 2.167627 1.091812 47 H 6.796076 4.718412 3.511414 2.173270 1.092585 48 H 5.799807 4.243769 2.823083 2.173462 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.432095 0.000000 18 C 2.226407 1.365919 0.000000 19 C 7.736559 6.614895 5.704152 0.000000 20 C 3.596182 2.537565 1.474785 4.229469 0.000000 21 C 4.717030 3.035924 2.503714 3.720452 1.399702 22 C 5.972894 4.412306 3.775652 2.453961 2.420666 23 C 6.317302 5.203662 4.268123 1.436043 2.793427 24 C 5.537425 4.938019 3.764274 2.455212 2.420245 25 C 4.154581 3.755530 2.486359 3.722084 1.399240 26 C 3.866618 6.242885 5.753665 10.278460 6.758742 27 C 4.884767 7.246045 6.565800 10.527149 7.380171 28 C 6.140733 8.539120 7.919739 11.865307 8.762078 29 C 6.585561 8.989500 8.556556 12.904828 9.549872 30 C 5.872280 8.207601 7.956022 12.711799 9.085093 31 C 4.524965 6.841240 6.597543 11.465474 7.750559 32 H 6.780026 7.966952 7.062474 8.828888 7.132624 33 H 5.700987 7.615912 7.188709 11.216998 8.037531 34 H 2.481622 4.224882 3.205122 7.087720 3.796365 35 H 2.119659 4.264020 4.328068 9.794074 5.699061 36 H 3.490829 1.079669 2.207499 6.609592 2.938091 37 H 4.822382 2.754836 2.728472 4.585921 2.160035 38 H 6.860740 5.079438 4.649797 2.673053 3.404072 39 H 6.179333 5.874678 4.633338 2.675275 3.403529 40 H 3.775047 4.020331 2.684418 4.596259 2.149501 41 H 4.907956 7.152681 6.297809 9.773194 6.925516 42 H 7.651234 10.057566 9.634801 13.924804 10.622311 43 H 6.514010 8.762311 8.651847 13.599515 9.855778 44 H 3.363571 5.099242 4.955723 9.799186 6.064394 45 H 2.570079 3.919194 3.501184 8.038952 4.420039 46 H 2.772316 4.812709 4.207241 8.592599 5.106468 47 H 2.698700 4.503893 4.416150 9.461422 5.608437 48 H 3.440181 5.718062 5.414326 10.252558 6.540295 21 22 23 24 25 21 C 0.000000 22 C 1.385567 0.000000 23 C 2.407949 1.399222 0.000000 24 C 2.787053 2.424288 1.398642 0.000000 25 C 2.412897 2.787964 2.408495 1.386187 0.000000 26 C 8.012271 9.052140 9.014386 7.923068 6.718248 27 C 8.692216 9.598518 9.362508 8.159283 7.080495 28 C 10.075441 10.982414 10.724644 9.501804 8.446672 29 C 10.825107 11.831732 11.701382 10.534413 9.397977 30 C 10.294877 11.401468 11.433237 10.360240 9.135041 31 C 8.937020 10.067519 10.158341 9.135217 7.878235 32 H 7.879997 8.311708 8.044742 7.305020 6.819145 33 H 9.036793 9.991621 10.049865 9.160529 8.115487 34 H 5.110872 5.994822 5.835293 4.726680 3.549515 35 H 6.792764 8.061653 8.388376 7.536629 6.163726 36 H 2.942349 4.260783 5.270635 5.277334 4.277829 37 H 1.084638 2.134112 3.386309 3.871419 3.400313 38 H 2.147906 1.083958 2.155571 3.405554 3.871886 39 H 3.871048 3.405692 2.155055 1.084007 2.148120 40 H 3.393803 3.871536 3.391997 2.143654 1.083588 41 H 8.256461 9.047891 8.679826 7.424004 6.446906 42 H 11.903470 12.899152 12.741236 11.554860 10.440023 43 H 11.018006 12.176750 12.292345 11.266107 10.008285 44 H 6.999679 8.153758 8.478359 7.726505 6.501213 45 H 5.336457 6.428082 6.730008 6.030212 4.854458 46 H 6.465906 7.451718 7.321275 6.159380 4.928580 47 H 6.815553 7.970673 8.111219 7.135743 5.820682 48 H 7.845922 8.947682 8.940377 7.825893 6.543825 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.406055 1.385572 0.000000 29 C 2.823981 2.428297 1.385232 0.000000 30 C 2.442495 2.786104 2.381927 1.390368 0.000000 31 C 1.394712 2.379142 2.721592 2.393530 1.384105 32 H 5.588859 5.528872 6.322431 7.096294 7.144158 33 H 3.024026 3.481032 3.856234 3.864543 3.447123 34 H 3.197708 3.607132 4.991968 5.875987 5.636116 35 H 2.754723 4.036706 4.995491 5.050847 4.094929 36 H 7.296029 8.320870 9.608688 10.028176 9.201482 37 H 8.305158 9.125371 10.493503 11.128208 10.473781 38 H 10.022467 10.613391 11.997883 12.816795 12.340847 39 H 8.154456 8.207109 9.497645 10.623494 10.590414 40 H 5.915092 6.163067 7.507920 8.508546 8.336617 41 H 2.145049 1.081634 2.146796 3.402984 3.867631 42 H 3.906941 3.403537 2.146325 1.083174 2.163011 43 H 3.409394 3.869064 3.378798 2.163063 1.083476 44 H 2.742220 3.978760 4.912282 4.969670 4.043741 45 H 3.460879 4.470198 5.690381 6.118161 5.425971 46 H 3.332979 3.680805 4.777240 5.484196 5.256224 47 H 4.013267 4.746019 5.673176 5.998573 5.435515 48 H 2.670775 3.206676 3.962003 4.280203 3.887600 31 32 33 34 35 31 C 0.000000 32 H 6.439300 0.000000 33 H 2.994213 4.160186 0.000000 34 H 4.436777 4.953579 4.880602 0.000000 35 H 2.819195 7.125951 4.743086 3.509995 0.000000 36 H 7.837840 8.775823 8.548555 5.263793 5.209360 37 H 9.094591 8.332504 9.211526 5.639399 6.803434 38 H 10.992711 9.053197 10.825604 7.014505 8.929121 39 H 9.440835 7.360845 9.436632 5.011292 8.075689 40 H 7.137171 6.476164 7.538181 2.776329 5.624051 41 H 3.366585 5.174820 4.047113 3.163891 4.519762 42 H 3.386837 7.860468 4.626748 6.928841 6.058825 43 H 2.134956 7.939604 3.985053 6.557989 4.567081 44 H 2.809983 5.157795 2.720478 3.624629 2.575180 45 H 4.109293 4.588623 3.806959 2.528579 3.066430 46 H 4.263306 7.366291 6.151279 2.671101 3.060899 47 H 4.440001 8.572452 6.762025 3.919036 2.516917 48 H 3.085816 7.837718 5.633509 3.762685 2.474303 36 37 38 39 40 36 H 0.000000 37 H 2.338332 0.000000 38 H 4.727935 2.459922 0.000000 39 H 6.287838 4.955368 4.299519 0.000000 40 H 4.742921 4.295656 4.955465 2.474575 0.000000 41 H 8.228389 8.801380 10.085045 7.369280 5.484957 42 H 11.092259 12.211351 13.888558 11.603619 9.531040 43 H 9.706622 11.112735 13.084079 11.549060 9.251788 44 H 5.989723 6.998393 8.949590 8.253212 6.082810 45 H 4.825256 5.435704 7.239588 6.608113 4.563702 46 H 5.824094 6.904412 8.479979 6.379769 4.038479 47 H 5.396366 7.008887 8.906675 7.545483 5.146898 48 H 6.716089 8.127299 9.939156 8.087550 5.700054 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950662 2.521012 0.000000 44 H 4.460436 5.966144 4.524188 0.000000 45 H 4.539015 7.173051 6.080408 1.773351 0.000000 46 H 3.519354 6.445478 6.091318 4.761804 4.401875 47 H 4.913863 6.919649 6.017101 4.919225 4.847866 48 H 3.562618 5.182744 4.587412 4.429416 4.751865 46 47 48 46 H 0.000000 47 H 1.776668 0.000000 48 H 1.773582 1.772005 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327721 0.0729494 0.0654665 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5814982165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5390476719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000085 0.000002 -0.000062 Rot= 1.000000 -0.000001 0.000002 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2957 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3130 1508. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714748 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 0.000001967 0.000002706 0.000005144 2 9 0.000003704 0.000001962 -0.000002056 3 9 0.000002426 0.000001508 -0.000003654 4 8 -0.000004722 -0.000009531 0.000005495 5 7 0.000002219 0.000004221 -0.000000049 6 7 0.000009826 0.000005815 0.000004421 7 7 -0.000019469 -0.000009163 0.000004343 8 7 -0.000003410 0.000002474 -0.000007994 9 7 0.000007800 -0.000006205 0.000007268 10 6 0.000008476 -0.000002404 0.000006015 11 6 0.000006781 0.000003018 -0.000002277 12 6 0.000000631 -0.000002595 -0.000003125 13 6 -0.000012211 0.000001266 0.000001267 14 6 -0.000001697 -0.000001880 -0.000000010 15 6 0.000001822 0.000011862 0.000010448 16 6 0.000006027 -0.000000426 -0.000001299 17 6 -0.000006002 0.000001345 -0.000001660 18 6 0.000008352 0.000000558 -0.000002920 19 6 -0.000003734 0.000002930 -0.000007903 20 6 0.000000870 0.000000685 -0.000000596 21 6 -0.000004371 -0.000004286 -0.000005174 22 6 0.000002720 -0.000001434 -0.000001713 23 6 0.000001789 -0.000004748 0.000006620 24 6 -0.000005265 -0.000001871 0.000000819 25 6 0.000003281 0.000003871 -0.000007219 26 6 0.000006176 0.000002025 -0.000002732 27 6 -0.000001473 -0.000000414 0.000002120 28 6 -0.000003512 -0.000002083 0.000007968 29 6 0.000002527 0.000003642 -0.000008887 30 6 -0.000000775 0.000003731 0.000000594 31 6 -0.000002982 -0.000005858 0.000011194 32 1 0.000002025 -0.000000741 -0.000001850 33 1 0.000002168 0.000001197 -0.000000809 34 1 -0.000001226 0.000006830 -0.000005404 35 1 0.000001480 -0.000001561 -0.000001461 36 1 -0.000003157 -0.000003189 0.000002240 37 1 -0.000001334 -0.000000360 0.000002440 38 1 -0.000000807 -0.000000844 0.000001473 39 1 0.000000705 -0.000002149 -0.000002596 40 1 -0.000002280 -0.000002447 0.000000273 41 1 -0.000000540 0.000001986 -0.000001118 42 1 0.000000353 0.000001533 0.000001896 43 1 -0.000001201 0.000002067 0.000000621 44 1 -0.000005546 -0.000002166 -0.000006585 45 1 0.000001440 -0.000002677 0.000000384 46 1 0.000001294 -0.000000437 -0.000001136 47 1 -0.000001235 0.000002065 -0.000000871 48 1 0.000000092 0.000000171 -0.000001948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019469 RMS 0.000004497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012898 RMS 0.000003371 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 DE= 8.83D-09 DEPred=-8.93D-11 R=-9.89D+01 Trust test=-9.89D+01 RLast= 7.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00062 0.00127 0.00253 0.00336 Eigenvalues --- 0.00355 0.00463 0.00687 0.00723 0.01222 Eigenvalues --- 0.01263 0.01490 0.01629 0.01684 0.01764 Eigenvalues --- 0.01823 0.01910 0.01947 0.02002 0.02047 Eigenvalues --- 0.02104 0.02155 0.02165 0.02215 0.02226 Eigenvalues --- 0.02260 0.02295 0.02345 0.02433 0.02548 Eigenvalues --- 0.02587 0.02889 0.03227 0.03636 0.04006 Eigenvalues --- 0.04147 0.04207 0.04618 0.04977 0.05143 Eigenvalues --- 0.05237 0.05346 0.05523 0.06179 0.06680 Eigenvalues --- 0.07191 0.07394 0.07568 0.08242 0.10357 Eigenvalues --- 0.10689 0.11165 0.11623 0.12618 0.13092 Eigenvalues --- 0.14054 0.14445 0.14607 0.14963 0.15203 Eigenvalues --- 0.15310 0.15652 0.15826 0.16010 0.16185 Eigenvalues --- 0.16369 0.16881 0.17414 0.18101 0.18652 Eigenvalues --- 0.19117 0.19750 0.21002 0.21255 0.21384 Eigenvalues --- 0.21873 0.22384 0.22465 0.23293 0.23501 Eigenvalues --- 0.23843 0.24284 0.24579 0.25127 0.26346 Eigenvalues --- 0.26525 0.27343 0.27724 0.29059 0.29384 Eigenvalues --- 0.30161 0.30767 0.31388 0.32355 0.32986 Eigenvalues --- 0.33559 0.34044 0.34394 0.34541 0.34916 Eigenvalues --- 0.35252 0.35390 0.35432 0.35539 0.35600 Eigenvalues --- 0.35737 0.35789 0.35954 0.36180 0.36493 Eigenvalues --- 0.36819 0.37001 0.37657 0.38339 0.40094 Eigenvalues --- 0.40951 0.41461 0.42510 0.44040 0.44811 Eigenvalues --- 0.45203 0.45787 0.45828 0.46554 0.47612 Eigenvalues --- 0.47802 0.48380 0.49370 0.49594 0.51534 Eigenvalues --- 0.52015 0.52323 0.53388 0.54621 0.58029 Eigenvalues --- 0.61345 0.64352 1.27983 Eigenvalue 1 is 1.83D-10 Eigenvector: D5 D6 D7 D16 D14 1 0.25766 0.21772 0.21304 0.20884 0.20186 D15 D19 D17 D48 D58 1 0.18969 0.17116 0.16419 0.16169 -0.16154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 167 166 165 164 163 RFO step: Lambda=-5.82121908D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00514 0.57031 0.01162 0.28798 0.12495 Iteration 1 RMS(Cart)= 0.00021830 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 3.27889 0.00000 0.00000 0.00000 0.00001 3.27890 R2 3.24822 0.00000 -0.00001 0.00000 -0.00001 3.24821 R3 2.56253 0.00000 -0.00001 0.00000 -0.00001 2.56252 R4 2.53650 0.00000 0.00001 0.00000 0.00001 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83773 -0.00001 -0.00001 0.00000 -0.00001 1.83772 R7 2.55474 0.00001 0.00002 0.00000 0.00003 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73140 0.00001 0.00002 0.00000 0.00001 2.73141 R10 2.49398 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49329 -0.00001 -0.00003 0.00000 -0.00003 2.49326 R13 2.46042 0.00000 -0.00001 0.00000 -0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00001 0.00001 0.00000 0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93604 -0.00001 -0.00002 0.00000 -0.00003 2.93601 R19 2.06134 0.00000 0.00001 0.00000 0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95603 -0.00001 -0.00002 -0.00001 -0.00003 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90155 -0.00001 -0.00004 0.00000 -0.00004 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 -0.00001 0.00000 -0.00001 2.06456 R26 2.06322 0.00000 0.00000 0.00000 0.00001 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06415 0.00000 0.00001 0.00000 0.00001 2.06416 R29 2.58121 0.00001 0.00002 0.00000 0.00002 2.58123 R30 2.04028 0.00000 0.00001 0.00000 0.00001 2.04029 R31 2.78694 0.00000 0.00001 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00001 0.00000 0.00001 2.71374 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00001 2.64419 R35 2.61834 0.00001 0.00001 0.00000 0.00001 2.61835 R36 2.04967 0.00000 0.00001 0.00000 0.00001 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04838 0.00000 0.00001 0.00000 0.00001 2.04839 R39 2.64305 0.00001 0.00001 0.00000 0.00001 2.64306 R40 2.61951 0.00001 0.00001 0.00000 0.00001 2.61952 R41 2.04848 0.00000 0.00001 0.00000 0.00001 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 -0.00001 2.63338 R44 2.63562 0.00000 -0.00001 0.00000 -0.00001 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00000 0.00001 0.00000 0.00001 2.61772 R48 2.62742 0.00000 0.00001 0.00000 0.00001 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61558 0.00000 0.00001 0.00000 0.00001 2.61559 R51 2.04747 0.00000 0.00000 0.00000 0.00001 2.04748 A1 1.56240 0.00000 0.00001 0.00000 0.00001 1.56240 A2 1.86625 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0.00000 -0.00003 0.00000 -0.00002 3.13226 D122 0.00121 0.00000 0.00003 -0.00001 0.00002 0.00123 D123 -0.00864 0.00000 -0.00003 0.00000 -0.00003 -0.00867 D124 -3.13972 0.00000 0.00003 -0.00001 0.00002 -3.13970 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000762 0.000006 NO RMS Displacement 0.000218 0.000004 NO Predicted change in Energy=-8.857573D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989295 7.925876 6.668436 2 9 0 -2.028027 10.802661 2.837302 3 9 0 2.391000 9.503332 -0.018464 4 8 0 1.075303 8.397793 4.446916 5 7 0 1.120166 11.156033 5.091859 6 7 0 2.129810 10.893198 5.951650 7 7 0 2.734178 12.507207 4.485928 8 7 0 -0.506307 7.357947 6.483806 9 7 0 3.780770 4.283939 11.991881 10 6 0 3.069093 11.727974 5.548355 11 6 0 1.502077 12.113203 4.226230 12 6 0 -0.106709 10.393186 5.136847 13 6 0 -0.065839 9.168226 4.182020 14 6 0 -1.361373 8.310771 4.364320 15 6 0 -1.360464 7.093236 3.428856 16 6 0 -1.492530 7.854223 5.793682 17 6 0 -2.206027 7.240159 8.036217 18 6 0 -0.887197 7.011789 7.763653 19 6 0 2.993716 4.748868 11.278690 20 6 0 0.112505 6.436675 8.682805 21 6 0 -0.104927 6.412609 10.065309 22 6 0 0.834151 5.857647 10.919688 23 6 0 2.016733 5.323092 10.396645 24 6 0 2.249658 5.351349 9.017818 25 6 0 1.301618 5.905112 8.171596 26 6 0 0.050724 9.656790 2.740816 27 6 0 1.176450 9.341417 1.982404 28 6 0 1.295280 9.822011 0.688296 29 6 0 0.327024 10.619295 0.100331 30 6 0 -0.801630 10.940797 0.845926 31 6 0 -0.918357 10.458496 2.138026 32 1 0 4.028817 11.781347 6.041960 33 1 0 0.858196 12.485175 3.442168 34 1 0 0.938884 7.978429 5.313659 35 1 0 -2.220435 8.942566 4.126736 36 1 0 -2.753932 7.027325 8.941866 37 1 0 -1.006085 6.846886 10.484553 38 1 0 0.661343 5.844249 11.989702 39 1 0 3.168043 4.938946 8.615858 40 1 0 1.476389 5.924416 7.102371 41 1 0 1.956639 8.728624 2.413351 42 1 0 0.456186 10.978427 -0.913377 43 1 0 -1.590926 11.560802 0.437842 44 1 0 -0.943674 11.046089 4.885647 45 1 0 -0.221427 10.056398 6.167729 46 1 0 -0.473937 6.482410 3.610574 47 1 0 -2.250560 6.482290 3.596835 48 1 0 -1.354460 7.413719 2.384639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886463 0.000000 3 F 8.726430 5.419545 0.000000 4 O 4.656051 4.243219 4.784652 0.000000 5 N 5.459596 3.888318 5.519225 2.832994 0.000000 6 N 5.960203 5.195668 6.135324 3.098911 1.351926 7 N 7.649188 5.319966 5.424997 4.431780 2.190401 8 N 2.553794 5.242011 7.434822 2.780591 4.359861 9 N 9.350751 12.650778 13.168975 9.009431 10.095286 10 C 7.239792 5.846935 6.033102 4.034659 2.081783 11 C 6.608366 4.013512 5.061526 3.746346 1.345861 12 C 4.091782 3.024408 5.797209 2.419659 1.445401 13 C 4.033893 2.886145 4.877748 1.402120 2.487126 14 C 2.847318 2.997621 5.891630 2.439629 3.844850 15 C 3.720385 3.815156 5.636139 2.944704 5.042364 16 C 1.735118 4.209540 7.182089 2.950087 4.268570 17 C 1.718878 6.304905 9.546334 4.999033 5.921730 18 C 2.540447 6.319901 8.804301 4.095505 5.323792 19 C 8.194159 11.537909 12.271670 7.979229 9.101585 20 C 3.987049 7.603527 9.503052 4.766101 6.015199 21 C 4.706198 8.672656 10.838113 6.074557 6.981127 22 C 6.080250 9.897989 11.634344 6.957533 7.881516 23 C 6.762717 10.174942 11.228935 6.763087 7.935225 24 C 6.292409 9.285159 9.945518 5.617212 7.098117 25 C 4.975431 7.970397 9.011716 4.487529 6.090147 26 C 5.259655 2.375613 3.621336 2.354913 2.986443 27 C 6.427759 3.624191 2.346235 2.640924 3.600654 28 C 7.597038 4.077287 1.342263 4.025421 4.604524 29 C 7.835336 3.615371 2.349358 4.938400 5.082570 30 C 6.912109 2.342800 3.606434 4.791334 4.665573 31 C 5.588163 1.356026 4.063820 3.681325 3.656127 32 H 8.031876 6.921924 6.678364 4.766115 3.123133 33 H 6.782271 3.395143 4.818386 4.214658 2.134649 34 H 4.155571 4.786564 5.732844 0.972480 3.190490 35 H 2.843421 2.271479 6.225952 3.355769 4.121956 36 H 2.455865 7.214278 10.624898 6.061831 6.846709 37 H 4.433970 8.670235 11.353865 6.571951 7.222939 38 H 6.780574 10.751046 12.671884 7.974056 8.718131 39 H 7.115266 9.735195 9.797394 5.807173 7.434013 40 H 4.912889 7.366752 8.021935 3.651014 5.615949 41 H 6.573615 4.512088 2.588931 2.240890 3.710311 42 H 8.869797 4.502200 2.592351 5.981281 6.044441 43 H 7.347682 2.554064 4.505234 5.760736 5.401271 44 H 4.135049 2.330407 6.127843 3.358903 2.077029 45 H 3.528587 3.861665 6.737925 2.719131 2.041217 46 H 4.214396 4.655933 5.523020 2.601597 5.155397 47 H 3.473385 4.392268 6.613710 3.931050 5.953215 48 H 4.613665 3.484757 4.916285 3.335437 5.240013 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441880 6.403681 0.000000 9 N 9.104525 11.182881 7.626759 0.000000 10 C 1.319754 1.359457 5.723258 9.871128 0.000000 11 C 2.204435 1.319377 5.634067 11.260335 2.086134 12 C 2.432269 3.600475 3.344645 9.971303 3.469397 13 C 3.305751 4.368209 2.961307 9.982314 4.271648 14 C 4.623516 5.865015 2.476132 10.041748 5.719112 15 C 5.743362 6.869831 3.183139 10.375444 6.752337 16 C 4.730926 6.420711 1.301997 8.886635 5.989535 17 C 6.040662 8.046861 2.304974 7.760686 7.359133 18 C 5.239372 7.352378 1.379461 6.863599 6.542337 19 C 8.177805 10.315076 6.484471 1.159420 9.030523 20 C 5.602618 7.831877 2.463183 5.388917 6.823784 21 C 6.480118 8.736941 3.725847 4.831310 7.663575 22 C 7.191447 9.445635 4.870808 3.508379 8.264800 23 C 7.127191 9.330746 5.081011 2.595466 8.101598 24 C 6.334654 8.484049 4.247705 3.511228 7.305476 25 C 5.522234 7.695716 2.868442 4.834147 6.626544 26 C 4.020044 4.286166 4.427746 11.329739 4.613310 27 C 4.367131 4.326243 5.198889 11.513045 4.689751 28 C 5.435694 4.868543 6.550210 12.830391 5.513554 29 C 6.128865 5.347155 7.216619 13.909496 6.199119 30 C 5.887616 5.310856 6.686533 13.767515 6.141253 31 C 4.901429 4.801132 5.354343 12.542145 5.398303 32 H 2.098379 2.150395 6.350515 9.574665 1.080539 33 H 3.232474 2.146912 6.115709 12.202430 3.146021 34 H 3.212665 4.941462 1.960311 8.143969 4.318791 35 H 5.104891 6.114236 3.317383 10.935162 6.144804 36 H 6.909218 8.944486 3.347117 7.715640 8.217033 37 H 6.837667 9.056064 4.064104 5.635132 8.049729 38 H 8.006644 10.246867 5.828343 3.487894 9.050217 39 H 6.605230 8.632679 4.888565 3.493136 7.450521 40 H 5.141976 7.194508 2.523632 5.648774 6.215542 41 H 4.151497 4.379251 4.951107 10.715919 4.479052 42 H 7.066602 6.056312 8.291718 14.913575 7.010213 43 H 6.685181 5.999100 7.442719 14.673230 6.918169 44 H 3.256692 3.977592 4.043240 10.887865 4.123888 45 H 2.505042 4.191720 2.731794 9.124671 3.742367 46 H 5.631623 6.881600 3.003843 9.653088 6.619970 47 H 6.647473 7.870052 3.484794 10.568183 7.721680 48 H 6.080335 6.861195 4.186364 11.334250 6.941882 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336646 1.553671 0.000000 14 C 4.762027 2.550967 1.564248 0.000000 15 C 5.833525 3.921582 2.559081 1.535411 0.000000 16 C 5.437231 2.966186 2.521806 1.506225 2.487760 17 C 7.211976 4.770226 4.811723 3.916947 4.686613 18 C 6.651798 4.352369 4.260627 3.669832 4.361317 19 C 10.305125 8.899056 8.902490 8.914172 9.277653 20 C 7.349485 5.317504 5.267850 4.932937 5.495880 21 C 8.317096 6.335198 6.496772 6.138644 6.788383 22 C 9.185885 7.409289 7.560825 7.335597 7.902884 23 C 9.189369 7.607912 7.598929 7.531718 7.942856 24 C 8.321109 6.784874 6.581414 6.591871 6.877765 25 C 7.358430 5.597847 5.332407 5.232023 5.567038 26 C 3.216652 2.511579 1.526221 2.538021 3.006103 27 C 3.581004 3.564159 2.532112 3.629918 3.685441 28 C 4.220107 4.699087 3.806072 4.780670 4.691466 29 C 4.542638 5.060213 4.349728 5.134353 5.134178 30 C 4.255357 4.381187 3.848756 4.428256 4.667713 31 C 3.599604 3.107405 2.563103 3.124959 3.631346 32 H 3.129124 4.455199 5.201345 6.626728 7.605988 33 H 1.080602 2.859965 3.521842 4.816897 5.830577 34 H 4.312313 2.637343 1.925017 2.510553 3.102104 35 H 4.890802 2.755442 2.167087 1.092519 2.155599 36 H 8.137382 5.728435 5.870727 4.953825 5.686773 37 H 8.555207 6.479435 6.781932 6.302891 7.068885 38 H 10.013896 8.261013 8.516895 8.265685 8.884580 39 H 8.574045 7.250949 6.928472 7.068267 7.214800 40 H 6.824510 5.132191 4.629170 4.609177 4.786292 41 H 3.866334 3.800738 2.722473 3.871704 3.835221 42 H 5.366299 6.104472 5.432533 6.186598 6.103271 43 H 4.921758 5.064275 4.697785 5.102218 5.381303 44 H 2.748684 1.090823 2.189077 2.815709 4.233321 45 H 3.312148 1.090551 2.180848 2.756624 4.192751 46 H 5.999124 4.214087 2.776094 2.167621 1.091815 47 H 6.795999 4.718351 3.511367 2.173253 1.092585 48 H 5.799691 4.243673 2.823016 2.173451 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226412 1.365927 0.000000 19 C 7.736598 6.614944 5.704189 0.000000 20 C 3.596194 2.537568 1.474788 4.229502 0.000000 21 C 4.717042 3.035897 2.503713 3.720473 1.399705 22 C 5.972913 4.412303 3.775663 2.453976 2.420679 23 C 6.317343 5.203697 4.268155 1.436047 2.793457 24 C 5.537454 4.938043 3.764286 2.455229 2.420246 25 C 4.154608 3.755563 2.486375 3.722113 1.399244 26 C 3.866635 6.242940 5.753661 10.278336 6.758712 27 C 4.884777 7.246040 6.565718 10.526866 7.380033 28 C 6.140768 8.539148 7.919674 11.864987 8.761942 29 C 6.585640 8.989617 8.556573 12.904607 9.549827 30 C 5.872357 8.207761 7.956091 12.711696 9.085122 31 C 4.525012 6.841378 6.597609 11.465422 7.750603 32 H 6.780060 7.966978 7.062585 8.828960 7.132817 33 H 5.700986 7.616098 7.188852 11.217039 8.037704 34 H 2.481456 4.224670 3.204909 7.087595 3.796190 35 H 2.119681 4.264087 4.328116 9.794127 5.699111 36 H 3.490839 1.079675 2.207516 6.609658 2.938102 37 H 4.822409 2.754791 2.728484 4.585929 2.160049 38 H 6.860745 5.079410 4.649796 2.673081 3.404079 39 H 6.179357 5.874708 4.633347 2.675293 3.403526 40 H 3.775090 4.020378 2.684439 4.596285 2.149503 41 H 4.907951 7.152618 6.297671 9.772831 6.925310 42 H 7.651326 10.057697 9.634820 13.924545 10.622257 43 H 6.514095 8.762512 8.651951 13.599462 9.855849 44 H 3.363596 5.099483 4.955975 9.799440 6.064703 45 H 2.570056 3.919323 3.501410 8.039213 4.420352 46 H 2.772248 4.812549 4.207029 8.592426 5.106225 47 H 2.698694 4.503827 4.416050 9.461399 5.608319 48 H 3.440158 5.718009 5.414211 10.252425 6.540145 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787038 2.424275 1.398648 0.000000 25 C 2.412897 2.787972 2.408522 1.386191 0.000000 26 C 8.012311 9.052137 9.014313 7.922934 6.718124 27 C 8.692135 9.598378 9.362290 8.159012 7.080252 28 C 10.075365 10.982267 10.724402 9.501504 8.446415 29 C 10.825137 11.831693 11.701238 10.534199 9.397802 30 C 10.294995 11.401529 11.433198 10.360121 9.134945 31 C 8.937152 10.067605 10.158342 9.135141 7.878170 32 H 7.880262 8.311940 8.044925 7.305204 6.819319 33 H 9.037127 9.991897 10.049995 9.160541 8.115500 34 H 5.110726 5.994685 5.835180 4.726571 3.549370 35 H 6.792842 8.061725 8.388441 7.536661 6.163755 36 H 2.942317 4.260782 5.270677 5.277365 4.277869 37 H 1.084642 2.134104 3.386311 3.871409 3.400324 38 H 2.147903 1.083961 2.155578 3.405553 3.871897 39 H 3.871037 3.405686 2.155061 1.084011 2.148113 40 H 3.393803 3.871542 3.392021 2.143662 1.083587 41 H 8.256297 9.047665 8.679530 7.423666 6.446601 42 H 11.903491 12.899095 12.741064 11.554617 10.439829 43 H 11.018176 12.176865 12.292355 11.266027 10.008226 44 H 7.000109 8.154154 8.478668 7.726724 6.501419 45 H 5.336844 6.428442 6.730326 6.030485 4.854722 46 H 6.465651 7.451480 7.321080 6.159185 4.928366 47 H 6.815405 7.970557 8.111162 7.135688 5.820613 48 H 7.845779 8.947538 8.940241 7.825733 6.543663 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406046 1.385570 0.000000 29 C 2.823990 2.428311 1.385238 0.000000 30 C 2.442497 2.786108 2.381923 1.390372 0.000000 31 C 1.394706 2.379138 2.721583 2.393540 1.384111 32 H 5.588965 5.528947 6.322416 7.096239 7.144125 33 H 3.023850 3.480719 3.855812 3.864133 3.446824 34 H 3.197693 3.607136 4.991972 5.875996 5.636102 35 H 2.754824 4.036840 4.995653 5.051031 4.095077 36 H 7.296108 8.320880 9.608736 10.028324 9.201684 37 H 8.305291 9.125387 10.493536 11.128357 10.474018 38 H 10.022485 10.613272 11.997760 12.816785 12.340941 39 H 8.154254 8.206761 9.497253 10.623180 10.590202 40 H 5.914922 6.162786 7.507623 8.508319 8.336460 41 H 2.145050 1.081632 2.146790 3.402991 3.867633 42 H 3.906949 3.403546 2.146330 1.083172 2.163022 43 H 3.409394 3.869070 3.378802 2.163072 1.083479 44 H 2.742131 3.978650 4.912132 4.969515 4.043589 45 H 3.460850 4.470146 5.690300 6.118086 5.425900 46 H 3.332932 3.680848 4.777319 5.484265 5.256222 47 H 4.013243 4.746093 5.673298 5.998691 5.435548 48 H 2.670725 3.206762 3.962142 4.280324 3.887613 31 32 33 34 35 31 C 0.000000 32 H 6.439345 0.000000 33 H 2.994053 4.160184 0.000000 34 H 4.436746 4.953816 4.880547 0.000000 35 H 2.819294 7.126003 4.743067 3.509935 0.000000 36 H 7.838017 8.775868 8.548817 5.263590 5.209438 37 H 9.094830 8.332813 9.212005 5.639277 6.803555 38 H 10.992826 9.053433 10.825940 7.014364 8.929190 39 H 9.440678 7.361001 9.436527 5.011201 8.075698 40 H 7.137045 6.476342 7.538091 2.776216 5.624068 41 H 3.366581 5.174925 4.046816 3.163922 4.519891 42 H 3.386851 7.860349 4.626302 6.928850 6.059024 43 H 2.134960 7.939540 3.984800 6.557966 4.567207 44 H 2.809863 5.157842 2.720540 3.624604 2.575049 45 H 4.109245 4.588664 3.806997 2.528579 3.066319 46 H 4.263234 7.366490 6.151107 2.671073 3.060889 47 H 4.439944 8.572585 6.761872 3.918988 2.516875 48 H 3.085721 7.837848 5.633283 3.762643 2.474306 36 37 38 39 40 36 H 0.000000 37 H 2.338250 0.000000 38 H 4.727904 2.459892 0.000000 39 H 6.287878 4.955361 4.299528 0.000000 40 H 4.742970 4.295670 4.955475 2.474568 0.000000 41 H 8.228330 8.801305 10.084835 7.368870 5.484627 42 H 11.092424 12.211498 13.888532 11.603268 9.530795 43 H 9.706875 11.113030 13.084233 11.548883 9.251660 44 H 5.990025 6.998925 8.950017 8.253357 6.082936 45 H 4.825423 5.436141 7.239948 6.608341 4.563925 46 H 5.823914 6.904173 8.479734 6.379590 4.038289 47 H 5.396277 7.008731 8.906541 7.545446 5.146858 48 H 6.716029 8.127194 9.939010 8.087375 5.699888 41 42 43 44 45 41 H 0.000000 42 H 4.287201 0.000000 43 H 4.950665 2.521036 0.000000 44 H 4.460349 5.965976 4.524028 0.000000 45 H 4.538977 7.172960 6.080325 1.773376 0.000000 46 H 3.519449 6.445575 6.091301 4.761683 4.401839 47 H 4.913977 6.919808 6.017112 4.919070 4.847796 48 H 3.562749 5.182904 4.587399 4.429210 4.751767 46 47 48 46 H 0.000000 47 H 1.776676 0.000000 48 H 1.773576 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729499 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5807149622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5382642268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000093 -0.000003 0.000063 Rot= 1.000000 0.000001 -0.000002 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3613 3365. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3658 3655. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 5 cycles NFock= 5 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 0.000000419 0.000000671 -0.000000409 2 9 -0.000000258 0.000001083 0.000000921 3 9 -0.000000324 0.000001092 0.000000581 4 8 0.000001192 -0.000000990 -0.000001932 5 7 0.000001140 -0.000000001 0.000000003 6 7 -0.000000432 -0.000000132 0.000000365 7 7 0.000002472 0.000002042 0.000000493 8 7 -0.000001076 -0.000000476 0.000001172 9 7 -0.000000771 -0.000001847 -0.000001353 10 6 -0.000000223 -0.000001922 0.000000613 11 6 -0.000000312 -0.000001337 0.000000689 12 6 -0.000001346 0.000000009 0.000002002 13 6 0.000002383 0.000001716 -0.000001485 14 6 0.000000176 -0.000000234 0.000000500 15 6 -0.000000977 0.000001022 -0.000000593 16 6 -0.000000270 -0.000000091 0.000000524 17 6 -0.000000528 -0.000000391 -0.000000298 18 6 0.000000489 -0.000000372 -0.000000127 19 6 0.000000289 -0.000001604 -0.000001557 20 6 0.000001550 -0.000001180 -0.000000327 21 6 -0.000000195 -0.000001236 -0.000001357 22 6 -0.000000637 -0.000000930 -0.000000102 23 6 -0.000000118 -0.000002135 -0.000000746 24 6 0.000000780 -0.000001738 -0.000001363 25 6 -0.000001858 0.000000933 -0.000000065 26 6 -0.000000241 0.000000711 0.000002658 27 6 0.000000235 0.000000612 -0.000000330 28 6 -0.000000861 0.000000441 -0.000001070 29 6 0.000000722 0.000001120 0.000000949 30 6 0.000000075 0.000001745 -0.000000136 31 6 -0.000000890 0.000000628 -0.000000076 32 1 0.000000603 -0.000000649 0.000000245 33 1 0.000000176 0.000000498 0.000000750 34 1 -0.000000286 0.000000070 0.000000799 35 1 -0.000000849 0.000001203 -0.000000064 36 1 0.000000014 0.000000010 -0.000000575 37 1 0.000000598 -0.000000919 -0.000000090 38 1 0.000000334 -0.000001369 -0.000000629 39 1 -0.000000552 -0.000001111 -0.000000929 40 1 -0.000000172 -0.000001003 -0.000000291 41 1 -0.000000018 0.000000330 0.000000006 42 1 -0.000000299 0.000001302 0.000001098 43 1 0.000000392 0.000001323 0.000000877 44 1 0.000000882 0.000000512 0.000000832 45 1 0.000000289 0.000000344 0.000000346 46 1 -0.000000863 0.000000860 -0.000000212 47 1 -0.000000529 0.000000790 -0.000000295 48 1 -0.000000322 0.000000600 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002658 RMS 0.000000940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001772 RMS 0.000000442 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 DE= -8.84D-09 DEPred=-8.86D-09 R= 9.98D-01 Trust test= 9.98D-01 RLast= 7.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00000 0.00193 0.00260 0.00324 0.00491 Eigenvalues --- 0.00545 0.00631 0.00898 0.01051 0.01305 Eigenvalues --- 0.01360 0.01542 0.01662 0.01791 0.01829 Eigenvalues --- 0.01888 0.01937 0.01990 0.02049 0.02093 Eigenvalues --- 0.02144 0.02166 0.02190 0.02193 0.02248 Eigenvalues --- 0.02308 0.02349 0.02447 0.02466 0.02586 Eigenvalues --- 0.02677 0.02960 0.03365 0.03898 0.04081 Eigenvalues --- 0.04236 0.04700 0.04838 0.05018 0.05162 Eigenvalues --- 0.05264 0.05439 0.05780 0.06355 0.06887 Eigenvalues --- 0.07295 0.07602 0.08049 0.08829 0.10722 Eigenvalues --- 0.11148 0.11718 0.12252 0.13060 0.13754 Eigenvalues --- 0.14326 0.14578 0.15039 0.15221 0.15309 Eigenvalues --- 0.15620 0.15728 0.15945 0.16163 0.16205 Eigenvalues --- 0.17073 0.17273 0.18142 0.19119 0.19322 Eigenvalues --- 0.20304 0.20993 0.21416 0.21730 0.21859 Eigenvalues --- 0.22013 0.22431 0.22577 0.23164 0.23391 Eigenvalues --- 0.24090 0.24627 0.24743 0.25673 0.27081 Eigenvalues --- 0.27345 0.28213 0.28710 0.28909 0.30808 Eigenvalues --- 0.31442 0.31642 0.31931 0.33251 0.33678 Eigenvalues --- 0.34094 0.34457 0.34603 0.34882 0.35092 Eigenvalues --- 0.35404 0.35456 0.35555 0.35606 0.35733 Eigenvalues --- 0.35967 0.36163 0.36220 0.36462 0.36655 Eigenvalues --- 0.36925 0.37729 0.37949 0.38370 0.40663 Eigenvalues --- 0.41088 0.42355 0.43543 0.44093 0.44622 Eigenvalues --- 0.45088 0.46255 0.46715 0.46970 0.47700 Eigenvalues --- 0.48166 0.48546 0.49217 0.50392 0.51196 Eigenvalues --- 0.52011 0.52351 0.52563 0.53993 0.58255 Eigenvalues --- 0.60348 0.64522 1.27655 Eigenvalue 1 is 6.15D-10 Eigenvector: D16 D15 D14 D68 D64 1 0.28118 0.25476 0.23250 -0.21063 -0.20433 D5 D66 D6 D49 D12 1 0.19643 -0.17193 0.15017 0.14261 0.13929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 168 167 166 165 164 RFO step: Lambda=-9.59227015D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06960 0.00636 0.61882 0.01652 0.28871 Iteration 1 RMS(Cart)= 0.00003894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00001 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00001 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00001 0.00001 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71374 0.00000 0.00000 0.00000 -0.00001 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 -0.00001 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 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D106 3.10530 0.00000 -0.00002 0.00000 -0.00002 3.10528 D107 -3.13267 0.00000 0.00000 -0.00001 -0.00001 -3.13268 D108 -0.00184 0.00000 -0.00001 -0.00001 -0.00002 -0.00185 D109 3.14049 0.00000 -0.00001 -0.00002 -0.00002 3.14046 D110 0.00072 0.00000 0.00001 0.00000 0.00001 0.00073 D111 0.00825 0.00000 0.00000 -0.00001 -0.00001 0.00823 D112 -3.13152 0.00000 0.00001 0.00001 0.00002 -3.13150 D113 -3.14111 0.00000 0.00000 0.00001 0.00001 -3.14109 D114 -0.00088 0.00000 0.00000 0.00001 0.00001 -0.00086 D115 -0.00135 0.00000 -0.00001 0.00000 -0.00002 -0.00137 D116 3.13888 0.00000 -0.00001 -0.00001 -0.00002 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00001 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13984 0.00000 0.00000 0.00001 0.00001 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00001 0.00000 3.13227 D122 0.00123 0.00000 0.00001 0.00000 0.00001 0.00124 D123 -0.00867 0.00000 0.00000 0.00001 0.00001 -0.00866 D124 -3.13970 0.00000 0.00001 0.00001 0.00002 -3.13968 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.409045D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989295 7.925908 6.668468 2 9 0 -2.028040 10.802636 2.837262 3 9 0 2.391063 9.503330 -0.018408 4 8 0 1.075304 8.397813 4.446946 5 7 0 1.120139 11.156069 5.091832 6 7 0 2.129796 10.893239 5.951610 7 7 0 2.734145 12.507237 4.485864 8 7 0 -0.506319 7.357942 6.483822 9 7 0 3.780767 4.283874 11.991849 10 6 0 3.069073 11.728010 5.548293 11 6 0 1.502038 12.113228 4.226188 12 6 0 -0.106728 10.393213 5.136840 13 6 0 -0.065844 9.168237 4.182033 14 6 0 -1.361379 8.310779 4.364341 15 6 0 -1.360479 7.093235 3.428889 16 6 0 -1.492538 7.854238 5.793708 17 6 0 -2.206030 7.240174 8.036243 18 6 0 -0.887202 7.011791 7.763673 19 6 0 2.993723 4.748819 11.278657 20 6 0 0.112504 6.436666 8.682812 21 6 0 -0.104924 6.412574 10.065316 22 6 0 0.834161 5.857606 10.919682 23 6 0 2.016742 5.323058 10.396625 24 6 0 2.249659 5.351337 9.017799 25 6 0 1.301614 5.905115 8.171592 26 6 0 0.050729 9.656781 2.740826 27 6 0 1.176468 9.341406 1.982430 28 6 0 1.295316 9.821994 0.688321 29 6 0 0.327074 10.619278 0.100340 30 6 0 -0.801597 10.940776 0.845911 31 6 0 -0.918350 10.458476 2.138010 32 1 0 4.028800 11.781392 6.041891 33 1 0 0.858147 12.485196 3.442133 34 1 0 0.938884 7.978468 5.313698 35 1 0 -2.220441 8.942571 4.126752 36 1 0 -2.753937 7.027348 8.941892 37 1 0 -1.006082 6.846839 10.484569 38 1 0 0.661359 5.844190 11.989696 39 1 0 3.168041 4.938941 8.615828 40 1 0 1.476378 5.924431 7.102366 41 1 0 1.956657 8.728623 2.413395 42 1 0 0.456257 10.978418 -0.913361 43 1 0 -1.590882 11.560784 0.437813 44 1 0 -0.943691 11.046110 4.885621 45 1 0 -0.221446 10.056455 6.167730 46 1 0 -0.473966 6.482395 3.610630 47 1 0 -2.250587 6.482307 3.596864 48 1 0 -1.354449 7.413703 2.384669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886484 0.000000 3 F 8.726444 5.419549 0.000000 4 O 4.656052 4.243229 4.784639 0.000000 5 N 5.459594 3.888320 5.519179 2.832995 0.000000 6 N 5.960203 5.195668 6.135244 3.098890 1.351926 7 N 7.649189 5.319958 5.424908 4.431775 2.190403 8 N 2.553791 5.242037 7.434817 2.780599 4.359905 9 N 9.350751 12.650809 13.168913 9.009418 10.095358 10 C 7.239792 5.846928 6.032997 4.034636 2.081782 11 C 6.608362 4.013504 5.061475 3.746351 1.345861 12 C 4.091781 3.024421 5.797191 2.419664 1.445399 13 C 4.033894 2.886154 4.877744 1.402123 2.487120 14 C 2.847322 2.997626 5.891645 2.439635 3.844847 15 C 3.720384 3.815143 5.636176 2.944725 5.042367 16 C 1.735115 4.209559 7.182100 2.950094 4.268583 17 C 1.718878 6.304936 9.546336 4.999034 5.921755 18 C 2.540448 6.319932 8.804292 4.095505 5.323832 19 C 8.194158 11.537936 12.271603 7.979209 9.101647 20 C 3.987051 7.603557 9.503025 4.766093 6.015249 21 C 4.706203 8.672703 10.838090 6.074553 6.981194 22 C 6.080255 9.898032 11.634305 6.957522 7.881581 23 C 6.762720 10.174970 11.228878 6.763070 7.935285 24 C 6.292408 9.285171 9.945455 5.617191 7.098165 25 C 4.975427 7.970406 9.011667 4.487510 6.090186 26 C 5.259662 2.375618 3.621337 2.354909 2.986424 27 C 6.427765 3.624196 2.346234 2.640916 3.600632 28 C 7.597052 4.077291 1.342264 4.025413 4.604492 29 C 7.835359 3.615372 2.349360 4.938393 5.082527 30 C 6.912136 2.342802 3.606435 4.791333 4.665540 31 C 5.588181 1.356027 4.063823 3.681327 3.656110 32 H 8.031875 6.921916 6.678246 4.766088 3.123131 33 H 6.782268 3.395136 4.818371 4.214677 2.134649 34 H 4.155569 4.786575 5.732834 0.972482 3.190490 35 H 2.843425 2.271485 6.225975 3.355774 4.121944 36 H 2.455862 7.214308 10.624899 6.061832 6.846734 37 H 4.433977 8.670297 11.353857 6.571955 7.223011 38 H 6.780582 10.751098 12.671848 7.974047 8.718203 39 H 7.115262 9.735194 9.797314 5.807144 7.434052 40 H 4.912882 7.366746 8.021882 3.650992 5.615976 41 H 6.573617 4.512095 2.588927 2.240881 3.710294 42 H 8.869824 4.502199 2.592354 5.981272 6.044389 43 H 7.347717 2.554065 4.505235 5.760735 5.401233 44 H 4.135058 2.330422 6.127826 3.358906 2.077019 45 H 3.528592 3.861681 6.737911 2.719145 2.041214 46 H 4.214378 4.655934 5.523075 2.601632 5.155420 47 H 3.473388 4.392240 6.613750 3.931076 5.953216 48 H 4.613677 3.484743 4.916318 3.335439 5.240002 6 7 8 9 10 6 N 0.000000 7 N 2.262441 0.000000 8 N 4.441922 6.403724 0.000000 9 N 9.104609 11.182975 7.626753 0.000000 10 C 1.319754 1.359458 5.723298 9.871226 0.000000 11 C 2.204435 1.319379 5.634107 11.260413 2.086134 12 C 2.432265 3.600476 3.344683 9.971349 3.469393 13 C 3.305733 4.368200 2.961320 9.982317 4.271628 14 C 4.623508 5.865010 2.476132 10.041739 5.719101 15 C 5.743359 6.869830 3.183124 10.375414 6.752329 16 C 4.730937 6.420724 1.301997 8.886631 5.989544 17 C 6.040692 8.046891 2.304972 7.760688 7.359163 18 C 5.239416 7.352421 1.379460 6.863596 6.542380 19 C 8.177879 10.315157 6.484463 1.159421 9.030607 20 C 5.602675 7.831934 2.463178 5.388914 6.823843 21 C 6.480193 8.737019 3.725847 4.831303 7.663656 22 C 7.191523 9.445715 4.870805 3.508370 8.264883 23 C 7.127262 9.330819 5.081005 2.595463 8.101675 24 C 6.334711 8.484106 4.247695 3.511231 7.305537 25 C 5.522281 7.695761 2.868430 4.834149 6.626591 26 C 4.020010 4.286138 4.427752 11.329729 4.613270 27 C 4.367083 4.326202 5.198888 11.513014 4.689692 28 C 5.435636 4.868480 6.550212 12.830354 5.513478 29 C 6.128802 5.347074 7.216627 13.909469 6.199034 30 C 5.887571 5.310794 6.686549 13.767511 6.141190 31 C 4.901404 4.801100 5.354359 12.542151 5.398267 32 H 2.098377 2.150395 6.350553 9.574775 1.080539 33 H 3.232475 2.146912 6.115748 12.202502 3.146019 34 H 3.212646 4.941459 1.960320 8.143957 4.318774 35 H 5.104877 6.114223 3.317385 10.935160 6.144787 36 H 6.909251 8.944518 3.347116 7.715650 8.217067 37 H 6.837748 9.056150 4.064107 5.635123 8.049816 38 H 8.006727 10.246957 5.828341 3.487878 9.050309 39 H 6.605276 8.632726 4.888551 3.493146 7.450572 40 H 5.142008 7.194539 2.523616 5.648777 6.215573 41 H 4.151447 4.379217 4.951101 10.715875 4.478993 42 H 7.066528 6.056211 8.291726 14.913542 7.010111 43 H 6.685134 5.999029 7.442740 14.673234 6.918103 44 H 3.256689 3.977584 4.043281 10.887921 4.123881 45 H 2.505045 4.191720 2.731857 9.124735 3.742367 46 H 5.631635 6.881622 3.003808 9.653036 6.619980 47 H 6.647474 7.870048 3.484787 10.568166 7.721675 48 H 6.080313 6.861174 4.186346 11.334204 6.941852 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.336642 1.553671 0.000000 14 C 4.762023 2.550967 1.564251 0.000000 15 C 5.833526 3.921587 2.559090 1.535410 0.000000 16 C 5.437242 2.966200 2.521814 1.506228 2.487757 17 C 7.212000 4.770247 4.811731 3.916950 4.686604 18 C 6.651836 4.352402 4.260637 3.669832 4.361304 19 C 10.305191 8.899096 8.902487 8.914159 9.277620 20 C 7.349535 5.317541 5.267855 4.932932 5.495860 21 C 8.317163 6.335248 6.496785 6.138646 6.788364 22 C 9.185953 7.409337 7.560833 7.335595 7.902861 23 C 9.189430 7.607953 7.598929 7.531709 7.942827 24 C 8.321157 6.784904 6.581406 6.591856 6.877734 25 C 7.358468 5.597872 5.332399 5.232008 5.567010 26 C 3.216634 2.511575 1.526219 2.538025 3.006112 27 C 3.580984 3.564153 2.532110 3.629925 3.685460 28 C 4.220070 4.699078 3.806071 4.780682 4.691491 29 C 4.542581 5.060199 4.349727 5.134369 5.134204 30 C 4.255309 4.381180 3.848758 4.428272 4.667729 31 C 3.599579 3.107405 2.563106 3.124968 3.631348 32 H 3.129124 4.455194 5.201323 6.626715 7.605980 33 H 1.080601 2.859966 3.521851 4.816899 5.830585 34 H 4.312316 2.637343 1.925018 2.510561 3.102131 35 H 4.890788 2.755435 2.167088 1.092519 2.155595 36 H 8.137406 5.728454 5.870733 4.953826 5.686763 37 H 8.555282 6.479492 6.781954 6.302900 7.068871 38 H 10.013972 8.261066 8.516907 8.265686 8.884558 39 H 8.574083 7.250969 6.928455 7.068244 7.214764 40 H 6.824535 5.132205 4.629154 4.609154 4.786262 41 H 3.866323 3.800733 2.722472 3.871711 3.835246 42 H 5.366229 6.104452 5.432530 6.186617 6.103303 43 H 4.921700 5.064265 4.697787 5.102237 5.381320 44 H 2.748669 1.090822 2.189077 2.815711 4.233320 45 H 3.312144 1.090550 2.180856 2.756636 4.192770 46 H 5.999149 4.214104 2.776114 2.167618 1.091815 47 H 6.795993 4.718352 3.511374 2.173252 1.092585 48 H 5.799677 4.243669 2.823014 2.173452 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226411 1.365928 0.000000 19 C 7.736590 6.614947 5.704186 0.000000 20 C 3.596191 2.537573 1.474787 4.229499 0.000000 21 C 4.717043 3.035902 2.503713 3.720469 1.399704 22 C 5.972912 4.412310 3.775663 2.453972 2.420679 23 C 6.317339 5.203705 4.268156 1.436044 2.793457 24 C 5.537446 4.938048 3.764284 2.455227 2.420245 25 C 4.154599 3.755564 2.486371 3.722111 1.399240 26 C 3.866642 6.242947 5.753666 10.278320 6.758709 27 C 4.884783 7.246042 6.565714 10.526829 7.380017 28 C 6.140779 8.539155 7.919673 11.864944 8.761927 29 C 6.585657 8.989633 8.556582 12.904576 9.549822 30 C 5.872377 8.207787 7.956109 12.711687 9.085131 31 C 4.525028 6.841399 6.597627 11.465423 7.750616 32 H 6.780067 7.967007 7.062627 8.829054 7.132877 33 H 5.701000 7.616120 7.188888 11.217100 8.037750 34 H 2.481462 4.224667 3.204907 7.087576 3.796180 35 H 2.119683 4.264092 4.328121 9.794121 5.699112 36 H 3.490836 1.079675 2.207520 6.609672 2.938114 37 H 4.822413 2.754794 2.728483 4.585924 2.160048 38 H 6.860746 5.079417 4.649796 2.673075 3.404079 39 H 6.179345 5.874711 4.633343 2.675293 3.403524 40 H 3.775076 4.020377 2.684434 4.596282 2.149499 41 H 4.907954 7.152612 6.297660 9.772780 6.925284 42 H 7.651345 10.057715 9.634828 13.924508 10.622250 43 H 6.514120 8.762546 8.651977 13.599462 9.855866 44 H 3.363615 5.099516 4.956017 9.799491 6.064749 45 H 2.570084 3.919356 3.501463 8.039272 4.420411 46 H 2.772232 4.812518 4.206993 8.592369 5.106180 47 H 2.698696 4.503825 4.416047 9.461380 5.608311 48 H 3.440158 5.718006 5.414197 10.252377 6.540119 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407962 1.399224 0.000000 24 C 2.787037 2.424273 1.398646 0.000000 25 C 2.412893 2.787969 2.408521 1.386192 0.000000 26 C 8.012319 9.052137 9.014301 7.922912 6.718104 27 C 8.692127 9.598360 9.362258 8.158971 7.080218 28 C 10.075358 10.982248 10.724367 9.501460 8.446379 29 C 10.825143 11.831687 11.701214 10.534164 9.397774 30 C 10.295018 11.401543 11.433195 10.360104 9.134931 31 C 8.937178 10.067624 10.158347 9.135132 7.878162 32 H 7.880345 8.312028 8.045009 7.305271 6.819370 33 H 9.037190 9.991960 10.050052 9.160585 8.115535 34 H 5.110717 5.994670 5.835163 4.726554 3.549355 35 H 6.792852 8.061731 8.388439 7.536650 6.163744 36 H 2.942329 4.260798 5.270696 5.277381 4.277880 37 H 1.084641 2.134104 3.386312 3.871407 3.400319 38 H 2.147904 1.083960 2.155578 3.405550 3.871893 39 H 3.871034 3.405684 2.155057 1.084010 2.148113 40 H 3.393798 3.871538 3.392018 2.143661 1.083586 41 H 8.256276 9.047633 8.679484 7.423615 6.446558 42 H 11.903495 12.899086 12.741036 11.554577 10.439798 43 H 11.018209 12.176889 12.292360 11.266017 10.008219 44 H 7.000173 8.154215 8.478718 7.726760 6.501448 45 H 5.336912 6.428506 6.730386 6.030538 4.854771 46 H 6.465604 7.451430 7.321026 6.159132 4.928317 47 H 6.815394 7.970545 8.111147 7.135674 5.820602 48 H 7.845757 8.947508 8.940199 7.825686 6.543621 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385571 0.000000 29 C 2.823992 2.428309 1.385235 0.000000 30 C 2.442500 2.786108 2.381922 1.390372 0.000000 31 C 1.394710 2.379141 2.721585 2.393541 1.384112 32 H 5.588922 5.528884 6.322332 7.096147 7.144059 33 H 3.023853 3.480729 3.855806 3.864099 3.446788 34 H 3.197691 3.607131 4.991968 5.875993 5.636104 35 H 2.754832 4.036852 4.995672 5.051056 4.095102 36 H 7.296115 8.320881 9.608742 10.028341 9.201710 37 H 8.305311 9.125391 10.493544 11.128379 10.474057 38 H 10.022490 10.613257 11.997745 12.816785 12.340963 39 H 8.154219 8.206707 9.497192 10.623128 10.590168 40 H 5.914892 6.162744 7.507580 8.508282 8.336433 41 H 2.145052 1.081633 2.146791 3.402989 3.867634 42 H 3.906950 3.403544 2.146327 1.083171 2.163019 43 H 3.409396 3.869070 3.378800 2.163071 1.083478 44 H 2.742125 3.978643 4.912121 4.969500 4.043580 45 H 3.460851 4.470144 5.690295 6.118076 5.425897 46 H 3.332955 3.680884 4.777360 5.484305 5.256251 47 H 4.013246 4.746109 5.673320 5.998712 5.435556 48 H 2.670725 3.206770 3.962160 4.280349 3.887630 31 32 33 34 35 31 C 0.000000 32 H 6.439308 0.000000 33 H 2.994039 4.160184 0.000000 34 H 4.436750 4.953795 4.880561 0.000000 35 H 2.819308 7.125986 4.743058 3.509939 0.000000 36 H 7.838037 8.775903 8.548837 5.263587 5.209441 37 H 9.094870 8.332901 9.212075 5.639271 6.803573 38 H 10.992853 9.053530 10.826012 7.014350 8.929201 39 H 9.440655 7.361059 9.436562 5.011180 8.075679 40 H 7.137024 6.476377 7.538114 2.776203 5.624048 41 H 3.366585 5.174858 4.046834 3.163915 4.519902 42 H 3.386849 7.860239 4.626253 6.928845 6.059052 43 H 2.134959 7.939470 3.984748 6.557969 4.567236 44 H 2.809861 5.157836 2.720523 3.624606 2.575043 45 H 4.109250 4.588664 3.806991 2.528590 3.066319 46 H 4.263250 7.366499 6.151141 2.671108 3.060886 47 H 4.439936 8.572582 6.761867 3.919023 2.516861 48 H 3.085719 7.837815 5.633281 3.762651 2.474315 36 37 38 39 40 36 H 0.000000 37 H 2.338255 0.000000 38 H 4.727919 2.459892 0.000000 39 H 6.287892 4.955358 4.299525 0.000000 40 H 4.742979 4.295665 4.955470 2.474566 0.000000 41 H 8.228324 8.801295 10.084805 7.368807 5.484580 42 H 11.092443 12.211519 13.888529 11.603210 9.530756 43 H 9.706909 11.113081 13.084266 11.548856 9.251639 44 H 5.990057 6.999000 8.950086 8.253381 6.082951 45 H 4.825451 5.436211 7.240015 6.608385 4.563965 46 H 5.823882 6.904130 8.479683 6.379536 4.038241 47 H 5.396272 7.008721 8.906529 7.545429 5.146848 48 H 6.716026 8.127182 9.938983 8.087317 5.699840 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950666 2.521032 0.000000 44 H 4.460343 5.965955 4.524018 0.000000 45 H 4.538976 7.172945 6.080321 1.773374 0.000000 46 H 3.519494 6.445620 6.091329 4.761694 4.401867 47 H 4.914005 6.919837 6.017121 4.919062 4.847814 48 H 3.562760 5.182938 4.587421 4.429206 4.751777 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773573 1.771999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327623 0.0729498 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5804002449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5379494471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000011 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 7.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3663 3568. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2958 903. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000763 0.000000649 0.000000039 2 9 0.000001377 0.000000802 0.000000605 3 9 -0.000001720 0.000000606 0.000000008 4 8 -0.000001243 -0.000000812 0.000000268 5 7 0.000002932 -0.000000052 0.000000594 6 7 -0.000000210 0.000000606 -0.000000290 7 7 -0.000000397 -0.000000113 0.000000792 8 7 -0.000000044 0.000001512 0.000001158 9 7 -0.000001154 -0.000001109 -0.000002398 10 6 0.000000164 -0.000000961 0.000001499 11 6 0.000002418 0.000000335 0.000000987 12 6 -0.000000941 0.000000416 0.000000703 13 6 0.000001886 -0.000000712 -0.000000091 14 6 -0.000000506 0.000000073 0.000001760 15 6 0.000001336 0.000000523 0.000000360 16 6 0.000001669 0.000000040 -0.000002431 17 6 0.000000486 -0.000000193 -0.000000049 18 6 -0.000001088 -0.000001002 -0.000000318 19 6 0.000002022 -0.000003140 0.000000897 20 6 -0.000000840 -0.000000835 0.000000525 21 6 0.000000571 -0.000000632 -0.000000146 22 6 -0.000000469 -0.000001795 -0.000001417 23 6 -0.000002355 -0.000000740 -0.000000582 24 6 0.000000051 -0.000000761 -0.000002281 25 6 0.000000866 -0.000001230 -0.000000823 26 6 -0.000001907 0.000001601 -0.000001156 27 6 -0.000000215 0.000000667 0.000000528 28 6 0.000002160 0.000000904 0.000001381 29 6 -0.000000603 0.000001458 -0.000000006 30 6 0.000000250 0.000001027 0.000001647 31 6 0.000000125 -0.000000026 0.000001061 32 1 0.000000965 -0.000000798 -0.000000068 33 1 -0.000000089 0.000000289 0.000000503 34 1 -0.000000033 0.000000063 -0.000000945 35 1 -0.000000799 0.000001689 0.000000009 36 1 0.000000253 -0.000000058 -0.000000215 37 1 0.000000168 -0.000000708 0.000000172 38 1 0.000000068 -0.000001233 0.000000011 39 1 0.000000067 -0.000001528 -0.000001415 40 1 0.000000045 -0.000000708 -0.000000777 41 1 -0.000000682 0.000000767 -0.000000387 42 1 -0.000000137 0.000001430 0.000000114 43 1 -0.000000243 0.000001447 0.000000473 44 1 -0.000000717 0.000000387 0.000000619 45 1 -0.000000021 -0.000000844 0.000000746 46 1 -0.000001004 0.000000855 -0.000000330 47 1 -0.000000845 0.000000737 -0.000000418 48 1 -0.000000854 0.000001102 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003140 RMS 0.000001031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002184 RMS 0.000000504 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 DE= 1.75D-10 DEPred=-1.41D-10 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00201 0.00284 0.00446 0.00508 Eigenvalues --- 0.00587 0.00740 0.00942 0.01162 0.01460 Eigenvalues --- 0.01519 0.01564 0.01747 0.01837 0.01860 Eigenvalues --- 0.01910 0.01999 0.02050 0.02089 0.02103 Eigenvalues --- 0.02166 0.02192 0.02202 0.02249 0.02311 Eigenvalues --- 0.02320 0.02355 0.02417 0.02508 0.02666 Eigenvalues --- 0.02754 0.03124 0.03361 0.03859 0.04118 Eigenvalues --- 0.04319 0.04578 0.04955 0.05075 0.05200 Eigenvalues --- 0.05345 0.05468 0.05937 0.06582 0.06903 Eigenvalues --- 0.07585 0.08012 0.08390 0.08933 0.10747 Eigenvalues --- 0.11643 0.12279 0.12938 0.13435 0.13893 Eigenvalues --- 0.14474 0.14540 0.15096 0.15302 0.15392 Eigenvalues --- 0.15596 0.15723 0.15954 0.16160 0.16267 Eigenvalues --- 0.17000 0.17186 0.18519 0.19030 0.19714 Eigenvalues --- 0.20432 0.20949 0.21523 0.21668 0.21932 Eigenvalues --- 0.22257 0.22401 0.22728 0.23005 0.23538 Eigenvalues --- 0.24098 0.24625 0.25037 0.25778 0.27213 Eigenvalues --- 0.27691 0.28293 0.28834 0.29258 0.31007 Eigenvalues --- 0.31239 0.31742 0.32152 0.33347 0.33887 Eigenvalues --- 0.34218 0.34476 0.34721 0.34911 0.35201 Eigenvalues --- 0.35394 0.35530 0.35592 0.35650 0.35693 Eigenvalues --- 0.36069 0.36257 0.36313 0.36579 0.36875 Eigenvalues --- 0.37164 0.37466 0.37824 0.38774 0.40173 Eigenvalues --- 0.40961 0.42084 0.43923 0.44294 0.44772 Eigenvalues --- 0.45210 0.46195 0.47118 0.47536 0.47744 Eigenvalues --- 0.48382 0.49048 0.49300 0.50106 0.51000 Eigenvalues --- 0.52159 0.52372 0.52815 0.54284 0.57971 Eigenvalues --- 0.59956 0.64716 1.27933 Eigenvalue 1 is 1.09D-08 Eigenvector: D15 D63 D65 D16 D14 1 -0.29034 -0.27040 -0.26494 -0.25308 -0.23952 D67 D30 D18 D31 D50 1 -0.23834 -0.18027 -0.18006 -0.17420 -0.15982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 169 168 167 166 165 RFO step: Lambda=-1.34105251D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09143 0.17367 0.00567 0.61615 0.11308 Iteration 1 RMS(Cart)= 0.00008108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 -0.00001 -0.00001 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 -0.00001 -0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49327 0.00000 0.00000 0.00001 0.00000 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 -0.00001 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00001 2.90151 R24 2.84636 0.00000 0.00000 -0.00001 -0.00001 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 -0.00001 0.00000 -0.00001 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 -0.00001 -0.00001 2.26040 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 -0.00001 0.00000 1.78514 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00001 0.00001 2.12209 A11 2.15018 0.00000 0.00000 -0.00001 -0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14410 0.00000 0.00000 0.00000 0.00000 2.14410 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00001 0.00000 0.00000 1.90520 A17 1.85636 0.00000 0.00000 0.00001 0.00001 1.85637 A18 1.92897 0.00000 0.00000 -0.00001 -0.00001 1.92896 A19 1.91796 0.00000 -0.00001 0.00000 -0.00001 1.91795 A20 1.89844 0.00000 0.00000 0.00001 0.00001 1.89845 A21 1.91615 0.00000 0.00000 0.00001 0.00001 1.91616 A22 1.92927 0.00000 0.00000 0.00000 -0.00001 1.92926 A23 1.86725 0.00000 0.00001 0.00001 0.00001 1.86727 A24 1.91641 0.00000 -0.00001 0.00000 -0.00001 1.91640 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92707 0.00000 0.00000 -0.00001 -0.00001 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00001 0.00000 1.88483 A30 1.91544 0.00000 0.00001 -0.00001 -0.00001 1.91543 A31 1.90343 0.00000 0.00000 0.00000 0.00000 1.90343 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 -0.00001 0.00000 -0.00001 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14245 0.00000 -0.00001 -0.00001 -0.00001 2.14243 A41 2.15625 0.00000 0.00001 0.00001 0.00001 2.15626 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10086 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09226 0.00000 0.00000 0.00001 0.00001 2.09227 A58 2.09474 0.00000 0.00000 0.00000 -0.00001 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00001 0.00000 2.09807 A67 2.14013 0.00000 0.00000 -0.00001 -0.00001 2.14012 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07081 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08115 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08473 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00001 0.00001 0.00001 3.14026 A85 3.14358 0.00000 -0.00001 -0.00003 -0.00004 3.14355 D1 -0.00050 0.00000 0.00000 0.00002 0.00001 -0.00048 D2 3.12893 0.00000 0.00000 -0.00002 -0.00002 3.12891 D3 0.00835 0.00000 0.00000 -0.00001 -0.00001 0.00834 D4 -3.11072 0.00000 0.00000 0.00000 -0.00001 -3.11073 D5 1.21922 0.00000 -0.00003 -0.00004 -0.00006 1.21915 D6 -0.89757 0.00000 -0.00002 -0.00004 -0.00006 -0.89762 D7 -2.99646 0.00000 -0.00002 -0.00003 -0.00005 -2.99651 D8 0.00641 0.00000 0.00000 0.00000 -0.00001 0.00640 D9 3.08281 0.00000 0.00001 -0.00003 -0.00002 3.08279 D10 -0.00808 0.00000 0.00000 -0.00001 -0.00001 -0.00809 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13787 D12 -3.07705 0.00000 -0.00002 0.00002 0.00000 -3.07705 D13 0.06891 0.00000 -0.00002 0.00002 0.00001 0.06891 D14 -1.60377 0.00000 -0.00002 0.00007 0.00005 -1.60372 D15 2.53738 0.00000 -0.00003 0.00008 0.00006 2.53744 D16 0.49188 0.00000 -0.00003 0.00007 0.00004 0.49192 D17 1.45819 0.00000 0.00000 0.00004 0.00003 1.45822 D18 -0.68385 0.00000 -0.00001 0.00005 0.00005 -0.68380 D19 -2.72935 0.00000 -0.00001 0.00004 0.00003 -2.72932 D20 -0.00292 0.00000 0.00000 0.00002 0.00002 -0.00290 D21 3.13184 0.00000 0.00001 -0.00001 0.00000 3.13184 D22 -0.00170 0.00000 0.00000 -0.00002 -0.00002 -0.00172 D23 -3.13634 0.00000 -0.00001 0.00001 0.00000 -3.13634 D24 0.00578 0.00000 0.00000 0.00002 0.00002 0.00580 D25 -3.14038 0.00000 0.00000 0.00001 0.00001 -3.14037 D26 -0.00753 0.00000 0.00001 -0.00002 -0.00001 -0.00754 D27 -3.13684 0.00000 0.00000 0.00002 0.00002 -3.13682 D28 0.01438 0.00000 -0.00001 0.00001 0.00000 0.01438 D29 -3.13851 0.00000 0.00000 0.00001 0.00001 -3.13850 D30 0.92971 0.00000 -0.00001 0.00006 0.00005 0.92976 D31 3.05420 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-3.14056 D50 2.03896 0.00000 -0.00001 0.00005 0.00004 2.03900 D51 -1.06714 0.00000 0.00000 0.00003 0.00003 -1.06712 D52 -2.13476 0.00000 -0.00001 0.00004 0.00003 -2.13474 D53 1.04232 0.00000 -0.00001 0.00002 0.00001 1.04233 D54 1.00279 0.00000 0.00000 0.00000 0.00000 1.00279 D55 3.10062 0.00000 0.00000 0.00000 0.00000 3.10062 D56 -1.08979 0.00000 -0.00001 0.00000 -0.00001 -1.08979 D57 -1.13578 0.00000 0.00000 0.00001 0.00000 -1.13578 D58 0.96205 0.00000 0.00000 0.00000 0.00000 0.96206 D59 3.05483 0.00000 -0.00001 0.00000 0.00000 3.05482 D60 3.08044 0.00000 -0.00001 0.00001 0.00000 3.08044 D61 -1.10491 0.00000 0.00000 0.00001 0.00000 -1.10491 D62 0.98786 0.00000 -0.00001 0.00001 0.00000 0.98786 D63 2.36428 0.00000 0.00001 0.00008 0.00010 2.36438 D64 -0.79068 0.00000 0.00002 0.00004 0.00006 -0.79061 D65 -1.77127 0.00000 0.00001 0.00008 0.00009 -1.77118 D66 1.35695 0.00000 0.00002 0.00004 0.00006 1.35701 D67 0.30440 0.00000 0.00002 0.00007 0.00009 0.30448 D68 -2.85056 0.00000 0.00002 0.00003 0.00005 -2.85051 D69 -0.01445 0.00000 0.00001 0.00000 0.00001 -0.01445 D70 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D71 3.10242 0.00000 0.00001 0.00000 0.00000 3.10243 D72 -0.02691 0.00000 0.00000 0.00000 0.00000 -0.02692 D73 2.83036 0.00000 -0.00001 -0.00004 -0.00005 2.83031 D74 -0.31029 0.00000 -0.00001 -0.00003 -0.00004 -0.31033 D75 -0.32404 0.00000 -0.00001 -0.00004 -0.00005 -0.32409 D76 2.81849 0.00000 0.00000 -0.00003 -0.00004 2.81845 D77 3.12989 0.00000 0.00000 0.00001 0.00001 3.12990 D78 -0.03199 0.00000 0.00000 -0.00001 -0.00001 -0.03199 D79 -0.01264 0.00000 -0.00001 0.00001 0.00000 -0.01264 D80 3.10867 0.00000 0.00000 -0.00001 -0.00001 3.10866 D81 -3.13349 0.00000 0.00000 -0.00001 -0.00001 -3.13350 D82 0.00278 0.00000 0.00000 -0.00001 -0.00001 0.00277 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00902 D84 -3.13789 0.00000 0.00001 -0.00001 0.00000 -3.13789 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13878 0.00000 0.00000 -0.00001 -0.00001 3.13877 D87 -3.11428 0.00000 0.00001 0.00001 0.00002 -3.11426 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13986 0.00000 -0.00001 -0.00002 -0.00003 3.13983 D90 0.00181 0.00000 0.00000 0.00000 -0.00001 0.00180 D91 0.00831 0.00000 -0.00001 -0.00001 -0.00001 0.00829 D92 -3.12974 0.00000 0.00001 0.00001 0.00001 -3.12973 D93 3.13978 0.00000 0.00001 0.00002 0.00003 3.13980 D94 0.00054 0.00000 0.00001 0.00001 0.00002 0.00056 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00001 3.13911 D100 0.00286 0.00000 0.00000 0.00001 0.00000 0.00287 D101 -3.10716 0.00000 0.00000 -0.00002 -0.00002 -3.10718 D102 0.02516 0.00000 0.00000 -0.00002 -0.00001 0.02514 D103 0.00085 0.00000 0.00000 -0.00001 -0.00001 0.00084 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02555 0.00000 0.00001 0.00002 0.00003 -0.02552 D106 3.10528 0.00000 0.00000 0.00001 0.00002 3.10530 D107 -3.13268 0.00000 0.00001 0.00000 0.00001 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14046 0.00000 0.00002 0.00001 0.00002 3.14049 D110 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D111 0.00823 0.00000 0.00001 0.00000 0.00001 0.00825 D112 -3.13150 0.00000 -0.00001 0.00000 0.00000 -3.13150 D113 -3.14109 0.00000 -0.00001 0.00000 -0.00002 -3.14111 D114 -0.00086 0.00000 -0.00001 -0.00001 -0.00002 -0.00088 D115 -0.00137 0.00000 0.00000 -0.00001 0.00000 -0.00137 D116 3.13887 0.00000 0.00001 -0.00001 0.00000 3.13886 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00001 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13227 0.00000 -0.00001 0.00000 -0.00001 3.13226 D122 0.00124 0.00000 0.00000 0.00001 0.00000 0.00124 D123 -0.00866 0.00000 -0.00001 0.00000 -0.00001 -0.00867 D124 -3.13968 0.00000 -0.00001 0.00000 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-2.362000D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989316 7.925780 6.668388 2 9 0 -2.027965 10.802731 2.837380 3 9 0 2.390956 9.503282 -0.018499 4 8 0 1.075323 8.397754 4.446913 5 7 0 1.120190 11.156044 5.091835 6 7 0 2.129901 10.893175 5.951527 7 7 0 2.734138 12.507268 4.485839 8 7 0 -0.506305 7.357943 6.483821 9 7 0 3.780794 4.284064 11.991930 10 6 0 3.069148 11.727969 5.548193 11 6 0 1.502018 12.113255 4.226218 12 6 0 -0.106666 10.393168 5.136873 13 6 0 -0.065806 9.168215 4.182032 14 6 0 -1.361355 8.310782 4.364331 15 6 0 -1.360479 7.093249 3.428860 16 6 0 -1.492520 7.854214 5.793684 17 6 0 -2.206065 7.240054 8.036177 18 6 0 -0.887218 7.011740 7.763648 19 6 0 2.993710 4.748930 11.278732 20 6 0 0.112480 6.436642 8.682813 21 6 0 -0.104976 6.412560 10.065312 22 6 0 0.834105 5.857624 10.919704 23 6 0 2.016711 5.323105 10.396678 24 6 0 2.249656 5.351373 9.017856 25 6 0 1.301613 5.905115 8.171623 26 6 0 0.050748 9.656793 2.740837 27 6 0 1.176446 9.341392 1.982395 28 6 0 1.295263 9.821992 0.688288 29 6 0 0.327027 10.619324 0.100358 30 6 0 -0.801602 10.940854 0.845979 31 6 0 -0.918322 10.458534 2.138075 32 1 0 4.028910 11.781335 6.041726 33 1 0 0.858069 12.485259 3.442226 34 1 0 0.938922 7.978431 5.313680 35 1 0 -2.220409 8.942592 4.126751 36 1 0 -2.753995 7.027179 8.941801 37 1 0 -1.006148 6.846820 10.484543 38 1 0 0.661285 5.844226 11.989716 39 1 0 3.168059 4.939000 8.615908 40 1 0 1.476401 5.924419 7.102401 41 1 0 1.956628 8.728571 2.413317 42 1 0 0.456183 10.978473 -0.913343 43 1 0 -1.590881 11.560895 0.437920 44 1 0 -0.943651 11.046052 4.885694 45 1 0 -0.221344 10.056375 6.167754 46 1 0 -0.473978 6.482392 3.610592 47 1 0 -2.250599 6.482334 3.596826 48 1 0 -1.354449 7.413730 2.384644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886478 0.000000 3 F 8.726414 5.419546 0.000000 4 O 4.656071 4.243219 4.784662 0.000000 5 N 5.459685 3.888223 5.519237 2.833038 0.000000 6 N 5.960345 5.195570 6.135239 3.098891 1.351920 7 N 7.649280 5.319820 5.425013 4.431850 2.190403 8 N 2.553791 5.241999 7.434834 2.780601 4.359895 9 N 9.350753 12.650711 13.168990 9.009400 10.095258 10 C 7.239922 5.846806 6.033012 4.034661 2.081778 11 C 6.608421 4.013369 5.061600 3.746429 1.345860 12 C 4.091847 3.024367 5.797229 2.419673 1.445401 13 C 4.033922 2.886140 4.877746 1.402122 2.487125 14 C 2.847308 2.997626 5.891612 2.439628 3.844847 15 C 3.720317 3.815187 5.636116 2.944706 5.042371 16 C 1.735116 4.209536 7.182080 2.950092 4.268597 17 C 1.718880 6.304909 9.546340 4.999059 5.921833 18 C 2.540448 6.319892 8.804318 4.095525 5.323864 19 C 8.194159 11.537858 12.271699 7.979215 9.101587 20 C 3.987051 7.603508 9.503082 4.766117 6.015261 21 C 4.706203 8.672629 10.838149 6.074578 6.981199 22 C 6.080255 9.897954 11.634384 6.957547 7.881571 23 C 6.762719 10.174906 11.228974 6.763089 7.935256 24 C 6.292408 9.285130 9.945553 5.617207 7.098137 25 C 4.975427 7.970376 9.011746 4.487529 6.090178 26 C 5.259662 2.375614 3.621336 2.354916 2.986411 27 C 6.427757 3.624191 2.346235 2.640933 3.600659 28 C 7.597028 4.077290 1.342262 4.025431 4.604516 29 C 7.835325 3.615372 2.349357 4.938407 5.082520 30 C 6.912106 2.342802 3.606434 4.791340 4.665499 31 C 5.588166 1.356027 4.063820 3.681327 3.656057 32 H 8.032030 6.921794 6.678229 4.766102 3.123129 33 H 6.782282 3.394986 4.818562 4.214771 2.134650 34 H 4.155606 4.786560 5.732861 0.972482 3.190501 35 H 2.843421 2.271483 6.225926 3.355771 4.121936 36 H 2.455864 7.214282 10.624904 6.061861 6.846829 37 H 4.433977 8.670205 11.353898 6.571978 7.223021 38 H 6.780581 10.751004 12.671924 7.974070 8.718186 39 H 7.115262 9.735163 9.797425 5.807154 7.434009 40 H 4.912885 7.366744 8.021962 3.651008 5.615974 41 H 6.573619 4.512090 2.588928 2.240905 3.710352 42 H 8.869783 4.502200 2.592351 5.981287 6.044386 43 H 7.347681 2.554068 4.505233 5.760741 5.401179 44 H 4.135075 2.330350 6.127874 3.358908 2.077024 45 H 3.528703 3.861647 6.737933 2.719129 2.041222 46 H 4.214310 4.655971 5.523036 2.601611 5.155432 47 H 3.473288 4.392284 6.613678 3.931061 5.953221 48 H 4.613616 3.484814 4.916236 3.335423 5.240003 6 7 8 9 10 6 N 0.000000 7 N 2.262441 0.000000 8 N 4.441935 6.403745 0.000000 9 N 9.104519 11.182932 7.626743 0.000000 10 C 1.319751 1.359462 5.723320 9.871165 0.000000 11 C 2.204433 1.319382 5.634104 11.260343 2.086135 12 C 2.432263 3.600477 3.344633 9.971224 3.469391 13 C 3.305712 4.368210 2.961310 9.982273 4.271613 14 C 4.623508 5.865009 2.476136 10.041734 5.719096 15 C 5.743348 6.869840 3.183153 10.375470 6.752318 16 C 4.730976 6.420748 1.301996 8.886622 5.989579 17 C 6.040834 8.046990 2.304972 7.760692 7.359302 18 C 5.239497 7.352488 1.379459 6.863594 6.542468 19 C 8.177838 10.315163 6.484460 1.159419 9.030601 20 C 5.602732 7.831997 2.463180 5.388912 6.823919 21 C 6.480264 8.737079 3.725841 4.831310 7.663745 22 C 7.191568 9.445767 4.870802 3.508381 8.264955 23 C 7.127262 9.330859 5.081006 2.595462 8.101710 24 C 6.334689 8.484146 4.247702 3.511217 7.305553 25 C 5.522286 7.695815 2.868441 4.834138 6.626628 26 C 4.019957 4.286120 4.427747 11.329703 4.613216 27 C 4.367049 4.326247 5.198899 11.513036 4.689668 28 C 5.435599 4.868518 6.550220 12.830387 5.513447 29 C 6.128746 5.347051 7.216622 13.909475 6.198970 30 C 5.887496 5.310715 6.686532 13.767477 6.141097 31 C 4.901326 4.801018 5.354338 12.542098 5.398175 32 H 2.098379 2.150395 6.350592 9.574735 1.080539 33 H 3.232473 2.146916 6.115733 12.202433 3.146023 34 H 3.212634 4.941507 1.960336 8.143931 4.318784 35 H 5.104878 6.114196 3.317385 10.935143 6.144773 36 H 6.909422 8.944639 3.347115 7.715661 8.217237 37 H 6.837838 9.056206 4.064095 5.635135 8.049919 38 H 8.006775 10.247000 5.828334 3.487900 9.050383 39 H 6.605218 8.632754 4.888561 3.493123 7.450554 40 H 5.141995 7.194595 2.523639 5.648760 6.215592 41 H 4.151441 4.379318 4.951127 10.715925 4.479011 42 H 7.066474 6.056192 8.291722 14.913559 7.010049 43 H 6.685054 5.998922 7.442717 14.673184 6.917997 44 H 3.256700 3.977583 4.043195 10.887766 4.123890 45 H 2.505063 4.191728 2.731783 9.124566 3.742381 46 H 5.631623 6.881657 3.003844 9.653112 6.619979 47 H 6.647475 7.870056 3.484823 10.568248 7.721673 48 H 6.080287 6.861173 4.186373 11.334261 6.941824 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.336658 1.553673 0.000000 14 C 4.762015 2.550960 1.564248 0.000000 15 C 5.833536 3.921584 2.559088 1.535413 0.000000 16 C 5.437245 2.966189 2.521812 1.506223 2.487749 17 C 7.212057 4.770280 4.811751 3.916944 4.686570 18 C 6.651865 4.352386 4.260642 3.669832 4.361307 19 C 10.305163 8.899000 8.902464 8.914164 9.277676 20 C 7.349557 5.317501 5.267856 4.932938 5.495886 21 C 8.317173 6.335200 6.496780 6.138641 6.788381 22 C 9.185955 7.409274 7.560825 7.335594 7.902892 23 C 9.189430 7.607879 7.598919 7.531717 7.942878 24 C 8.321166 6.784835 6.581401 6.591874 6.877796 25 C 7.358491 5.597820 5.332400 5.232027 5.567063 26 C 3.216637 2.511576 1.526216 2.538014 3.006110 27 C 3.581057 3.564174 2.532110 3.629905 3.685430 28 C 4.220141 4.699101 3.806071 4.780655 4.691454 29 C 4.542594 5.060209 4.349723 5.134342 5.134180 30 C 4.255257 4.381171 3.848753 4.428251 4.667728 31 C 3.599513 3.107386 2.563098 3.124954 3.631360 32 H 3.129125 4.455194 5.201303 6.626715 7.605967 33 H 1.080603 2.859963 3.521880 4.816885 5.830601 34 H 4.312357 2.637322 1.925017 2.510577 3.102150 35 H 4.890753 2.755435 2.167089 1.092520 2.155598 36 H 8.137477 5.728500 5.870758 4.953818 5.686719 37 H 8.555283 6.479447 6.781944 6.302885 7.068871 38 H 10.013963 8.260997 8.516894 8.265680 8.884584 39 H 8.574089 7.250894 6.928448 7.068268 7.214840 40 H 6.824571 5.132165 4.629165 4.609188 4.786330 41 H 3.866442 3.800766 2.722476 3.871694 3.835206 42 H 5.366246 6.104465 5.432528 6.186588 6.103275 43 H 4.921619 5.064251 4.697782 5.102218 5.381327 44 H 2.748659 1.090821 2.189069 2.815670 4.233292 45 H 3.312143 1.090549 2.180852 2.756639 4.192766 46 H 5.999182 4.214098 2.776111 2.167619 1.091813 47 H 6.795995 4.718349 3.511374 2.173256 1.092586 48 H 5.799685 4.243675 2.823017 2.173456 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226411 1.365928 0.000000 19 C 7.736588 6.614947 5.704186 0.000000 20 C 3.596192 2.537570 1.474788 4.229498 0.000000 21 C 4.717038 3.035904 2.503713 3.720472 1.399703 22 C 5.972908 4.412309 3.775662 2.453976 2.420678 23 C 6.317339 5.203701 4.268155 1.436044 2.793455 24 C 5.537452 4.938042 3.764284 2.455222 2.420244 25 C 4.154607 3.755558 2.486372 3.722107 1.399240 26 C 3.866631 6.242952 5.753669 10.278317 6.758717 27 C 4.884772 7.246053 6.565734 10.526872 7.380054 28 C 6.140761 8.539155 7.919687 11.864998 8.761963 29 C 6.585631 8.989618 8.556579 12.904602 9.549837 30 C 5.872351 8.207764 7.956092 12.711674 9.085122 31 C 4.525005 6.841382 6.597608 11.465391 7.750598 32 H 6.780117 7.967181 7.062744 8.829076 7.132987 33 H 5.700982 7.616133 7.188889 11.217067 8.037750 34 H 2.481480 4.224706 3.204937 7.087572 3.796206 35 H 2.119682 4.264088 4.328117 9.794114 5.699110 36 H 3.490837 1.079674 2.207519 6.609673 2.938109 37 H 4.822402 2.754802 2.728482 4.585929 2.160048 38 H 6.860738 5.079419 4.649796 2.673084 3.404078 39 H 6.179354 5.874704 4.633344 2.675286 3.403523 40 H 3.775094 4.020372 2.684438 4.596275 2.149501 41 H 4.907953 7.152640 6.297699 9.772853 6.925345 42 H 7.651317 10.057697 9.634826 13.924545 10.622268 43 H 6.514091 8.762513 8.651950 13.599433 9.855845 44 H 3.363559 5.099496 4.955953 9.799362 6.064667 45 H 2.570084 3.919412 3.501438 8.039132 4.420343 46 H 2.772222 4.812482 4.207000 8.592446 5.106217 47 H 2.698690 4.503772 4.416048 9.461456 5.608342 48 H 3.440152 5.717976 5.414202 10.252436 6.540147 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399222 0.000000 24 C 2.787037 2.424273 1.398647 0.000000 25 C 2.412893 2.787968 2.408521 1.386191 0.000000 26 C 8.012317 9.052137 9.014309 7.922929 6.718124 27 C 8.692160 9.598402 9.362309 8.159028 7.080269 28 C 10.075389 10.982292 10.724426 9.501526 8.446435 29 C 10.825146 11.831701 11.701246 10.534210 9.397813 30 C 10.294991 11.401522 11.433191 10.360118 9.134946 31 C 8.937143 10.067591 10.158326 9.135128 7.878163 32 H 7.880482 8.312147 8.045078 7.305307 6.819426 33 H 9.037168 9.991937 10.050040 9.160595 8.115555 34 H 5.110742 5.994691 5.835174 4.726561 3.549370 35 H 6.792836 8.061717 8.388435 7.536659 6.163756 36 H 2.942335 4.260800 5.270689 5.277369 4.277868 37 H 1.084642 2.134105 3.386311 3.871407 3.400319 38 H 2.147903 1.083961 2.155578 3.405550 3.871893 39 H 3.871035 3.405684 2.155059 1.084010 2.148113 40 H 3.393800 3.871538 3.392017 2.143659 1.083586 41 H 8.256340 9.047707 8.679566 7.423697 6.446630 42 H 11.903501 12.899106 12.741076 11.554632 10.439844 43 H 11.018165 12.176849 12.292340 11.266020 10.008224 44 H 7.000076 8.154108 8.478609 7.726664 6.501367 45 H 5.336842 6.428414 6.730270 6.030420 4.854673 46 H 6.465636 7.451478 7.321096 6.159212 4.928385 47 H 6.815414 7.970583 8.111210 7.135750 5.820666 48 H 7.845775 8.947541 8.940253 7.825752 6.543677 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406048 1.385571 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442499 2.786107 2.381924 1.390373 0.000000 31 C 1.394707 2.379137 2.721585 2.393540 1.384113 32 H 5.588857 5.528837 6.322274 7.096059 7.143951 33 H 3.023894 3.480857 3.855944 3.864168 3.446765 34 H 3.197698 3.607151 4.991988 5.876006 5.636109 35 H 2.754813 4.036821 4.995630 5.051010 4.095062 36 H 7.296122 8.320894 9.608743 10.028325 9.201686 37 H 8.305297 9.125411 10.493558 11.128362 10.474009 38 H 10.022483 10.613295 11.997783 12.816790 12.340929 39 H 8.154242 8.206770 9.497270 10.623188 10.590196 40 H 5.914925 6.162802 7.507644 8.508336 8.336470 41 H 2.145052 1.081632 2.146788 3.402987 3.867632 42 H 3.906949 3.403544 2.146329 1.083172 2.163020 43 H 3.409396 3.869070 3.378801 2.163072 1.083478 44 H 2.742130 3.978670 4.912155 4.969522 4.043580 45 H 3.460846 4.470150 5.690305 6.118081 5.425891 46 H 3.332962 3.680870 4.777343 5.484301 5.256264 47 H 4.013241 4.746076 5.673275 5.998678 5.435546 48 H 2.670727 3.206729 3.962110 4.280321 3.887639 31 32 33 34 35 31 C 0.000000 32 H 6.439208 0.000000 33 H 2.993992 4.160185 0.000000 34 H 4.436748 4.953802 4.880612 0.000000 35 H 2.819281 7.125979 4.743005 3.509954 0.000000 36 H 7.838022 8.776117 8.548858 5.263628 5.209436 37 H 9.094819 8.333059 9.212032 5.639297 6.803544 38 H 10.992808 9.053659 10.825970 7.014369 8.929179 39 H 9.440661 7.361047 9.436581 5.011178 8.075696 40 H 7.137046 6.476403 7.538158 2.776215 5.624078 41 H 3.366581 5.174850 4.046997 3.163944 4.519878 42 H 3.386850 7.860150 4.626326 6.928860 6.059003 43 H 2.134962 7.939351 3.984678 6.557972 4.567198 44 H 2.809845 5.157849 2.720498 3.624576 2.575005 45 H 4.109237 4.588684 3.806982 2.528539 3.066344 46 H 4.263268 7.366493 6.151188 2.671129 3.060886 47 H 4.439942 8.572583 6.761866 3.919048 2.516863 48 H 3.085747 7.837779 5.633305 3.762671 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338279 0.000000 38 H 4.727927 2.459892 0.000000 39 H 6.287879 4.955359 4.299526 0.000000 40 H 4.742965 4.295668 4.955471 2.474563 0.000000 41 H 8.228354 8.801348 10.084878 7.368891 5.484651 42 H 11.092423 12.211502 13.888538 11.603281 9.530816 43 H 9.706875 11.113013 13.084210 11.548875 9.251670 44 H 5.990049 6.998898 8.949968 8.253286 6.082890 45 H 4.825525 5.436160 7.239922 6.608255 4.563875 46 H 5.823835 6.904145 8.479728 6.379631 4.038322 47 H 5.396204 7.008720 8.906562 7.545523 5.146927 48 H 6.715986 8.127181 9.939011 8.087399 5.699911 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950665 2.521032 0.000000 44 H 4.460379 5.965981 4.524010 0.000000 45 H 4.538989 7.172952 6.080314 1.773377 0.000000 46 H 3.519465 6.445614 6.091348 4.761667 4.401847 47 H 4.913964 6.919796 6.017118 4.919026 4.847816 48 H 3.562704 5.182905 4.587441 4.429195 4.751781 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327628 0.0729499 0.0654666 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5805438531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5380930906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000067 -0.000029 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 8.88D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3095 1623. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3664 3558. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000000181 0.000001384 0.000001645 2 9 -0.000000241 0.000000690 0.000000088 3 9 0.000000204 0.000000836 0.000000190 4 8 0.000000688 0.000000871 -0.000001086 5 7 -0.000002511 -0.000001143 -0.000001876 6 7 0.000001935 -0.000002964 0.000002522 7 7 -0.000001224 -0.000004885 0.000000427 8 7 0.000001380 0.000001369 0.000000291 9 7 0.000000391 -0.000003688 0.000000035 10 6 0.000000773 0.000005477 -0.000000153 11 6 0.000004184 0.000003067 0.000001451 12 6 0.000000551 -0.000000763 -0.000001170 13 6 0.000000079 0.000000361 0.000002119 14 6 -0.000000291 -0.000001321 -0.000001243 15 6 -0.000001154 0.000001454 -0.000000498 16 6 -0.000001614 -0.000001452 -0.000000107 17 6 -0.000000782 -0.000000152 -0.000000939 18 6 -0.000000839 -0.000000934 0.000000578 19 6 0.000000374 -0.000000276 -0.000001151 20 6 -0.000000876 -0.000000307 -0.000000522 21 6 -0.000000033 -0.000000358 0.000000154 22 6 -0.000001205 -0.000000578 0.000000123 23 6 -0.000000600 -0.000001633 -0.000001408 24 6 0.000000050 -0.000001066 -0.000002454 25 6 0.000000945 -0.000001412 -0.000001421 26 6 -0.000000061 0.000000584 -0.000000102 27 6 0.000001002 -0.000000053 -0.000000584 28 6 -0.000000793 0.000001250 0.000000973 29 6 -0.000000586 0.000001561 0.000000160 30 6 0.000000498 0.000000578 0.000001358 31 6 -0.000000812 0.000001977 -0.000000843 32 1 0.000000806 -0.000001342 0.000000389 33 1 0.000000510 0.000000257 0.000001374 34 1 -0.000000512 0.000000034 -0.000001014 35 1 -0.000000205 0.000001147 0.000000565 36 1 0.000000240 -0.000000197 -0.000000024 37 1 0.000000416 -0.000001367 -0.000000168 38 1 0.000000118 -0.000001669 -0.000000446 39 1 -0.000000275 -0.000001387 -0.000001058 40 1 -0.000000272 -0.000000332 -0.000000539 41 1 -0.000000366 0.000000209 0.000000293 42 1 -0.000000258 0.000001157 0.000000632 43 1 0.000000171 0.000001424 0.000000998 44 1 0.000000256 0.000001268 0.000001452 45 1 0.000000189 -0.000000228 0.000001672 46 1 0.000000077 0.000000226 -0.000000261 47 1 -0.000000168 0.000001222 -0.000000151 48 1 -0.000000340 0.000001104 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005477 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 0.000003071 RMS 0.000000659 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 DE= 3.12D-10 DEPred=-2.36D-10 R=-1.32D+00 Trust test=-1.32D+00 RLast= 3.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00199 0.00304 0.00442 0.00521 Eigenvalues --- 0.00666 0.00771 0.00852 0.01196 0.01416 Eigenvalues --- 0.01541 0.01593 0.01722 0.01798 0.01896 Eigenvalues --- 0.01926 0.02020 0.02067 0.02106 0.02127 Eigenvalues --- 0.02159 0.02185 0.02208 0.02246 0.02311 Eigenvalues --- 0.02358 0.02363 0.02459 0.02553 0.02629 Eigenvalues --- 0.02874 0.03108 0.03324 0.03829 0.04145 Eigenvalues --- 0.04306 0.04502 0.04763 0.04976 0.05361 Eigenvalues --- 0.05409 0.05502 0.06455 0.06572 0.06916 Eigenvalues --- 0.07404 0.07810 0.08345 0.08726 0.10868 Eigenvalues --- 0.11710 0.12197 0.12830 0.13569 0.13802 Eigenvalues --- 0.14508 0.14707 0.14889 0.15332 0.15406 Eigenvalues --- 0.15599 0.15726 0.15997 0.16123 0.16381 Eigenvalues --- 0.17146 0.17300 0.18351 0.18911 0.19361 Eigenvalues --- 0.20463 0.20917 0.21390 0.21606 0.21929 Eigenvalues --- 0.22291 0.22365 0.22781 0.23092 0.23575 Eigenvalues --- 0.24104 0.24607 0.25208 0.25770 0.27016 Eigenvalues --- 0.27718 0.28272 0.28971 0.29231 0.31182 Eigenvalues --- 0.31544 0.31705 0.32368 0.33687 0.33980 Eigenvalues --- 0.34282 0.34501 0.34776 0.34982 0.35207 Eigenvalues --- 0.35460 0.35526 0.35598 0.35666 0.35681 Eigenvalues --- 0.35894 0.36166 0.36308 0.36615 0.36899 Eigenvalues --- 0.37239 0.37672 0.37758 0.38922 0.39436 Eigenvalues --- 0.40931 0.42454 0.43841 0.44725 0.45133 Eigenvalues --- 0.45276 0.46182 0.47178 0.47644 0.47773 Eigenvalues --- 0.48124 0.49018 0.49539 0.50465 0.50923 Eigenvalues --- 0.52188 0.52257 0.52967 0.54068 0.57744 Eigenvalues --- 0.59939 0.64494 1.28409 Eigenvalue 1 is 1.38D-06 Eigenvector: D33 D34 D36 D30 D19 1 0.23977 0.22829 0.22313 0.22209 0.21874 D17 D37 D31 D35 D38 1 0.21463 0.21165 0.21061 0.20554 0.18890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 170 169 168 167 166 RFO step: Lambda=-2.61627923D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00563 -0.13420 -0.05063 0.00115 1.18931 Iteration 1 RMS(Cart)= 0.00007164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00001 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 -0.00001 -0.00001 1.83771 R7 2.55476 0.00000 0.00001 0.00001 0.00002 2.55478 R8 2.54331 0.00000 0.00000 0.00000 0.00001 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73142 R10 2.49397 0.00000 0.00000 0.00001 0.00001 2.49398 R11 2.56901 0.00000 -0.00001 -0.00001 -0.00001 2.56900 R12 2.49327 0.00000 -0.00001 -0.00001 -0.00001 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 -0.00001 -0.00001 2.93601 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00001 0.00001 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 -0.00001 -0.00001 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00001 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00001 0.00001 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00001 0.00001 2.64416 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00001 2.64307 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00001 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 -0.00001 -0.00001 1.91281 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26040 0.00000 0.00001 0.00001 0.00002 2.26042 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78514 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 -0.00001 -0.00001 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00001 0.00001 1.92921 A13 2.14410 0.00000 0.00000 0.00000 -0.00001 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00001 0.00001 1.95483 A16 1.90520 0.00000 0.00000 -0.00001 0.00000 1.90520 A17 1.85637 0.00000 -0.00001 0.00000 -0.00001 1.85636 A18 1.92896 0.00000 0.00001 0.00001 0.00002 1.92898 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89845 0.00000 -0.00001 -0.00001 -0.00001 1.89844 A21 1.91616 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00001 0.00001 -0.00867 D124 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000434 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-6.591067D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989282 7.925951 6.668454 2 9 0 -2.027990 10.802665 2.837328 3 9 0 2.390999 9.503289 -0.018482 4 8 0 1.075326 8.397737 4.446890 5 7 0 1.120177 11.156045 5.091807 6 7 0 2.129891 10.893226 5.951529 7 7 0 2.734065 12.507375 4.485876 8 7 0 -0.506309 7.357955 6.483832 9 7 0 3.780711 4.283858 11.991900 10 6 0 3.069093 11.728096 5.548230 11 6 0 1.501983 12.113291 4.226216 12 6 0 -0.106666 10.393144 5.136856 13 6 0 -0.065804 9.168194 4.182017 14 6 0 -1.361354 8.310755 4.364328 15 6 0 -1.360458 7.093207 3.428885 16 6 0 -1.492519 7.854237 5.793700 17 6 0 -2.206033 7.240220 8.036240 18 6 0 -0.887207 7.011809 7.763679 19 6 0 2.993684 4.748794 11.278684 20 6 0 0.112488 6.436674 8.682826 21 6 0 -0.104961 6.412553 10.065325 22 6 0 0.834110 5.857566 10.919694 23 6 0 2.016706 5.323038 10.396643 24 6 0 2.249651 5.351360 9.017818 25 6 0 1.301614 5.905149 8.171611 26 6 0 0.050744 9.656761 2.740817 27 6 0 1.176458 9.341375 1.982387 28 6 0 1.295286 9.821982 0.688285 29 6 0 0.327047 10.619299 0.100341 30 6 0 -0.801595 10.940811 0.845948 31 6 0 -0.918329 10.458487 2.138040 32 1 0 4.028846 11.781494 6.041776 33 1 0 0.858028 12.485276 3.442221 34 1 0 0.938930 7.978413 5.313651 35 1 0 -2.220412 8.942556 4.126730 36 1 0 -2.753946 7.027408 8.941889 37 1 0 -1.006127 6.846802 10.484579 38 1 0 0.661295 5.844131 11.989707 39 1 0 3.168046 4.938985 8.615853 40 1 0 1.476399 5.924499 7.102391 41 1 0 1.956640 8.728562 2.413320 42 1 0 0.456210 10.978448 -0.913359 43 1 0 -1.590876 11.560846 0.437882 44 1 0 -0.943667 11.046024 4.885714 45 1 0 -0.221314 10.056350 6.167743 46 1 0 -0.473945 6.482369 3.610630 47 1 0 -2.250566 6.482279 3.596866 48 1 0 -1.354430 7.413664 2.384661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886419 0.000000 3 F 8.726427 5.419546 0.000000 4 O 4.656068 4.243223 4.784641 0.000000 5 N 5.459577 3.888252 5.519206 2.833053 0.000000 6 N 5.960255 5.195615 6.135237 3.098953 1.351931 7 N 7.649171 5.319861 5.425077 4.431937 2.190407 8 N 2.553794 5.241997 7.434846 2.780620 4.359893 9 N 9.350761 12.650772 13.169018 9.009455 10.095379 10 C 7.239828 5.846851 6.033064 4.034767 2.081787 11 C 6.608314 4.013410 5.061612 3.746476 1.345862 12 C 4.091737 3.024404 5.797212 2.419671 1.445403 13 C 4.033889 2.886149 4.877741 1.402120 2.487130 14 C 2.847319 2.997623 5.891630 2.439630 3.844853 15 C 3.720395 3.815182 5.636157 2.944687 5.042371 16 C 1.735119 4.209524 7.182099 2.950105 4.268580 17 C 1.718879 6.304871 9.546346 4.999060 5.921743 18 C 2.540452 6.319882 8.804325 4.095537 5.323832 19 C 8.194170 11.537896 12.271691 7.979240 9.101666 20 C 3.987056 7.603510 9.503078 4.766128 6.015257 21 C 4.706210 8.672662 10.838156 6.074606 6.981229 22 C 6.080262 9.897993 11.634384 6.957574 7.881623 23 C 6.762726 10.174926 11.228954 6.763100 7.935302 24 C 6.292411 9.285116 9.945511 5.617190 7.098143 25 C 4.975430 7.970351 9.011714 4.487510 6.090157 26 C 5.259638 2.375614 3.621336 2.354909 2.986418 27 C 6.427755 3.624193 2.346232 2.640919 3.600651 28 C 7.597031 4.077289 1.342263 4.025415 4.604497 29 C 7.835322 3.615373 2.349360 4.938396 5.082508 30 C 6.912087 2.342803 3.606433 4.791331 4.665496 31 C 5.588134 1.356027 4.063821 3.681324 3.656068 32 H 8.031940 6.921839 6.678284 4.766209 3.123137 33 H 6.782170 3.395022 4.818579 4.214802 2.134646 34 H 4.155610 4.786563 5.732834 0.972476 3.190518 35 H 2.843415 2.271473 6.225938 3.355774 4.121946 36 H 2.455864 7.214239 10.624909 6.061860 6.846722 37 H 4.433991 8.670265 11.353927 6.572026 7.223069 38 H 6.780592 10.751063 12.671934 7.974109 8.718258 39 H 7.115267 9.735136 9.797367 5.807124 7.434010 40 H 4.912883 7.366682 8.021911 3.650952 5.615907 41 H 6.573621 4.512090 2.588924 2.240885 3.710342 42 H 8.869783 4.502200 2.592355 5.981275 6.044370 43 H 7.347655 2.554065 4.505234 5.760733 5.401175 44 H 4.134920 2.330421 6.127900 3.358917 2.077024 45 H 3.528592 3.861700 6.737910 2.719119 2.041216 46 H 4.214396 4.655964 5.523071 2.601578 5.155420 47 H 3.473405 4.392285 6.613725 3.931040 5.953221 48 H 4.613682 3.484812 4.916285 3.335401 5.240012 6 7 8 9 10 6 N 0.000000 7 N 2.262442 0.000000 8 N 4.441963 6.403779 0.000000 9 N 9.104671 11.183117 7.626757 0.000000 10 C 1.319756 1.359455 5.723370 9.871370 0.000000 11 C 2.204435 1.319376 5.634118 11.260483 2.086128 12 C 2.432275 3.600486 3.344612 9.971294 3.469404 13 C 3.305750 4.368264 2.961311 9.982319 4.271675 14 C 4.623544 5.865054 2.476132 10.041743 5.719152 15 C 5.743380 6.869904 3.183137 10.375418 6.752388 16 C 4.730986 6.420757 1.301994 8.886633 5.989603 17 C 6.040754 8.046899 2.304972 7.760698 7.359224 18 C 5.239482 7.352473 1.379460 6.863601 6.542467 19 C 8.177944 10.315291 6.484464 1.159420 9.030749 20 C 5.602746 7.832016 2.463177 5.388919 6.823954 21 C 6.480302 8.737116 3.725850 4.831302 7.663795 22 C 7.191633 9.445836 4.870807 3.508367 8.265040 23 C 7.127331 9.330942 5.081002 2.595468 8.101813 24 C 6.334725 8.484203 4.247684 3.511250 7.305633 25 C 5.522293 7.695840 2.868419 4.834162 6.626675 26 C 4.019996 4.286193 4.427751 11.329752 4.613288 27 C 4.367077 4.326333 5.198910 11.513078 4.689748 28 C 5.435611 4.868585 6.550231 12.830427 5.513504 29 C 6.128759 5.347101 7.216634 13.909522 6.199012 30 C 5.887515 5.310752 6.686538 13.767527 6.141132 31 C 4.901361 4.801069 5.354341 12.542152 5.398226 32 H 2.098379 2.150392 6.350648 9.574972 1.080539 33 H 3.232474 2.146910 6.115736 12.202555 3.146014 34 H 3.212696 4.941581 1.960359 8.143984 4.318882 35 H 5.104913 6.114227 3.317384 10.935165 6.144815 36 H 6.909317 8.944516 3.347115 7.715658 8.217126 37 H 6.837887 9.056245 4.064120 5.635115 8.049968 38 H 8.006856 10.247082 5.828347 3.487866 9.050478 39 H 6.605254 8.632820 4.888539 3.493171 7.450646 40 H 5.141963 7.194591 2.523597 5.648793 6.215611 41 H 4.151471 4.379419 4.951136 10.715961 4.479109 42 H 7.066481 6.056235 8.291734 14.913603 7.010083 43 H 6.685067 5.998941 7.442720 14.673235 6.918016 44 H 3.256696 3.977579 4.043157 10.887815 4.123880 45 H 2.505050 4.191715 2.731752 9.124619 3.742366 46 H 5.631646 6.881722 3.003829 9.653043 6.620050 47 H 6.647503 7.870113 3.484798 10.568158 7.721734 48 H 6.080328 6.861253 4.186361 11.334214 6.941904 11 12 13 14 15 11 C 0.000000 12 C 2.525059 0.000000 13 C 3.336691 1.553669 0.000000 14 C 4.762043 2.550958 1.564254 0.000000 15 C 5.833571 3.921574 2.559084 1.535408 0.000000 16 C 5.437242 2.966157 2.521809 1.506227 2.487761 17 C 7.211969 4.770189 4.811725 3.916947 4.686612 18 C 6.651842 4.352341 4.260634 3.669832 4.361311 19 C 10.305256 8.899039 8.902485 8.914160 9.277616 20 C 7.349562 5.317479 5.267852 4.932932 5.495862 21 C 8.317204 6.335213 6.496800 6.138654 6.788365 22 C 9.186012 7.409301 7.560846 7.335600 7.902857 23 C 9.189486 7.607893 7.598924 7.531704 7.942819 24 C 8.321188 6.784812 6.581376 6.591839 6.877723 25 C 7.358486 5.597775 5.332368 5.231992 5.567006 26 C 3.216682 2.511581 1.526217 2.538019 3.006117 27 C 3.581097 3.564168 2.532109 3.629918 3.685452 28 C 4.220163 4.699093 3.806070 4.780673 4.691490 29 C 4.542613 5.060211 4.349726 5.134360 5.134219 30 C 4.255278 4.381182 3.848755 4.428264 4.667757 31 C 3.599551 3.107405 2.563103 3.124961 3.631373 32 H 3.129119 4.455205 5.201365 6.626773 7.606039 33 H 1.080601 2.859972 3.521902 4.816904 5.830632 34 H 4.312396 2.637319 1.925010 2.510572 3.102115 35 H 4.890775 2.755446 2.167096 1.092522 2.155598 36 H 8.137365 5.728398 5.870729 4.953823 5.686770 37 H 8.555328 6.479484 6.781987 6.302921 7.068881 38 H 10.014037 8.261045 8.516930 8.265698 8.884557 39 H 8.574109 7.250863 6.928412 7.068222 7.214753 40 H 6.824528 5.132077 4.629096 4.609127 4.786260 41 H 3.866484 3.800751 2.722471 3.871702 3.835219 42 H 5.366259 6.104466 5.432530 6.186607 6.103316 43 H 4.921631 5.064263 4.697784 5.102229 5.381356 44 H 2.748673 1.090823 2.189081 2.815671 4.233300 45 H 3.312143 1.090551 2.180851 2.756646 4.192756 46 H 5.999210 4.214074 2.776098 2.167614 1.091815 47 H 6.796028 4.718341 3.511371 2.173251 1.092585 48 H 5.799734 4.243676 2.823016 2.173453 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226411 1.365930 0.000000 19 C 7.736591 6.614960 5.704192 0.000000 20 C 3.596190 2.537577 1.474788 4.229504 0.000000 21 C 4.717049 3.035905 2.503715 3.720475 1.399704 22 C 5.972915 4.412313 3.775664 2.453978 2.420679 23 C 6.317334 5.203711 4.268155 1.436050 2.793457 24 C 5.537433 4.938056 3.764283 2.455237 2.420246 25 C 4.154586 3.755572 2.486371 3.722118 1.399242 26 C 3.866633 6.242934 5.753666 10.278337 6.758716 27 C 4.884785 7.246049 6.565739 10.526881 7.380054 28 C 6.140777 8.539155 7.919694 11.865004 8.761963 29 C 6.585646 8.989615 8.556586 12.904617 9.549840 30 C 5.872357 8.207748 7.956092 12.711695 9.085123 31 C 4.525005 6.841359 6.597604 11.465418 7.750599 32 H 6.780145 7.967106 7.062749 8.829249 7.133030 33 H 5.700970 7.616042 7.188859 11.217145 8.037746 34 H 2.481494 4.224715 3.204955 7.087600 3.796222 35 H 2.119683 4.264085 4.328120 9.794124 5.699112 36 H 3.490836 1.079675 2.207519 6.609686 2.938116 37 H 4.822431 2.754798 2.728491 4.585927 2.160050 38 H 6.860754 5.079423 4.649800 2.673080 3.404081 39 H 6.179329 5.874722 4.633344 2.675302 3.403527 40 H 3.775055 4.020386 2.684433 4.596287 2.149500 41 H 4.907964 7.152639 6.297702 9.772854 6.925341 42 H 7.651332 10.057694 9.634832 13.924556 10.622270 43 H 6.514093 8.762492 8.651947 13.599457 9.855845 44 H 3.363508 5.099366 4.955882 9.799383 6.064621 45 H 2.570053 3.919309 3.501379 8.039159 4.420308 46 H 2.772239 4.812535 4.207007 8.592368 5.106188 47 H 2.698700 4.503832 4.416048 9.461366 5.608305 48 H 3.440163 5.718012 5.414206 10.252379 6.540125 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407963 1.399227 0.000000 24 C 2.787041 2.424280 1.398651 0.000000 25 C 2.412896 2.787972 2.408522 1.386190 0.000000 26 C 8.012338 9.052159 9.014313 7.922904 6.718094 27 C 8.692176 9.598415 9.362304 8.158997 7.080240 28 C 10.075404 10.982304 10.724418 9.501493 8.446406 29 C 10.825168 11.831721 11.701246 10.534181 9.397786 30 C 10.295015 11.401547 11.433196 10.360092 9.134918 31 C 8.937170 10.067620 10.158336 9.135107 7.878135 32 H 7.880536 8.312241 8.045199 7.305408 6.819489 33 H 9.037192 9.991983 10.050083 9.160603 8.115539 34 H 5.110776 5.994723 5.835188 4.726547 3.549352 35 H 6.792861 8.061738 8.388437 7.536636 6.163730 36 H 2.942325 4.260797 5.270703 5.277394 4.277892 37 H 1.084641 2.134100 3.386312 3.871411 3.400323 38 H 2.147906 1.083962 2.155581 3.405558 3.871898 39 H 3.871040 3.405692 2.155063 1.084011 2.148114 40 H 3.393800 3.871540 3.392017 2.143657 1.083585 41 H 8.256348 9.047712 8.679553 7.423660 6.446599 42 H 11.903521 12.899124 12.741073 11.554601 10.439816 43 H 11.018191 12.176877 12.292347 11.265995 10.008195 44 H 7.000061 8.154110 8.478603 7.726626 6.501308 45 H 5.336848 6.428433 6.730273 6.030383 4.854613 46 H 6.465610 7.451430 7.321022 6.159126 4.928320 47 H 6.815383 7.970527 8.111129 7.135660 5.820597 48 H 7.845763 8.947510 8.940197 7.825679 6.543621 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.406049 1.385570 0.000000 29 C 2.823993 2.428310 1.385237 0.000000 30 C 2.442498 2.786105 2.381921 1.390371 0.000000 31 C 1.394707 2.379139 2.721584 2.393541 1.384112 32 H 5.588928 5.528918 6.322333 7.096102 7.143986 33 H 3.023933 3.480895 3.855969 3.864192 3.446789 34 H 3.197687 3.607132 4.991968 5.875992 5.636098 35 H 2.754813 4.036829 4.995641 5.051022 4.095070 36 H 7.296100 8.320888 9.608741 10.028319 9.201667 37 H 8.305341 9.125449 10.493596 11.128409 10.474061 38 H 10.022520 10.613320 11.997807 12.816825 12.340971 39 H 8.154203 8.206724 9.497221 10.623144 10.590155 40 H 5.914863 6.162746 7.507591 8.508282 8.336410 41 H 2.145052 1.081632 2.146788 3.402989 3.867630 42 H 3.906950 3.403544 2.146329 1.083171 2.163019 43 H 3.409393 3.869068 3.378799 2.163070 1.083478 44 H 2.742168 3.978701 4.912188 4.969568 4.043632 45 H 3.460854 4.470140 5.690295 6.118086 5.425910 46 H 3.332962 3.680886 4.777373 5.484333 5.256285 47 H 4.013251 4.746100 5.673317 5.998725 5.435584 48 H 2.670738 3.206756 3.962156 4.280371 3.887677 31 32 33 34 35 31 C 0.000000 32 H 6.439258 0.000000 33 H 2.994029 4.160178 0.000000 34 H 4.436743 4.953905 4.880637 0.000000 35 H 2.819283 7.126022 4.743017 3.509956 0.000000 36 H 7.837995 8.776005 8.548744 5.263635 5.209434 37 H 9.094872 8.333105 9.212072 5.639351 6.803595 38 H 10.992855 9.053760 10.826035 7.014412 8.929215 39 H 9.440627 7.361167 9.436586 5.011150 8.075660 40 H 7.136985 6.476440 7.538105 2.776153 5.624023 41 H 3.366581 5.174951 4.047035 3.163918 4.519882 42 H 3.386850 7.860185 4.626345 6.928844 6.059015 43 H 2.134959 7.939370 3.984690 6.557962 4.567204 44 H 2.809903 5.157837 2.720519 3.624574 2.575016 45 H 4.109264 4.588666 3.806985 2.528529 3.066376 46 H 4.263275 7.366568 6.151212 2.671076 3.060886 47 H 4.439962 8.572647 6.761897 3.919011 2.516869 48 H 3.085766 7.837862 5.633351 3.762635 2.474316 36 37 38 39 40 36 H 0.000000 37 H 2.338243 0.000000 38 H 4.727919 2.459890 0.000000 39 H 6.287910 4.955363 4.299533 0.000000 40 H 4.742994 4.295669 4.955473 2.474566 0.000000 41 H 8.228351 8.801376 10.084893 7.368841 5.484595 42 H 11.092418 12.211548 13.888571 11.603234 9.530763 43 H 9.706849 11.113067 13.084257 11.548835 9.251608 44 H 5.989903 6.998904 8.949990 8.253245 6.082795 45 H 4.825412 5.436194 7.239963 6.608209 4.563769 46 H 5.823899 6.904143 8.479685 6.379529 4.038249 47 H 5.396280 7.008715 8.906512 7.545419 5.146853 48 H 6.716032 8.127196 9.938989 8.087310 5.699840 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950662 2.521032 0.000000 44 H 4.460397 5.966026 4.524061 0.000000 45 H 4.538964 7.172957 6.080338 1.773372 0.000000 46 H 3.519472 6.445649 6.091370 4.761662 4.401816 47 H 4.913975 6.919848 6.017159 4.919033 4.847809 48 H 3.562718 5.182956 4.587479 4.429224 4.751783 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773574 1.771999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327626 0.0729492 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5774252007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5349745339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000139 0.000023 -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 7.66D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3673 3562. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2937 914. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000001113 -0.000001020 0.000000004 2 9 0.000000426 0.000001153 0.000000239 3 9 -0.000000353 0.000001096 -0.000000281 4 8 0.000001617 0.000002282 -0.000002231 5 7 0.000007219 0.000000641 0.000001967 6 7 -0.000001516 0.000002178 -0.000002188 7 7 0.000001823 -0.000000854 -0.000001348 8 7 0.000000400 -0.000003095 -0.000000047 9 7 -0.000000118 -0.000001998 -0.000002406 10 6 0.000000231 -0.000004771 0.000003340 11 6 -0.000005239 0.000000386 0.000001635 12 6 0.000001663 0.000001891 0.000001463 13 6 -0.000003296 -0.000000546 -0.000001074 14 6 -0.000000895 0.000002657 0.000001269 15 6 0.000000589 -0.000000634 -0.000000518 16 6 -0.000001242 0.000002294 -0.000001604 17 6 0.000001224 -0.000001112 0.000000215 18 6 -0.000001661 0.000001819 0.000000273 19 6 -0.000002473 -0.000000599 -0.000001178 20 6 -0.000000082 -0.000000154 -0.000000488 21 6 -0.000000129 -0.000001893 -0.000000118 22 6 0.000003224 -0.000002163 -0.000001202 23 6 -0.000000241 -0.000000829 -0.000001159 24 6 0.000000562 -0.000002441 0.000002530 25 6 -0.000000775 -0.000000251 -0.000000109 26 6 0.000001569 0.000001445 -0.000000421 27 6 -0.000001477 0.000001051 0.000001101 28 6 -0.000000115 0.000000483 0.000000036 29 6 0.000000662 0.000000759 0.000001156 30 6 -0.000001131 0.000001396 0.000000740 31 6 -0.000000288 0.000001250 0.000001003 32 1 0.000000398 -0.000000219 0.000000898 33 1 0.000000288 0.000000360 -0.000000119 34 1 -0.000000659 -0.000001892 0.000003060 35 1 0.000001168 0.000000375 0.000000429 36 1 0.000000030 0.000000086 -0.000000450 37 1 0.000000016 -0.000000596 -0.000000351 38 1 -0.000000044 -0.000001724 -0.000001233 39 1 -0.000000901 -0.000000944 -0.000000982 40 1 -0.000000248 -0.000000895 -0.000001564 41 1 0.000000152 0.000000377 0.000000088 42 1 -0.000000079 0.000001644 0.000000109 43 1 0.000000035 0.000001243 0.000000665 44 1 0.000000764 -0.000000322 -0.000000405 45 1 0.000000428 -0.000000467 -0.000000098 46 1 -0.000000916 0.000000538 -0.000000406 47 1 -0.000001002 0.000000788 -0.000000380 48 1 -0.000000723 0.000001226 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007219 RMS 0.000001505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003743 RMS 0.000000802 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 DE= 1.18D-10 DEPred=-6.59D-10 R=-1.79D-01 Trust test=-1.79D-01 RLast= 3.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 ITU= -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00005 0.00206 0.00283 0.00447 0.00523 Eigenvalues --- 0.00707 0.00816 0.00904 0.01159 0.01513 Eigenvalues --- 0.01576 0.01594 0.01752 0.01878 0.01898 Eigenvalues --- 0.01924 0.02033 0.02075 0.02112 0.02135 Eigenvalues --- 0.02171 0.02198 0.02216 0.02280 0.02302 Eigenvalues --- 0.02343 0.02386 0.02470 0.02583 0.02651 Eigenvalues --- 0.02872 0.03228 0.03483 0.04047 0.04227 Eigenvalues --- 0.04345 0.04522 0.04918 0.04988 0.05401 Eigenvalues --- 0.05492 0.05570 0.06279 0.06560 0.06985 Eigenvalues --- 0.07756 0.07984 0.08374 0.09076 0.10877 Eigenvalues --- 0.11748 0.12320 0.12923 0.13656 0.13833 Eigenvalues --- 0.14520 0.14769 0.15066 0.15341 0.15456 Eigenvalues --- 0.15593 0.15730 0.15997 0.16156 0.16394 Eigenvalues --- 0.17363 0.17553 0.18509 0.19091 0.19196 Eigenvalues --- 0.20392 0.21012 0.21470 0.21615 0.21962 Eigenvalues --- 0.22293 0.22380 0.22801 0.23399 0.23559 Eigenvalues --- 0.24113 0.24645 0.25371 0.25986 0.27407 Eigenvalues --- 0.27905 0.28249 0.29094 0.29422 0.31397 Eigenvalues --- 0.31712 0.31929 0.32470 0.33911 0.33993 Eigenvalues --- 0.34304 0.34511 0.34742 0.35012 0.35229 Eigenvalues --- 0.35501 0.35525 0.35603 0.35704 0.35765 Eigenvalues --- 0.36048 0.36318 0.36520 0.36629 0.37184 Eigenvalues --- 0.37554 0.37829 0.38078 0.39293 0.40607 Eigenvalues --- 0.41149 0.42539 0.43962 0.44809 0.45196 Eigenvalues --- 0.45454 0.46380 0.47315 0.47571 0.47839 Eigenvalues --- 0.48470 0.49405 0.49746 0.50466 0.51039 Eigenvalues --- 0.52284 0.52753 0.52960 0.54342 0.57778 Eigenvalues --- 0.60397 0.64770 1.28481 Eigenvalue 1 is 4.52D-05 Eigenvector: D15 D16 D18 D19 D14 1 0.30983 0.30394 0.29728 0.29139 0.27259 D17 D30 D31 D32 D33 1 0.26004 0.20934 0.20225 0.19676 0.16897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 171 170 169 168 167 RFO step: Lambda=-3.67028045D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03855 -0.00889 0.28816 0.66000 0.02218 Iteration 1 RMS(Cart)= 0.00009200 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 3.27890 0.00000 0.00000 0.00000 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83771 0.00000 0.00001 0.00000 0.00001 1.83772 R7 2.55478 0.00000 -0.00001 0.00000 -0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49398 0.00000 0.00000 0.00000 -0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00001 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00001 2.49327 R13 2.46041 0.00000 0.00000 0.00000 0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 -0.00001 0.00000 -0.00001 2.95600 R22 2.88413 0.00000 0.00001 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00001 0.00000 0.00000 2.90150 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 -0.00001 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 -0.00001 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64416 0.00000 -0.00001 0.00000 -0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64307 0.00000 -0.00001 0.00000 -0.00001 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 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0.00000 3.13317 D105 -0.02554 0.00000 0.00000 0.00001 0.00001 -0.02553 D106 3.10528 0.00000 0.00002 0.00000 0.00002 3.10529 D107 -3.13268 0.00000 0.00000 0.00001 0.00001 -3.13267 D108 -0.00186 0.00000 0.00002 0.00000 0.00001 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 -0.00001 0.00000 -0.00001 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00001 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00001 0.00000 0.00000 3.13888 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 -0.00001 -0.00001 3.13226 D122 0.00125 0.00000 -0.00001 0.00000 -0.00001 0.00124 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00868 D124 -3.13968 0.00000 -0.00001 0.00000 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000499 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-9.808955D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989286 7.925899 6.668440 2 9 0 -2.028061 10.802618 2.837272 3 9 0 2.391025 9.503373 -0.018446 4 8 0 1.075311 8.397810 4.446912 5 7 0 1.120157 11.156036 5.091861 6 7 0 2.129766 10.893226 5.951698 7 7 0 2.734199 12.507181 4.485942 8 7 0 -0.506305 7.357950 6.483814 9 7 0 3.780776 4.283903 11.991854 10 6 0 3.069070 11.727979 5.548407 11 6 0 1.502101 12.113177 4.226217 12 6 0 -0.106724 10.393197 5.136839 13 6 0 -0.065838 9.168233 4.182015 14 6 0 -1.361369 8.310771 4.364321 15 6 0 -1.360462 7.093233 3.428861 16 6 0 -1.492525 7.854226 5.793684 17 6 0 -2.206023 7.240180 8.036224 18 6 0 -0.887194 7.011801 7.763663 19 6 0 2.993723 4.748841 11.278669 20 6 0 0.112509 6.436682 8.682811 21 6 0 -0.104907 6.412629 10.065318 22 6 0 0.834172 5.857658 10.919689 23 6 0 2.016738 5.323075 10.396634 24 6 0 2.249648 5.351319 9.017804 25 6 0 1.301606 5.905096 8.171593 26 6 0 0.050718 9.656791 2.740811 27 6 0 1.176458 9.341439 1.982407 28 6 0 1.295289 9.822028 0.688299 29 6 0 0.327022 10.619290 0.100323 30 6 0 -0.801647 10.940769 0.845905 31 6 0 -0.918379 10.458468 2.138006 32 1 0 4.028779 11.781360 6.042040 33 1 0 0.858247 12.485127 3.442121 34 1 0 0.938898 7.978460 5.313663 35 1 0 -2.220435 8.942563 4.126735 36 1 0 -2.753932 7.027360 8.941873 37 1 0 -1.006051 6.846924 10.484571 38 1 0 0.661382 5.844276 11.989706 39 1 0 3.168018 4.938894 8.615835 40 1 0 1.476364 5.924383 7.102365 41 1 0 1.956659 8.728666 2.413363 42 1 0 0.456185 10.978425 -0.913383 43 1 0 -1.590951 11.560756 0.437811 44 1 0 -0.943683 11.046103 4.885624 45 1 0 -0.221455 10.056420 6.167721 46 1 0 -0.473956 6.482388 3.610607 47 1 0 -2.250577 6.482309 3.596819 48 1 0 -1.354423 7.413710 2.384643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886442 0.000000 3 F 8.726432 5.419546 0.000000 4 O 4.656053 4.243225 4.784642 0.000000 5 N 5.459570 3.888361 5.519207 2.832981 0.000000 6 N 5.960154 5.195708 6.135354 3.098928 1.351924 7 N 7.649165 5.320034 5.424956 4.431745 2.190402 8 N 2.553790 5.242017 7.434833 2.780608 4.359859 9 N 9.350755 12.650795 13.168964 9.009436 10.095297 10 C 7.239749 5.846990 6.033115 4.034649 2.081781 11 C 6.608351 4.013574 5.061465 3.746306 1.345861 12 C 4.091763 3.024428 5.797198 2.419664 1.445401 13 C 4.033888 2.886150 4.877742 1.402121 2.487120 14 C 2.847315 2.997608 5.891639 2.439632 3.844844 15 C 3.720386 3.815127 5.636165 2.944713 5.042362 16 C 1.735116 4.209535 7.182097 2.950094 4.268561 17 C 1.718879 6.304898 9.546340 4.999042 5.921712 18 C 2.540449 6.319905 8.804311 4.095520 5.323784 19 C 8.194163 11.537925 12.271660 7.979235 9.101593 20 C 3.987053 7.603536 9.503058 4.766115 6.015196 21 C 4.706209 8.672668 10.838112 6.074565 6.981115 22 C 6.080261 9.898003 11.634338 6.957539 7.881508 23 C 6.762721 10.174956 11.228930 6.763096 7.935232 24 C 6.292408 9.285172 9.945520 5.617226 7.098135 25 C 4.975426 7.970406 9.011724 4.487546 6.090159 26 C 5.259646 2.375615 3.621336 2.354911 2.986449 27 C 6.427758 3.624193 2.346234 2.640919 3.600644 28 C 7.597037 4.077290 1.342263 4.025415 4.604521 29 C 7.835331 3.615372 2.349359 4.938395 5.082579 30 C 6.912099 2.342801 3.606434 4.791332 4.665599 31 C 5.588148 1.356026 4.063822 3.681326 3.656158 32 H 8.031824 6.921978 6.678395 4.766112 3.123132 33 H 6.782271 3.395210 4.818277 4.214604 2.134649 34 H 4.155576 4.786567 5.732837 0.972481 3.190461 35 H 2.843414 2.271459 6.225962 3.355772 4.121952 36 H 2.455863 7.214265 10.624902 6.061840 6.846687 37 H 4.433990 8.670248 11.353864 6.571958 7.222917 38 H 6.780590 10.751060 12.671874 7.974058 8.718115 39 H 7.115261 9.735209 9.797398 5.807189 7.434042 40 H 4.912880 7.366762 8.021953 3.651043 5.615977 41 H 6.573620 4.512091 2.588927 2.240885 3.710285 42 H 8.869792 4.502199 2.592353 5.981275 6.044449 43 H 7.347671 2.554066 4.505234 5.760735 5.401304 44 H 4.135045 2.330430 6.127822 3.358907 2.077030 45 H 3.528559 3.861674 6.737921 2.719149 2.041213 46 H 4.214374 4.655929 5.523088 2.601630 5.155415 47 H 3.473398 4.392208 6.613732 3.931072 5.953212 48 H 4.613679 3.484732 4.916290 3.335418 5.239999 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441868 6.403666 0.000000 9 N 9.104531 11.182860 7.626752 0.000000 10 C 1.319753 1.359458 5.723237 9.871110 0.000000 11 C 2.204434 1.319379 5.634059 11.260330 2.086134 12 C 2.432265 3.600478 3.344657 9.971328 3.469395 13 C 3.305761 4.368198 2.961320 9.982321 4.271648 14 C 4.623512 5.865009 2.476136 10.041743 5.719105 15 C 5.743374 6.869826 3.183142 10.375429 6.752340 16 C 4.730906 6.420699 1.301997 8.886632 5.989513 17 C 6.040618 8.046838 2.304971 7.760693 7.359088 18 C 5.239344 7.352357 1.379460 6.863598 6.542303 19 C 8.177806 10.315054 6.484465 1.159420 9.030501 20 C 5.602597 7.831854 2.463180 5.388915 6.823750 21 C 6.480076 8.736906 3.725846 4.831310 7.663522 22 C 7.191414 9.445600 4.870805 3.508378 8.264750 23 C 7.127188 9.330724 5.081006 2.595465 8.101574 24 C 6.334675 8.484040 4.247700 3.511226 7.305475 25 C 5.522248 7.695705 2.868436 4.834145 6.626537 26 C 4.020076 4.286173 4.427755 11.329743 4.613336 27 C 4.367162 4.326218 5.198902 11.513044 4.689766 28 C 5.435732 4.868532 6.550223 12.830388 5.513583 29 C 6.128908 5.347175 7.216628 13.909496 6.199164 30 C 5.887662 5.310906 6.686541 13.767522 6.141309 31 C 4.901474 4.801182 5.354350 12.542155 5.398355 32 H 2.098380 2.150394 6.350489 9.574637 1.080539 33 H 3.232474 2.146916 6.115705 12.202427 3.146022 34 H 3.212649 4.941411 1.960331 8.143971 4.318753 35 H 5.104882 6.114240 3.317387 10.935162 6.144799 36 H 6.909166 8.944459 3.347114 7.715657 8.216981 37 H 6.837606 9.056022 4.064106 5.635131 8.049660 38 H 8.006596 10.246821 5.828340 3.487892 9.050152 39 H 6.605276 8.632682 4.888558 3.493135 7.450542 40 H 5.142020 7.194515 2.523628 5.648769 6.215563 41 H 4.151518 4.379193 4.951123 10.715915 4.479044 42 H 7.066644 6.056331 8.291727 14.913574 7.010259 43 H 6.685228 5.999167 7.442727 14.673240 6.918233 44 H 3.256681 3.977601 4.043264 10.887901 4.123884 45 H 2.505024 4.191718 2.731812 9.124711 3.742354 46 H 5.631658 6.881614 3.003827 9.653051 6.619995 47 H 6.647484 7.870046 3.484820 10.568199 7.721683 48 H 6.080336 6.861176 4.186361 11.334217 6.941874 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336627 1.553672 0.000000 14 C 4.762020 2.550964 1.564250 0.000000 15 C 5.833514 3.921582 2.559085 1.535410 0.000000 16 C 5.437224 2.966186 2.521811 1.506225 2.487758 17 C 7.211965 4.770221 4.811727 3.916948 4.686615 18 C 6.651790 4.352377 4.260638 3.669836 4.361321 19 C 10.305119 8.899079 8.902497 8.914168 9.277639 20 C 7.349476 5.317518 5.267860 4.932939 5.495880 21 C 8.317081 6.335206 6.496779 6.138648 6.788387 22 C 9.185870 7.409302 7.560832 7.335599 7.902884 23 C 9.189363 7.607935 7.598938 7.531715 7.942846 24 C 8.321110 6.784904 6.581426 6.591867 6.877750 25 C 7.358428 5.597872 5.332420 5.232019 5.567026 26 C 3.216641 2.511580 1.526218 2.538020 3.006105 27 C 3.580957 3.564153 2.532108 3.629925 3.685461 28 C 4.220071 4.699083 3.806070 4.780677 4.691483 29 C 4.542632 5.060211 4.349725 5.134355 5.134184 30 C 4.255386 4.381194 3.848756 4.428253 4.667704 31 C 3.599640 3.107417 2.563104 3.124952 3.631329 32 H 3.129124 4.455197 5.201348 6.626721 7.605995 33 H 1.080603 2.859967 3.521812 4.816887 5.830555 34 H 4.312264 2.637338 1.925015 2.510560 3.102122 35 H 4.890804 2.755435 2.167088 1.092521 2.155598 36 H 8.137369 5.728425 5.870727 4.953823 5.686774 37 H 8.555189 6.479436 6.781939 6.302901 7.068898 38 H 10.013875 8.261020 8.516900 8.265689 8.884583 39 H 8.574052 7.250985 6.928485 7.068259 7.214777 40 H 6.824519 5.132228 4.629190 4.609172 4.786275 41 H 3.866262 3.800728 2.722470 3.871716 3.835254 42 H 5.366292 6.104469 5.432530 6.186602 6.103278 43 H 4.921804 5.064285 4.697786 5.102215 5.381289 44 H 2.748695 1.090823 2.189080 2.815717 4.233325 45 H 3.312149 1.090550 2.180854 2.756619 4.192752 46 H 5.999131 4.214104 2.776119 2.167619 1.091814 47 H 6.795985 4.718348 3.511371 2.173252 1.092586 48 H 5.799666 4.243663 2.823004 2.173452 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226415 1.365927 0.000000 19 C 7.736594 6.614951 5.704189 0.000000 20 C 3.596195 2.537573 1.474789 4.229501 0.000000 21 C 4.717048 3.035910 2.503716 3.720473 1.399704 22 C 5.972916 4.412315 3.775665 2.453976 2.420679 23 C 6.317341 5.203704 4.268155 1.436047 2.793456 24 C 5.537450 4.938046 3.764286 2.455227 2.420247 25 C 4.154603 3.755561 2.486372 3.722111 1.399243 26 C 3.866636 6.242939 5.753668 10.278340 6.758720 27 C 4.884783 7.246045 6.565729 10.526866 7.380042 28 C 6.140775 8.539153 7.919684 11.864985 8.761950 29 C 6.585643 8.989618 8.556581 12.904607 9.549834 30 C 5.872357 8.207759 7.956097 12.711702 9.085130 31 C 4.525009 6.841373 6.597614 11.465431 7.750611 32 H 6.780034 7.966922 7.062541 8.828927 7.132772 33 H 5.700984 7.616102 7.188853 11.217035 8.037702 34 H 2.481466 4.224681 3.204925 7.087598 3.796203 35 H 2.119682 4.264085 4.328120 9.794126 5.699114 36 H 3.490838 1.079674 2.207517 6.609675 2.938111 37 H 4.822420 2.754812 2.728489 4.585928 2.160049 38 H 6.860750 5.079427 4.649800 2.673082 3.404080 39 H 6.179349 5.874708 4.633345 2.675292 3.403526 40 H 3.775082 4.020372 2.684437 4.596280 2.149502 41 H 4.907962 7.152628 6.297686 9.772828 6.925321 42 H 7.651329 10.057698 9.634828 13.924545 10.622264 43 H 6.514095 8.762510 8.651958 13.599472 9.855858 44 H 3.363611 5.099494 4.955996 9.799475 6.064729 45 H 2.570055 3.919314 3.501421 8.039251 4.420375 46 H 2.772229 4.812525 4.207009 8.592390 5.106201 47 H 2.698707 4.503851 4.416080 9.461417 5.608348 48 H 3.440159 5.718016 5.414212 10.252395 6.540138 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012316 9.052141 9.014319 7.922943 6.718134 27 C 8.692138 9.598380 9.362293 8.159020 7.080263 28 C 10.075368 10.982268 10.724404 9.501511 8.446424 29 C 10.825141 11.831695 11.701241 10.534205 9.397810 30 C 10.295002 11.401537 11.433206 10.360130 9.134953 31 C 8.937160 10.067614 10.158352 9.135152 7.878179 32 H 7.880191 8.311872 8.044889 7.305198 6.819307 33 H 9.037126 9.991894 10.049992 9.160539 8.115496 34 H 5.110732 5.994689 5.835186 4.726584 3.549388 35 H 6.792849 8.061730 8.388442 7.536659 6.163753 36 H 2.942339 4.260804 5.270693 5.277375 4.277873 37 H 1.084641 2.134103 3.386311 3.871410 3.400322 38 H 2.147904 1.083962 2.155579 3.405554 3.871896 39 H 3.871038 3.405688 2.155061 1.084011 2.148114 40 H 3.393802 3.871540 3.392017 2.143660 1.083586 41 H 8.256300 9.047665 8.679532 7.423676 6.446615 42 H 11.903495 12.899097 12.741067 11.554623 10.439836 43 H 11.018186 12.176876 12.292365 11.266037 10.008234 44 H 7.000133 8.154181 8.478701 7.726761 6.501451 45 H 5.336859 6.428464 6.730362 6.030531 4.854761 46 H 6.465629 7.451454 7.321047 6.159149 4.928334 47 H 6.815440 7.970589 8.111182 7.135702 5.820630 48 H 7.845777 8.947528 8.940217 7.825702 6.543638 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442497 2.786107 2.381924 1.390373 0.000000 31 C 1.394708 2.379139 2.721586 2.393541 1.384111 32 H 5.588996 5.528975 6.322460 7.096295 7.144189 33 H 3.023810 3.480631 3.855728 3.864085 3.446829 34 H 3.197691 3.607134 4.991969 5.875993 5.636101 35 H 2.754822 4.036846 4.995660 5.051034 4.095073 36 H 7.296105 8.320883 9.608738 10.028322 9.201678 37 H 8.305296 9.125390 10.493539 11.128362 10.474026 38 H 10.022487 10.613269 11.997756 12.816785 12.340948 39 H 8.154264 8.206771 9.497260 10.623187 10.590210 40 H 5.914938 6.162807 7.507641 8.508333 8.336471 41 H 2.145052 1.081632 2.146788 3.402988 3.867632 42 H 3.906949 3.403545 2.146330 1.083172 2.163020 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742124 3.978636 4.912117 4.969503 4.043587 45 H 3.460852 4.470146 5.690300 6.118085 5.425903 46 H 3.332966 3.680907 4.777375 5.484307 5.256246 47 H 4.013234 4.746106 5.673304 5.998676 5.435512 48 H 2.670709 3.206757 3.962140 4.280318 3.887598 31 32 33 34 35 31 C 0.000000 32 H 6.439402 0.000000 33 H 2.994071 4.160186 0.000000 34 H 4.436746 4.953781 4.880495 0.000000 35 H 2.819284 7.125997 4.743072 3.509940 0.000000 36 H 7.838008 8.775803 8.548821 5.263601 5.209432 37 H 9.094839 8.332723 9.212006 5.639281 6.803566 38 H 10.992834 9.053346 10.825935 7.014364 8.929197 39 H 9.440689 7.361024 9.436525 5.011215 8.075693 40 H 7.137057 6.476364 7.538091 2.776249 5.624065 41 H 3.366583 5.174932 4.046709 3.163920 4.519901 42 H 3.386850 7.860409 4.626253 6.928846 6.059028 43 H 2.134960 7.939610 3.984834 6.557966 4.567203 44 H 2.809868 5.157837 2.720559 3.624605 2.575051 45 H 4.109252 4.588649 3.807003 2.528587 3.066305 46 H 4.263248 7.366519 6.151101 2.671103 3.060889 47 H 4.439902 8.572594 6.761845 3.919027 2.516857 48 H 3.085696 7.837843 5.633244 3.762635 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338282 0.000000 38 H 4.727932 2.459891 0.000000 39 H 6.287884 4.955362 4.299529 0.000000 40 H 4.742969 4.295670 4.955473 2.474565 0.000000 41 H 8.228339 8.801307 10.084830 7.368882 5.484654 42 H 11.092422 12.211502 13.888531 11.603274 9.530809 43 H 9.706868 11.113042 13.084243 11.548893 9.251670 44 H 5.990030 6.998943 8.950040 8.253397 6.082975 45 H 4.825408 5.436143 7.239963 6.608394 4.563976 46 H 5.823890 6.904158 8.479710 6.379550 4.038254 47 H 5.396300 7.008774 8.906578 7.545451 5.146866 48 H 6.716038 8.127204 9.939005 8.087332 5.699856 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460333 5.965961 4.524032 0.000000 45 H 4.538977 7.172957 6.080330 1.773375 0.000000 46 H 3.519524 6.445618 6.091317 4.761703 4.401852 47 H 4.914013 6.919794 6.017065 4.919066 4.847798 48 H 3.562751 5.182902 4.587384 4.429209 4.751759 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773576 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327626 0.0729499 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5802949370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5378442029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000093 0.000015 -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 6.88D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3661 3557. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3672 3574. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000501 0.000000134 0.000000372 2 9 0.000000030 0.000000874 0.000000634 3 9 -0.000000134 0.000000926 -0.000000002 4 8 0.000000055 -0.000000677 -0.000000137 5 7 -0.000000361 0.000001510 0.000000639 6 7 0.000000899 -0.000001259 0.000000399 7 7 0.000000106 0.000000468 0.000001272 8 7 -0.000000014 -0.000000357 -0.000001005 9 7 0.000000047 -0.000002177 -0.000000823 10 6 0.000000628 -0.000000546 -0.000000254 11 6 0.000001092 -0.000000733 -0.000000218 12 6 0.000000148 0.000000325 0.000000392 13 6 -0.000000216 0.000000577 0.000000371 14 6 -0.000000253 0.000000426 0.000000104 15 6 -0.000001202 0.000000727 -0.000000640 16 6 0.000000800 0.000000634 0.000001406 17 6 -0.000000484 0.000000181 0.000000006 18 6 0.000000139 -0.000000036 -0.000000851 19 6 -0.000000638 -0.000001405 -0.000001642 20 6 0.000000246 -0.000000823 -0.000000472 21 6 -0.000000035 -0.000001137 -0.000000745 22 6 -0.000000223 -0.000000981 -0.000000484 23 6 0.000000359 -0.000001851 -0.000000520 24 6 -0.000000552 -0.000001002 -0.000001356 25 6 -0.000000289 -0.000000739 -0.000000433 26 6 0.000000234 0.000000821 0.000000355 27 6 -0.000000281 0.000000436 0.000000158 28 6 -0.000000782 0.000000916 -0.000000130 29 6 -0.000000076 0.000001309 0.000000531 30 6 0.000000436 0.000001164 0.000000119 31 6 0.000000220 0.000001393 0.000000946 32 1 0.000000510 -0.000000681 0.000000611 33 1 0.000000844 0.000000246 0.000001221 34 1 0.000000020 -0.000000159 0.000000044 35 1 0.000000211 0.000000458 0.000000439 36 1 -0.000000059 -0.000000331 0.000000025 37 1 0.000000162 -0.000000749 -0.000000256 38 1 0.000000110 -0.000001625 -0.000000772 39 1 -0.000000405 -0.000001099 -0.000000956 40 1 -0.000000310 -0.000000459 -0.000000674 41 1 -0.000000173 0.000000421 0.000000153 42 1 -0.000000127 0.000001338 0.000000746 43 1 0.000000032 0.000001522 0.000000825 44 1 0.000000603 0.000000232 0.000000505 45 1 0.000000136 -0.000000335 0.000000639 46 1 -0.000000208 0.000000546 -0.000000289 47 1 -0.000000371 0.000000811 -0.000000173 48 1 -0.000000372 0.000000767 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002177 RMS 0.000000709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000940 RMS 0.000000235 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 DE= -6.06D-10 DEPred=-9.81D-10 R= 6.18D-01 Trust test= 6.18D-01 RLast= 4.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 ITU= 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00270 0.00293 0.00404 0.00658 Eigenvalues --- 0.00703 0.00820 0.00977 0.01049 0.01543 Eigenvalues --- 0.01627 0.01767 0.01844 0.01886 0.01913 Eigenvalues --- 0.01941 0.02028 0.02063 0.02111 0.02147 Eigenvalues --- 0.02182 0.02200 0.02251 0.02286 0.02322 Eigenvalues --- 0.02385 0.02405 0.02475 0.02687 0.02770 Eigenvalues --- 0.03039 0.03141 0.03310 0.04231 0.04325 Eigenvalues --- 0.04396 0.04894 0.04966 0.05229 0.05416 Eigenvalues --- 0.05648 0.05768 0.06391 0.06752 0.07465 Eigenvalues --- 0.08024 0.08092 0.08489 0.08579 0.11024 Eigenvalues --- 0.11875 0.12595 0.13282 0.13675 0.13796 Eigenvalues --- 0.14151 0.14735 0.15089 0.15291 0.15521 Eigenvalues --- 0.15627 0.15784 0.15990 0.16202 0.16208 Eigenvalues --- 0.16498 0.18311 0.18825 0.19274 0.19901 Eigenvalues --- 0.20978 0.21040 0.21452 0.21879 0.22055 Eigenvalues --- 0.22393 0.22601 0.22846 0.23444 0.23645 Eigenvalues --- 0.23916 0.24608 0.25392 0.25909 0.27188 Eigenvalues --- 0.28149 0.28688 0.28923 0.30127 0.31453 Eigenvalues --- 0.31741 0.32207 0.32288 0.33300 0.33936 Eigenvalues --- 0.34281 0.34473 0.34759 0.34993 0.35303 Eigenvalues --- 0.35459 0.35520 0.35586 0.35707 0.35779 Eigenvalues --- 0.36040 0.36367 0.36625 0.36643 0.36779 Eigenvalues --- 0.37508 0.38107 0.38348 0.39001 0.40849 Eigenvalues --- 0.41719 0.43067 0.43624 0.44901 0.45255 Eigenvalues --- 0.45576 0.46384 0.47124 0.47724 0.48238 Eigenvalues --- 0.48532 0.49085 0.49811 0.50647 0.51526 Eigenvalues --- 0.52492 0.52708 0.53541 0.54589 0.57926 Eigenvalues --- 0.61438 0.64422 1.28518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 172 171 170 169 168 RFO step: Lambda=-3.37974626D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.47058 0.10098 0.07699 0.22014 0.13130 Iteration 1 RMS(Cart)= 0.00002734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95481 0.00000 0.00000 0.00000 0.00001 1.95482 A16 1.90521 0.00000 0.00000 0.00000 -0.00001 1.90520 A17 1.85636 0.00000 0.00000 0.00001 0.00001 1.85637 A18 1.92898 0.00000 0.00000 -0.00001 -0.00001 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 -0.00001 1.90704 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91545 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90343 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15626 0.00000 0.00000 0.00000 -0.00001 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10086 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09320 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14025 0.00000 0.00000 0.00000 -0.00001 3.14024 A85 3.14358 0.00000 0.00000 0.00001 0.00000 3.14358 D1 -0.00051 0.00000 0.00000 0.00001 0.00001 -0.00050 D2 3.12894 0.00000 -0.00001 0.00001 0.00000 3.12894 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21921 0.00000 0.00000 0.00000 -0.00001 1.21920 D6 -0.89757 0.00000 -0.00001 0.00000 -0.00001 -0.89758 D7 -2.99646 0.00000 -0.00001 -0.00001 -0.00001 -2.99647 D8 0.00640 0.00000 0.00000 0.00000 0.00001 0.00641 D9 3.08282 0.00000 0.00000 0.00001 0.00001 3.08283 D10 -0.00807 0.00000 -0.00001 0.00000 -0.00001 -0.00808 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -3.07707 0.00000 0.00000 -0.00001 -0.00001 -3.07707 D13 0.06889 0.00000 0.00001 0.00000 0.00001 0.06889 D14 -1.60383 0.00000 0.00003 0.00000 0.00003 -1.60379 D15 2.53731 0.00000 0.00004 0.00001 0.00004 2.53735 D16 0.49181 0.00000 0.00004 0.00000 0.00004 0.49185 D17 1.45816 0.00000 0.00003 0.00000 0.00003 1.45819 D18 -0.68389 0.00000 0.00003 0.00001 0.00004 -0.68385 D19 -2.72940 0.00000 0.00003 0.00001 0.00004 -2.72936 D20 -0.00292 0.00000 0.00000 0.00000 -0.00001 -0.00292 D21 3.13186 0.00000 -0.00001 0.00000 0.00000 3.13186 D22 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D23 -3.13635 0.00000 0.00000 -0.00001 0.00000 -3.13635 D24 0.00577 0.00000 0.00001 0.00000 0.00001 0.00578 D25 -3.14038 0.00000 0.00000 -0.00001 -0.00001 -3.14039 D26 -0.00751 0.00000 0.00000 -0.00001 -0.00001 -0.00752 D27 -3.13685 0.00000 0.00001 -0.00001 0.00000 -3.13685 D28 0.01436 0.00000 0.00000 0.00001 0.00001 0.01437 D29 -3.13852 0.00000 0.00000 0.00000 0.00001 -3.13851 D30 0.92968 0.00000 0.00002 0.00000 0.00002 0.92970 D31 3.05417 0.00000 0.00002 0.00000 0.00002 3.05419 D32 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0.00001 2.03896 D51 -1.06716 0.00000 0.00001 -0.00001 0.00000 -1.06715 D52 -2.13478 0.00000 0.00001 -0.00001 0.00000 -2.13477 D53 1.04230 0.00000 0.00001 -0.00001 0.00000 1.04230 D54 1.00281 0.00000 -0.00001 0.00001 0.00000 1.00281 D55 3.10064 0.00000 -0.00001 0.00001 0.00000 3.10064 D56 -1.08978 0.00000 -0.00001 0.00001 0.00000 -1.08978 D57 -1.13576 0.00000 -0.00001 0.00001 0.00000 -1.13576 D58 0.96207 0.00000 -0.00001 0.00001 0.00000 0.96207 D59 3.05484 0.00000 -0.00001 0.00001 0.00000 3.05484 D60 3.08045 0.00000 -0.00001 0.00001 0.00000 3.08045 D61 -1.10490 0.00000 -0.00001 0.00001 0.00000 -1.10490 D62 0.98787 0.00000 -0.00001 0.00001 0.00000 0.98787 D63 2.36428 0.00000 0.00001 0.00000 0.00001 2.36429 D64 -0.79066 0.00000 0.00000 0.00000 0.00000 -0.79065 D65 -1.77128 0.00000 0.00001 0.00000 0.00001 -1.77126 D66 1.35697 0.00000 0.00000 0.00000 0.00000 1.35697 D67 0.30439 0.00000 0.00001 0.00000 0.00001 0.30441 D68 -2.85054 0.00000 0.00000 0.00001 0.00000 -2.85054 D69 -0.01444 0.00000 0.00000 0.00000 0.00000 -0.01445 D70 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D71 3.10243 0.00000 0.00000 -0.00001 -0.00001 3.10242 D72 -0.02691 0.00000 0.00000 0.00000 -0.00001 -0.02691 D73 2.83033 0.00000 0.00001 0.00001 0.00002 2.83035 D74 -0.31032 0.00000 0.00002 0.00001 0.00003 -0.31030 D75 -0.32408 0.00000 0.00002 0.00001 0.00002 -0.32406 D76 2.81846 0.00000 0.00002 0.00001 0.00003 2.81848 D77 3.12988 0.00000 0.00000 0.00000 0.00000 3.12989 D78 -0.03199 0.00000 0.00000 0.00000 0.00000 -0.03199 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10867 0.00000 0.00000 0.00000 0.00000 3.10866 D81 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D82 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13788 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.11428 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00001 0.01722 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00831 0.00000 0.00000 0.00000 0.00000 0.00831 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12974 D93 3.13978 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13859 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 -0.00001 -0.00001 -3.10717 D102 0.02516 0.00000 0.00000 -0.00001 -0.00001 0.02515 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 0.00000 -0.00001 3.13316 D105 -0.02553 0.00000 -0.00001 0.00001 0.00000 -0.02553 D106 3.10529 0.00000 0.00000 0.00001 0.00000 3.10530 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00001 0.00000 3.14049 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00001 0.00001 0.00825 D112 -3.13151 0.00000 0.00000 0.00000 0.00001 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00868 0.00000 0.00001 -0.00001 0.00000 -0.00868 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.910659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989299 7.925891 6.668444 2 9 0 -2.028036 10.802642 2.837282 3 9 0 2.391032 9.503335 -0.018435 4 8 0 1.075301 8.397779 4.446915 5 7 0 1.120160 11.156032 5.091856 6 7 0 2.129794 10.893201 5.951656 7 7 0 2.734172 12.507211 4.485940 8 7 0 -0.506317 7.357942 6.483811 9 7 0 3.780787 4.283933 11.991847 10 6 0 3.069080 11.727979 5.548372 11 6 0 1.502075 12.113200 4.226229 12 6 0 -0.106715 10.393182 5.136846 13 6 0 -0.065840 9.168218 4.182020 14 6 0 -1.361381 8.310769 4.364325 15 6 0 -1.360487 7.093234 3.428859 16 6 0 -1.492538 7.854225 5.793688 17 6 0 -2.206034 7.240176 8.036228 18 6 0 -0.887205 7.011798 7.763662 19 6 0 2.993735 4.748865 11.278657 20 6 0 0.112504 6.436683 8.682806 21 6 0 -0.104919 6.412608 10.065312 22 6 0 0.834167 5.857645 10.919679 23 6 0 2.016745 5.323090 10.396623 24 6 0 2.249661 5.351356 9.017795 25 6 0 1.301613 5.905127 8.171586 26 6 0 0.050726 9.656784 2.740820 27 6 0 1.176461 9.341418 1.982418 28 6 0 1.295301 9.822007 0.688310 29 6 0 0.327050 10.619288 0.100337 30 6 0 -0.801616 10.940781 0.845918 31 6 0 -0.918358 10.458479 2.138016 32 1 0 4.028801 11.781353 6.041983 33 1 0 0.858196 12.485172 3.442164 34 1 0 0.938886 7.978434 5.313668 35 1 0 -2.220440 8.942569 4.126741 36 1 0 -2.753944 7.027351 8.941875 37 1 0 -1.006072 6.846883 10.484567 38 1 0 0.661370 5.844244 11.989695 39 1 0 3.168041 4.938955 8.615822 40 1 0 1.476378 5.924433 7.102360 41 1 0 1.956653 8.728634 2.413378 42 1 0 0.456219 10.978423 -0.913367 43 1 0 -1.590910 11.560782 0.437823 44 1 0 -0.943677 11.046084 4.885632 45 1 0 -0.221444 10.056404 6.167730 46 1 0 -0.473986 6.482381 3.610605 47 1 0 -2.250607 6.482317 3.596818 48 1 0 -1.354443 7.413710 2.384641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886463 0.000000 3 F 8.726433 5.419546 0.000000 4 O 4.656054 4.243228 4.784637 0.000000 5 N 5.459587 3.888332 5.519203 2.833006 0.000000 6 N 5.960186 5.195678 6.135305 3.098925 1.351923 7 N 7.649179 5.319986 5.424980 4.431795 2.190401 8 N 2.553792 5.242019 7.434820 2.780598 4.359869 9 N 9.350751 12.650773 13.168921 9.009406 10.095274 10 C 7.239778 5.846951 6.033086 4.034674 2.081782 11 C 6.608359 4.013529 5.061503 3.746358 1.345861 12 C 4.091773 3.024421 5.797197 2.419670 1.445402 13 C 4.033893 2.886152 4.877740 1.402123 2.487127 14 C 2.847317 2.997620 5.891638 2.439633 3.844850 15 C 3.720384 3.815140 5.636162 2.944714 5.042370 16 C 1.735116 4.209544 7.182093 2.950093 4.268570 17 C 1.718878 6.304910 9.546335 4.999037 5.921725 18 C 2.540447 6.319907 8.804296 4.095508 5.323790 19 C 8.194159 11.537903 12.271615 7.979201 9.101570 20 C 3.987051 7.603530 9.503034 4.766094 6.015193 21 C 4.706207 8.672669 10.838096 6.074554 6.981128 22 C 6.080258 9.897997 11.634313 6.957522 7.881512 23 C 6.762719 10.174939 11.228891 6.763066 7.935215 24 C 6.292406 9.285146 9.945470 5.617184 7.098100 25 C 4.975424 7.970383 9.011680 4.487505 6.090128 26 C 5.259655 2.375615 3.621335 2.354911 2.986437 27 C 6.427761 3.624193 2.346234 2.640915 3.600639 28 C 7.597043 4.077290 1.342262 4.025412 4.604511 29 C 7.835341 3.615372 2.349357 4.938392 5.082557 30 C 6.912115 2.342801 3.606433 4.791332 4.665571 31 C 5.588163 1.356026 4.063821 3.681327 3.656132 32 H 8.031859 6.921940 6.678347 4.766128 3.123133 33 H 6.782266 3.395161 4.818369 4.214670 2.134648 34 H 4.155576 4.786571 5.732833 0.972482 3.190485 35 H 2.843419 2.271474 6.225963 3.355774 4.121950 36 H 2.455861 7.214279 10.624897 6.061836 6.846702 37 H 4.433987 8.670260 11.353859 6.571958 7.222946 38 H 6.780586 10.751059 12.671854 7.974046 8.718128 39 H 7.115258 9.735171 9.797332 5.807134 7.433989 40 H 4.912880 7.366731 8.021899 3.650985 5.615927 41 H 6.573615 4.512089 2.588931 2.240875 3.710287 42 H 8.869803 4.502198 2.592352 5.981272 6.044425 43 H 7.347691 2.554067 4.505232 5.760736 5.401272 44 H 4.135044 2.330415 6.127825 3.358909 2.077027 45 H 3.528572 3.861674 6.737919 2.719152 2.041222 46 H 4.214368 4.655938 5.523081 2.601625 5.155426 47 H 3.473393 4.392226 6.613730 3.931071 5.953219 48 H 4.613681 3.484748 4.916288 3.335419 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441884 6.403689 0.000000 9 N 9.104511 11.182860 7.626747 0.000000 10 C 1.319754 1.359458 5.723263 9.871106 0.000000 11 C 2.204434 1.319378 5.634075 11.260319 2.086135 12 C 2.432264 3.600477 3.344649 9.971291 3.469396 13 C 3.305750 4.368215 2.961311 9.982294 4.271652 14 C 4.623514 5.865021 2.476133 10.041733 5.719115 15 C 5.743372 6.869847 3.183144 10.375435 6.752352 16 C 4.730922 6.420714 1.301997 8.886626 5.989533 17 C 6.040649 8.046853 2.304974 7.760691 7.359119 18 C 5.239364 7.352374 1.379460 6.863596 6.542329 19 C 8.177787 10.315052 6.484458 1.159420 9.030497 20 C 5.602606 7.831867 2.463177 5.388913 6.823770 21 C 6.480110 8.736934 3.725845 4.831306 7.663562 22 C 7.191435 9.445621 4.870802 3.508374 8.264781 23 C 7.127177 9.330727 5.081001 2.595464 8.101577 24 C 6.334636 8.484027 4.247691 3.511229 7.305454 25 C 5.522215 7.695695 2.868426 4.834147 6.626522 26 C 4.020040 4.286171 4.427748 11.329713 4.613313 27 C 4.367119 4.326238 5.198890 11.513008 4.689745 28 C 5.435683 4.868538 6.550213 12.830350 5.513549 29 C 6.128854 5.347149 7.216621 13.909459 6.199113 30 C 5.887614 5.310863 6.686537 13.767491 6.141257 31 C 4.901435 4.801148 5.354347 12.542128 5.398316 32 H 2.098380 2.150396 6.350517 9.574639 1.080540 33 H 3.232473 2.146915 6.115717 12.202416 3.146023 34 H 3.212656 4.941458 1.960321 8.143944 4.318785 35 H 5.104882 6.114235 3.317385 10.935151 6.144799 36 H 6.909204 8.944475 3.347117 7.715659 8.217017 37 H 6.837662 9.056062 4.064109 5.635125 8.049719 38 H 8.006632 10.246852 5.828339 3.487885 9.050196 39 H 6.605209 8.632651 4.888545 3.493145 7.450496 40 H 5.141957 7.194488 2.523615 5.648772 6.215523 41 H 4.151475 4.379234 4.951106 10.715872 4.479034 42 H 7.066588 6.056301 8.291719 14.913535 7.010203 43 H 6.685182 5.999109 7.442726 14.673212 6.918176 44 H 3.256686 3.977590 4.043248 10.887863 4.123884 45 H 2.505042 4.191723 2.731805 9.124671 3.742367 46 H 5.631654 6.881647 3.003825 9.653056 6.620012 47 H 6.647486 7.870064 3.484823 10.568213 7.721697 48 H 6.080326 6.861194 4.186362 11.334219 6.941878 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336650 1.553673 0.000000 14 C 4.762031 2.550965 1.564251 0.000000 15 C 5.833535 3.921584 2.559087 1.535411 0.000000 16 C 5.437234 2.966185 2.521810 1.506225 2.487762 17 C 7.211972 4.770221 4.811725 3.916948 4.686618 18 C 6.651797 4.352366 4.260628 3.669831 4.361324 19 C 10.305106 8.899041 8.902468 8.914156 9.277642 20 C 7.349479 5.317497 5.267843 4.932932 5.495882 21 C 8.317095 6.335199 6.496771 6.138645 6.788387 22 C 9.185878 7.409286 7.560818 7.335592 7.902884 23 C 9.189355 7.607902 7.598912 7.531705 7.942849 24 C 8.321089 6.784856 6.581390 6.591853 6.877755 25 C 7.358410 5.597827 5.332385 5.232006 5.567031 26 C 3.216650 2.511576 1.526218 2.538025 3.006112 27 C 3.580990 3.564151 2.532106 3.629926 3.685462 28 C 4.220094 4.699082 3.806068 4.780679 4.691485 29 C 4.542625 5.060207 4.349724 5.134359 5.134189 30 C 4.255357 4.381189 3.848756 4.428261 4.667713 31 C 3.599615 3.107412 2.563105 3.124960 3.631340 32 H 3.129126 4.455197 5.201347 6.626730 7.606004 33 H 1.080602 2.859969 3.521847 4.816902 5.830585 34 H 4.312308 2.637339 1.925016 2.510563 3.102128 35 H 4.890799 2.755435 2.167089 1.092521 2.155597 36 H 8.137376 5.728428 5.870727 4.953823 5.686775 37 H 8.555215 6.479444 6.781942 6.302902 7.068898 38 H 10.013891 8.261013 8.516891 8.265684 8.884582 39 H 8.574017 7.250924 6.928438 7.068240 7.214781 40 H 6.824487 5.132168 4.629143 4.609155 4.786283 41 H 3.866311 3.800722 2.722463 3.871712 3.835252 42 H 5.366282 6.104464 5.432528 6.186605 6.103282 43 H 4.921762 5.064281 4.697788 5.102224 5.381299 44 H 2.748682 1.090823 2.189075 2.815704 4.233314 45 H 3.312153 1.090552 2.180855 2.756622 4.192757 46 H 5.999162 4.214103 2.776116 2.167617 1.091814 47 H 6.796001 4.718350 3.511372 2.173252 1.092585 48 H 5.799686 4.243668 2.823007 2.173456 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736587 6.614950 5.704186 0.000000 20 C 3.596191 2.537574 1.474788 4.229499 0.000000 21 C 4.717045 3.035907 2.503715 3.720471 1.399705 22 C 5.972912 4.412313 3.775663 2.453975 2.420678 23 C 6.317335 5.203705 4.268154 1.436045 2.793455 24 C 5.537442 4.938049 3.764285 2.455227 2.420246 25 C 4.154595 3.755564 2.486371 3.722111 1.399242 26 C 3.866638 6.242941 5.753661 10.278309 6.758703 27 C 4.884781 7.246041 6.565716 10.526826 7.380020 28 C 6.140774 8.539151 7.919673 11.864944 8.761930 29 C 6.585645 8.989620 8.556573 12.904569 9.549816 30 C 5.872362 8.207767 7.956094 12.711670 9.085116 31 C 4.525015 6.841380 6.597611 11.465403 7.750600 32 H 6.780057 7.966961 7.062573 8.828929 7.132799 33 H 5.700990 7.616096 7.188852 11.217022 8.037699 34 H 2.481465 4.224675 3.204912 7.087567 3.796182 35 H 2.119681 4.264088 4.328117 9.794114 5.699108 36 H 3.490837 1.079674 2.207520 6.609679 2.938117 37 H 4.822420 2.754805 2.728489 4.585925 2.160051 38 H 6.860747 5.079422 4.649798 2.673080 3.404079 39 H 6.179339 5.874711 4.633343 2.675296 3.403525 40 H 3.775073 4.020379 2.684437 4.596279 2.149503 41 H 4.907954 7.152616 6.297666 9.772782 6.925291 42 H 7.651331 10.057701 9.634819 13.924505 10.622245 43 H 6.514103 8.762521 8.651958 13.599443 9.855849 44 H 3.363597 5.099484 4.955978 9.799436 6.064704 45 H 2.570055 3.919314 3.501409 8.039211 4.420352 46 H 2.772229 4.812523 4.207008 8.592390 5.106200 47 H 2.698710 4.503854 4.416085 9.461428 5.608355 48 H 3.440164 5.718021 5.414214 10.252393 6.540138 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407961 1.399225 0.000000 24 C 2.787041 2.424277 1.398648 0.000000 25 C 2.412896 2.787970 2.408521 1.386191 0.000000 26 C 8.012308 9.052126 9.014292 7.922906 6.718100 27 C 8.692125 9.598358 9.362258 8.158975 7.080223 28 C 10.075355 10.982247 10.724369 9.501465 8.446385 29 C 10.825131 11.831677 11.701209 10.534163 9.397773 30 C 10.294997 11.401523 11.433179 10.360093 9.134922 31 C 8.937156 10.067603 10.158328 9.135119 7.878150 32 H 7.880243 8.311915 8.044900 7.305179 6.819295 33 H 9.037129 9.991893 10.049983 9.160522 8.115481 34 H 5.110720 5.994671 5.835158 4.726544 3.549347 35 H 6.792846 8.061724 8.388432 7.536645 6.163739 36 H 2.942338 4.260805 5.270700 5.277385 4.277882 37 H 1.084641 2.134102 3.386311 3.871411 3.400323 38 H 2.147903 1.083961 2.155580 3.405554 3.871896 39 H 3.871039 3.405689 2.155063 1.084010 2.148113 40 H 3.393803 3.871540 3.392017 2.143659 1.083586 41 H 8.256279 9.047636 8.679490 7.423623 6.446567 42 H 11.903484 12.899078 12.741033 11.554579 10.439799 43 H 11.018185 12.176867 12.292342 11.266005 10.008207 44 H 7.000121 8.154162 8.478667 7.726714 6.501405 45 H 5.336850 6.428446 6.730326 6.030481 4.854713 46 H 6.465625 7.451451 7.321047 6.159153 4.928338 47 H 6.815441 7.970592 8.111193 7.135718 5.820645 48 H 7.845777 8.947527 8.940216 7.825701 6.543638 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823989 2.428308 1.385236 0.000000 30 C 2.442497 2.786106 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393540 1.384111 32 H 5.588967 5.528941 6.322411 7.096232 7.144129 33 H 3.023850 3.480710 3.855803 3.864123 3.446826 34 H 3.197692 3.607131 4.991967 5.875991 5.636102 35 H 2.754827 4.036848 4.995664 5.051041 4.095084 36 H 7.296107 8.320880 9.608737 10.028326 9.201687 37 H 8.305299 9.125388 10.493538 11.128364 10.474033 38 H 10.022477 10.613253 11.997741 12.816772 12.340940 39 H 8.154214 8.206711 9.497200 10.623130 10.590161 40 H 5.914893 6.162754 7.507591 8.508286 8.336431 41 H 2.145049 1.081632 2.146791 3.402989 3.867632 42 H 3.906947 3.403544 2.146328 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742119 3.978635 4.912118 4.969502 4.043583 45 H 3.460850 4.470143 5.690299 6.118083 5.425901 46 H 3.332969 3.680905 4.777373 5.484308 5.256251 47 H 4.013241 4.746108 5.673307 5.998685 5.435525 48 H 2.670719 3.206761 3.962143 4.280326 3.887611 31 32 33 34 35 31 C 0.000000 32 H 6.439358 0.000000 33 H 2.994065 4.160187 0.000000 34 H 4.436749 4.953808 4.880546 0.000000 35 H 2.819295 7.125998 4.743066 3.509942 0.000000 36 H 7.838017 8.775849 8.548812 5.263595 5.209434 37 H 9.094846 8.332796 9.212016 5.639279 6.803569 38 H 10.992828 9.053404 10.825939 7.014351 8.929194 39 H 9.440644 7.360976 9.436499 5.011166 8.075673 40 H 7.137019 6.476324 7.538068 2.776191 5.624048 41 H 3.366582 5.174907 4.046799 3.163911 4.519899 42 H 3.386849 7.860339 4.626286 6.928844 6.059034 43 H 2.134960 7.939547 3.984806 6.557968 4.567216 44 H 2.809860 5.157839 2.720537 3.624602 2.575037 45 H 4.109251 4.588664 3.806999 2.528586 3.066309 46 H 4.263255 7.366532 6.151145 2.671105 3.060886 47 H 4.439916 8.572606 6.761867 3.919031 2.516857 48 H 3.085711 7.837842 5.633280 3.762642 2.474323 36 37 38 39 40 36 H 0.000000 37 H 2.338274 0.000000 38 H 4.727930 2.459890 0.000000 39 H 6.287894 4.955363 4.299531 0.000000 40 H 4.742981 4.295672 4.955473 2.474562 0.000000 41 H 8.228327 8.801297 10.084806 7.368815 5.484593 42 H 11.092426 12.211504 13.888517 11.603215 9.530762 43 H 9.706881 11.113053 13.084239 11.548847 9.251634 44 H 5.990024 6.998947 8.950029 8.253337 6.082915 45 H 4.825412 5.436152 7.239954 6.608331 4.563914 46 H 5.823885 6.904153 8.479705 6.379554 4.038264 47 H 5.396299 7.008771 8.906578 7.545469 5.146890 48 H 6.716040 8.127205 9.939004 8.087329 5.699857 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521030 0.000000 44 H 4.460329 5.965960 4.524028 0.000000 45 H 4.538968 7.172955 6.080330 1.773376 0.000000 46 H 3.519519 6.445619 6.091324 4.761691 4.401852 47 H 4.914011 6.919801 6.017081 4.919053 4.847802 48 H 3.562753 5.182908 4.587398 4.429202 4.751766 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327618 0.0729502 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5813024042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5388516485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000000 -0.000010 0.000013 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2382 857. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3672 3574. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000449 0.000000832 0.000000045 2 9 -0.000000202 0.000000775 0.000000703 3 9 0.000000495 0.000000817 -0.000000324 4 8 -0.000000795 0.000000110 0.000000112 5 7 -0.000000203 -0.000000938 0.000000701 6 7 0.000001228 -0.000000085 0.000001545 7 7 0.000001966 0.000000931 0.000000468 8 7 -0.000001309 0.000001035 0.000000360 9 7 -0.000000538 -0.000001642 -0.000001708 10 6 -0.000000242 -0.000001648 -0.000000398 11 6 -0.000000334 -0.000000291 0.000001106 12 6 -0.000000875 0.000000011 -0.000000150 13 6 0.000001028 0.000001016 0.000001246 14 6 -0.000000307 0.000000961 -0.000001036 15 6 -0.000000199 0.000000551 0.000000413 16 6 0.000000936 -0.000000561 -0.000000211 17 6 0.000000321 -0.000000165 -0.000000903 18 6 0.000000285 -0.000001161 -0.000000015 19 6 0.000000722 -0.000002615 0.000000040 20 6 -0.000000548 -0.000000459 0.000000009 21 6 0.000000358 -0.000001028 -0.000001045 22 6 0.000000509 -0.000001534 -0.000000681 23 6 -0.000000968 -0.000000946 -0.000001379 24 6 -0.000000767 -0.000000884 -0.000000960 25 6 0.000000293 -0.000001050 -0.000000481 26 6 -0.000000417 0.000000219 0.000000227 27 6 0.000000131 0.000000603 -0.000000188 28 6 -0.000000547 0.000000634 0.000001041 29 6 -0.000000723 0.000001433 0.000000248 30 6 0.000000077 0.000001392 0.000000150 31 6 0.000000355 0.000001021 0.000000935 32 1 0.000000303 -0.000000518 0.000000339 33 1 0.000000788 0.000000242 0.000000756 34 1 -0.000000059 0.000000103 -0.000000518 35 1 -0.000000045 0.000000971 0.000000294 36 1 0.000000271 -0.000000170 0.000000183 37 1 0.000000094 -0.000000897 -0.000000360 38 1 0.000000275 -0.000001539 -0.000000608 39 1 -0.000000266 -0.000001208 -0.000000743 40 1 -0.000000548 -0.000000580 -0.000000488 41 1 -0.000000212 0.000000332 -0.000000396 42 1 -0.000000031 0.000001438 0.000000370 43 1 0.000000169 0.000001480 0.000000950 44 1 0.000000657 0.000000236 0.000000974 45 1 0.000000934 0.000000346 -0.000000005 46 1 -0.000000517 0.000000505 -0.000000505 47 1 -0.000000553 0.000000793 -0.000000255 48 1 -0.000000541 0.000001130 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002615 RMS 0.000000786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000962 RMS 0.000000282 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 DE= -1.07D-10 DEPred=-7.91D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 ITU= 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00211 0.00329 0.00396 0.00471 0.00634 Eigenvalues --- 0.00756 0.00888 0.00989 0.01459 0.01590 Eigenvalues --- 0.01683 0.01742 0.01851 0.01889 0.01914 Eigenvalues --- 0.02033 0.02066 0.02115 0.02143 0.02156 Eigenvalues --- 0.02195 0.02214 0.02264 0.02318 0.02337 Eigenvalues --- 0.02432 0.02503 0.02538 0.02791 0.02859 Eigenvalues --- 0.03128 0.03335 0.03629 0.04229 0.04393 Eigenvalues --- 0.04596 0.04921 0.05095 0.05428 0.05501 Eigenvalues --- 0.05669 0.05857 0.06667 0.06793 0.07419 Eigenvalues --- 0.08051 0.08243 0.08548 0.09151 0.11223 Eigenvalues --- 0.12279 0.12651 0.13423 0.13820 0.13889 Eigenvalues --- 0.14671 0.14948 0.15142 0.15414 0.15591 Eigenvalues --- 0.15677 0.15826 0.15985 0.16215 0.16455 Eigenvalues --- 0.17645 0.18216 0.18928 0.19413 0.20250 Eigenvalues --- 0.20992 0.21201 0.21616 0.21963 0.22119 Eigenvalues --- 0.22486 0.22816 0.22951 0.23480 0.23737 Eigenvalues --- 0.24379 0.24737 0.25795 0.26120 0.27836 Eigenvalues --- 0.28356 0.28903 0.29166 0.30005 0.31414 Eigenvalues --- 0.31896 0.32506 0.32662 0.33787 0.34066 Eigenvalues --- 0.34407 0.34497 0.34869 0.34972 0.35377 Eigenvalues --- 0.35521 0.35537 0.35633 0.35760 0.35782 Eigenvalues --- 0.36280 0.36452 0.36655 0.36723 0.37122 Eigenvalues --- 0.37429 0.37990 0.38311 0.38996 0.41165 Eigenvalues --- 0.41504 0.43353 0.43812 0.44979 0.45186 Eigenvalues --- 0.45283 0.46417 0.47143 0.47914 0.48054 Eigenvalues --- 0.48462 0.49117 0.49917 0.50863 0.51241 Eigenvalues --- 0.52602 0.52940 0.53799 0.54558 0.57809 Eigenvalues --- 0.61225 0.64735 1.28944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 173 172 171 170 169 RFO step: Lambda=-4.54997946D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.22682 0.50505 0.08930 0.05902 0.11981 Iteration 1 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15018 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85637 0.00000 -0.00001 0.00000 -0.00001 1.85636 A18 1.92897 0.00000 0.00001 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91616 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Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.872454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989291 7.925898 6.668445 2 9 0 -2.028048 10.802628 2.837277 3 9 0 2.391030 9.503358 -0.018442 4 8 0 1.075306 8.397789 4.446912 5 7 0 1.120159 11.156036 5.091851 6 7 0 2.129787 10.893216 5.951663 7 7 0 2.734178 12.507205 4.485926 8 7 0 -0.506310 7.357949 6.483815 9 7 0 3.780777 4.283918 11.991860 10 6 0 3.069076 11.727985 5.548369 11 6 0 1.502081 12.113192 4.226214 12 6 0 -0.106717 10.393188 5.136841 13 6 0 -0.065837 9.168224 4.182017 14 6 0 -1.361374 8.310770 4.364325 15 6 0 -1.360476 7.093230 3.428867 16 6 0 -1.492529 7.854229 5.793690 17 6 0 -2.206028 7.240177 8.036227 18 6 0 -0.887199 7.011798 7.763664 19 6 0 2.993724 4.748849 11.278669 20 6 0 0.112506 6.436679 8.682811 21 6 0 -0.104918 6.412609 10.065315 22 6 0 0.834163 5.857641 10.919686 23 6 0 2.016737 5.323076 10.396633 24 6 0 2.249654 5.351338 9.017804 25 6 0 1.301612 5.905113 8.171593 26 6 0 0.050722 9.656785 2.740814 27 6 0 1.176459 9.341425 1.982410 28 6 0 1.295296 9.822020 0.688304 29 6 0 0.327040 10.619297 0.100333 30 6 0 -0.801627 10.940783 0.845915 31 6 0 -0.918366 10.458476 2.138013 32 1 0 4.028792 11.781369 6.041989 33 1 0 0.858209 12.485151 3.442137 34 1 0 0.938894 7.978445 5.313665 35 1 0 -2.220436 8.942567 4.126740 36 1 0 -2.753937 7.027354 8.941875 37 1 0 -1.006068 6.846892 10.484569 38 1 0 0.661366 5.844246 11.989702 39 1 0 3.168033 4.938929 8.615836 40 1 0 1.476376 5.924415 7.102368 41 1 0 1.956654 8.728643 2.413365 42 1 0 0.456209 10.978438 -0.913370 43 1 0 -1.590923 11.560782 0.437824 44 1 0 -0.943680 11.046090 4.885629 45 1 0 -0.221440 10.056411 6.167724 46 1 0 -0.473967 6.482387 3.610607 47 1 0 -2.250588 6.482305 3.596835 48 1 0 -1.354446 7.413704 2.384647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886452 0.000000 3 F 8.726436 5.419547 0.000000 4 O 4.656054 4.243227 4.784642 0.000000 5 N 5.459580 3.888343 5.519199 2.832999 0.000000 6 N 5.960177 5.195690 6.135316 3.098929 1.351924 7 N 7.649174 5.320002 5.424958 4.431780 2.190402 8 N 2.553792 5.242017 7.434831 2.780603 4.359866 9 N 9.350754 12.650787 13.168952 9.009426 10.095297 10 C 7.239769 5.846964 6.033083 4.034666 2.081782 11 C 6.608354 4.013544 5.061479 3.746340 1.345861 12 C 4.091768 3.024425 5.797196 2.419668 1.445402 13 C 4.033891 2.886152 4.877742 1.402122 2.487123 14 C 2.847316 2.997613 5.891643 2.439632 3.844846 15 C 3.720382 3.815136 5.636174 2.944711 5.042366 16 C 1.735117 4.209539 7.182098 2.950092 4.268564 17 C 1.718878 6.304904 9.546341 4.999040 5.921724 18 C 2.540449 6.319907 8.804308 4.095515 5.323794 19 C 8.194162 11.537918 12.271647 7.979223 9.101594 20 C 3.987053 7.603535 9.503052 4.766107 6.015204 21 C 4.706207 8.672672 10.838111 6.074564 6.981136 22 C 6.080259 9.898004 11.634334 6.957536 7.881525 23 C 6.762721 10.174951 11.228919 6.763086 7.935236 24 C 6.292409 9.285162 9.945502 5.617208 7.098126 25 C 4.975427 7.970396 9.011708 4.487528 6.090150 26 C 5.259651 2.375615 3.621336 2.354911 2.986440 27 C 6.427761 3.624193 2.346234 2.640918 3.600640 28 C 7.597042 4.077290 1.342263 4.025415 4.604509 29 C 7.835339 3.615371 2.349358 4.938395 5.082557 30 C 6.912109 2.342801 3.606434 4.791333 4.665573 31 C 5.588157 1.356026 4.063822 3.681327 3.656137 32 H 8.031849 6.921952 6.678354 4.766127 3.123132 33 H 6.782264 3.395176 4.818323 4.214645 2.134648 34 H 4.155578 4.786570 5.732838 0.972481 3.190477 35 H 2.843416 2.271465 6.225965 3.355772 4.121949 36 H 2.455863 7.214273 10.624903 6.061839 6.846701 37 H 4.433986 8.670258 11.353868 6.571963 7.222947 38 H 6.780587 10.751065 12.671873 7.974059 8.718139 39 H 7.115263 9.735192 9.797372 5.807164 7.434022 40 H 4.912882 7.366747 8.021930 3.651012 5.615953 41 H 6.573620 4.512091 2.588929 2.240882 3.710290 42 H 8.869802 4.502199 2.592353 5.981275 6.044424 43 H 7.347683 2.554065 4.505233 5.760736 5.401274 44 H 4.135039 2.330424 6.127824 3.358909 2.077028 45 H 3.528570 3.861677 6.737917 2.719149 2.041216 46 H 4.214375 4.655930 5.523085 2.601618 5.155416 47 H 3.473389 4.392226 6.613744 3.931066 5.953215 48 H 4.613674 3.484742 4.916308 3.335424 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441881 6.403684 0.000000 9 N 9.104536 11.182883 7.626751 0.000000 10 C 1.319753 1.359458 5.723256 9.871131 0.000000 11 C 2.204434 1.319379 5.634069 11.260340 2.086134 12 C 2.432265 3.600478 3.344651 9.971313 3.469395 13 C 3.305754 4.368208 2.961315 9.982311 4.271648 14 C 4.623513 5.865015 2.476135 10.041740 5.719109 15 C 5.743372 6.869839 3.183141 10.375431 6.752346 16 C 4.730916 6.420707 1.301997 8.886630 5.989525 17 C 6.040645 8.046854 2.304972 7.760692 7.359116 18 C 5.239366 7.352376 1.379460 6.863597 6.542329 19 C 8.177813 10.315077 6.484463 1.159420 9.030523 20 C 5.602617 7.831877 2.463179 5.388915 6.823778 21 C 6.480115 8.736942 3.725846 4.831307 7.663567 22 C 7.191447 9.445636 4.870805 3.508375 8.264794 23 C 7.127201 9.330749 5.081005 2.595465 8.101600 24 C 6.334667 8.484051 4.247697 3.511229 7.305482 25 C 5.522240 7.695714 2.868433 4.834146 6.626543 26 C 4.020052 4.286169 4.427752 11.329733 4.613317 27 C 4.367134 4.326227 5.198898 11.513033 4.689748 28 C 5.435695 4.868525 6.550220 12.830377 5.513551 29 C 6.128865 5.347143 7.216628 13.909484 6.199117 30 C 5.887624 5.310864 6.686541 13.767511 6.141263 31 C 4.901445 4.801152 5.354350 12.542145 5.398322 32 H 2.098379 2.150394 6.350512 9.574667 1.080539 33 H 3.232474 2.146914 6.115711 12.202434 3.146021 34 H 3.212656 4.941444 1.960326 8.143962 4.318775 35 H 5.104882 6.114234 3.317386 10.935158 6.144797 36 H 6.909198 8.944477 3.347115 7.715655 8.217013 37 H 6.837658 9.056065 4.064107 5.635127 8.049717 38 H 8.006640 10.246865 5.828341 3.487887 9.050206 39 H 6.605248 8.632681 4.888554 3.493140 7.450532 40 H 5.141989 7.194509 2.523622 5.648772 6.215548 41 H 4.151494 4.379222 4.951117 10.715903 4.479039 42 H 7.066598 6.056292 8.291727 14.913561 7.010205 43 H 6.685189 5.999113 7.442728 14.673230 6.918181 44 H 3.256685 3.977595 4.043251 10.887882 4.123884 45 H 2.505034 4.191720 2.731806 9.124690 3.742360 46 H 5.631651 6.881628 3.003828 9.653057 6.619998 47 H 6.647484 7.870057 3.484812 10.568194 7.721689 48 H 6.080336 6.861193 4.186361 11.334223 6.941881 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336639 1.553672 0.000000 14 C 4.762023 2.550962 1.564251 0.000000 15 C 5.833525 3.921582 2.559086 1.535411 0.000000 16 C 5.437227 2.966182 2.521809 1.506226 2.487759 17 C 7.211973 4.770223 4.811727 3.916947 4.686611 18 C 6.651799 4.352373 4.260634 3.669834 4.361318 19 C 10.305129 8.899065 8.902486 8.914164 9.277639 20 C 7.349488 5.317511 5.267854 4.932936 5.495877 21 C 8.317103 6.335209 6.496779 6.138647 6.788382 22 C 9.185892 7.409301 7.560830 7.335597 7.902879 23 C 9.189375 7.607924 7.598929 7.531712 7.942845 24 C 8.321111 6.784882 6.581410 6.591862 6.877751 25 C 7.358427 5.597851 5.332404 5.232014 5.567027 26 C 3.216643 2.511577 1.526219 2.538023 3.006112 27 C 3.580975 3.564152 2.532108 3.629927 3.685465 28 C 4.220076 4.699080 3.806069 4.780680 4.691492 29 C 4.542614 5.060206 4.349726 5.134362 5.134199 30 C 4.255354 4.381188 3.848757 4.428261 4.667720 31 C 3.599616 3.107411 2.563105 3.124958 3.631342 32 H 3.129124 4.455197 5.201347 6.626727 7.606002 33 H 1.080602 2.859968 3.521831 4.816891 5.830571 34 H 4.312292 2.637338 1.925016 2.510562 3.102124 35 H 4.890797 2.755433 2.167089 1.092521 2.155598 36 H 8.137377 5.728429 5.870729 4.953822 5.686769 37 H 8.555217 6.479448 6.781945 6.302901 7.068891 38 H 10.013902 8.261025 8.516901 8.265688 8.884577 39 H 8.574044 7.250954 6.928463 7.068252 7.214781 40 H 6.824506 5.132194 4.629165 4.609165 4.786280 41 H 3.866294 3.800728 2.722468 3.871715 3.835254 42 H 5.366269 6.104462 5.432530 6.186609 6.103294 43 H 4.921761 5.064277 4.697787 5.102223 5.381306 44 H 2.748688 1.090823 2.189077 2.815706 4.233317 45 H 3.312150 1.090551 2.180854 2.756621 4.192754 46 H 5.999142 4.214098 2.776112 2.167618 1.091814 47 H 6.795994 4.718348 3.511372 2.173253 1.092585 48 H 5.799682 4.243668 2.823011 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614951 5.704188 0.000000 20 C 3.596193 2.537573 1.474788 4.229500 0.000000 21 C 4.717045 3.035907 2.503715 3.720472 1.399704 22 C 5.972913 4.412313 3.775664 2.453975 2.420679 23 C 6.317338 5.203704 4.268155 1.436046 2.793456 24 C 5.537447 4.938048 3.764285 2.455227 2.420246 25 C 4.154600 3.755563 2.486373 3.722111 1.399242 26 C 3.866637 6.242941 5.753666 10.278330 6.758714 27 C 4.884783 7.246045 6.565725 10.526853 7.380035 28 C 6.140776 8.539154 7.919682 11.864972 8.761944 29 C 6.585647 8.989622 8.556581 12.904595 9.549830 30 C 5.872362 8.207765 7.956098 12.711692 9.085127 31 C 4.525013 6.841378 6.597614 11.465421 7.750608 32 H 6.780049 7.966957 7.062573 8.828959 7.132808 33 H 5.700983 7.616099 7.188856 11.217042 8.037708 34 H 2.481465 4.224679 3.204920 7.087587 3.796196 35 H 2.119682 4.264086 4.328119 9.794123 5.699112 36 H 3.490837 1.079674 2.207518 6.609674 2.938112 37 H 4.822418 2.754806 2.728488 4.585926 2.160050 38 H 6.860748 5.079423 4.649799 2.673080 3.404079 39 H 6.179346 5.874710 4.633345 2.675293 3.403526 40 H 3.775079 4.020376 2.684437 4.596280 2.149502 41 H 4.907959 7.152624 6.297679 9.772814 6.925311 42 H 7.651334 10.057703 9.634828 13.924532 10.622259 43 H 6.514101 8.762517 8.651961 13.599461 9.855857 44 H 3.363597 5.099486 4.955985 9.799457 6.064716 45 H 2.570053 3.919320 3.501418 8.039232 4.420366 46 H 2.772232 4.812525 4.207009 8.592393 5.106201 47 H 2.698704 4.503838 4.416068 9.461409 5.608337 48 H 3.440160 5.718012 5.414210 10.252398 6.540137 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012317 9.052139 9.014311 7.922928 6.718119 27 C 8.692137 9.598376 9.362283 8.159002 7.080247 28 C 10.075368 10.982264 10.724394 9.501494 8.446409 29 C 10.825142 11.831693 11.701232 10.534189 9.397796 30 C 10.295004 11.401535 11.433198 10.360116 9.134941 31 C 8.937162 10.067613 10.158344 9.135138 7.878167 32 H 7.880247 8.311928 8.044926 7.305211 6.819319 33 H 9.037139 9.991907 10.050001 9.160540 8.115496 34 H 5.110730 5.994685 5.835177 4.726567 3.549369 35 H 6.792848 8.061729 8.388439 7.536654 6.163748 36 H 2.942334 4.260800 5.270693 5.277378 4.277877 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256297 9.047659 8.679519 7.423656 6.446596 42 H 11.903495 12.899094 12.741057 11.554607 10.439822 43 H 11.018189 12.176876 12.292358 11.266024 10.008224 44 H 7.000129 8.154175 8.478686 7.726736 6.501426 45 H 5.336861 6.428461 6.730346 6.030504 4.854735 46 H 6.465627 7.451453 7.321049 6.159154 4.928339 47 H 6.815424 7.970574 8.111173 7.135698 5.820626 48 H 7.845774 8.947526 8.940218 7.825705 6.543641 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588976 5.528952 6.322420 7.096243 7.144139 33 H 3.023830 3.480675 3.855763 3.864092 3.446810 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754824 4.036847 4.995663 5.051041 4.095082 36 H 7.296107 8.320883 9.608740 10.028327 9.201686 37 H 8.305302 9.125395 10.493544 11.128368 10.474034 38 H 10.022488 10.613269 11.997757 12.816786 12.340950 39 H 8.154242 8.206746 9.497236 10.623164 10.590190 40 H 5.914915 6.162782 7.507618 8.508313 8.336453 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742122 3.978637 4.912118 4.969501 4.043583 45 H 3.460850 4.470143 5.690297 6.118081 5.425900 46 H 3.332962 3.680900 4.777373 5.484311 5.256251 47 H 4.013244 4.746113 5.673319 5.998700 5.435538 48 H 2.670724 3.206771 3.962158 4.280341 3.887621 31 32 33 34 35 31 C 0.000000 32 H 6.439367 0.000000 33 H 2.994056 4.160185 0.000000 34 H 4.436748 4.953802 4.880526 0.000000 35 H 2.819291 7.125997 4.743063 3.509942 0.000000 36 H 7.838014 8.775843 8.548817 5.263599 5.209433 37 H 9.094846 8.332791 9.212022 5.639285 6.803568 38 H 10.992837 9.053413 10.825952 7.014364 8.929197 39 H 9.440670 7.361017 9.436520 5.011193 8.075686 40 H 7.137039 6.476353 7.538082 2.776218 5.624058 41 H 3.366583 5.174921 4.046765 3.163918 4.519900 42 H 3.386850 7.860348 4.626255 6.928846 6.059035 43 H 2.134960 7.939555 3.984797 6.557968 4.567213 44 H 2.809863 5.157837 2.720547 3.624602 2.575039 45 H 4.109250 4.588656 3.807000 2.528583 3.066309 46 H 4.263250 7.366523 6.151118 2.671099 3.060888 47 H 4.439923 8.572600 6.761858 3.919022 2.516863 48 H 3.085714 7.837850 5.633268 3.762643 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338271 0.000000 38 H 4.727926 2.459891 0.000000 39 H 6.287889 4.955361 4.299529 0.000000 40 H 4.742975 4.295670 4.955472 2.474565 0.000000 41 H 8.228335 8.801309 10.084828 7.368855 5.484625 42 H 11.092428 12.211508 13.888531 11.603251 9.530789 43 H 9.706877 11.113051 13.084246 11.548874 9.251654 44 H 5.990025 6.998948 8.950039 8.253365 6.082940 45 H 4.825416 5.436157 7.239966 6.608358 4.563938 46 H 5.823888 6.904155 8.479708 6.379557 4.038263 47 H 5.396285 7.008754 8.906560 7.545451 5.146869 48 H 6.716032 8.127200 9.939003 8.087338 5.699861 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460335 5.965958 4.524026 0.000000 45 H 4.538973 7.172952 6.080327 1.773376 0.000000 46 H 3.519513 6.445624 6.091325 4.761690 4.401848 47 H 4.914013 6.919820 6.017095 4.919058 4.847799 48 H 3.562762 5.182926 4.587407 4.429206 4.751766 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729499 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5805029277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5380521769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.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 8.22D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3606 3440. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2411 71. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000000060 0.000000290 0.000000111 2 9 0.000000206 0.000001045 0.000000770 3 9 -0.000000315 0.000000817 0.000000060 4 8 -0.000000088 0.000000064 -0.000000111 5 7 0.000000290 -0.000000080 0.000000576 6 7 0.000000523 -0.000000389 0.000000257 7 7 0.000000534 -0.000000093 0.000000782 8 7 -0.000000196 -0.000000059 -0.000000279 9 7 -0.000000087 -0.000002129 -0.000001162 10 6 0.000000587 -0.000000561 0.000000446 11 6 0.000000445 0.000000015 0.000000702 12 6 0.000000437 0.000000259 0.000000288 13 6 -0.000000121 0.000000490 0.000000163 14 6 -0.000000099 0.000000466 0.000000031 15 6 -0.000000591 0.000000798 -0.000000181 16 6 -0.000000123 0.000000264 -0.000000011 17 6 -0.000000082 -0.000000056 0.000000076 18 6 -0.000000036 -0.000000372 -0.000000192 19 6 -0.000000445 -0.000001602 -0.000001214 20 6 -0.000000050 -0.000000742 -0.000000418 21 6 -0.000000022 -0.000000940 -0.000000438 22 6 0.000000049 -0.000001346 -0.000000630 23 6 0.000000119 -0.000001436 -0.000000833 24 6 -0.000000207 -0.000001074 -0.000000739 25 6 -0.000000305 -0.000000772 -0.000000670 26 6 0.000000013 0.000000627 0.000000213 27 6 -0.000000152 0.000000681 0.000000050 28 6 -0.000000285 0.000000942 0.000000207 29 6 -0.000000003 0.000001140 0.000000478 30 6 0.000000058 0.000001243 0.000000604 31 6 0.000000064 0.000000881 0.000000572 32 1 0.000000678 -0.000000838 0.000000371 33 1 0.000000557 0.000000370 0.000000894 34 1 -0.000000060 -0.000000129 -0.000000091 35 1 -0.000000003 0.000000700 0.000000338 36 1 0.000000057 -0.000000223 -0.000000095 37 1 0.000000137 -0.000000911 -0.000000297 38 1 0.000000087 -0.000001536 -0.000000670 39 1 -0.000000397 -0.000001169 -0.000001021 40 1 -0.000000321 -0.000000530 -0.000000709 41 1 -0.000000238 0.000000417 -0.000000082 42 1 -0.000000125 0.000001387 0.000000540 43 1 0.000000077 0.000001466 0.000000840 44 1 0.000000401 0.000000332 0.000000700 45 1 0.000000343 -0.000000057 0.000000441 46 1 -0.000000470 0.000000515 -0.000000381 47 1 -0.000000485 0.000000867 -0.000000216 48 1 -0.000000414 0.000000970 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002129 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000229 RMS 0.000000061 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 DE= 1.53D-10 DEPred=-6.87D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 ITU= 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00017 0.00154 0.00241 Eigenvalues --- 0.00330 0.00363 0.00647 0.00874 0.00944 Eigenvalues --- 0.01101 0.01432 0.01688 0.01720 0.01833 Eigenvalues --- 0.01901 0.01959 0.02023 0.02028 0.02138 Eigenvalues --- 0.02151 0.02182 0.02208 0.02219 0.02278 Eigenvalues --- 0.02302 0.02325 0.02473 0.02575 0.02597 Eigenvalues --- 0.02879 0.03084 0.03342 0.03818 0.03995 Eigenvalues --- 0.04302 0.04548 0.04802 0.04919 0.05131 Eigenvalues --- 0.05339 0.05445 0.05872 0.05878 0.06750 Eigenvalues --- 0.07082 0.07682 0.08215 0.09058 0.10877 Eigenvalues --- 0.11466 0.12006 0.12435 0.12565 0.13380 Eigenvalues --- 0.13643 0.14600 0.14761 0.14972 0.15315 Eigenvalues --- 0.15420 0.15534 0.15792 0.15925 0.16128 Eigenvalues --- 0.16178 0.17201 0.18100 0.18211 0.19439 Eigenvalues --- 0.19935 0.20345 0.20656 0.21273 0.21786 Eigenvalues --- 0.21910 0.22174 0.22417 0.22658 0.23296 Eigenvalues --- 0.23526 0.24093 0.24684 0.25068 0.25770 Eigenvalues --- 0.26657 0.27416 0.28731 0.29469 0.29602 Eigenvalues --- 0.30824 0.31102 0.32050 0.32342 0.33010 Eigenvalues --- 0.33717 0.34160 0.34393 0.34687 0.34802 Eigenvalues --- 0.35128 0.35373 0.35512 0.35562 0.35588 Eigenvalues --- 0.35720 0.36115 0.36208 0.36639 0.36912 Eigenvalues --- 0.37081 0.37291 0.38048 0.38568 0.40467 Eigenvalues --- 0.41436 0.41958 0.43140 0.43634 0.43943 Eigenvalues --- 0.45143 0.45967 0.46465 0.47249 0.47917 Eigenvalues --- 0.48202 0.48608 0.49091 0.50604 0.50771 Eigenvalues --- 0.52526 0.53300 0.54923 0.56712 0.57804 Eigenvalues --- 0.63305 0.65466 1.26994 Eigenvalue 1 is 4.21D-13 Eigenvector: D19 D18 D17 D16 D15 1 -0.37809 -0.37430 -0.35984 -0.21979 -0.21601 D14 D65 D73 D13 D67 1 -0.20154 0.17515 0.17198 0.16643 0.15446 Eigenvalue 2 is 9.14D-06 Eigenvector: D67 D65 D63 D68 D66 1 -0.26161 -0.25221 -0.24529 -0.21015 -0.20075 D64 D7 D6 D50 D12 1 -0.19383 -0.18726 -0.18568 -0.17238 0.17189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 174 173 172 171 170 RFO step: Lambda=-3.94194602D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.60534 0.11599 0.10102 0.08237 0.09528 Iteration 1 RMS(Cart)= 0.00005042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 -0.00001 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56251 R4 2.53651 0.00000 0.00000 0.00001 0.00001 2.53652 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 -0.00001 -0.00001 2.54330 R9 2.73141 0.00000 0.00000 0.00001 0.00001 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49398 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46042 0.00000 0.00000 -0.00001 -0.00001 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 -0.00001 -0.00001 2.06135 R20 2.06084 0.00000 0.00000 -0.00001 -0.00001 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00001 0.00001 2.58124 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00001 0.00001 2.78696 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00001 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 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-0.00868 D124 -3.13969 0.00000 0.00000 -0.00001 -0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.409363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989281 7.925903 6.668427 2 9 0 -2.028033 10.802604 2.837311 3 9 0 2.391030 9.503416 -0.018479 4 8 0 1.075303 8.397737 4.446886 5 7 0 1.120198 11.155992 5.091867 6 7 0 2.129831 10.893141 5.951667 7 7 0 2.734199 12.507208 4.486002 8 7 0 -0.506311 7.357928 6.483784 9 7 0 3.780755 4.283984 11.991927 10 6 0 3.069108 11.727944 5.548410 11 6 0 1.502106 12.113189 4.226276 12 6 0 -0.106685 10.393147 5.136835 13 6 0 -0.065822 9.168195 4.181994 14 6 0 -1.361382 8.310782 4.364308 15 6 0 -1.360536 7.093249 3.428840 16 6 0 -1.492521 7.854240 5.793674 17 6 0 -2.206018 7.240175 8.036206 18 6 0 -0.887187 7.011784 7.763639 19 6 0 2.993734 4.748922 11.278706 20 6 0 0.112513 6.436664 8.682798 21 6 0 -0.104938 6.412580 10.065300 22 6 0 0.834140 5.857635 10.919688 23 6 0 2.016743 5.323117 10.396653 24 6 0 2.249694 5.351396 9.017832 25 6 0 1.301649 5.905137 8.171603 26 6 0 0.050731 9.656775 2.740800 27 6 0 1.176465 9.341437 1.982379 28 6 0 1.295284 9.822041 0.688272 29 6 0 0.327000 10.619298 0.100313 30 6 0 -0.801658 10.940770 0.845917 31 6 0 -0.918368 10.458464 2.138018 32 1 0 4.028815 11.781341 6.042046 33 1 0 0.858227 12.485174 3.442220 34 1 0 0.938858 7.978367 5.313623 35 1 0 -2.220431 8.942605 4.126748 36 1 0 -2.753919 7.027378 8.941866 37 1 0 -1.006111 6.846832 10.484538 38 1 0 0.661327 5.844241 11.989701 39 1 0 3.168101 4.939034 8.615883 40 1 0 1.476439 5.924450 7.102383 41 1 0 1.956671 8.728654 2.413309 42 1 0 0.456144 10.978438 -0.913394 43 1 0 -1.590967 11.560758 0.437838 44 1 0 -0.943631 11.046069 4.885637 45 1 0 -0.221407 10.056363 6.167713 46 1 0 -0.474062 6.482354 3.610584 47 1 0 -2.250681 6.482370 3.596789 48 1 0 -1.354477 7.413727 2.384623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886395 0.000000 3 F 8.726454 5.419552 0.000000 4 O 4.656041 4.243208 4.784678 0.000000 5 N 5.459563 3.888350 5.519208 2.833017 0.000000 6 N 5.960163 5.195695 6.135325 3.098940 1.351926 7 N 7.649154 5.320030 5.425024 4.431841 2.190402 8 N 2.553787 5.241965 7.434858 2.780586 4.359845 9 N 9.350755 12.650748 13.169041 9.009444 10.095240 10 C 7.239753 5.846979 6.033123 4.034710 2.081781 11 C 6.608330 4.013570 5.061526 3.746386 1.345856 12 C 4.091750 3.024408 5.797194 2.419666 1.445406 13 C 4.033888 2.886128 4.877752 1.402120 2.487137 14 C 2.847306 2.997553 5.891671 2.439635 3.844841 15 C 3.720355 3.815072 5.636236 2.944728 5.042379 16 C 1.735113 4.209479 7.182122 2.950076 4.268536 17 C 1.718879 6.304847 9.546363 4.999023 5.921694 18 C 2.540453 6.319854 8.804334 4.095496 5.323760 19 C 8.194166 11.537867 12.271709 7.979222 9.101519 20 C 3.987061 7.603493 9.503096 4.766102 6.015170 21 C 4.706201 8.672626 10.838160 6.074569 6.981114 22 C 6.080256 9.897959 11.634394 6.957546 7.881492 23 C 6.762724 10.174903 11.228978 6.763085 7.935173 24 C 6.292428 9.285121 9.945560 5.617200 7.098049 25 C 4.975451 7.970360 9.011759 4.487516 6.090088 26 C 5.259642 2.375606 3.621345 2.354921 2.986458 27 C 6.427769 3.624186 2.346239 2.640946 3.600652 28 C 7.597044 4.077292 1.342266 4.025446 4.604534 29 C 7.835319 3.615376 2.349366 4.938420 5.082600 30 C 6.912071 2.342805 3.606442 4.791344 4.665613 31 C 5.588126 1.356024 4.063829 3.681330 3.656162 32 H 8.031839 6.921970 6.678417 4.766188 3.123132 33 H 6.782232 3.395211 4.818382 4.214690 2.134640 34 H 4.155541 4.786532 5.732877 0.972482 3.190511 35 H 2.843403 2.271401 6.225993 3.355776 4.121934 36 H 2.455865 7.214211 10.624926 6.061821 6.846658 37 H 4.433967 8.670211 11.353914 6.571974 7.222946 38 H 6.780577 10.751013 12.671930 7.974069 8.718106 39 H 7.115288 9.735151 9.797429 5.807147 7.433919 40 H 4.912921 7.366720 8.021979 3.650990 5.615880 41 H 6.573650 4.512086 2.588921 2.240927 3.710301 42 H 8.869776 4.502204 2.592363 5.981303 6.044473 43 H 7.347631 2.554074 4.505239 5.760743 5.401318 44 H 4.135028 2.330417 6.127813 3.358907 2.077018 45 H 3.528555 3.861652 6.737919 2.719144 2.041208 46 H 4.214328 4.655893 5.523193 2.601659 5.155459 47 H 3.473366 4.392129 6.613801 3.931090 5.953220 48 H 4.613663 3.484695 4.916352 3.335422 5.240013 6 7 8 9 10 6 N 0.000000 7 N 2.262444 0.000000 8 N 4.441860 6.403681 0.000000 9 N 9.104463 11.182827 7.626776 0.000000 10 C 1.319756 1.359459 5.723250 9.871063 0.000000 11 C 2.204434 1.319379 5.634056 11.260285 2.086132 12 C 2.432273 3.600481 3.344626 9.971276 3.469401 13 C 3.305763 4.368243 2.961306 9.982321 4.271674 14 C 4.623511 5.865031 2.476137 10.041775 5.719121 15 C 5.743387 6.869892 3.183149 10.375515 6.752387 16 C 4.730889 6.420692 1.301993 8.886648 5.989507 17 C 6.040616 8.046821 2.304969 7.760686 7.359086 18 C 5.239329 7.352349 1.379461 6.863599 6.542299 19 C 8.177719 10.314998 6.484482 1.159420 9.030432 20 C 5.602574 7.831848 2.463197 5.388911 6.823744 21 C 6.480092 8.736919 3.725861 4.831296 7.663547 22 C 7.191409 9.445600 4.870825 3.508363 8.264759 23 C 7.127120 9.330686 5.081024 2.595464 8.101526 24 C 6.334561 8.483978 4.247721 3.511233 7.305388 25 C 5.522153 7.695661 2.868459 4.834147 6.626472 26 C 4.020065 4.286223 4.427744 11.329753 4.613352 27 C 4.367144 4.326289 5.198912 11.513089 4.689786 28 C 5.435720 4.868609 6.550233 12.830443 5.513607 29 C 6.128910 5.347250 7.216623 13.909533 6.199195 30 C 5.887663 5.310954 6.686518 13.767528 6.141328 31 C 4.901467 4.801211 5.354325 12.542148 5.398362 32 H 2.098383 2.150392 6.350519 9.574601 1.080539 33 H 3.232471 2.146913 6.115694 12.202383 3.146017 34 H 3.212697 4.941519 1.960290 8.143991 4.318845 35 H 5.104869 6.114231 3.317382 10.935173 6.144791 36 H 6.909155 8.944423 3.347114 7.715636 8.216965 37 H 6.837665 9.056060 4.064118 5.635112 8.049722 38 H 8.006606 10.246826 5.828358 3.487870 9.050171 39 H 6.605106 8.632580 4.888578 3.493152 7.450401 40 H 5.141882 7.194450 2.523653 5.648773 6.215462 41 H 4.151502 4.379279 4.951155 10.715983 4.479076 42 H 7.066652 6.056414 8.291722 14.913620 7.010296 43 H 6.685235 5.999205 7.442695 14.673234 6.918251 44 H 3.256682 3.977571 4.043230 10.887836 4.123869 45 H 2.505033 4.191706 2.731780 9.124644 3.742353 46 H 5.631693 6.881728 3.003822 9.653145 6.620079 47 H 6.647498 7.870096 3.484848 10.568324 7.721724 48 H 6.080339 6.861240 4.186361 11.334292 6.941910 11 12 13 14 15 11 C 0.000000 12 C 2.525049 0.000000 13 C 3.336667 1.553672 0.000000 14 C 4.762029 2.550942 1.564248 0.000000 15 C 5.833560 3.921570 2.559087 1.535411 0.000000 16 C 5.437203 2.966146 2.521798 1.506226 2.487764 17 C 7.211935 4.770197 4.811720 3.916943 4.686603 18 C 6.651766 4.352344 4.260626 3.669838 4.361327 19 C 10.305054 8.899014 8.902482 8.914190 9.277711 20 C 7.349456 5.317486 5.267857 4.932955 5.495913 21 C 8.317075 6.335194 6.496787 6.138659 6.788405 22 C 9.185853 7.409279 7.560838 7.335616 7.902921 23 C 9.189313 7.607879 7.598927 7.531737 7.942908 24 C 8.321042 6.784830 6.581406 6.591898 6.877837 25 C 7.358376 5.597808 5.332402 5.232051 5.567104 26 C 3.216691 2.511574 1.526215 2.538019 3.006117 27 C 3.581023 3.564149 2.532113 3.629945 3.685508 28 C 4.220143 4.699084 3.806076 4.780692 4.691524 29 C 4.542704 5.060216 4.349727 5.134349 5.134189 30 C 4.255434 4.381193 3.848750 4.428228 4.667682 31 C 3.599671 3.107410 2.563096 3.124927 3.631309 32 H 3.129122 4.455206 5.201383 6.626750 7.606061 33 H 1.080600 2.859957 3.521857 4.816893 5.830604 34 H 4.312346 2.637343 1.925009 2.510539 3.102105 35 H 4.890786 2.755407 2.167090 1.092520 2.155600 36 H 8.137322 5.728395 5.870720 4.953819 5.686767 37 H 8.555204 6.479448 6.781957 6.302903 7.068891 38 H 10.013860 8.261003 8.516908 8.265700 8.884610 39 H 8.573953 7.250885 6.928451 7.068295 7.214888 40 H 6.824451 5.132145 4.629161 4.609216 4.786381 41 H 3.866337 3.800733 2.722485 3.871756 3.835325 42 H 5.366368 6.104475 5.432532 6.186593 6.103280 43 H 4.921844 5.064285 4.697778 5.102178 5.381248 44 H 2.748660 1.090819 2.189080 2.815687 4.233303 45 H 3.312130 1.090547 2.180855 2.756605 4.192742 46 H 5.999219 4.214108 2.776133 2.167622 1.091815 47 H 6.796012 4.718329 3.511372 2.173252 1.092583 48 H 5.799715 4.243654 2.823000 2.173455 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432098 0.000000 18 C 2.226415 1.365931 0.000000 19 C 7.736605 6.614950 5.704191 0.000000 20 C 3.596206 2.537577 1.474795 4.229496 0.000000 21 C 4.717050 3.035898 2.503718 3.720468 1.399706 22 C 5.972923 4.412307 3.775669 2.453973 2.420681 23 C 6.317351 5.203703 4.268157 1.436046 2.793452 24 C 5.537472 4.938060 3.764294 2.455223 2.420246 25 C 4.154628 3.755580 2.486384 3.722106 1.399244 26 C 3.866626 6.242931 5.753658 10.278332 6.758718 27 C 4.884794 7.246054 6.565737 10.526887 7.380062 28 C 6.140784 8.539161 7.919693 11.865014 8.761973 29 C 6.585634 8.989608 8.556575 12.904621 9.549843 30 C 5.872330 8.207733 7.956074 12.711690 9.085119 31 C 4.524981 6.841348 6.597589 11.465408 7.750596 32 H 6.780042 7.966932 7.062552 8.828868 7.132781 33 H 5.700956 7.616056 7.188820 11.216973 8.037675 34 H 2.481423 4.224645 3.204887 7.087598 3.796187 35 H 2.119678 4.264075 4.328115 9.794130 5.699119 36 H 3.490836 1.079676 2.207521 6.609667 2.938111 37 H 4.822413 2.754783 2.728488 4.585923 2.160052 38 H 6.860751 5.079412 4.649802 2.673081 3.404081 39 H 6.179376 5.874728 4.633355 2.675289 3.403526 40 H 3.775121 4.020404 2.684452 4.596272 2.149504 41 H 4.907993 7.152658 6.297714 9.772872 6.925362 42 H 7.651319 10.057686 9.634822 13.924566 10.622274 43 H 6.514058 8.762472 8.651926 13.599448 9.855839 44 H 3.363567 5.099464 4.955960 9.799400 6.064692 45 H 2.570016 3.919294 3.501387 8.039174 4.420337 46 H 2.772222 4.812493 4.206998 8.592467 5.106224 47 H 2.698729 4.503852 4.416110 9.461531 5.608410 48 H 3.440166 5.718009 5.414215 10.252455 6.540163 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407956 1.399223 0.000000 24 C 2.787040 2.424279 1.398647 0.000000 25 C 2.412897 2.787973 2.408517 1.386190 0.000000 26 C 8.012324 9.052149 9.014315 7.922932 6.718125 27 C 8.692169 9.598414 9.362316 8.159035 7.080277 28 C 10.075401 10.982306 10.724433 9.501533 8.446444 29 C 10.825157 11.831716 11.701255 10.534215 9.397818 30 C 10.294996 11.401533 11.433195 10.360118 9.134942 31 C 8.937150 10.067603 10.158332 9.135130 7.878160 32 H 7.880234 8.311897 8.044855 7.305120 6.819254 33 H 9.037105 9.991865 10.049942 9.160481 8.115452 34 H 5.110737 5.994701 5.835185 4.726567 3.549359 35 H 6.792844 8.061729 8.388446 7.536677 6.163774 36 H 2.942309 4.260780 5.270685 5.277388 4.277892 37 H 1.084642 2.134102 3.386307 3.871411 3.400325 38 H 2.147904 1.083961 2.155580 3.405556 3.871898 39 H 3.871038 3.405689 2.155061 1.084010 2.148112 40 H 3.393803 3.871541 3.392011 2.143655 1.083585 41 H 8.256355 9.047724 8.679578 7.423709 6.446647 42 H 11.903512 12.899122 12.741086 11.554639 10.439849 43 H 11.018169 12.176861 12.292344 11.266017 10.008216 44 H 7.000110 8.154146 8.478637 7.726685 6.501387 45 H 5.336844 6.428434 6.730295 6.030443 4.854684 46 H 6.465639 7.451488 7.321111 6.159241 4.928410 47 H 6.815476 7.970650 8.111284 7.135838 5.820753 48 H 7.845791 8.947559 8.940268 7.825772 6.543698 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.406054 1.385573 0.000000 29 C 2.823995 2.428311 1.385239 0.000000 30 C 2.442497 2.786105 2.381926 1.390374 0.000000 31 C 1.394706 2.379137 2.721589 2.393544 1.384111 32 H 5.589022 5.529009 6.322496 7.096335 7.144214 33 H 3.023885 3.480732 3.855843 3.864200 3.446911 34 H 3.197693 3.607160 4.991998 5.876010 5.636100 35 H 2.754826 4.036866 4.995675 5.051028 4.095049 36 H 7.296096 8.320892 9.608746 10.028311 9.201649 37 H 8.305310 9.125426 10.493575 11.128380 10.474022 38 H 10.022495 10.613305 11.997795 12.816806 12.340942 39 H 8.154242 8.206774 9.497274 10.623191 10.590193 40 H 5.914922 6.162810 7.507653 8.508337 8.336460 41 H 2.145056 1.081631 2.146784 3.402986 3.867629 42 H 3.906954 3.403548 2.146333 1.083172 2.163022 43 H 3.409393 3.869066 3.378801 2.163069 1.083477 44 H 2.742119 3.978628 4.912113 4.969503 4.043585 45 H 3.460847 4.470144 5.690301 6.118087 5.425899 46 H 3.332999 3.680984 4.777447 5.484342 5.256251 47 H 4.013235 4.746147 5.673336 5.998663 5.435466 48 H 2.670718 3.206794 3.962173 4.280318 3.887577 31 32 33 34 35 31 C 0.000000 32 H 6.439414 0.000000 33 H 2.994125 4.160180 0.000000 34 H 4.436737 4.953893 4.880569 0.000000 35 H 2.819263 7.125999 4.743048 3.509919 0.000000 36 H 7.837981 8.775797 8.548757 5.263567 5.209421 37 H 9.094833 8.332803 9.211998 5.639295 6.803553 38 H 10.992823 9.053383 10.825904 7.014381 8.929189 39 H 9.440660 7.360885 9.436446 5.011186 8.075715 40 H 7.137037 6.476273 7.538042 2.776190 5.624101 41 H 3.366582 5.174980 4.046811 3.163968 4.519937 42 H 3.386853 7.860457 4.626370 6.928866 6.059019 43 H 2.134960 7.939632 3.984898 6.557958 4.567166 44 H 2.809862 5.157822 2.720509 3.624601 2.575012 45 H 4.109243 4.588652 3.806973 2.528588 3.066283 46 H 4.263251 7.366627 6.151194 2.671094 3.060893 47 H 4.439864 8.572657 6.761867 3.919016 2.516848 48 H 3.085681 7.837897 5.633307 3.762611 2.474337 36 37 38 39 40 36 H 0.000000 37 H 2.338219 0.000000 38 H 4.727897 2.459889 0.000000 39 H 6.287906 4.955362 4.299531 0.000000 40 H 4.743003 4.295674 4.955473 2.474559 0.000000 41 H 8.228369 8.801368 10.084892 7.368901 5.484670 42 H 11.092409 12.211520 13.888555 11.603285 9.530818 43 H 9.706827 11.113026 13.084225 11.548869 9.251654 44 H 5.989993 6.998943 8.950008 8.253299 6.082901 45 H 4.825380 5.436160 7.239941 6.608279 4.563880 46 H 5.823862 6.904142 8.479735 6.379671 4.038363 47 H 5.396307 7.008771 8.906625 7.545620 5.147028 48 H 6.716036 8.127199 9.939028 8.087423 5.699938 41 42 43 44 45 41 H 0.000000 42 H 4.287197 0.000000 43 H 4.950660 2.521030 0.000000 44 H 4.460333 5.965962 4.524031 0.000000 45 H 4.538986 7.172961 6.080326 1.773371 0.000000 46 H 3.519630 6.445653 6.091304 4.761696 4.401851 47 H 4.914085 6.919775 6.016994 4.919029 4.847786 48 H 3.562801 5.182898 4.587348 4.429195 4.751752 46 47 48 46 H 0.000000 47 H 1.776672 0.000000 48 H 1.773574 1.771992 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729501 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5797538882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5373033266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000043 -0.000008 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 6.66D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 5.02D-15 for 3606 3440. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3291 3008. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000689 0.000001640 0.000002788 2 9 -0.000001745 0.000002772 -0.000000455 3 9 -0.000003751 0.000000936 0.000001390 4 8 -0.000000750 -0.000000316 -0.000002739 5 7 -0.000001036 -0.000005044 0.000001810 6 7 0.000000780 0.000002715 -0.000001053 7 7 0.000000269 -0.000001224 0.000001611 8 7 0.000005679 0.000000352 0.000003378 9 7 0.000001550 -0.000000979 -0.000001442 10 6 -0.000000411 -0.000000076 0.000001566 11 6 0.000002143 0.000001495 -0.000000563 12 6 0.000006039 0.000003595 0.000000226 13 6 -0.000001156 0.000003624 0.000002422 14 6 0.000001635 -0.000002141 0.000001033 15 6 0.000000890 0.000000872 -0.000000082 16 6 -0.000004274 -0.000003697 -0.000003694 17 6 0.000002167 -0.000000269 0.000000804 18 6 -0.000003495 -0.000002175 0.000001266 19 6 -0.000002965 -0.000004127 0.000000257 20 6 -0.000000569 0.000001476 -0.000002660 21 6 -0.000001036 -0.000001250 -0.000001554 22 6 0.000000123 0.000000174 -0.000001723 23 6 0.000003042 -0.000001152 0.000000455 24 6 -0.000000956 -0.000000960 -0.000001121 25 6 -0.000002755 0.000000719 -0.000000569 26 6 0.000003644 -0.000000205 -0.000001574 27 6 -0.000000416 0.000000496 -0.000001440 28 6 -0.000000731 0.000001849 0.000000575 29 6 0.000001212 0.000000599 0.000002252 30 6 0.000001341 0.000000632 -0.000000323 31 6 0.000000541 0.000000795 -0.000000152 32 1 0.000000908 -0.000002207 -0.000000253 33 1 -0.000000397 0.000001087 -0.000000605 34 1 0.000001102 -0.000000143 0.000000441 35 1 0.000000213 0.000000715 -0.000000216 36 1 0.000000093 -0.000000684 -0.000001356 37 1 0.000000761 -0.000000874 -0.000000526 38 1 0.000000031 -0.000002337 -0.000000640 39 1 -0.000000311 -0.000001855 -0.000000973 40 1 -0.000000499 -0.000000174 -0.000001934 41 1 0.000000299 0.000000103 0.000001667 42 1 -0.000000107 0.000001506 0.000001042 43 1 -0.000000671 0.000001944 0.000000656 44 1 -0.000002081 0.000000854 -0.000000004 45 1 -0.000000708 -0.000001640 0.000002176 46 1 -0.000000770 0.000001154 -0.000000307 47 1 -0.000001803 -0.000000114 0.000000514 48 1 -0.000000378 0.000001538 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006039 RMS 0.000001781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004882 RMS 0.000001239 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 DE= 9.21D-10 DEPred=-2.41D-11 R=-3.82D+01 Trust test=-3.82D+01 RLast= 2.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 ITU= -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00003 0.00097 0.00177 0.00279 Eigenvalues --- 0.00428 0.00615 0.00643 0.00873 0.01025 Eigenvalues --- 0.01351 0.01575 0.01671 0.01784 0.01818 Eigenvalues --- 0.01875 0.01931 0.01998 0.02022 0.02118 Eigenvalues --- 0.02143 0.02155 0.02191 0.02217 0.02255 Eigenvalues --- 0.02354 0.02369 0.02417 0.02526 0.02608 Eigenvalues --- 0.02612 0.03032 0.03261 0.03614 0.03897 Eigenvalues --- 0.04345 0.04668 0.04780 0.05065 0.05260 Eigenvalues --- 0.05352 0.05521 0.05708 0.06312 0.06663 Eigenvalues --- 0.07551 0.07712 0.07952 0.08827 0.10581 Eigenvalues --- 0.10875 0.11753 0.12457 0.12734 0.13414 Eigenvalues --- 0.13972 0.14632 0.14798 0.15047 0.15120 Eigenvalues --- 0.15404 0.15626 0.15709 0.15875 0.16013 Eigenvalues --- 0.16204 0.17096 0.17819 0.18854 0.18895 Eigenvalues --- 0.20127 0.20785 0.20989 0.21168 0.21725 Eigenvalues --- 0.21943 0.22274 0.22458 0.22831 0.23289 Eigenvalues --- 0.23654 0.23902 0.24652 0.24809 0.25826 Eigenvalues --- 0.26553 0.26964 0.28144 0.29160 0.29613 Eigenvalues --- 0.30673 0.31555 0.32209 0.32676 0.33198 Eigenvalues --- 0.34068 0.34200 0.34514 0.34728 0.35108 Eigenvalues --- 0.35166 0.35357 0.35441 0.35480 0.35600 Eigenvalues --- 0.35737 0.35832 0.36031 0.36260 0.36424 Eigenvalues --- 0.36704 0.37065 0.38137 0.38510 0.39313 Eigenvalues --- 0.39817 0.41654 0.43169 0.43490 0.44287 Eigenvalues --- 0.44795 0.45840 0.46145 0.46932 0.47863 Eigenvalues --- 0.48020 0.48722 0.49208 0.49854 0.50677 Eigenvalues --- 0.51794 0.52505 0.53446 0.54218 0.57185 Eigenvalues --- 0.60253 0.64442 1.27906 Eigenvalue 1 is 1.79D-10 Eigenvector: D18 D19 D17 D15 D16 1 -0.21211 -0.20574 -0.20005 -0.18483 -0.17846 D65 D14 D33 D56 D30 1 0.17608 -0.17277 0.17141 0.16234 0.16031 Eigenvalue 2 is 2.84D-05 Eigenvector: D50 D52 D7 D48 D6 1 0.23068 0.21467 0.20655 0.20630 0.17082 D45 D68 D66 D46 D107 1 -0.17023 0.16418 0.16413 -0.16367 -0.15667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 175 174 173 172 171 RFO step: Lambda=-7.43216107D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01088 0.60815 0.13595 0.11197 0.13304 Iteration 1 RMS(Cart)= 0.00006446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00001 0.00001 0.00002 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56251 0.00000 0.00000 0.00000 0.00001 2.56252 R4 2.53652 0.00000 -0.00001 0.00000 -0.00001 2.53651 R5 2.64962 0.00000 0.00000 -0.00001 -0.00001 2.64962 R6 1.83772 0.00000 0.00000 -0.00001 -0.00001 1.83771 R7 2.55477 0.00000 0.00000 -0.00001 -0.00001 2.55476 R8 2.54330 0.00000 0.00001 0.00001 0.00002 2.54331 R9 2.73142 0.00000 -0.00001 0.00000 -0.00001 2.73141 R10 2.49398 0.00000 0.00000 0.00000 -0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00001 0.00000 2.56901 R12 2.49327 0.00000 0.00000 0.00000 -0.00001 2.49326 R13 2.46041 0.00000 0.00001 0.00000 0.00000 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06135 0.00000 0.00001 0.00001 0.00001 2.06136 R20 2.06084 0.00000 0.00001 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00001 2.95601 R22 2.88413 0.00000 0.00001 0.00001 0.00001 2.88414 R23 2.90151 0.00000 0.00000 0.00000 -0.00001 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 -0.00001 -0.00001 2.06322 R27 2.06468 0.00000 0.00000 0.00001 0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58124 0.00000 -0.00001 0.00000 -0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78696 0.00000 -0.00001 0.00000 -0.00001 2.78694 R32 2.71373 0.00000 0.00000 0.00001 0.00001 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 -0.00001 0.00000 2.64414 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00001 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00001 0.00000 2.61772 R48 2.62743 0.00000 0.00000 0.00000 -0.00001 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86623 0.00000 0.00001 0.00001 0.00002 1.86625 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26040 0.00000 0.00001 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 -0.00001 0.00000 1.78514 A8 1.95874 0.00000 -0.00001 0.00000 -0.00001 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00001 -0.00001 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95483 0.00000 -0.00001 0.00000 -0.00001 1.95482 A16 1.90519 0.00000 0.00001 0.00001 0.00002 1.90521 A17 1.85635 0.00000 0.00001 0.00000 0.00001 1.85636 A18 1.92898 0.00000 -0.00001 -0.00001 -0.00001 1.92897 A19 1.91796 0.00000 -0.00001 0.00000 0.00000 1.91795 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00001 0.00001 1.91617 A22 1.92927 0.00000 -0.00001 0.00000 -0.00001 1.92926 A23 1.86727 0.00000 -0.00002 -0.00001 -0.00003 1.86725 A24 1.91638 0.00000 0.00002 0.00001 0.00003 1.91641 A25 1.90705 0.00000 0.00000 -0.00001 -0.00001 1.90704 A26 1.92706 0.00000 0.00000 0.00001 0.00000 1.92707 A27 1.94248 0.00000 0.00000 -0.00001 -0.00001 1.94247 A28 1.92714 0.00000 0.00001 -0.00001 0.00000 1.92714 A29 1.88483 0.00000 -0.00001 0.00001 0.00001 1.88484 A30 1.91545 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88933 0.00000 0.00001 0.00000 0.00001 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 -0.00001 -0.00001 1.92813 A36 1.89976 0.00000 0.00000 0.00001 0.00001 1.89977 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89179 0.00000 0.00001 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14243 0.00000 0.00001 0.00000 0.00001 2.14244 A41 2.15626 0.00000 -0.00001 0.00000 0.00000 2.15626 A42 1.92611 0.00000 0.00000 0.00000 -0.00001 1.92611 A43 2.11165 0.00000 0.00000 0.00001 0.00001 2.11166 A44 2.24516 0.00000 0.00000 -0.00001 0.00000 2.24515 A45 1.99299 0.00000 0.00001 0.00001 0.00001 1.99301 A46 2.08167 0.00000 -0.00002 0.00000 -0.00002 2.08165 A47 2.20846 0.00000 0.00001 0.00000 0.00001 2.20847 A48 2.11412 0.00000 0.00001 0.00000 0.00001 2.11413 A49 2.09037 0.00000 -0.00001 0.00000 -0.00001 2.09036 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08901 0.00000 0.00000 0.00000 0.00001 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10086 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09226 0.00000 0.00000 0.00001 0.00001 2.09227 A58 2.09473 0.00000 0.00000 -0.00001 0.00000 2.09472 A59 2.09619 0.00000 -0.00001 0.00000 -0.00001 2.09618 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09320 0.00000 0.00000 0.00000 -0.00001 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 -0.00001 2.08381 A65 2.09344 0.00000 0.00000 0.00001 0.00001 2.09345 A66 2.09807 0.00000 -0.00001 0.00000 -0.00001 2.09806 A67 2.14012 0.00000 0.00001 0.00000 0.00001 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 -0.00001 2.09335 A70 2.08757 0.00000 -0.00001 0.00000 0.00000 2.08756 A71 2.10222 0.00000 0.00001 0.00000 0.00001 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 -0.00001 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 -0.00001 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11999 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11963 0.00000 0.00000 0.00000 0.00001 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08473 0.00000 0.00001 0.00000 0.00001 2.08474 A82 2.05102 0.00000 -0.00001 -0.00001 -0.00001 2.05101 A83 2.14739 0.00000 0.00000 0.00001 0.00000 2.14739 A84 3.14022 0.00000 0.00002 0.00001 0.00003 3.14025 A85 3.14363 0.00000 -0.00005 0.00001 -0.00004 3.14359 D1 -0.00047 0.00000 -0.00003 0.00000 -0.00003 -0.00050 D2 3.12892 0.00000 0.00001 0.00001 0.00002 3.12895 D3 0.00834 0.00000 0.00001 0.00000 0.00002 0.00836 D4 -3.11076 0.00000 0.00004 0.00000 0.00004 -3.11072 D5 1.21922 0.00000 -0.00003 -0.00005 -0.00008 1.21915 D6 -0.89753 0.00000 -0.00005 -0.00006 -0.00011 -0.89764 D7 -2.99643 0.00000 -0.00004 -0.00006 -0.00010 -2.99653 D8 0.00641 0.00000 0.00000 -0.00001 -0.00002 0.00639 D9 3.08285 0.00000 -0.00002 -0.00002 -0.00004 3.08281 D10 -0.00808 0.00000 0.00000 0.00001 0.00001 -0.00807 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -3.07710 0.00000 0.00002 0.00002 0.00004 -3.07705 D13 0.06886 0.00000 0.00002 0.00001 0.00003 0.06889 D14 -1.60379 0.00000 -0.00001 0.00007 0.00006 -1.60373 D15 2.53735 0.00000 -0.00001 0.00007 0.00007 2.53741 D16 0.49185 0.00000 -0.00002 0.00007 0.00006 0.49191 D17 1.45821 0.00000 -0.00003 0.00006 0.00003 1.45824 D18 -0.68384 0.00000 -0.00003 0.00006 0.00004 -0.68380 D19 -2.72933 0.00000 -0.00004 0.00006 0.00003 -2.72930 D20 -0.00292 0.00000 0.00000 0.00001 0.00001 -0.00291 D21 3.13182 0.00000 0.00004 -0.00001 0.00002 3.13184 D22 -0.00170 0.00000 0.00000 0.00000 -0.00001 -0.00171 D23 -3.13632 0.00000 -0.00004 0.00002 -0.00001 -3.13633 D24 0.00578 0.00000 0.00000 -0.00001 0.00000 0.00578 D25 -3.14038 0.00000 0.00000 0.00001 0.00001 -3.14037 D26 -0.00755 0.00000 0.00004 -0.00001 0.00003 -0.00752 D27 -3.13684 0.00000 0.00000 -0.00002 -0.00002 -3.13686 D28 0.01439 0.00000 -0.00003 0.00001 -0.00002 0.01438 D29 -3.13848 0.00000 -0.00003 0.00002 -0.00001 -3.13850 D30 0.92971 0.00000 0.00000 -0.00002 -0.00002 0.92968 D31 3.05419 0.00000 0.00000 -0.00001 -0.00001 3.05418 D32 -1.11307 0.00000 0.00002 -0.00001 0.00001 -1.11307 D33 3.05820 0.00000 0.00001 -0.00002 -0.00002 3.05819 D34 -1.10050 0.00000 0.00001 -0.00001 0.00000 -1.10050 D35 1.01542 0.00000 0.00002 -0.00001 0.00002 1.01544 D36 -1.12959 0.00000 -0.00001 -0.00003 -0.00003 -1.12962 D37 0.99489 0.00000 0.00000 -0.00002 -0.00002 0.99488 D38 3.11081 0.00000 0.00001 -0.00001 0.00000 3.11082 D39 -1.03090 0.00000 0.00002 0.00004 0.00006 -1.03084 D40 1.10090 0.00000 0.00002 0.00003 0.00005 1.10095 D41 -3.11964 0.00000 0.00003 0.00003 0.00006 -3.11958 D42 3.13566 0.00000 0.00001 0.00002 0.00003 3.13570 D43 -1.01572 0.00000 0.00001 0.00001 0.00002 -1.01570 D44 1.04692 0.00000 0.00002 0.00002 0.00003 1.04695 D45 1.03181 0.00000 -0.00001 0.00003 0.00002 1.03184 D46 -3.11957 0.00000 -0.00001 0.00002 0.00001 -3.11956 D47 -1.05693 0.00000 0.00000 0.00002 0.00002 -1.05690 D48 -0.03450 0.00000 0.00002 -0.00002 0.00000 -0.03450 D49 -3.14061 0.00000 0.00003 -0.00001 0.00001 -3.14060 D50 2.03894 0.00000 0.00002 -0.00002 -0.00001 2.03894 D51 -1.06717 0.00000 0.00002 -0.00001 0.00001 -1.06716 D52 -2.13481 0.00000 0.00004 -0.00002 0.00003 -2.13479 D53 1.04226 0.00000 0.00004 -0.00001 0.00004 1.04229 D54 1.00283 0.00000 -0.00003 -0.00003 -0.00006 1.00277 D55 3.10066 0.00000 -0.00003 -0.00002 -0.00005 3.10061 D56 -1.08976 0.00000 -0.00003 -0.00003 -0.00006 -1.08982 D57 -1.13573 0.00000 -0.00004 -0.00001 -0.00005 -1.13578 D58 0.96210 0.00000 -0.00004 0.00000 -0.00005 0.96206 D59 3.05487 0.00000 -0.00004 -0.00001 -0.00005 3.05482 D60 3.08049 0.00000 -0.00004 -0.00001 -0.00006 3.08043 D61 -1.10486 0.00000 -0.00004 -0.00001 -0.00005 -1.10492 D62 0.98790 0.00000 -0.00004 -0.00001 -0.00005 0.98785 D63 2.36433 0.00000 -0.00004 -0.00004 -0.00008 2.36425 D64 -0.79066 0.00000 0.00000 -0.00003 -0.00003 -0.79069 D65 -1.77123 0.00000 -0.00004 -0.00005 -0.00009 -1.77132 D66 1.35697 0.00000 0.00000 -0.00004 -0.00004 1.35693 D67 0.30445 0.00000 -0.00004 -0.00005 -0.00009 0.30435 D68 -2.85054 0.00000 0.00000 -0.00004 -0.00004 -2.85058 D69 -0.01445 0.00000 0.00001 -0.00001 0.00000 -0.01446 D70 3.13939 0.00000 0.00001 -0.00002 -0.00001 3.13938 D71 3.10245 0.00000 -0.00002 0.00000 -0.00003 3.10243 D72 -0.02689 0.00000 -0.00002 -0.00001 -0.00003 -0.02692 D73 2.83037 0.00000 -0.00002 -0.00001 -0.00003 2.83034 D74 -0.31026 0.00000 -0.00004 0.00001 -0.00003 -0.31029 D75 -0.32403 0.00000 -0.00002 0.00000 -0.00002 -0.32406 D76 2.81853 0.00000 -0.00005 0.00002 -0.00003 2.81850 D77 3.12990 0.00000 -0.00002 0.00002 0.00000 3.12991 D78 -0.03197 0.00000 -0.00002 0.00000 -0.00002 -0.03199 D79 -0.01265 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10866 0.00000 0.00000 -0.00002 -0.00002 3.10864 D81 -3.13351 0.00000 0.00003 -0.00002 0.00001 -3.13350 D82 0.00277 0.00000 0.00002 -0.00001 0.00001 0.00278 D83 0.00902 0.00000 0.00001 0.00000 0.00001 0.00903 D84 -3.13788 0.00000 0.00000 0.00001 0.00001 -3.13787 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13876 0.00000 0.00001 -0.00001 0.00000 3.13877 D87 -3.11427 0.00000 0.00000 0.00002 0.00001 -3.11426 D88 0.01720 0.00000 0.00002 0.00001 0.00003 0.01723 D89 3.13984 0.00000 0.00001 -0.00002 -0.00001 3.13982 D90 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00832 0.00000 -0.00001 -0.00002 -0.00003 0.00829 D92 -3.12972 0.00000 -0.00002 0.00001 -0.00001 -3.12973 D93 3.13979 0.00000 0.00000 0.00003 0.00003 3.13981 D94 0.00054 0.00000 0.00001 0.00001 0.00001 0.00055 D95 -0.00537 0.00000 0.00001 0.00000 0.00001 -0.00536 D96 3.13857 0.00000 0.00001 -0.00002 0.00000 3.13856 D97 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00013 D98 -3.13636 0.00000 0.00000 -0.00001 -0.00002 -3.13638 D99 3.13912 0.00000 -0.00002 0.00002 0.00000 3.13912 D100 0.00287 0.00000 -0.00001 0.00001 0.00000 0.00287 D101 -3.10717 0.00000 0.00001 0.00001 0.00002 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00084 0.00000 0.00001 0.00000 0.00001 0.00085 D104 3.13317 0.00000 0.00000 -0.00001 -0.00001 3.13316 D105 -0.02552 0.00000 -0.00002 -0.00001 -0.00002 -0.02554 D106 3.10531 0.00000 -0.00002 0.00000 -0.00002 3.10529 D107 -3.13266 0.00000 -0.00001 0.00000 -0.00001 -3.13267 D108 -0.00183 0.00000 -0.00002 0.00001 -0.00001 -0.00184 D109 3.14046 0.00000 0.00002 -0.00002 0.00000 3.14046 D110 0.00072 0.00000 0.00001 -0.00001 0.00000 0.00072 D111 0.00821 0.00000 0.00003 -0.00001 0.00002 0.00823 D112 -3.13154 0.00000 0.00003 -0.00001 0.00002 -3.13152 D113 -3.14108 0.00000 -0.00003 0.00002 -0.00001 -3.14109 D114 -0.00085 0.00000 -0.00002 0.00001 -0.00001 -0.00086 D115 -0.00134 0.00000 -0.00002 0.00001 -0.00001 -0.00135 D116 3.13889 0.00000 -0.00001 0.00001 -0.00001 3.13888 D117 0.00038 0.00000 0.00001 0.00000 0.00000 0.00038 D118 3.14129 0.00000 0.00001 -0.00001 0.00000 3.14129 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 -0.00001 0.00000 0.00108 D121 3.13225 0.00000 0.00001 0.00000 0.00001 3.13226 D122 0.00123 0.00000 0.00001 -0.00001 0.00000 0.00123 D123 -0.00868 0.00000 0.00000 0.00001 0.00001 -0.00866 D124 -3.13970 0.00000 0.00001 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.117036D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989300 7.925927 6.668442 2 9 0 -2.028058 10.802613 2.837283 3 9 0 2.391061 9.503457 -0.018422 4 8 0 1.075289 8.397748 4.446876 5 7 0 1.120161 11.155986 5.091870 6 7 0 2.129814 10.893092 5.951623 7 7 0 2.734180 12.507170 4.485968 8 7 0 -0.506335 7.357904 6.483793 9 7 0 3.780834 4.284034 11.991843 10 6 0 3.069104 11.727865 5.548344 11 6 0 1.502066 12.113201 4.226285 12 6 0 -0.106721 10.393147 5.136848 13 6 0 -0.065848 9.168192 4.182011 14 6 0 -1.361388 8.310736 4.364305 15 6 0 -1.360463 7.093191 3.428857 16 6 0 -1.492544 7.854204 5.793671 17 6 0 -2.206044 7.240203 8.036227 18 6 0 -0.887223 7.011790 7.763653 19 6 0 2.993756 4.748939 11.278661 20 6 0 0.112481 6.436677 8.682802 21 6 0 -0.104927 6.412640 10.065310 22 6 0 0.834167 5.857696 10.919681 23 6 0 2.016734 5.323121 10.396626 24 6 0 2.249634 5.351348 9.017796 25 6 0 1.301583 5.905101 8.171581 26 6 0 0.050720 9.656780 2.740815 27 6 0 1.176467 9.341447 1.982413 28 6 0 1.295310 9.822075 0.688318 29 6 0 0.327045 10.619349 0.100352 30 6 0 -0.801628 10.940811 0.845933 31 6 0 -0.918366 10.458480 2.138021 32 1 0 4.028838 11.781206 6.041933 33 1 0 0.858167 12.485222 3.442259 34 1 0 0.938915 7.978427 5.313641 35 1 0 -2.220457 8.942518 4.126709 36 1 0 -2.753941 7.027406 8.941890 37 1 0 -1.006066 6.846946 10.484565 38 1 0 0.661386 5.844334 11.989700 39 1 0 3.168019 4.938945 8.615833 40 1 0 1.476336 5.924391 7.102351 41 1 0 1.956666 8.728664 2.413359 42 1 0 0.456222 10.978508 -0.913344 43 1 0 -1.590925 11.560815 0.437853 44 1 0 -0.943683 11.046055 4.885638 45 1 0 -0.221452 10.056364 6.167727 46 1 0 -0.473941 6.482371 3.610599 47 1 0 -2.250567 6.482249 3.596827 48 1 0 -1.354441 7.413665 2.384637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886419 0.000000 3 F 8.726456 5.419545 0.000000 4 O 4.656056 4.243222 4.784636 0.000000 5 N 5.459536 3.888357 5.519160 2.833003 0.000000 6 N 5.960136 5.195691 6.135208 3.098875 1.351920 7 N 7.649131 5.320018 5.424901 4.431793 2.190405 8 N 2.553793 5.242013 7.434858 2.780619 4.359859 9 N 9.350759 12.650734 13.168915 9.009392 10.095173 10 C 7.239724 5.846965 6.032961 4.034625 2.081776 11 C 6.608310 4.013570 5.061484 3.746383 1.345864 12 C 4.091725 3.024434 5.797178 2.419675 1.445401 13 C 4.033873 2.886156 4.877750 1.402117 2.487124 14 C 2.847318 2.997616 5.891668 2.439629 3.844852 15 C 3.720412 3.815161 5.636226 2.944677 5.042361 16 C 1.735122 4.209528 7.182120 2.950096 4.268549 17 C 1.718878 6.304876 9.546364 4.999050 5.921675 18 C 2.540445 6.319887 8.804331 4.095527 5.323756 19 C 8.194165 11.537871 12.271625 7.979199 9.101484 20 C 3.987048 7.603513 9.503072 4.766117 6.015155 21 C 4.706204 8.672640 10.838116 6.074567 6.981065 22 C 6.080256 9.897965 11.634328 6.957529 7.881437 23 C 6.762716 10.174912 11.228916 6.763074 7.935149 24 C 6.292404 9.285133 9.945514 5.617201 7.098058 25 C 4.975424 7.970375 9.011730 4.487530 6.090101 26 C 5.259641 2.375617 3.621339 2.354899 2.986433 27 C 6.427766 3.624195 2.346237 2.640906 3.600617 28 C 7.597048 4.077289 1.342262 4.025404 4.604483 29 C 7.835335 3.615368 2.349358 4.938386 5.082545 30 C 6.912094 2.342798 3.606432 4.791323 4.665572 31 C 5.588139 1.356027 4.063819 3.681316 3.656136 32 H 8.031808 6.921952 6.678200 4.766071 3.123127 33 H 6.782214 3.395212 4.818402 4.214717 2.134649 34 H 4.155612 4.786575 5.732830 0.972476 3.190440 35 H 2.843410 2.271473 6.225983 3.355775 4.121978 36 H 2.455870 7.214245 10.624927 6.061847 6.846641 37 H 4.433983 8.670219 11.353865 6.571964 7.222868 38 H 6.780585 10.751018 12.671857 7.974048 8.718038 39 H 7.115263 9.735166 9.797387 5.807154 7.433951 40 H 4.912873 7.366725 8.021961 3.651011 5.615913 41 H 6.573636 4.512095 2.588931 2.240875 3.710263 42 H 8.869800 4.502198 2.592347 5.981265 6.044412 43 H 7.347660 2.554059 4.505232 5.760725 5.401273 44 H 4.134990 2.330428 6.127800 3.358912 2.077033 45 H 3.528521 3.861680 6.737905 2.719167 2.041215 46 H 4.214414 4.655941 5.523133 2.601566 5.155386 47 H 3.473435 4.392262 6.613806 3.931036 5.953216 48 H 4.613693 3.484770 4.916371 3.335392 5.240013 6 7 8 9 10 6 N 0.000000 7 N 2.262444 0.000000 8 N 4.441851 6.403685 0.000000 9 N 9.104381 11.182737 7.626736 0.000000 10 C 1.319752 1.359461 5.723232 9.870960 0.000000 11 C 2.204434 1.319376 5.634081 11.260219 2.086129 12 C 2.432261 3.600480 3.344646 9.971224 3.469390 13 C 3.305713 4.368217 2.961313 9.982256 4.271618 14 C 4.623488 5.865027 2.476133 10.041718 5.719089 15 C 5.743312 6.869844 3.183118 10.375405 6.752295 16 C 4.730884 6.420699 1.301994 8.886617 5.989496 17 C 6.040599 8.046807 2.304976 7.760705 7.359067 18 C 5.239320 7.352345 1.379461 6.863599 6.542284 19 C 8.177674 10.314951 6.484451 1.159420 9.030373 20 C 5.602554 7.831833 2.463175 5.388918 6.823718 21 C 6.480041 8.736869 3.725844 4.831317 7.663489 22 C 7.191350 9.445540 4.870798 3.508388 8.264689 23 C 7.127090 9.330657 5.080992 2.595471 8.101485 24 C 6.334564 8.483987 4.247682 3.511223 7.305381 25 C 5.522158 7.695674 2.868420 4.834143 6.626468 26 C 4.019998 4.286168 4.427756 11.329680 4.613269 27 C 4.367047 4.326206 5.198912 11.512985 4.689661 28 C 5.435610 4.868494 6.550236 12.830331 5.513459 29 C 6.128808 5.347129 7.216638 13.909437 6.199057 30 C 5.887589 5.310864 6.686545 13.767460 6.141229 31 C 4.901413 4.801154 5.354351 12.542091 5.398292 32 H 2.098378 2.150393 6.350483 9.574472 1.080539 33 H 3.232472 2.146913 6.115733 12.202329 3.146017 34 H 3.212558 4.941410 1.960371 8.143919 4.318689 35 H 5.104891 6.114265 3.317388 10.935140 6.144807 36 H 6.909145 8.944413 3.347118 7.715671 8.216953 37 H 6.837587 9.055978 4.064109 5.635141 8.049637 38 H 8.006536 10.246749 5.828334 3.487906 9.050089 39 H 6.605130 8.632614 4.888541 3.493121 7.450416 40 H 5.141906 7.194485 2.523600 5.648771 6.215477 41 H 4.151390 4.379194 4.951140 10.715861 4.478934 42 H 7.066540 6.056275 8.291739 14.913513 7.010143 43 H 6.685164 5.999113 7.442727 14.673173 6.918157 44 H 3.256702 3.977595 4.043246 10.887798 4.123894 45 H 2.505048 4.191720 2.731802 9.124605 3.742367 46 H 5.631554 6.881607 3.003806 9.653033 6.619912 47 H 6.647431 7.870067 3.484779 10.568170 7.721645 48 H 6.080283 6.861211 4.186344 11.334198 6.941838 11 12 13 14 15 11 C 0.000000 12 C 2.525056 0.000000 13 C 3.336674 1.553673 0.000000 14 C 4.762055 2.550970 1.564253 0.000000 15 C 5.833564 3.921583 2.559081 1.535408 0.000000 16 C 5.437228 2.966168 2.521799 1.506224 2.487756 17 C 7.211924 4.770180 4.811711 3.916950 4.686627 18 C 6.651772 4.352340 4.260620 3.669831 4.361311 19 C 10.305024 8.898984 8.902439 8.914147 9.277617 20 C 7.349451 5.317471 5.267836 4.932931 5.495863 21 C 8.317033 6.335154 6.496753 6.138642 6.788374 22 C 9.185804 7.409234 7.560794 7.335586 7.902866 23 C 9.189297 7.607857 7.598892 7.531696 7.942821 24 C 8.321064 6.784829 6.581381 6.591846 6.877722 25 C 7.358401 5.597811 5.332382 5.232002 5.566999 26 C 3.216680 2.511572 1.526221 2.538031 3.006131 27 C 3.581005 3.564141 2.532113 3.629943 3.685495 28 C 4.220097 4.699067 3.806075 4.780698 4.691534 29 C 4.542641 5.060199 4.349731 5.134374 5.134240 30 C 4.255383 4.381185 3.848762 4.428269 4.667759 31 C 3.599644 3.107410 2.563108 3.124966 3.631374 32 H 3.129118 4.455191 5.201308 6.626699 7.605932 33 H 1.080602 2.859968 3.521892 4.816942 5.830651 34 H 4.312289 2.637325 1.925013 2.510590 3.102127 35 H 4.890841 2.755465 2.167101 1.092520 2.155597 36 H 8.137312 5.728380 5.870712 4.953829 5.686795 37 H 8.555129 6.479386 6.781915 6.302897 7.068893 38 H 10.013794 8.260949 8.516860 8.265677 8.884568 39 H 8.574001 7.250902 6.928434 7.068238 7.214751 40 H 6.824500 5.132159 4.629143 4.609145 4.786239 41 H 3.866323 3.800719 2.722476 3.871736 3.835277 42 H 5.366293 6.104455 5.432536 6.186622 6.103339 43 H 4.921782 5.064273 4.697789 5.102228 5.381346 44 H 2.748678 1.090826 2.189077 2.815713 4.233326 45 H 3.312143 1.090549 2.180855 2.756629 4.192749 46 H 5.999160 4.214078 2.776092 2.167615 1.091811 47 H 6.796035 4.718354 3.511371 2.173252 1.092588 48 H 5.799736 4.243676 2.823011 2.173447 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.432106 0.000000 18 C 2.226410 1.365928 0.000000 19 C 7.736581 6.614961 5.704190 0.000000 20 C 3.596188 2.537572 1.474787 4.229503 0.000000 21 C 4.717042 3.035907 2.503716 3.720479 1.399704 22 C 5.972906 4.412315 3.775663 2.453983 2.420677 23 C 6.317326 5.203705 4.268151 1.436052 2.793453 24 C 5.537433 4.938049 3.764282 2.455225 2.420245 25 C 4.154588 3.755565 2.486371 3.722111 1.399244 26 C 3.866635 6.242933 5.753660 10.278287 6.758704 27 C 4.884793 7.246052 6.565733 10.526819 7.380039 28 C 6.140788 8.539163 7.919692 11.864940 8.761951 29 C 6.585652 8.989621 8.556583 12.904560 9.549829 30 C 5.872361 8.207753 7.956091 12.711650 9.085116 31 C 4.525009 6.841363 6.597603 11.465377 7.750594 32 H 6.780017 7.966911 7.062528 8.828788 7.132744 33 H 5.700992 7.616046 7.188831 11.216953 8.037676 34 H 2.481502 4.224715 3.204953 7.087555 3.796213 35 H 2.119681 4.264084 4.328116 9.794108 5.699107 36 H 3.490845 1.079675 2.207515 6.609685 2.938105 37 H 4.822418 2.754806 2.728490 4.585936 2.160050 38 H 6.860741 5.079425 4.649798 2.673091 3.404077 39 H 6.179334 5.874716 4.633345 2.675281 3.403527 40 H 3.775059 4.020374 2.684430 4.596283 2.149503 41 H 4.907977 7.152644 6.297698 9.772786 6.925326 42 H 7.651341 10.057704 9.634831 13.924497 10.622260 43 H 6.514095 8.762497 8.651946 13.599415 9.855840 44 H 3.363583 5.099439 4.955952 9.799380 6.064677 45 H 2.570039 3.919268 3.501380 8.039153 4.420323 46 H 2.772234 4.812554 4.207011 8.592374 5.106194 47 H 2.698700 4.503859 4.416056 9.461388 5.608316 48 H 3.440154 5.718023 5.414205 10.252378 6.540126 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407959 1.399221 0.000000 24 C 2.787039 2.424273 1.398646 0.000000 25 C 2.412897 2.787970 2.408519 1.386190 0.000000 26 C 8.012296 9.052109 9.014280 7.922907 6.718108 27 C 8.692129 9.598356 9.362263 8.158994 7.080249 28 C 10.075360 10.982247 10.724378 9.501491 8.446416 29 C 10.825128 11.831669 11.701211 10.534182 9.397798 30 C 10.294981 11.401504 11.433168 10.360098 9.134933 31 C 8.937136 10.067578 10.158310 9.135115 7.878152 32 H 7.880169 8.311818 8.044797 7.305094 6.819232 33 H 9.037068 9.991822 10.049934 9.160510 8.115485 34 H 5.110739 5.994677 5.835159 4.726552 3.549371 35 H 6.792844 8.061720 8.388425 7.536641 6.163738 36 H 2.942327 4.260798 5.270691 5.277376 4.277876 37 H 1.084643 2.134105 3.386310 3.871410 3.400325 38 H 2.147903 1.083962 2.155577 3.405551 3.871896 39 H 3.871038 3.405683 2.155057 1.084011 2.148115 40 H 3.393803 3.871541 3.392020 2.143664 1.083588 41 H 8.256299 9.047650 8.679509 7.423656 6.446608 42 H 11.903482 12.899071 12.741037 11.554601 10.439826 43 H 11.018159 12.176837 12.292322 11.266002 10.008210 44 H 7.000075 8.154109 8.478622 7.726687 6.501389 45 H 5.336802 6.428391 6.730279 6.030451 4.854694 46 H 6.465626 7.451446 7.321030 6.159128 4.928315 47 H 6.815415 7.970560 8.111146 7.135660 5.820588 48 H 7.845768 8.947515 8.940199 7.825682 6.543619 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406049 1.385572 0.000000 29 C 2.823994 2.428313 1.385239 0.000000 30 C 2.442501 2.786110 2.381924 1.390371 0.000000 31 C 1.394708 2.379139 2.721583 2.393538 1.384111 32 H 5.588916 5.528846 6.322307 7.096165 7.144094 33 H 3.023917 3.480773 3.855858 3.864183 3.446888 34 H 3.197685 3.607123 4.991960 5.875988 5.636100 35 H 2.754835 4.036861 4.995676 5.051048 4.095088 36 H 7.296099 8.320890 9.608749 10.028326 9.201673 37 H 8.305276 9.125380 10.493530 11.128346 10.474003 38 H 10.022451 10.613242 11.997730 12.816753 12.340909 39 H 8.154223 8.206739 9.497236 10.623160 10.590176 40 H 5.914905 6.162788 7.507632 8.508319 8.336448 41 H 2.145055 1.081632 2.146790 3.402993 3.867636 42 H 3.906953 3.403547 2.146329 1.083172 2.163022 43 H 3.409396 3.869072 3.378802 2.163070 1.083478 44 H 2.742113 3.978622 4.912099 4.969486 4.043572 45 H 3.460848 4.470138 5.690288 6.118075 5.425896 46 H 3.332967 3.680918 4.777405 5.484342 5.256276 47 H 4.013269 4.746147 5.673368 5.998752 5.435588 48 H 2.670750 3.206809 3.962211 4.280393 3.887669 31 32 33 34 35 31 C 0.000000 32 H 6.439329 0.000000 33 H 2.994126 4.160180 0.000000 34 H 4.436746 4.953701 4.880552 0.000000 35 H 2.819301 7.126003 4.743116 3.509973 0.000000 36 H 7.837999 8.775788 8.548744 5.263631 5.209436 37 H 9.094815 8.332716 9.211926 5.639295 6.803565 38 H 10.992795 9.053293 10.825843 7.014353 8.929188 39 H 9.440649 7.360876 9.436502 5.011170 8.075673 40 H 7.137025 6.476267 7.538097 2.776215 5.624039 41 H 3.366584 5.174790 4.046858 3.163907 4.519918 42 H 3.386850 7.860266 4.626340 6.928840 6.059043 43 H 2.134959 7.939523 3.984851 6.557965 4.567215 44 H 2.809855 5.157851 2.720515 3.624597 2.575072 45 H 4.109247 4.588667 3.806981 2.528583 3.066338 46 H 4.263266 7.366414 6.151184 2.671086 3.060884 47 H 4.439965 8.572538 6.761938 3.919030 2.516865 48 H 3.085754 7.837788 5.633373 3.762646 2.474307 36 37 38 39 40 36 H 0.000000 37 H 2.338264 0.000000 38 H 4.727924 2.459891 0.000000 39 H 6.287892 4.955362 4.299525 0.000000 40 H 4.742972 4.295672 4.955475 2.474575 0.000000 41 H 8.228354 8.801307 10.084811 7.368855 5.484643 42 H 11.092430 12.211487 13.888499 11.603249 9.530798 43 H 9.706856 11.113012 13.084198 11.548855 9.251643 44 H 5.989972 6.998885 8.949964 8.253317 6.082907 45 H 4.825357 5.436090 7.239888 6.608306 4.563902 46 H 5.823927 6.904164 8.479705 6.379530 4.038224 47 H 5.396321 7.008760 8.906555 7.545414 5.146815 48 H 6.716053 8.127199 9.938994 8.087316 5.699830 41 42 43 44 45 41 H 0.000000 42 H 4.287201 0.000000 43 H 4.950668 2.521036 0.000000 44 H 4.460324 5.965944 4.524013 0.000000 45 H 4.538971 7.172946 6.080319 1.773375 0.000000 46 H 3.519527 6.445659 6.091352 4.761680 4.401827 47 H 4.914040 6.919877 6.017149 4.919076 4.847797 48 H 3.562791 5.182980 4.587456 4.429220 4.751768 46 47 48 46 H 0.000000 47 H 1.776679 0.000000 48 H 1.773576 1.772000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327631 0.0729507 0.0654672 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5842878316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5418370553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000015 0.000013 -0.000013 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3369 3326. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3665 3664. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000000154 0.000000298 -0.000000951 2 9 0.000001078 0.000000650 0.000001048 3 9 -0.000000147 -0.000000091 0.000000029 4 8 0.000002681 0.000000487 -0.000000471 5 7 -0.000002728 0.000003202 -0.000002638 6 7 0.000002832 -0.000001364 0.000000529 7 7 0.000001526 -0.000001855 0.000003361 8 7 0.000000884 0.000000652 0.000001547 9 7 -0.000000638 -0.000001214 -0.000001636 10 6 0.000003010 0.000002780 0.000001699 11 6 -0.000003010 -0.000003765 -0.000000562 12 6 -0.000000856 0.000000793 -0.000000399 13 6 -0.000001585 0.000003280 -0.000004558 14 6 0.000001721 0.000000342 0.000001529 15 6 -0.000004078 0.000001087 -0.000002221 16 6 -0.000003879 0.000000250 0.000001284 17 6 0.000001407 0.000000139 -0.000000320 18 6 0.000000161 -0.000001402 -0.000000031 19 6 -0.000003417 -0.000001905 -0.000002528 20 6 0.000001496 -0.000000810 -0.000001008 21 6 -0.000000522 0.000000015 -0.000001151 22 6 -0.000001156 -0.000001220 0.000001597 23 6 0.000004528 -0.000002424 0.000001778 24 6 0.000001747 -0.000000867 -0.000002356 25 6 -0.000002218 -0.000000152 -0.000001180 26 6 -0.000000838 0.000001046 -0.000000366 27 6 -0.000000278 0.000001376 -0.000001079 28 6 -0.000002370 0.000002171 0.000000610 29 6 0.000002654 0.000000156 0.000000889 30 6 0.000000681 0.000001292 0.000000722 31 6 -0.000001674 0.000000377 0.000001424 32 1 0.000001026 -0.000001382 0.000000371 33 1 0.000000404 0.000000519 0.000000818 34 1 -0.000001175 -0.000002134 0.000003063 35 1 0.000000495 0.000001636 0.000000176 36 1 -0.000000286 0.000000241 -0.000001041 37 1 0.000000722 -0.000001901 -0.000000565 38 1 0.000000271 -0.000001654 -0.000000898 39 1 -0.000001190 -0.000001371 -0.000001287 40 1 -0.000000202 -0.000001173 0.000000817 41 1 -0.000000451 0.000000715 -0.000000016 42 1 -0.000000447 0.000001523 0.000001020 43 1 -0.000000322 0.000001311 0.000000567 44 1 0.000002295 -0.000000376 0.000001056 45 1 0.000000113 -0.000000723 0.000001723 46 1 0.000000427 -0.000000581 -0.000000095 47 1 0.000001374 0.000001745 -0.000000551 48 1 -0.000000222 0.000000282 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004558 RMS 0.000001602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003944 RMS 0.000000868 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 DE= -3.78D-10 DEPred=-1.12D-09 R= 3.39D-01 Trust test= 3.39D-01 RLast= 3.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00039 0.00153 0.00223 0.00411 Eigenvalues --- 0.00450 0.00462 0.00679 0.00799 0.01110 Eigenvalues --- 0.01242 0.01529 0.01661 0.01762 0.01857 Eigenvalues --- 0.01880 0.01939 0.02031 0.02057 0.02094 Eigenvalues --- 0.02148 0.02160 0.02179 0.02226 0.02302 Eigenvalues --- 0.02319 0.02375 0.02440 0.02527 0.02626 Eigenvalues --- 0.02690 0.02997 0.03175 0.03501 0.03820 Eigenvalues --- 0.04330 0.04394 0.04706 0.04945 0.05346 Eigenvalues --- 0.05475 0.05671 0.05980 0.06326 0.06595 Eigenvalues --- 0.07649 0.07899 0.08145 0.08496 0.10661 Eigenvalues --- 0.11023 0.12288 0.12650 0.13008 0.13528 Eigenvalues --- 0.14234 0.14694 0.14833 0.15194 0.15337 Eigenvalues --- 0.15372 0.15735 0.15766 0.16001 0.16030 Eigenvalues --- 0.16234 0.17078 0.17882 0.18334 0.19155 Eigenvalues --- 0.19753 0.20515 0.20770 0.21176 0.21629 Eigenvalues --- 0.21942 0.22010 0.22565 0.23108 0.23403 Eigenvalues --- 0.23652 0.23986 0.24711 0.25118 0.26070 Eigenvalues --- 0.26488 0.27129 0.27997 0.29256 0.29951 Eigenvalues --- 0.31605 0.31784 0.32361 0.33056 0.33788 Eigenvalues --- 0.34100 0.34308 0.34396 0.34730 0.35108 Eigenvalues --- 0.35174 0.35351 0.35504 0.35521 0.35613 Eigenvalues --- 0.35771 0.35925 0.36001 0.36563 0.36848 Eigenvalues --- 0.36961 0.37248 0.37883 0.38849 0.39562 Eigenvalues --- 0.40304 0.41713 0.43385 0.43783 0.44530 Eigenvalues --- 0.44961 0.45760 0.46405 0.46844 0.47839 Eigenvalues --- 0.48045 0.49086 0.49203 0.50160 0.50538 Eigenvalues --- 0.50932 0.52729 0.52977 0.54156 0.57582 Eigenvalues --- 0.60741 0.64432 1.28306 Eigenvalue 1 is 6.42D-10 Eigenvector: D50 D52 D107 D48 D121 1 0.25689 0.25016 -0.22466 0.21073 0.19454 D46 D35 D123 D43 D45 1 -0.18430 -0.16238 0.16116 -0.16026 -0.15435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 176 175 174 173 172 RFO step: Lambda=-3.59313996D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08615 0.04631 0.64257 0.26896 -0.04399 Iteration 1 RMS(Cart)= 0.00006025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 -0.00001 0.00000 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 -0.00001 -0.00001 3.24820 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00001 2.53651 R5 2.64962 0.00000 0.00001 0.00001 0.00002 2.64963 R6 1.83771 0.00000 0.00001 0.00000 0.00001 1.83773 R7 2.55476 0.00000 0.00001 0.00000 0.00001 2.55477 R8 2.54331 0.00000 -0.00001 -0.00001 -0.00002 2.54330 R9 2.73141 0.00000 0.00000 -0.00001 -0.00001 2.73140 R10 2.49397 0.00000 0.00000 -0.00001 -0.00001 2.49396 R11 2.56901 0.00000 0.00000 0.00001 0.00001 2.56902 R12 2.49326 0.00000 0.00000 0.00001 0.00001 2.49327 R13 2.46041 0.00000 0.00000 0.00000 0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00002 0.00002 2.60682 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 -0.00001 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 -0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 -0.00001 -0.00001 -0.00001 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00001 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00001 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06322 0.00000 0.00000 0.00000 0.00001 2.06323 R27 2.06469 0.00000 -0.00001 0.00000 -0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 -0.00001 -0.00001 2.58122 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 -0.00001 -0.00001 2.78694 R32 2.71374 0.00000 -0.00001 -0.00002 -0.00003 2.71372 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64414 0.00000 0.00000 -0.00001 0.00000 2.64414 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 -0.00001 0.00000 2.64305 R40 2.61952 0.00000 0.00000 0.00001 0.00001 2.61953 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00001 0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 -0.00001 -0.00001 2.61771 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86625 0.00000 -0.00001 -0.00002 -0.00002 1.86622 A3 1.91282 0.00000 0.00000 0.00001 0.00001 1.91283 A4 2.10773 0.00000 0.00000 0.00001 0.00001 2.10774 A5 2.26041 0.00000 0.00000 -0.00003 -0.00003 2.26038 A6 1.78667 0.00000 0.00000 -0.00001 -0.00001 1.78666 A7 1.78514 0.00000 0.00001 -0.00002 -0.00001 1.78513 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00002 0.00001 2.01092 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00001 -0.00001 -0.00001 2.15016 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00003 0.00003 2.14412 A14 2.20988 0.00000 0.00000 -0.00003 -0.00003 2.20986 A15 1.95482 0.00000 0.00000 0.00002 0.00003 1.95484 A16 1.90521 0.00000 -0.00001 0.00001 0.00001 1.90522 A17 1.85636 0.00000 0.00000 -0.00002 -0.00002 1.85634 A18 1.92897 0.00000 0.00000 0.00002 0.00002 1.92899 A19 1.91795 0.00000 0.00000 -0.00005 -0.00005 1.91790 A20 1.89844 0.00000 0.00000 0.00001 0.00001 1.89846 A21 1.91617 0.00000 -0.00001 0.00000 -0.00001 1.91615 A22 1.92926 0.00000 0.00000 0.00001 0.00001 1.92928 A23 1.86725 0.00000 0.00001 -0.00001 0.00000 1.86725 A24 1.91641 0.00000 -0.00001 -0.00001 -0.00002 1.91639 A25 1.90704 0.00000 0.00001 0.00002 0.00003 1.90707 A26 1.92707 0.00000 0.00000 0.00000 -0.00001 1.92706 A27 1.94247 0.00000 0.00001 0.00002 0.00003 1.94250 A28 1.92714 0.00000 0.00001 0.00001 0.00002 1.92717 A29 1.88484 0.00000 -0.00001 -0.00001 -0.00002 1.88482 A30 1.91544 0.00000 0.00000 -0.00001 0.00000 1.91544 A31 1.90344 0.00000 0.00000 -0.00001 -0.00001 1.90343 A32 1.88934 0.00000 0.00000 -0.00001 -0.00001 1.88933 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 -0.00001 -0.00001 1.92756 A35 1.92813 0.00000 0.00001 0.00000 0.00001 1.92814 A36 1.89977 0.00000 -0.00001 0.00000 0.00000 1.89977 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89179 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00001 0.00001 2.14245 A41 2.15626 0.00000 0.00000 -0.00001 -0.00001 2.15625 A42 1.92611 0.00000 0.00000 0.00001 0.00001 1.92612 A43 2.11166 0.00000 -0.00001 -0.00001 -0.00002 2.11164 A44 2.24515 0.00000 0.00001 0.00000 0.00001 2.24516 A45 1.99301 0.00000 0.00000 -0.00001 -0.00001 1.99300 A46 2.08165 0.00000 0.00000 -0.00001 0.00000 2.08164 A47 2.20847 0.00000 0.00000 0.00001 0.00001 2.20848 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00001 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00001 0.00001 2.08902 A55 2.10086 0.00000 0.00000 -0.00001 -0.00001 2.10085 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 -0.00001 -0.00001 -0.00002 2.09226 A58 2.09472 0.00000 0.00001 0.00002 0.00003 2.09475 A59 2.09618 0.00000 0.00000 -0.00001 -0.00001 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00001 2.09319 A62 2.10023 0.00000 0.00000 -0.00001 -0.00001 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 -0.00001 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00001 0.00001 2.09807 A67 2.14013 0.00000 0.00000 -0.00001 -0.00001 2.14012 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 -0.00001 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00001 0.00001 2.08758 A71 2.10223 0.00000 0.00000 -0.00001 -0.00001 2.10222 A72 2.07082 0.00000 0.00000 -0.00001 -0.00001 2.07081 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00001 0.00001 2.13664 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.09984 0.00000 0.00000 0.00000 0.00001 2.09985 A77 2.11999 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00002 -0.00003 -0.00001 -0.03451 D49 -3.14060 0.00000 0.00001 0.00001 0.00002 -3.14058 D50 2.03894 0.00000 0.00002 -0.00003 -0.00001 2.03893 D51 -1.06716 0.00000 0.00001 0.00001 0.00002 -1.06714 D52 -2.13479 0.00000 0.00001 -0.00003 -0.00002 -2.13481 D53 1.04229 0.00000 0.00000 0.00001 0.00001 1.04231 D54 1.00277 0.00000 0.00003 -0.00006 -0.00002 1.00274 D55 3.10061 0.00000 0.00002 -0.00006 -0.00003 3.10057 D56 -1.08982 0.00000 0.00003 -0.00006 -0.00003 -1.08985 D57 -1.13578 0.00000 0.00001 -0.00008 -0.00007 -1.13585 D58 0.96206 0.00000 0.00001 -0.00008 -0.00008 0.96198 D59 3.05482 0.00000 0.00001 -0.00009 -0.00008 3.05474 D60 3.08043 0.00000 0.00002 -0.00006 -0.00005 3.08038 D61 -1.10492 0.00000 0.00001 -0.00006 -0.00005 -1.10497 D62 0.98785 0.00000 0.00002 -0.00007 -0.00006 0.98779 D63 2.36425 0.00000 0.00004 -0.00001 0.00003 2.36428 D64 -0.79069 0.00000 0.00003 -0.00001 0.00002 -0.79067 D65 -1.77132 0.00000 0.00005 0.00003 0.00008 -1.77124 D66 1.35693 0.00000 0.00004 0.00002 0.00006 1.35699 D67 0.30435 0.00000 0.00005 0.00001 0.00006 0.30441 D68 -2.85058 0.00000 0.00004 0.00000 0.00004 -2.85054 D69 -0.01446 0.00000 0.00001 -0.00001 -0.00001 -0.01446 D70 3.13938 0.00000 0.00001 -0.00001 0.00000 3.13939 D71 3.10243 0.00000 0.00000 0.00002 0.00002 3.10244 D72 -0.02692 0.00000 0.00001 0.00002 0.00002 -0.02689 D73 2.83034 0.00000 0.00000 0.00003 0.00003 2.83037 D74 -0.31029 0.00000 -0.00001 0.00006 0.00005 -0.31024 D75 -0.32406 0.00000 0.00000 0.00003 0.00002 -0.32403 D76 2.81850 0.00000 -0.00002 0.00006 0.00004 2.81854 D77 3.12991 0.00000 -0.00002 0.00004 0.00003 3.12993 D78 -0.03199 0.00000 0.00000 0.00003 0.00003 -0.03196 D79 -0.01264 0.00000 0.00000 0.00001 0.00001 -0.01263 D80 3.10864 0.00000 0.00002 0.00000 0.00001 3.10866 D81 -3.13350 0.00000 0.00001 -0.00005 -0.00004 -3.13354 D82 0.00278 0.00000 0.00000 -0.00004 -0.00004 0.00274 D83 0.00903 0.00000 0.00000 -0.00002 -0.00002 0.00901 D84 -3.13787 0.00000 -0.00001 -0.00001 -0.00002 -3.13789 D85 0.00728 0.00000 0.00000 0.00000 0.00001 0.00728 D86 3.13877 0.00000 0.00001 -0.00002 -0.00001 3.13875 D87 -3.11426 0.00000 -0.00001 0.00002 0.00000 -3.11426 D88 0.01723 0.00000 -0.00001 0.00000 -0.00001 0.01722 D89 3.13982 0.00000 0.00002 -0.00005 -0.00003 3.13979 D90 0.00181 0.00000 0.00000 -0.00001 -0.00001 0.00179 D91 0.00829 0.00000 0.00001 -0.00003 -0.00001 0.00828 D92 -3.12973 0.00000 -0.00001 0.00001 0.00000 -3.12972 D93 3.13981 0.00000 -0.00002 0.00004 0.00002 3.13983 D94 0.00055 0.00000 0.00000 0.00004 0.00004 0.00059 D95 -0.00536 0.00000 0.00000 0.00001 0.00000 -0.00536 D96 3.13856 0.00000 0.00002 0.00001 0.00002 3.13859 D97 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00011 D98 -3.13638 0.00000 0.00001 0.00000 0.00001 -3.13637 D99 3.13912 0.00000 -0.00001 0.00001 0.00000 3.13912 D100 0.00287 0.00000 -0.00001 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 -0.00001 0.00005 0.00004 -3.10711 D102 0.02516 0.00000 -0.00001 0.00004 0.00003 0.02519 D103 0.00085 0.00000 0.00000 0.00001 0.00001 0.00086 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00001 -0.00003 -0.00002 -0.02556 D106 3.10529 0.00000 0.00000 -0.00005 -0.00005 3.10524 D107 -3.13267 0.00000 0.00000 0.00002 0.00001 -3.13266 D108 -0.00184 0.00000 -0.00001 -0.00001 -0.00002 -0.00186 D109 3.14046 0.00000 0.00001 0.00002 0.00003 3.14050 D110 0.00072 0.00000 0.00001 0.00001 0.00002 0.00074 D111 0.00823 0.00000 0.00001 0.00003 0.00004 0.00827 D112 -3.13152 0.00000 0.00001 0.00002 0.00003 -3.13149 D113 -3.14109 0.00000 -0.00002 -0.00003 -0.00005 -3.14114 D114 -0.00086 0.00000 -0.00001 -0.00002 -0.00003 -0.00089 D115 -0.00135 0.00000 -0.00001 -0.00003 -0.00004 -0.00139 D116 3.13888 0.00000 0.00000 -0.00001 -0.00002 3.13886 D117 0.00038 0.00000 0.00000 0.00003 0.00003 0.00041 D118 3.14129 0.00000 0.00001 0.00001 0.00003 3.14132 D119 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13982 D120 0.00108 0.00000 0.00001 0.00000 0.00001 0.00108 D121 3.13226 0.00000 0.00000 -0.00003 -0.00003 3.13223 D122 0.00123 0.00000 0.00001 -0.00001 0.00000 0.00123 D123 -0.00866 0.00000 -0.00001 -0.00002 -0.00003 -0.00869 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-6.042041D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989298 7.925930 6.668441 2 9 0 -2.028054 10.802608 2.837288 3 9 0 2.391027 9.503422 -0.018470 4 8 0 1.075327 8.397767 4.446863 5 7 0 1.120181 11.155991 5.091899 6 7 0 2.129850 10.893062 5.951631 7 7 0 2.734205 12.507153 4.485971 8 7 0 -0.506326 7.357948 6.483816 9 7 0 3.780845 4.284183 11.991916 10 6 0 3.069128 11.727840 5.548348 11 6 0 1.502090 12.113166 4.226284 12 6 0 -0.106693 10.393149 5.136833 13 6 0 -0.065826 9.168203 4.181993 14 6 0 -1.361367 8.310759 4.364315 15 6 0 -1.360513 7.093204 3.428875 16 6 0 -1.492540 7.854238 5.793686 17 6 0 -2.206058 7.240172 8.036213 18 6 0 -0.887231 7.011786 7.763667 19 6 0 2.993763 4.749013 11.278690 20 6 0 0.112468 6.436657 8.682805 21 6 0 -0.104973 6.412539 10.065304 22 6 0 0.834128 5.857609 10.919673 23 6 0 2.016745 5.323136 10.396633 24 6 0 2.249676 5.351435 9.017812 25 6 0 1.301609 5.905163 8.171593 26 6 0 0.050719 9.656757 2.740790 27 6 0 1.176461 9.341427 1.982377 28 6 0 1.295294 9.822073 0.688289 29 6 0 0.327047 10.619378 0.100346 30 6 0 -0.801633 10.940817 0.845929 31 6 0 -0.918375 10.458462 2.138010 32 1 0 4.028880 11.781155 6.041910 33 1 0 0.858195 12.485227 3.442275 34 1 0 0.938903 7.978397 5.313605 35 1 0 -2.220419 8.942567 4.126725 36 1 0 -2.753979 7.027359 8.941855 37 1 0 -1.006149 6.846769 10.484553 38 1 0 0.661315 5.844199 11.989685 39 1 0 3.168086 4.939094 8.615847 40 1 0 1.476385 5.924495 7.102367 41 1 0 1.956671 8.728641 2.413304 42 1 0 0.456225 10.978564 -0.913338 43 1 0 -1.590934 11.560824 0.437862 44 1 0 -0.943661 11.046060 4.885663 45 1 0 -0.221400 10.056304 6.167696 46 1 0 -0.473988 6.482370 3.610567 47 1 0 -2.250610 6.482276 3.596913 48 1 0 -1.354559 7.413660 2.384649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886409 0.000000 3 F 8.726463 5.419548 0.000000 4 O 4.656094 4.243225 4.784635 0.000000 5 N 5.459542 3.888384 5.519230 2.832999 0.000000 6 N 5.960148 5.195717 6.135259 3.098846 1.351925 7 N 7.649135 5.320032 5.424957 4.431756 2.190402 8 N 2.553790 5.241994 7.434880 2.780652 4.359827 9 N 9.350751 12.650707 13.168957 9.009397 10.095103 10 C 7.239728 5.846979 6.033019 4.034589 2.081767 11 C 6.608301 4.013576 5.061512 3.746328 1.345856 12 C 4.091748 3.024432 5.797186 2.419665 1.445395 13 C 4.033901 2.886148 4.877744 1.402126 2.487135 14 C 2.847323 2.997598 5.891665 2.439644 3.844841 15 C 3.720372 3.815136 5.636257 2.944741 5.042394 16 C 1.735114 4.209507 7.182134 2.950134 4.268534 17 C 1.718875 6.304875 9.546382 4.999095 5.921696 18 C 2.540446 6.319890 8.804366 4.095578 5.323765 19 C 8.194158 11.537847 12.271655 7.979202 9.101432 20 C 3.987048 7.603514 9.503108 4.766157 6.015165 21 C 4.706205 8.672667 10.838177 6.074629 6.981125 22 C 6.080256 9.897982 11.634383 6.957575 7.881474 23 C 6.762724 10.174906 11.228947 6.763091 7.935127 24 C 6.292410 9.285103 9.945520 5.617189 7.097987 25 C 4.975424 7.970346 9.011738 4.487526 6.090043 26 C 5.259649 2.375623 3.621335 2.354901 2.986497 27 C 6.427781 3.624201 2.346231 2.640911 3.600686 28 C 7.597059 4.077289 1.342265 4.025409 4.604540 29 C 7.835348 3.615374 2.349358 4.938389 5.082579 30 C 6.912096 2.342802 3.606434 4.791326 4.665612 31 C 5.588134 1.356028 4.063821 3.681320 3.656189 32 H 8.031819 6.921965 6.678235 4.766022 3.123120 33 H 6.782222 3.395239 4.818453 4.214697 2.134657 34 H 4.155610 4.786558 5.732834 0.972483 3.190473 35 H 2.843421 2.271432 6.225965 3.355777 4.121943 36 H 2.455853 7.214236 10.624942 6.061894 6.846669 37 H 4.433980 8.670272 11.353947 6.572050 7.222977 38 H 6.780576 10.751041 12.671921 7.974100 8.718093 39 H 7.115262 9.735111 9.797364 5.807106 7.433837 40 H 4.912877 7.366680 8.021946 3.650976 5.615818 41 H 6.573671 4.512109 2.588914 2.240894 3.710339 42 H 8.869813 4.502200 2.592352 5.981267 6.044435 43 H 7.347652 2.554058 4.505236 5.760726 5.401305 44 H 4.134990 2.330454 6.127837 3.358915 2.077031 45 H 3.528526 3.861681 6.737885 2.719102 2.041198 46 H 4.214410 4.655914 5.523131 2.601636 5.155430 47 H 3.473339 4.392246 6.613857 3.931078 5.953220 48 H 4.613640 3.484744 4.916451 3.335496 5.240093 6 7 8 9 10 6 N 0.000000 7 N 2.262453 0.000000 8 N 4.441810 6.403650 0.000000 9 N 9.104291 11.182661 7.626731 0.000000 10 C 1.319748 1.359465 5.723192 9.870874 0.000000 11 C 2.204440 1.319383 5.634029 11.260139 2.086130 12 C 2.432269 3.600464 3.344625 9.971187 3.469378 13 C 3.305714 4.368199 2.961326 9.982255 4.271604 14 C 4.623468 5.865001 2.476132 10.041711 5.719062 15 C 5.743332 6.869863 3.183142 10.375444 6.752314 16 C 4.730867 6.420678 1.301999 8.886615 5.989474 17 C 6.040628 8.046832 2.304972 7.760700 7.359092 18 C 5.239327 7.352356 1.379469 6.863588 6.542291 19 C 8.177606 10.314898 6.484441 1.159421 9.030312 20 C 5.602561 7.831848 2.463176 5.388910 6.823730 21 C 6.480111 8.736945 3.725847 4.831285 7.663566 22 C 7.191393 9.445594 4.870797 3.508350 8.264743 23 C 7.127056 9.330637 5.080993 2.595457 8.101458 24 C 6.334466 8.483906 4.247679 3.511239 7.305288 25 C 5.522079 7.695610 2.868414 4.834156 6.626395 26 C 4.020041 4.286200 4.427761 11.329683 4.613303 27 C 4.367093 4.326243 5.198934 11.513010 4.689703 28 C 5.435648 4.868523 6.550259 12.830362 5.513494 29 C 6.128828 5.347131 7.216656 13.909452 6.199066 30 C 5.887619 5.310882 6.686548 13.767459 6.141249 31 C 4.901454 4.801188 5.354345 12.542084 5.398325 32 H 2.098374 2.150395 6.350443 9.574376 1.080541 33 H 3.232485 2.146904 6.115707 12.202268 3.146013 34 H 3.212586 4.941429 1.960367 8.143936 4.318714 35 H 5.104856 6.114216 3.317380 10.935124 6.144760 36 H 6.909189 8.944452 3.347117 7.715687 8.216994 37 H 6.837716 9.056113 4.064114 5.635096 8.049774 38 H 8.006604 10.246831 5.828328 3.487854 9.050173 39 H 6.604977 8.632476 4.888528 3.493169 7.450263 40 H 5.141777 7.194375 2.523596 5.648792 6.215354 41 H 4.151442 4.379231 4.951184 10.715905 4.478980 42 H 7.066550 6.056263 8.291758 14.913531 7.010140 43 H 6.685191 5.999130 7.442722 14.673162 6.918175 44 H 3.256710 3.977593 4.043207 10.887735 4.123888 45 H 2.505039 4.191713 2.731710 9.124521 3.742352 46 H 5.631586 6.881631 3.003872 9.653116 6.619942 47 H 6.647417 7.870067 3.484758 10.568167 7.721636 48 H 6.080354 6.861284 4.186380 11.334266 6.941912 11 12 13 14 15 11 C 0.000000 12 C 2.525023 0.000000 13 C 3.336634 1.553667 0.000000 14 C 4.762010 2.550948 1.564251 0.000000 15 C 5.833556 3.921585 2.559107 1.535413 0.000000 16 C 5.437189 2.966158 2.521819 1.506227 2.487758 17 C 7.211934 4.770220 4.811747 3.916950 4.686589 18 C 6.651767 4.352368 4.260660 3.669840 4.361313 19 C 10.304963 8.898961 8.902439 8.914133 9.277637 20 C 7.349448 5.317497 5.267869 4.932931 5.495863 21 C 8.317088 6.335226 6.496812 6.138651 6.788364 22 C 9.185838 7.409285 7.560839 7.335589 7.902861 23 C 9.189265 7.607859 7.598908 7.531693 7.942838 24 C 8.320976 6.784788 6.581369 6.591833 6.877750 25 C 7.358325 5.597776 5.332374 5.231988 5.567020 26 C 3.216693 2.511588 1.526215 2.538018 3.006134 27 C 3.581018 3.564154 2.532112 3.629942 3.685526 28 C 4.220105 4.699068 3.806069 4.780700 4.691572 29 C 4.542630 5.060189 4.349724 5.134384 5.134284 30 C 4.255390 4.381180 3.848753 4.428267 4.667771 31 C 3.599665 3.107416 2.563099 3.124949 3.631361 32 H 3.129120 4.455186 5.201290 6.626668 7.605945 33 H 1.080602 2.859952 3.521881 4.816928 5.830674 34 H 4.312280 2.637337 1.925010 2.510549 3.102110 35 H 4.890776 2.755421 2.167081 1.092520 2.155592 36 H 8.137332 5.728425 5.870747 4.953822 5.686742 37 H 8.555240 6.479502 6.782000 6.302917 7.068869 38 H 10.013853 8.261014 8.516912 8.265677 8.884553 39 H 8.573862 7.250822 6.928391 7.068210 7.214782 40 H 6.824380 5.132088 4.629108 4.609124 4.786274 41 H 3.866335 3.800746 2.722493 3.871750 3.835329 42 H 5.366271 6.104438 5.432526 6.186635 6.103390 43 H 4.921791 5.064264 4.697777 5.102221 5.381346 44 H 2.748671 1.090823 2.189085 2.815697 4.233329 45 H 3.312126 1.090551 2.180813 2.756562 4.192695 46 H 5.999155 4.214094 2.776117 2.167623 1.091814 47 H 6.796012 4.718332 3.511382 2.173248 1.092585 48 H 5.799777 4.243706 2.823066 2.173457 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226420 1.365924 0.000000 19 C 7.736575 6.614958 5.704178 0.000000 20 C 3.596192 2.537574 1.474784 4.229494 0.000000 21 C 4.717049 3.035909 2.503709 3.720456 1.399702 22 C 5.972910 4.412318 3.775656 2.453957 2.420675 23 C 6.317332 5.203718 4.268153 1.436038 2.793458 24 C 5.537435 4.938059 3.764283 2.455228 2.420246 25 C 4.154587 3.755570 2.486370 3.722113 1.399242 26 C 3.866639 6.242951 5.753687 10.278287 6.758728 27 C 4.884810 7.246077 6.565772 10.526836 7.380075 28 C 6.140804 8.539185 7.919729 11.864962 8.761987 29 C 6.585668 8.989641 8.556616 12.904570 9.549859 30 C 5.872361 8.207763 7.956111 12.711647 9.085134 31 C 4.524999 6.841368 6.597618 11.465368 7.750607 32 H 6.779997 7.966945 7.062539 8.828723 7.132760 33 H 5.700978 7.616069 7.188844 11.216909 8.037690 34 H 2.481493 4.224731 3.204981 7.087567 3.796244 35 H 2.119676 4.264089 4.328123 9.794090 5.699106 36 H 3.490834 1.079673 2.207515 6.609705 2.938121 37 H 4.822427 2.754799 2.728479 4.585906 2.160045 38 H 6.860739 5.079420 4.649783 2.673062 3.404070 39 H 6.179327 5.874722 4.633342 2.675304 3.403524 40 H 3.775059 4.020381 2.684436 4.596288 2.149503 41 H 4.908016 7.152689 6.297757 9.772823 6.925382 42 H 7.651358 10.057723 9.634864 13.924509 10.622290 43 H 6.514086 8.762497 8.651957 13.599403 9.855849 44 H 3.363555 5.099451 4.955951 9.799331 6.064676 45 H 2.569976 3.919289 3.501363 8.039084 4.420304 46 H 2.772270 4.812554 4.207053 8.592435 5.106234 47 H 2.698660 4.503752 4.415996 9.461361 5.608255 48 H 3.440158 5.717983 5.414216 10.252425 6.540144 21 22 23 24 25 21 C 0.000000 22 C 1.385570 0.000000 23 C 2.407959 1.399220 0.000000 24 C 2.787033 2.424265 1.398644 0.000000 25 C 2.412892 2.787965 2.408523 1.386194 0.000000 26 C 8.012347 9.052148 9.014292 7.922892 6.718095 27 C 8.692190 9.598408 9.362289 8.158994 7.080251 28 C 10.075420 10.982299 10.724406 9.501496 8.446423 29 C 10.825180 11.831712 11.701230 10.534179 9.397798 30 C 10.295024 11.401537 11.433178 10.360085 9.134921 31 C 8.937176 10.067608 10.158315 9.135095 7.878133 32 H 7.880259 8.311883 8.044769 7.304989 6.819152 33 H 9.037131 9.991865 10.049920 9.160449 8.115436 34 H 5.110796 5.994725 5.835181 4.726543 3.549359 35 H 6.792855 8.061722 8.388420 7.536625 6.163721 36 H 2.942342 4.260821 5.270728 5.277410 4.277899 37 H 1.084640 2.134101 3.386308 3.871402 3.400317 38 H 2.147894 1.083960 2.155577 3.405544 3.871889 39 H 3.871031 3.405679 2.155058 1.084010 2.148112 40 H 3.393800 3.871536 3.392022 2.143666 1.083588 41 H 8.256380 9.047721 8.679552 7.423672 6.446629 42 H 11.903534 12.899114 12.741057 11.554601 10.439829 43 H 11.018193 12.176862 12.292325 11.265982 10.008192 44 H 7.000114 8.154130 8.478600 7.726630 6.501337 45 H 5.336846 6.428411 6.730237 6.030354 4.854599 46 H 6.465654 7.451478 7.321084 6.159193 4.928374 47 H 6.815329 7.970485 8.111111 7.135652 5.820568 48 H 7.845775 8.947530 8.940240 7.825736 6.543662 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.406046 1.385571 0.000000 29 C 2.823994 2.428313 1.385234 0.000000 30 C 2.442502 2.786112 2.381920 1.390373 0.000000 31 C 1.394711 2.379144 2.721583 2.393542 1.384113 32 H 5.588937 5.528867 6.322322 7.096158 7.144105 33 H 3.023961 3.480815 3.855890 3.864195 3.446919 34 H 3.197677 3.607127 4.991964 5.875986 5.636091 35 H 2.754806 4.036844 4.995660 5.051041 4.095068 36 H 7.296114 8.320914 9.608767 10.028340 9.201675 37 H 8.305352 9.125465 10.493611 11.128421 10.474070 38 H 10.022499 10.613302 11.997790 12.816803 12.340949 39 H 8.154177 8.206706 9.497211 10.623129 10.590136 40 H 5.914868 6.162766 7.507617 8.508302 8.336419 41 H 2.145064 1.081634 2.146786 3.402989 3.867639 42 H 3.906950 3.403546 2.146326 1.083170 2.163020 43 H 3.409395 3.869073 3.378799 2.163074 1.083477 44 H 2.742158 3.978663 4.912129 4.969508 4.043600 45 H 3.460834 4.470119 5.690267 6.118054 5.425886 46 H 3.332951 3.680922 4.777414 5.484355 5.256266 47 H 4.013277 4.746186 5.673427 5.998826 5.435626 48 H 2.670791 3.206893 3.962298 4.280475 3.887701 31 32 33 34 35 31 C 0.000000 32 H 6.439354 0.000000 33 H 2.994176 4.160175 0.000000 34 H 4.436734 4.953721 4.880564 0.000000 35 H 2.819263 7.125956 4.743077 3.509932 0.000000 36 H 7.837998 8.775844 8.548772 5.263654 5.209432 37 H 9.094879 8.332872 9.212039 5.639372 6.803587 38 H 10.992832 9.053395 10.825905 7.014407 8.929189 39 H 9.440602 7.360700 9.436395 5.011130 8.075642 40 H 7.136987 6.476130 7.538013 2.776161 5.624017 41 H 3.366594 5.174811 4.046896 3.163932 4.519918 42 H 3.386851 7.860247 4.626336 6.928838 6.059039 43 H 2.134957 7.939534 3.984879 6.557952 4.567191 44 H 2.809895 5.157851 2.720524 3.624601 2.575031 45 H 4.109243 4.588661 3.806982 2.528532 3.066277 46 H 4.263240 7.366435 6.151206 2.671085 3.060885 47 H 4.439966 8.572521 6.761952 3.918979 2.516871 48 H 3.085758 7.837855 5.633440 3.762669 2.474288 36 37 38 39 40 36 H 0.000000 37 H 2.338256 0.000000 38 H 4.727935 2.459879 0.000000 39 H 6.287924 4.955353 4.299523 0.000000 40 H 4.742995 4.295666 4.955468 2.474568 0.000000 41 H 8.228400 8.801410 10.084891 7.368835 5.484635 42 H 11.092442 12.211560 13.888548 11.603221 9.530786 43 H 9.706847 11.113069 13.084229 11.548810 9.251610 44 H 5.989984 6.998966 8.949996 8.253227 6.082830 45 H 4.825394 5.436194 7.239929 6.608169 4.563763 46 H 5.823917 6.904178 8.479728 6.379594 4.038298 47 H 5.396193 7.008647 8.906462 7.545421 5.146827 48 H 6.715993 8.127190 9.938998 8.087374 5.699888 41 42 43 44 45 41 H 0.000000 42 H 4.287194 0.000000 43 H 4.950670 2.521037 0.000000 44 H 4.460371 5.965957 4.524034 0.000000 45 H 4.538959 7.172920 6.080313 1.773383 0.000000 46 H 3.519556 6.445679 6.091332 4.761694 4.401786 47 H 4.914092 6.919966 6.017178 4.919056 4.847711 48 H 3.562897 5.183068 4.587463 4.429248 4.751743 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773579 1.771996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729507 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5826788765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5402282190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000012 -0.000025 0.000050 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 8.33D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1286 223. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1286 223. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 5 cycles NFock= 5 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 -0.000002750 -0.000000111 -0.000002462 2 9 0.000001749 -0.000000466 -0.000000152 3 9 -0.000000955 0.000002358 0.000000596 4 8 -0.000005333 -0.000002559 0.000004935 5 7 -0.000003935 -0.000006644 -0.000010345 6 7 -0.000004341 0.000003876 0.000000009 7 7 -0.000001618 -0.000009825 0.000004263 8 7 -0.000003439 -0.000001782 0.000002003 9 7 -0.000001833 -0.000001607 -0.000003080 10 6 0.000011430 0.000004820 -0.000002318 11 6 0.000006110 0.000011706 0.000004580 12 6 -0.000000391 -0.000004599 0.000008842 13 6 0.000002352 -0.000004003 -0.000005515 14 6 -0.000003097 0.000000713 0.000001427 15 6 0.000000878 0.000002883 -0.000000686 16 6 0.000005529 -0.000000645 0.000001884 17 6 -0.000001690 0.000001823 0.000002253 18 6 0.000003353 -0.000000093 -0.000009730 19 6 0.000005850 -0.000005772 0.000003475 20 6 0.000002289 0.000000018 -0.000000058 21 6 -0.000000734 -0.000000437 -0.000000957 22 6 -0.000003095 0.000000994 0.000001823 23 6 -0.000002587 0.000001471 -0.000001958 24 6 -0.000000076 -0.000001865 -0.000006711 25 6 0.000000775 -0.000001695 0.000000296 26 6 -0.000000778 0.000005984 -0.000000300 27 6 -0.000001409 0.000001396 0.000000227 28 6 0.000002868 -0.000001914 0.000000149 29 6 -0.000003007 0.000000243 0.000000477 30 6 0.000000818 0.000001088 0.000002700 31 6 0.000002014 0.000001948 0.000000231 32 1 -0.000000540 -0.000000280 0.000000768 33 1 -0.000001431 -0.000002386 0.000000542 34 1 0.000002066 0.000000930 -0.000001429 35 1 -0.000000350 0.000000943 0.000000256 36 1 -0.000000225 -0.000000709 0.000000950 37 1 -0.000000519 -0.000000962 0.000000441 38 1 0.000000536 -0.000002324 0.000000638 39 1 -0.000000131 -0.000001165 -0.000000863 40 1 0.000000080 -0.000000649 0.000001042 41 1 -0.000002285 0.000001033 0.000000210 42 1 -0.000000217 0.000001446 -0.000000477 43 1 0.000000041 0.000002177 0.000000162 44 1 0.000001171 0.000000429 0.000000212 45 1 -0.000002241 0.000002327 0.000001691 46 1 -0.000000585 0.000000576 -0.000000234 47 1 -0.000000650 0.000000418 -0.000000454 48 1 0.000000330 0.000000893 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011706 RMS 0.000003140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006051 RMS 0.000001670 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 DE= 2.17D-09 DEPred=-6.04D-10 R=-3.59D+00 Trust test=-3.59D+00 RLast= 4.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00154 0.00223 0.00310 0.00353 Eigenvalues --- 0.00466 0.00668 0.00791 0.00920 0.01127 Eigenvalues --- 0.01513 0.01596 0.01731 0.01786 0.01850 Eigenvalues --- 0.01940 0.01959 0.02057 0.02090 0.02140 Eigenvalues --- 0.02150 0.02172 0.02198 0.02242 0.02305 Eigenvalues --- 0.02383 0.02409 0.02492 0.02576 0.02665 Eigenvalues --- 0.02731 0.03017 0.03502 0.03850 0.03995 Eigenvalues --- 0.04305 0.04701 0.04913 0.05297 0.05359 Eigenvalues --- 0.05474 0.05823 0.05965 0.06233 0.06574 Eigenvalues --- 0.07679 0.07929 0.08141 0.08632 0.10864 Eigenvalues --- 0.11713 0.12310 0.12676 0.13053 0.13926 Eigenvalues --- 0.14277 0.14719 0.14961 0.15214 0.15307 Eigenvalues --- 0.15389 0.15742 0.15776 0.16016 0.16077 Eigenvalues --- 0.16524 0.17199 0.17910 0.19162 0.19319 Eigenvalues --- 0.19841 0.20787 0.21132 0.21406 0.21604 Eigenvalues --- 0.21949 0.22099 0.22660 0.23124 0.23376 Eigenvalues --- 0.23711 0.24021 0.24772 0.25100 0.26113 Eigenvalues --- 0.26751 0.27212 0.27975 0.29245 0.30948 Eigenvalues --- 0.31648 0.31944 0.32367 0.33172 0.33842 Eigenvalues --- 0.34165 0.34431 0.34510 0.34733 0.35058 Eigenvalues --- 0.35277 0.35389 0.35483 0.35548 0.35654 Eigenvalues --- 0.35795 0.35933 0.36059 0.36575 0.36838 Eigenvalues --- 0.37051 0.37307 0.37935 0.38817 0.40131 Eigenvalues --- 0.40721 0.41601 0.43565 0.43688 0.44529 Eigenvalues --- 0.45043 0.45848 0.46580 0.46901 0.47840 Eigenvalues --- 0.48145 0.48941 0.49127 0.50026 0.50619 Eigenvalues --- 0.51431 0.52717 0.52905 0.54347 0.57372 Eigenvalues --- 0.60525 0.64727 1.28251 Eigenvalue 1 is 7.88D-10 Eigenvector: D50 D52 D107 D48 D121 1 0.24615 0.23249 -0.22018 0.19459 0.18051 D46 D45 D123 D43 D70 1 -0.17702 -0.15572 0.15186 -0.15054 -0.14895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 177 176 175 174 173 RFO step: Lambda=-1.51764701D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02384 0.04865 0.02462 0.74360 0.15929 Iteration 1 RMS(Cart)= 0.00007312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24820 0.00000 0.00001 0.00000 0.00001 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 -0.00001 0.00000 -0.00001 2.64962 R6 1.83773 0.00000 0.00000 0.00000 -0.00001 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54330 0.00000 0.00001 0.00000 0.00001 2.54331 R9 2.73140 0.00000 0.00001 0.00000 0.00001 2.73142 R10 2.49396 0.00000 0.00001 0.00000 0.00001 2.49397 R11 2.56902 -0.00001 -0.00001 0.00000 -0.00001 2.56900 R12 2.49327 0.00000 -0.00001 0.00000 -0.00001 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60682 -0.00001 -0.00002 0.00000 -0.00002 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00001 0.00000 0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00001 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58122 0.00000 0.00001 0.00000 0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00001 0.00000 0.00001 2.78695 R32 2.71372 0.00001 0.00002 0.00000 0.00002 2.71373 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 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0.00000 0.00001 1.86623 A3 1.91283 -0.00001 -0.00001 0.00000 -0.00001 1.91282 A4 2.10774 0.00000 -0.00001 0.00000 -0.00001 2.10773 A5 2.26038 0.00000 0.00003 0.00000 0.00003 2.26041 A6 1.78666 0.00000 0.00001 0.00000 0.00001 1.78667 A7 1.78513 0.00000 0.00002 0.00000 0.00001 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01092 -0.00001 -0.00002 0.00000 -0.00001 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15016 0.00000 0.00001 0.00000 0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14412 0.00000 -0.00002 0.00000 -0.00003 2.14409 A14 2.20986 0.00000 0.00003 0.00000 0.00003 2.20988 A15 1.95484 -0.00001 -0.00002 0.00000 -0.00003 1.95482 A16 1.90522 0.00000 -0.00001 0.00000 -0.00002 1.90520 A17 1.85634 0.00000 0.00002 0.00000 0.00002 1.85636 A18 1.92899 0.00000 -0.00002 0.00000 -0.00001 1.92897 A19 1.91790 0.00000 0.00005 0.00000 0.00005 1.91795 A20 1.89846 0.00000 -0.00001 0.00000 -0.00001 1.89845 A21 1.91615 0.00000 0.00000 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D49 -3.14058 0.00000 -0.00001 0.00000 -0.00001 -3.14059 D50 2.03893 0.00000 0.00003 0.00002 0.00005 2.03898 D51 -1.06714 0.00000 -0.00001 0.00001 0.00000 -1.06714 D52 -2.13481 0.00000 0.00003 0.00002 0.00006 -2.13475 D53 1.04231 0.00000 -0.00001 0.00001 0.00000 1.04231 D54 1.00274 0.00000 0.00005 -0.00001 0.00005 1.00279 D55 3.10057 0.00000 0.00005 -0.00001 0.00005 3.10062 D56 -1.08985 0.00000 0.00006 -0.00001 0.00005 -1.08980 D57 -1.13585 0.00000 0.00008 -0.00001 0.00007 -1.13578 D58 0.96198 0.00000 0.00008 -0.00001 0.00007 0.96205 D59 3.05474 0.00000 0.00009 -0.00001 0.00008 3.05482 D60 3.08038 0.00000 0.00006 -0.00001 0.00005 3.08044 D61 -1.10497 0.00000 0.00006 -0.00001 0.00005 -1.10492 D62 0.98779 0.00000 0.00007 -0.00001 0.00006 0.98785 D63 2.36428 0.00000 0.00001 0.00001 0.00001 2.36430 D64 -0.79067 0.00000 0.00001 0.00002 0.00003 -0.79064 D65 -1.77124 0.00000 -0.00003 0.00001 -0.00002 -1.77126 D66 1.35699 0.00000 -0.00002 0.00001 -0.00001 1.35698 D67 0.30441 0.00000 -0.00001 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D86 3.13875 0.00000 0.00002 0.00000 0.00002 3.13877 D87 -3.11426 0.00000 -0.00002 -0.00001 -0.00002 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13979 0.00000 0.00005 0.00000 0.00005 3.13984 D90 0.00179 0.00000 0.00001 0.00000 0.00002 0.00181 D91 0.00828 0.00000 0.00003 -0.00001 0.00002 0.00829 D92 -3.12972 0.00000 -0.00001 0.00000 -0.00001 -3.12974 D93 3.13983 0.00000 -0.00004 0.00001 -0.00003 3.13980 D94 0.00059 0.00000 -0.00004 0.00001 -0.00004 0.00056 D95 -0.00536 0.00000 -0.00001 0.00000 -0.00001 -0.00536 D96 3.13859 0.00000 0.00000 0.00000 -0.00001 3.13858 D97 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13912 0.00000 -0.00001 0.00000 -0.00001 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00287 D101 -3.10711 0.00000 -0.00005 -0.00001 -0.00006 -3.10717 D102 0.02519 0.00000 -0.00004 0.00000 -0.00004 0.02515 D103 0.00086 0.00000 -0.00001 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00001 0.00002 3.13318 D105 -0.02556 0.00000 0.00002 -0.00001 0.00002 -0.02554 D106 3.10524 0.00000 0.00005 0.00001 0.00006 3.10530 D107 -3.13266 0.00000 -0.00002 -0.00002 -0.00004 -3.13269 D108 -0.00186 0.00000 0.00001 -0.00001 0.00000 -0.00185 D109 3.14050 0.00000 -0.00002 0.00000 -0.00001 3.14048 D110 0.00074 0.00000 -0.00001 0.00000 -0.00001 0.00073 D111 0.00827 0.00000 -0.00003 -0.00001 -0.00003 0.00824 D112 -3.13149 0.00000 -0.00002 -0.00001 -0.00003 -3.13152 D113 -3.14114 0.00000 0.00003 0.00000 0.00003 -3.14111 D114 -0.00089 0.00000 0.00002 0.00000 0.00002 -0.00087 D115 -0.00139 0.00000 0.00003 0.00000 0.00003 -0.00136 D116 3.13886 0.00000 0.00001 0.00000 0.00002 3.13888 D117 0.00041 0.00000 -0.00003 0.00000 -0.00003 0.00039 D118 3.14132 0.00000 -0.00001 0.00000 -0.00001 3.14131 D119 -3.13982 0.00000 -0.00001 -0.00001 -0.00002 -3.13984 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13223 0.00000 0.00003 0.00002 0.00005 3.13228 D122 0.00123 0.00000 0.00001 0.00000 0.00001 0.00124 D123 -0.00869 0.00000 0.00002 0.00001 0.00004 -0.00866 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000434 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-2.619511D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989295 7.925886 6.668442 2 9 0 -2.028032 10.802654 2.837287 3 9 0 2.391009 9.503301 -0.018454 4 8 0 1.075305 8.397789 4.446919 5 7 0 1.120167 11.156045 5.091851 6 7 0 2.129821 10.893204 5.951626 7 7 0 2.734167 12.507233 4.485912 8 7 0 -0.506309 7.357946 6.483817 9 7 0 3.780776 4.283954 11.991886 10 6 0 3.069098 11.727983 5.548324 11 6 0 1.502063 12.113221 4.226225 12 6 0 -0.106707 10.393193 5.136853 13 6 0 -0.065831 9.168233 4.182027 14 6 0 -1.361374 8.310784 4.364331 15 6 0 -1.360483 7.093252 3.428860 16 6 0 -1.492529 7.854227 5.793692 17 6 0 -2.206033 7.240146 8.036216 18 6 0 -0.887201 7.011778 7.763659 19 6 0 2.993722 4.748867 11.278686 20 6 0 0.112504 6.436666 8.682809 21 6 0 -0.104939 6.412568 10.065310 22 6 0 0.834142 5.857610 10.919686 23 6 0 2.016734 5.323077 10.396640 24 6 0 2.249670 5.351364 9.017815 25 6 0 1.301629 5.905135 8.171601 26 6 0 0.050729 9.656791 2.740824 27 6 0 1.176454 9.341404 1.982411 28 6 0 1.295287 9.821988 0.688300 29 6 0 0.327040 10.619280 0.100332 30 6 0 -0.801615 10.940789 0.845921 31 6 0 -0.918352 10.458492 2.138023 32 1 0 4.028827 11.781360 6.041919 33 1 0 0.858169 12.485193 3.442171 34 1 0 0.938886 7.978447 5.313670 35 1 0 -2.220433 8.942589 4.126751 36 1 0 -2.753943 7.027312 8.941861 37 1 0 -1.006104 6.846823 10.484557 38 1 0 0.661330 5.844193 11.989700 39 1 0 3.168064 4.938983 8.615854 40 1 0 1.476409 5.924457 7.102379 41 1 0 1.956638 8.728606 2.413361 42 1 0 0.456202 10.978408 -0.913376 43 1 0 -1.590904 11.560797 0.437831 44 1 0 -0.943671 11.046096 4.885649 45 1 0 -0.221417 10.056416 6.167737 46 1 0 -0.473974 6.482406 3.610590 47 1 0 -2.250594 6.482326 3.596829 48 1 0 -1.354461 7.413733 2.384643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886468 0.000000 3 F 8.726424 5.419548 0.000000 4 O 4.656052 4.243229 4.784641 0.000000 5 N 5.459601 3.888329 5.519222 2.833006 0.000000 6 N 5.960214 5.195676 6.135300 3.098910 1.351925 7 N 7.649195 5.319971 5.425005 4.431802 2.190403 8 N 2.553793 5.242026 7.434819 2.780599 4.359879 9 N 9.350754 12.650787 13.168953 9.009425 10.095294 10 C 7.239802 5.846938 6.033078 4.034661 2.081781 11 C 6.608365 4.013515 5.061542 3.746367 1.345860 12 C 4.091782 3.024425 5.797214 2.419670 1.445403 13 C 4.033897 2.886155 4.877743 1.402121 2.487120 14 C 2.847314 2.997618 5.891628 2.439630 3.844846 15 C 3.720375 3.815133 5.636134 2.944711 5.042365 16 C 1.735116 4.209550 7.182086 2.950090 4.268579 17 C 1.718879 6.304920 9.546328 4.999037 5.921753 18 C 2.540451 6.319919 8.804296 4.095512 5.323817 19 C 8.194162 11.537919 12.271645 7.979222 9.101597 20 C 3.987054 7.603543 9.503042 4.766104 6.015222 21 C 4.706203 8.672684 10.838112 6.074569 6.981171 22 C 6.080255 9.898013 11.634338 6.957541 7.881553 23 C 6.762721 10.174955 11.228915 6.763085 7.935246 24 C 6.292413 9.285161 9.945487 5.617199 7.098118 25 C 4.975434 7.970397 9.011690 4.487516 6.090143 26 C 5.259653 2.375616 3.621338 2.354910 2.986434 27 C 6.427755 3.624195 2.346235 2.640917 3.600653 28 C 7.597035 4.077291 1.342263 4.025414 4.604523 29 C 7.835337 3.615371 2.349359 4.938394 5.082561 30 C 6.912114 2.342801 3.606434 4.791332 4.665565 31 C 5.588165 1.356026 4.063823 3.681327 3.656124 32 H 8.031889 6.921927 6.678333 4.766117 3.123132 33 H 6.782262 3.395140 4.818423 4.214681 2.134647 34 H 4.155571 4.786567 5.732835 0.972479 3.190485 35 H 2.843418 2.271470 6.225955 3.355772 4.121943 36 H 2.455862 7.214290 10.624891 6.061836 6.846732 37 H 4.433977 8.670275 11.353876 6.571973 7.222998 38 H 6.780582 10.751077 12.671883 7.974068 8.718177 39 H 7.115270 9.735188 9.797351 5.807151 7.433999 40 H 4.912894 7.366744 8.021900 3.650989 5.615927 41 H 6.573608 4.512093 2.588930 2.240881 3.710316 42 H 8.869797 4.502197 2.592354 5.981274 6.044431 43 H 7.347693 2.554066 4.505232 5.760736 5.401262 44 H 4.135050 2.330427 6.127849 3.358910 2.077025 45 H 3.528598 3.861687 6.737927 2.719144 2.041216 46 H 4.214372 4.655925 5.523033 2.601616 5.155417 47 H 3.473377 4.392229 6.613701 3.931063 5.953215 48 H 4.613666 3.484734 4.916271 3.335433 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262441 0.000000 8 N 4.441898 6.403706 0.000000 9 N 9.104537 11.182905 7.626753 0.000000 10 C 1.319754 1.359458 5.723277 9.871148 0.000000 11 C 2.204435 1.319380 5.634086 11.260349 2.086134 12 C 2.432268 3.600479 3.344655 9.971300 3.469397 13 C 3.305737 4.368209 2.961317 9.982308 4.271635 14 C 4.623510 5.865016 2.476138 10.041747 5.719106 15 C 5.743362 6.869840 3.183149 10.375458 6.752336 16 C 4.730935 6.420725 1.301998 8.886632 5.989544 17 C 6.040694 8.046890 2.304969 7.760689 7.359165 18 C 5.239404 7.352411 1.379459 6.863596 6.542370 19 C 8.177822 10.315105 6.484464 1.159420 9.030548 20 C 5.602648 7.831911 2.463179 5.388914 6.823817 21 C 6.480173 8.736998 3.725846 4.831303 7.663635 22 C 7.191496 9.445688 4.870806 3.508371 8.264856 23 C 7.127219 9.330782 5.081006 2.595465 8.101633 24 C 6.334656 8.484063 4.247698 3.511232 7.305484 25 C 5.522230 7.695724 2.868434 4.834148 6.626544 26 C 4.020024 4.286163 4.427750 11.329730 4.613290 27 C 4.367111 4.326252 5.198889 11.513032 4.689733 28 C 5.435674 4.868549 6.550211 12.830376 5.513533 29 C 6.128841 5.347143 7.216623 13.909483 6.199090 30 C 5.887598 5.310841 6.686541 13.767509 6.141228 31 C 4.901419 4.801127 5.354353 12.542144 5.398289 32 H 2.098380 2.150394 6.350538 9.574693 1.080539 33 H 3.232474 2.146916 6.115723 12.202442 3.146022 34 H 3.212651 4.941469 1.960320 8.143966 4.318783 35 H 5.104878 6.114224 3.317390 10.935162 6.144789 36 H 6.909253 8.944516 3.347112 7.715649 8.217068 37 H 6.837740 9.056136 4.064107 5.635120 8.049807 38 H 8.006704 10.246930 5.828342 3.487879 9.050285 39 H 6.605211 8.632676 4.888556 3.493147 7.450507 40 H 5.141947 7.194497 2.523625 5.648774 6.215517 41 H 4.151481 4.379274 4.951104 10.715902 4.479042 42 H 7.066577 6.056297 8.291721 14.913561 7.010182 43 H 6.685164 5.999079 7.442732 14.673228 6.918144 44 H 3.256691 3.977587 4.043251 10.887864 4.123884 45 H 2.505043 4.191720 2.731814 9.124669 3.742366 46 H 5.631638 6.881635 3.003839 9.653094 6.619989 47 H 6.647477 7.870058 3.484816 10.568219 7.721682 48 H 6.080321 6.861191 4.186371 11.334254 6.941866 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336645 1.553671 0.000000 14 C 4.762024 2.550962 1.564252 0.000000 15 C 5.833528 3.921582 2.559087 1.535412 0.000000 16 C 5.437239 2.966191 2.521813 1.506227 2.487760 17 C 7.211995 4.770239 4.811731 3.916945 4.686604 18 C 6.651823 4.352384 4.260638 3.669835 4.361320 19 C 10.305143 8.899056 8.902484 8.914170 9.277662 20 C 7.349510 5.317515 5.267855 4.932939 5.495887 21 C 8.317139 6.335224 6.496786 6.138649 6.788386 22 C 9.185924 7.409310 7.560835 7.335601 7.902889 23 C 9.189394 7.607919 7.598928 7.531717 7.942863 24 C 8.321115 6.784867 6.581404 6.591868 6.877776 25 C 7.358431 5.597837 5.332397 5.232020 5.567050 26 C 3.216650 2.511579 1.526218 2.538019 3.006101 27 C 3.581018 3.564164 2.532108 3.629916 3.685438 28 C 4.220121 4.699094 3.806070 4.780668 4.691459 29 C 4.542635 5.060217 4.349726 5.134352 5.134170 30 C 4.255348 4.381193 3.848757 4.428257 4.667702 31 C 3.599601 3.107413 2.563106 3.124958 3.631333 32 H 3.129124 4.455199 5.201333 6.626724 7.605991 33 H 1.080603 2.859964 3.521844 4.816891 5.830576 34 H 4.312316 2.637334 1.925010 2.510556 3.102125 35 H 4.890785 2.755430 2.167090 1.092522 2.155600 36 H 8.137400 5.728446 5.870733 4.953820 5.686762 37 H 8.555266 6.479475 6.781957 6.302902 7.068887 38 H 10.013944 8.261040 8.516910 8.265691 8.884585 39 H 8.574037 7.250930 6.928453 7.068260 7.214813 40 H 6.824494 5.132168 4.629151 4.609173 4.786312 41 H 3.866360 3.800744 2.722468 3.871700 3.835220 42 H 5.366295 6.104475 5.432530 6.186597 6.103261 43 H 4.921743 5.064282 4.697789 5.102222 5.381292 44 H 2.748674 1.090822 2.189077 2.815703 4.233313 45 H 3.312145 1.090550 2.180853 2.756629 4.192762 46 H 5.999151 4.214098 2.776110 2.167619 1.091814 47 H 6.795996 4.718348 3.511373 2.173253 1.092585 48 H 5.799685 4.243670 2.823017 2.173456 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432097 0.000000 18 C 2.226412 1.365927 0.000000 19 C 7.736593 6.614948 5.704187 0.000000 20 C 3.596193 2.537573 1.474788 4.229499 0.000000 21 C 4.717044 3.035902 2.503713 3.720468 1.399704 22 C 5.972913 4.412309 3.775663 2.453972 2.420679 23 C 6.317339 5.203702 4.268154 1.436046 2.793455 24 C 5.537450 4.938049 3.764285 2.455230 2.420246 25 C 4.154603 3.755566 2.486373 3.722111 1.399242 26 C 3.866637 6.242942 5.753666 10.278327 6.758713 27 C 4.884775 7.246037 6.565718 10.526851 7.380029 28 C 6.140768 8.539146 7.919674 11.864970 8.761938 29 C 6.585643 8.989619 8.556578 12.904593 9.549826 30 C 5.872364 8.207770 7.956101 12.711690 9.085127 31 C 4.525019 6.841386 6.597620 11.465421 7.750611 32 H 6.780072 7.967016 7.062623 8.828994 7.132857 33 H 5.700989 7.616108 7.188869 11.217053 8.037722 34 H 2.481458 4.224673 3.204916 7.087591 3.796194 35 H 2.119686 4.264087 4.328122 9.794126 5.699115 36 H 3.490834 1.079674 2.207516 6.609669 2.938110 37 H 4.822415 2.754797 2.728486 4.585921 2.160049 38 H 6.860747 5.079418 4.649798 2.673075 3.404080 39 H 6.179351 5.874713 4.633346 2.675297 3.403526 40 H 3.775085 4.020382 2.684439 4.596280 2.149501 41 H 4.907946 7.152611 6.297667 9.772812 6.925301 42 H 7.651328 10.057698 9.634823 13.924531 10.622255 43 H 6.514107 8.762526 8.651967 13.599461 9.855860 44 H 3.363602 5.099499 4.955992 9.799443 6.064716 45 H 2.570072 3.919348 3.501436 8.039216 4.420371 46 H 2.772234 4.812522 4.207015 8.592425 5.106217 47 H 2.698700 4.503824 4.416065 9.461430 5.608342 48 H 3.440162 5.718005 5.414214 10.252424 6.540148 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407959 1.399224 0.000000 24 C 2.787039 2.424277 1.398648 0.000000 25 C 2.412894 2.787970 2.408519 1.386190 0.000000 26 C 8.012322 9.052143 9.014309 7.922920 6.718110 27 C 8.692140 9.598379 9.362279 8.158990 7.080232 28 C 10.075370 10.982268 10.724390 9.501481 8.446394 29 C 10.825146 11.831697 11.701230 10.534180 9.397785 30 C 10.295011 11.401541 11.433197 10.360109 9.134934 31 C 8.937171 10.067619 10.158345 9.135133 7.878162 32 H 7.880331 8.312006 8.044970 7.305218 6.819324 33 H 9.037162 9.991929 10.050015 9.160545 8.115499 34 H 5.110736 5.994692 5.835180 4.726564 3.549362 35 H 6.792849 8.061730 8.388442 7.536659 6.163754 36 H 2.942324 4.260792 5.270689 5.277378 4.277879 37 H 1.084640 2.134101 3.386308 3.871408 3.400320 38 H 2.147905 1.083962 2.155579 3.405555 3.871896 39 H 3.871037 3.405688 2.155061 1.084011 2.148114 40 H 3.393799 3.871538 3.392014 2.143656 1.083585 41 H 8.256297 9.047661 8.679515 7.423640 6.446576 42 H 11.903499 12.899099 12.741055 11.554596 10.439810 43 H 11.018199 12.176883 12.292359 11.266020 10.008220 44 H 7.000138 8.154177 8.478677 7.726720 6.501410 45 H 5.336878 6.428467 6.730337 6.030483 4.854716 46 H 6.465638 7.451471 7.321075 6.159186 4.928369 47 H 6.815419 7.970577 8.111188 7.135723 5.820650 48 H 7.845781 8.947539 8.940240 7.825733 6.543665 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406049 1.385571 0.000000 29 C 2.823992 2.428310 1.385237 0.000000 30 C 2.442498 2.786108 2.381923 1.390371 0.000000 31 C 1.394709 2.379141 2.721586 2.393540 1.384111 32 H 5.588944 5.528926 6.322390 7.096204 7.144098 33 H 3.023856 3.480749 3.855845 3.864145 3.446822 34 H 3.197687 3.607129 4.991965 5.875989 5.636098 35 H 2.754823 4.036841 4.995655 5.051035 4.095081 36 H 7.296109 8.320876 9.608733 10.028325 9.201691 37 H 8.305312 9.125403 10.493553 11.128379 10.474047 38 H 10.022496 10.613278 11.997766 12.816796 12.340960 39 H 8.154230 8.206729 9.497218 10.623149 10.590179 40 H 5.914900 6.162757 7.507594 8.508294 8.336441 41 H 2.145053 1.081632 2.146790 3.402990 3.867633 42 H 3.906950 3.403546 2.146330 1.083171 2.163018 43 H 3.409395 3.869070 3.378800 2.163069 1.083478 44 H 2.742129 3.978654 4.912139 4.969520 4.043596 45 H 3.460852 4.470150 5.690305 6.118089 5.425907 46 H 3.332945 3.680863 4.777329 5.484274 5.256227 47 H 4.013235 4.746086 5.673285 5.998673 5.435524 48 H 2.670717 3.206748 3.962125 4.280309 3.887599 31 32 33 34 35 31 C 0.000000 32 H 6.439330 0.000000 33 H 2.994052 4.160185 0.000000 34 H 4.436744 4.953810 4.880552 0.000000 35 H 2.819293 7.125991 4.743045 3.509935 0.000000 36 H 7.838023 8.775911 8.548824 5.263593 5.209434 37 H 9.094860 8.332900 9.212053 5.639293 6.803567 38 H 10.992847 9.053512 10.825981 7.014374 8.929198 39 H 9.440661 7.360991 9.436519 5.011187 8.075693 40 H 7.137029 6.476320 7.538076 2.776199 5.624067 41 H 3.366584 5.174912 4.046854 3.163914 4.519891 42 H 3.386849 7.860312 4.626313 6.928842 6.059027 43 H 2.134960 7.939511 3.984787 6.557964 4.567215 44 H 2.809870 5.157840 2.720524 3.624596 2.575032 45 H 4.109255 4.588665 3.806990 2.528575 3.066316 46 H 4.263237 7.366512 6.151132 2.671104 3.060889 47 H 4.439919 8.572594 6.761859 3.919018 2.516868 48 H 3.085704 7.837833 5.633276 3.762651 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338253 0.000000 38 H 4.727915 2.459890 0.000000 39 H 6.287891 4.955360 4.299530 0.000000 40 H 4.742981 4.295668 4.955471 2.474563 0.000000 41 H 8.228322 8.801315 10.084836 7.368834 5.484593 42 H 11.092424 12.211519 13.888542 11.603235 9.530769 43 H 9.706888 11.113067 13.084257 11.548864 9.251646 44 H 5.990039 6.998969 8.950048 8.253341 6.082916 45 H 4.825445 5.436189 7.239980 6.608327 4.563907 46 H 5.823885 6.904157 8.479723 6.379597 4.038303 47 H 5.396270 7.008738 8.906559 7.545487 5.146907 48 H 6.716024 8.127198 9.939013 8.087373 5.699895 41 42 43 44 45 41 H 0.000000 42 H 4.287201 0.000000 43 H 4.950665 2.521028 0.000000 44 H 4.460354 5.965979 4.524037 0.000000 45 H 4.538980 7.172963 6.080336 1.773377 0.000000 46 H 3.519467 6.445582 6.091305 4.761687 4.401856 47 H 4.913977 6.919787 6.017087 4.919055 4.847808 48 H 3.562736 5.182889 4.587388 4.429203 4.751774 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773576 1.771996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327621 0.0729499 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5797572171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5373064819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000048 0.000006 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3636 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000462 -0.000000809 0.000000286 2 9 0.000000704 0.000001445 0.000001024 3 9 -0.000000500 0.000000848 0.000000179 4 8 0.000000102 0.000001237 -0.000001306 5 7 0.000000157 -0.000000383 0.000000557 6 7 0.000000481 -0.000000245 0.000000020 7 7 -0.000000288 -0.000001620 0.000000043 8 7 -0.000000675 0.000000099 -0.000002017 9 7 -0.000000313 -0.000002049 -0.000001329 10 6 0.000000240 0.000000834 0.000001304 11 6 0.000001566 0.000000615 0.000000661 12 6 0.000002308 0.000000806 -0.000000290 13 6 -0.000001605 -0.000000896 -0.000000456 14 6 -0.000000037 0.000000344 -0.000000127 15 6 -0.000000624 0.000000815 0.000000118 16 6 0.000000871 0.000001568 -0.000000494 17 6 -0.000000919 0.000000407 0.000001243 18 6 -0.000000095 0.000000033 -0.000000169 19 6 0.000000150 -0.000002089 -0.000001211 20 6 -0.000000444 -0.000000895 -0.000000143 21 6 -0.000000056 -0.000000742 -0.000000282 22 6 0.000000189 -0.000002024 -0.000001006 23 6 0.000000230 -0.000000895 -0.000000454 24 6 0.000000250 -0.000001180 0.000000217 25 6 -0.000000471 -0.000001067 -0.000000928 26 6 0.000000153 0.000001037 -0.000001114 27 6 -0.000000934 0.000001267 0.000000209 28 6 -0.000000470 0.000001104 0.000000237 29 6 0.000000705 0.000000602 0.000000511 30 6 -0.000000272 0.000001488 0.000000500 31 6 0.000000255 -0.000000206 0.000001171 32 1 0.000000612 -0.000001138 0.000000232 33 1 0.000000648 0.000000616 0.000001274 34 1 0.000000304 -0.000001327 0.000001711 35 1 0.000000392 0.000000130 0.000000763 36 1 -0.000000160 -0.000000251 -0.000000043 37 1 -0.000000363 -0.000000608 -0.000000121 38 1 0.000000136 -0.000001368 -0.000000857 39 1 -0.000000541 -0.000001137 -0.000000998 40 1 -0.000000303 -0.000000486 -0.000001569 41 1 -0.000000147 0.000000748 -0.000000039 42 1 0.000000137 0.000001546 0.000000574 43 1 -0.000000101 0.000001376 0.000000897 44 1 -0.000000052 0.000000267 0.000000793 45 1 -0.000000173 -0.000000390 0.000000972 46 1 -0.000000476 0.000000707 -0.000000444 47 1 -0.000000754 0.000000762 -0.000000105 48 1 -0.000000281 0.000001106 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002308 RMS 0.000000850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002162 RMS 0.000000368 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 DE= -2.66D-09 DEPred=-2.62D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00195 0.00279 0.00475 0.00523 Eigenvalues --- 0.00600 0.00724 0.00797 0.00971 0.01173 Eigenvalues --- 0.01540 0.01725 0.01784 0.01793 0.01867 Eigenvalues --- 0.01927 0.01989 0.02055 0.02122 0.02145 Eigenvalues --- 0.02160 0.02201 0.02224 0.02284 0.02333 Eigenvalues --- 0.02395 0.02475 0.02533 0.02614 0.02691 Eigenvalues --- 0.02915 0.03134 0.03465 0.03841 0.04121 Eigenvalues --- 0.04468 0.04804 0.04937 0.05265 0.05363 Eigenvalues --- 0.05449 0.05688 0.06434 0.06577 0.07084 Eigenvalues --- 0.07593 0.07944 0.08582 0.08860 0.10629 Eigenvalues --- 0.11656 0.12284 0.13014 0.13328 0.13995 Eigenvalues --- 0.14472 0.14778 0.15011 0.15123 0.15378 Eigenvalues --- 0.15584 0.15707 0.15821 0.16030 0.16160 Eigenvalues --- 0.16550 0.17573 0.17894 0.19118 0.19464 Eigenvalues --- 0.19993 0.20608 0.21145 0.21610 0.21976 Eigenvalues --- 0.22335 0.22407 0.22900 0.23505 0.23513 Eigenvalues --- 0.24104 0.24650 0.25268 0.25678 0.26693 Eigenvalues --- 0.27664 0.28030 0.28387 0.29533 0.30193 Eigenvalues --- 0.31853 0.31919 0.32290 0.33602 0.33941 Eigenvalues --- 0.34155 0.34424 0.34844 0.35022 0.35287 Eigenvalues --- 0.35366 0.35455 0.35510 0.35595 0.35658 Eigenvalues --- 0.35910 0.36137 0.36425 0.36469 0.36859 Eigenvalues --- 0.37515 0.37823 0.38101 0.39092 0.40798 Eigenvalues --- 0.41406 0.42438 0.43779 0.44099 0.44901 Eigenvalues --- 0.45165 0.46087 0.46856 0.47632 0.47958 Eigenvalues --- 0.48444 0.49200 0.49804 0.50824 0.51620 Eigenvalues --- 0.52143 0.52380 0.52898 0.54360 0.57233 Eigenvalues --- 0.61288 0.64353 1.27649 Eigenvalue 1 is 3.13D-08 Eigenvector: D36 D37 D73 D30 D13 1 -0.22677 -0.20797 0.20003 -0.18941 0.18492 D33 D38 D31 D27 D82 1 -0.17521 -0.17323 -0.17061 -0.16820 0.16012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 178 177 176 175 174 RFO step: Lambda=-7.44115383D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.15526 0.00970 0.01600 0.01039 1.11917 Iteration 1 RMS(Cart)= 0.00005895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 -0.00001 -0.00001 3.24820 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00001 0.00001 2.64964 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 0.00000 -0.00001 2.73141 R10 2.49397 0.00000 0.00000 -0.00001 -0.00001 2.49396 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00001 0.00001 2.60681 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 -0.00001 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00001 0.00001 2.06085 R21 2.95601 0.00000 0.00000 0.00001 0.00001 2.95602 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 -0.00001 -0.00001 2.90150 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06457 0.00000 0.00000 0.00000 -0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 -0.00001 -0.00001 2.04028 R31 2.78695 0.00000 0.00000 0.00001 0.00001 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 -0.00001 -0.00001 2.64505 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 -0.00001 2.63338 R44 2.63562 0.00000 0.00000 0.00000 -0.00001 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00001 0.00001 2.61560 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86623 0.00000 0.00001 0.00001 0.00002 1.86625 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10773 0.00000 0.00000 0.00002 0.00001 2.10775 A5 2.26041 0.00000 0.00000 -0.00001 -0.00001 2.26040 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78668 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00001 0.00000 2.20989 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00001 -0.00001 0.00000 1.90520 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00001 0.00001 1.92898 A19 1.91795 0.00000 0.00000 0.00000 -0.00001 1.91795 A20 1.89845 0.00000 -0.00001 0.00001 0.00000 1.89845 A21 1.91616 0.00000 0.00000 0.00001 0.00001 1.91617 A22 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91641 A25 1.90705 0.00000 -0.00001 0.00000 0.00000 1.90705 A26 1.92706 0.00000 0.00001 -0.00001 0.00000 1.92705 A27 1.94248 0.00000 0.00000 0.00000 0.00001 1.94248 A28 1.92716 0.00000 0.00000 0.00000 -0.00001 1.92715 A29 1.88483 0.00000 0.00000 0.00001 0.00001 1.88484 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 -0.00001 -0.00002 1.88933 A33 1.92060 0.00000 0.00000 0.00000 0.00001 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00001 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 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0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A63 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00001 0.00001 2.09807 A67 2.14013 0.00000 0.00000 -0.00001 -0.00001 2.14012 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08115 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08473 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00000 0.00001 0.00001 3.14025 A85 3.14357 0.00000 0.00001 0.00000 0.00001 3.14358 D1 -0.00051 0.00000 0.00001 0.00000 0.00001 -0.00050 D2 3.12893 0.00000 0.00000 -0.00003 -0.00003 3.12890 D3 0.00836 0.00000 -0.00001 0.00000 -0.00001 0.00835 D4 -3.11072 0.00000 0.00000 0.00001 0.00001 -3.11071 D5 1.21919 0.00000 0.00000 -0.00002 -0.00002 1.21917 D6 -0.89758 0.00000 0.00000 -0.00003 -0.00003 -0.89761 D7 -2.99646 0.00000 -0.00001 -0.00001 -0.00002 -2.99648 D8 0.00641 0.00000 0.00000 -0.00001 -0.00001 0.00639 D9 3.08282 0.00000 0.00000 0.00000 0.00001 3.08283 D10 -0.00809 0.00000 0.00000 0.00002 0.00002 -0.00806 D11 3.13787 0.00000 0.00001 -0.00002 -0.00001 3.13786 D12 -3.07707 0.00000 0.00000 0.00000 0.00000 -3.07707 D13 0.06888 0.00000 0.00001 -0.00004 -0.00003 0.06885 D14 -1.60377 0.00000 -0.00003 0.00000 -0.00003 -1.60380 D15 2.53737 0.00000 -0.00004 0.00000 -0.00003 2.53733 D16 0.49186 0.00000 -0.00003 0.00000 -0.00004 0.49182 D17 1.45820 0.00000 -0.00003 0.00002 -0.00001 1.45819 D18 -0.68384 0.00000 -0.00003 0.00002 -0.00001 -0.68385 D19 -2.72935 0.00000 -0.00003 0.00002 -0.00001 -2.72936 D20 -0.00291 0.00000 -0.00001 0.00001 0.00000 -0.00291 D21 3.13184 0.00000 0.00001 0.00002 0.00003 3.13188 D22 -0.00171 0.00000 0.00001 0.00001 0.00001 -0.00169 D23 -3.13634 0.00000 -0.00001 -0.00001 -0.00002 -3.13636 D24 0.00579 0.00000 -0.00001 -0.00002 -0.00002 0.00577 D25 -3.14037 0.00000 -0.00001 0.00003 0.00001 -3.14036 D26 -0.00751 0.00000 -0.00001 0.00001 0.00000 -0.00751 D27 -3.13684 0.00000 0.00000 0.00004 0.00003 -3.13681 D28 0.01436 0.00000 0.00000 -0.00001 -0.00001 0.01436 D29 -3.13851 0.00000 -0.00001 0.00001 0.00000 -3.13851 D30 0.92971 0.00000 -0.00002 0.00006 0.00004 0.92975 D31 3.05420 0.00000 -0.00002 0.00005 0.00003 3.05423 D32 -1.11306 0.00000 -0.00001 0.00004 0.00003 -1.11303 D33 3.05821 0.00000 -0.00001 0.00005 0.00004 3.05825 D34 -1.10049 0.00000 -0.00001 0.00005 0.00004 -1.10046 D35 1.01544 0.00000 -0.00001 0.00004 0.00003 1.01547 D36 -1.12959 0.00000 -0.00002 0.00006 0.00004 -1.12954 D37 0.99490 0.00000 -0.00002 0.00006 0.00004 0.99494 D38 3.11083 0.00000 -0.00001 0.00005 0.00003 3.11087 D39 -1.03089 0.00000 0.00001 0.00004 0.00004 -1.03085 D40 1.10091 0.00000 0.00001 0.00004 0.00004 1.10095 D41 -3.11962 0.00000 0.00000 0.00002 0.00003 -3.11960 D42 3.13566 0.00000 0.00001 0.00003 0.00004 3.13570 D43 -1.01572 0.00000 0.00001 0.00003 0.00004 -1.01569 D44 1.04693 0.00000 0.00001 0.00001 0.00002 1.04695 D45 1.03180 0.00000 0.00001 0.00003 0.00004 1.03184 D46 -3.11959 0.00000 0.00001 0.00003 0.00004 -3.11955 D47 -1.05693 0.00000 0.00001 0.00001 0.00002 -1.05691 D48 -0.03446 0.00000 -0.00002 -0.00002 -0.00004 -0.03450 D49 -3.14059 0.00000 0.00000 -0.00002 -0.00002 -3.14061 D50 2.03898 0.00000 -0.00003 -0.00001 -0.00003 2.03895 D51 -1.06714 0.00000 -0.00001 0.00000 -0.00001 -1.06716 D52 -2.13475 0.00000 -0.00003 0.00000 -0.00003 -2.13478 D53 1.04231 0.00000 -0.00001 0.00000 -0.00001 1.04230 D54 1.00279 0.00000 0.00001 0.00000 0.00000 1.00279 D55 3.10062 0.00000 0.00001 -0.00001 0.00000 3.10062 D56 -1.08980 0.00000 0.00001 0.00000 0.00000 -1.08979 D57 -1.13578 0.00000 0.00001 0.00000 0.00000 -1.13577 D58 0.96205 0.00000 0.00001 0.00000 0.00001 0.96206 D59 3.05482 0.00000 0.00001 0.00000 0.00001 3.05483 D60 3.08044 0.00000 0.00001 0.00001 0.00002 3.08045 D61 -1.10492 0.00000 0.00001 0.00001 0.00002 -1.10490 D62 0.98785 0.00000 0.00001 0.00001 0.00002 0.98787 D63 2.36430 0.00000 -0.00001 0.00001 0.00000 2.36430 D64 -0.79064 0.00000 -0.00002 -0.00002 -0.00003 -0.79068 D65 -1.77126 0.00000 -0.00001 0.00001 0.00001 -1.77125 D66 1.35698 0.00000 -0.00002 -0.00001 -0.00003 1.35695 D67 0.30441 0.00000 -0.00001 0.00001 0.00000 0.30442 D68 -2.85053 0.00000 -0.00002 -0.00002 -0.00003 -2.85056 D69 -0.01445 0.00000 0.00001 0.00001 0.00001 -0.01444 D70 3.13939 0.00000 0.00002 -0.00001 0.00001 3.13939 D71 3.10244 0.00000 -0.00001 0.00000 -0.00001 3.10243 D72 -0.02691 0.00000 0.00000 -0.00002 -0.00002 -0.02693 D73 2.83036 0.00000 -0.00001 -0.00002 -0.00004 2.83032 D74 -0.31029 0.00000 -0.00001 -0.00001 -0.00002 -0.31032 D75 -0.32404 0.00000 -0.00002 0.00000 -0.00003 -0.32407 D76 2.81849 0.00000 -0.00002 0.00001 -0.00001 2.81848 D77 3.12989 0.00000 0.00000 0.00002 0.00002 3.12990 D78 -0.03199 0.00000 0.00000 0.00001 0.00001 -0.03198 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10866 0.00000 0.00000 0.00000 0.00000 3.10866 D81 -3.13348 0.00000 0.00000 -0.00002 -0.00002 -3.13350 D82 0.00278 0.00000 0.00000 -0.00003 -0.00004 0.00275 D83 0.00903 0.00000 0.00000 0.00000 -0.00001 0.00903 D84 -3.13788 0.00000 0.00000 -0.00002 -0.00002 -3.13791 D85 0.00727 0.00000 0.00001 -0.00001 0.00000 0.00727 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.11428 0.00000 0.00001 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00001 0.00002 0.00003 3.13986 D90 0.00181 0.00000 0.00000 0.00001 0.00000 0.00181 D91 0.00829 0.00000 0.00001 0.00001 0.00002 0.00832 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13980 0.00000 -0.00001 -0.00002 -0.00003 3.13977 D94 0.00056 0.00000 -0.00001 0.00000 -0.00001 0.00055 D95 -0.00536 0.00000 0.00000 -0.00001 -0.00001 -0.00537 D96 3.13858 0.00000 0.00000 0.00001 0.00001 3.13859 D97 -0.00013 0.00000 0.00000 0.00000 0.00001 -0.00012 D98 -3.13637 0.00000 0.00000 0.00002 0.00002 -3.13634 D99 3.13910 0.00000 0.00000 -0.00001 -0.00001 3.13909 D100 0.00287 0.00000 0.00000 0.00001 0.00000 0.00287 D101 -3.10717 0.00000 0.00001 -0.00001 0.00000 -3.10717 D102 0.02515 0.00000 0.00000 -0.00001 -0.00001 0.02514 D103 0.00085 0.00000 0.00000 -0.00001 -0.00002 0.00084 D104 3.13318 0.00000 -0.00001 -0.00001 -0.00003 3.13315 D105 -0.02554 0.00000 0.00000 0.00002 0.00003 -0.02551 D106 3.10530 0.00000 -0.00001 0.00001 0.00000 3.10529 D107 -3.13269 0.00000 0.00002 0.00003 0.00005 -3.13265 D108 -0.00185 0.00000 0.00001 0.00001 0.00001 -0.00184 D109 3.14048 0.00000 0.00000 -0.00001 -0.00001 3.14047 D110 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D111 0.00824 0.00000 0.00001 0.00000 0.00000 0.00824 D112 -3.13152 0.00000 0.00001 0.00001 0.00002 -3.13150 D113 -3.14111 0.00000 0.00000 0.00001 0.00002 -3.14109 D114 -0.00087 0.00000 0.00000 0.00002 0.00001 -0.00086 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 -0.00001 0.00000 0.00000 3.13888 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14131 0.00000 0.00000 -0.00001 -0.00002 3.14129 D119 -3.13984 0.00000 0.00001 0.00000 0.00000 -3.13984 D120 0.00108 0.00000 0.00000 -0.00001 -0.00001 0.00107 D121 3.13228 0.00000 -0.00002 -0.00002 -0.00004 3.13224 D122 0.00124 0.00000 0.00000 0.00000 -0.00001 0.00124 D123 -0.00866 0.00000 -0.00001 -0.00001 -0.00002 -0.00868 D124 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.349663D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989279 7.925900 6.668422 2 9 0 -2.028017 10.802639 2.837355 3 9 0 2.391003 9.503426 -0.018478 4 8 0 1.075343 8.397755 4.446889 5 7 0 1.120193 11.156043 5.091819 6 7 0 2.129882 10.893250 5.951568 7 7 0 2.734134 12.507271 4.485816 8 7 0 -0.506295 7.357942 6.483833 9 7 0 3.780715 4.283892 11.991915 10 6 0 3.069118 11.728050 5.548229 11 6 0 1.502028 12.113231 4.226177 12 6 0 -0.106662 10.393167 5.136859 13 6 0 -0.065797 9.168214 4.182019 14 6 0 -1.361339 8.310757 4.364324 15 6 0 -1.360437 7.093210 3.428881 16 6 0 -1.492501 7.854232 5.793694 17 6 0 -2.206050 7.240162 8.036210 18 6 0 -0.887216 7.011774 7.763671 19 6 0 2.993671 4.748834 11.278721 20 6 0 0.112478 6.436648 8.682830 21 6 0 -0.104960 6.412584 10.065330 22 6 0 0.834117 5.857631 10.919713 23 6 0 2.016699 5.323068 10.396672 24 6 0 2.249632 5.351324 9.017846 25 6 0 1.301591 5.905087 8.171626 26 6 0 0.050742 9.656789 2.740821 27 6 0 1.176467 9.341452 1.982393 28 6 0 1.295273 9.822058 0.688289 29 6 0 0.326998 10.619334 0.100343 30 6 0 -0.801655 10.940806 0.845951 31 6 0 -0.918361 10.458482 2.138049 32 1 0 4.028867 11.781445 6.041777 33 1 0 0.858102 12.485164 3.442133 34 1 0 0.938956 7.978410 5.313646 35 1 0 -2.220405 8.942547 4.126740 36 1 0 -2.753977 7.027325 8.941841 37 1 0 -1.006115 6.846863 10.484570 38 1 0 0.661313 5.844237 11.989726 39 1 0 3.168012 4.938908 8.615889 40 1 0 1.476356 5.924366 7.102399 41 1 0 1.956678 8.728682 2.413332 42 1 0 0.456143 10.978483 -0.913360 43 1 0 -1.590960 11.560813 0.437885 44 1 0 -0.943647 11.046058 4.885698 45 1 0 -0.221322 10.056369 6.167748 46 1 0 -0.473928 6.482365 3.610629 47 1 0 -2.250550 6.482288 3.596856 48 1 0 -1.354402 7.413673 2.384661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886382 0.000000 3 F 8.726434 5.419545 0.000000 4 O 4.656072 4.243220 4.784660 0.000000 5 N 5.459602 3.888281 5.519170 2.833036 0.000000 6 N 5.960273 5.195639 6.135247 3.098968 1.351925 7 N 7.649196 5.319895 5.424895 4.431842 2.190403 8 N 2.553793 5.241983 7.434884 2.780635 4.359901 9 N 9.350755 12.650748 13.169070 9.009458 10.095354 10 C 7.239845 5.846880 6.032994 4.034718 2.081781 11 C 6.608339 4.013440 5.061468 3.746403 1.345862 12 C 4.091769 3.024400 5.797195 2.419682 1.445400 13 C 4.033893 2.886136 4.877746 1.402128 2.487121 14 C 2.847310 2.997594 5.891645 2.439633 3.844854 15 C 3.720366 3.815158 5.636198 2.944690 5.042370 16 C 1.735117 4.209492 7.182116 2.950106 4.268577 17 C 1.718875 6.304843 9.546375 4.999079 5.921778 18 C 2.540446 6.319864 8.804368 4.095562 5.323857 19 C 8.194163 11.537876 12.271759 7.979257 9.101649 20 C 3.987055 7.603498 9.503135 4.766157 6.015275 21 C 4.706209 8.672621 10.838188 6.074611 6.981204 22 C 6.080260 9.897951 11.634420 6.957576 7.881583 23 C 6.762721 10.174905 11.229018 6.763118 7.935287 24 C 6.292410 9.285128 9.945607 5.617237 7.098175 25 C 4.975427 7.970368 9.011807 4.487566 6.090210 26 C 5.259635 2.375612 3.621336 2.354919 2.986415 27 C 6.427760 3.624189 2.346235 2.640933 3.600616 28 C 7.597025 4.077288 1.342263 4.025430 4.604481 29 C 7.835301 3.615374 2.349358 4.938410 5.082523 30 C 6.912056 2.342806 3.606433 4.791344 4.665535 31 C 5.588108 1.356027 4.063819 3.681330 3.656097 32 H 8.031954 6.921866 6.678223 4.766165 3.123129 33 H 6.782195 3.395045 4.818338 4.214693 2.134647 34 H 4.155623 4.786566 5.732858 0.972481 3.190518 35 H 2.843393 2.271447 6.225954 3.355778 4.121957 36 H 2.455858 7.214206 10.624933 6.061878 6.846763 37 H 4.433988 8.670199 11.353931 6.572011 7.223017 38 H 6.780591 10.751007 12.671956 7.974100 8.718198 39 H 7.115264 9.735169 9.797493 5.807189 7.434070 40 H 4.912878 7.366735 8.022041 3.651054 5.616024 41 H 6.573640 4.512083 2.588932 2.240896 3.710267 42 H 8.869758 4.502203 2.592352 5.981290 6.044391 43 H 7.347617 2.554075 4.505234 5.760748 5.401230 44 H 4.134985 2.330413 6.127850 3.358925 2.077020 45 H 3.528620 3.861681 6.737906 2.719135 2.041217 46 H 4.214367 4.655955 5.523139 2.601595 5.155426 47 H 3.473363 4.392243 6.613768 3.931048 5.953218 48 H 4.613655 3.484793 4.916320 3.335396 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262436 0.000000 8 N 4.441975 6.403753 0.000000 9 N 9.104651 11.183060 7.626743 0.000000 10 C 1.319749 1.359456 5.723354 9.871320 0.000000 11 C 2.204434 1.319380 5.634106 11.260447 2.086134 12 C 2.432275 3.600474 3.344643 9.971296 3.469397 13 C 3.305761 4.368204 2.961330 9.982321 4.271648 14 C 4.623553 5.865014 2.476142 10.041739 5.719132 15 C 5.743394 6.869838 3.183139 10.375416 6.752357 16 C 4.730984 6.420729 1.301998 8.886624 5.989581 17 C 6.040786 8.046935 2.304976 7.760702 7.359252 18 C 5.239509 7.352483 1.379463 6.863598 6.542479 19 C 8.177930 10.315245 6.484455 1.159420 9.030708 20 C 5.602768 7.832016 2.463179 5.388911 6.823956 21 C 6.480271 8.737084 3.725840 4.831307 7.663755 22 C 7.191587 9.445783 4.870797 3.508378 8.264980 23 C 7.127319 9.330900 5.080995 2.595466 8.101776 24 C 6.334773 8.484198 4.247690 3.511227 7.305644 25 C 5.522363 7.695857 2.868429 4.834143 6.626708 26 C 4.020019 4.286123 4.427768 11.329761 4.613269 27 C 4.367085 4.326183 5.198939 11.513103 4.689687 28 C 5.435636 4.868460 6.550256 12.830459 5.513470 29 C 6.128805 5.347053 7.216647 13.909546 6.199026 30 C 5.887571 5.310766 6.686544 13.767539 6.141177 31 C 4.901401 4.801069 5.354342 12.542151 5.398251 32 H 2.098374 2.150389 6.350629 9.574917 1.080537 33 H 3.232472 2.146918 6.115712 12.202512 3.146021 34 H 3.212716 4.941513 1.960375 8.143976 4.318845 35 H 5.104922 6.114217 3.317384 10.935149 6.144811 36 H 6.909355 8.944570 3.347115 7.715671 8.217168 37 H 6.837823 9.056199 4.064101 5.635127 8.049905 38 H 8.006783 10.247013 5.828333 3.487887 9.050396 39 H 6.605339 8.632837 4.888550 3.493136 7.450689 40 H 5.142112 7.194661 2.523622 5.648769 6.215712 41 H 4.151442 4.379197 4.951176 10.715994 4.478985 42 H 7.066534 6.056198 8.291747 14.913633 7.010108 43 H 6.685133 5.998997 7.442722 14.673243 6.918085 44 H 3.256686 3.977577 4.043206 10.887828 4.123874 45 H 2.505047 4.191723 2.731781 9.124622 3.742368 46 H 5.631673 6.881651 3.003829 9.653043 6.620021 47 H 6.647514 7.870054 3.484800 10.568165 7.721706 48 H 6.080339 6.861175 4.186360 11.334209 6.941869 11 12 13 14 15 11 C 0.000000 12 C 2.525044 0.000000 13 C 3.336638 1.553673 0.000000 14 C 4.762013 2.550972 1.564256 0.000000 15 C 5.833524 3.921589 2.559092 1.535407 0.000000 16 C 5.437222 2.966171 2.521811 1.506227 2.487757 17 C 7.212004 4.770232 4.811742 3.916946 4.686591 18 C 6.651859 4.352382 4.260657 3.669838 4.361304 19 C 10.305228 8.899047 8.902496 8.914163 9.277626 20 C 7.349572 5.317516 5.267878 4.932943 5.495865 21 C 8.317180 6.335208 6.496797 6.138650 6.788367 22 C 9.185971 7.409288 7.560841 7.335597 7.902865 23 C 9.189461 7.607903 7.598937 7.531710 7.942830 24 C 8.321201 6.784863 6.581419 6.591861 6.877739 25 C 7.358519 5.597843 5.332421 5.232017 5.567015 26 C 3.216617 2.511579 1.526217 2.538018 3.006125 27 C 3.580966 3.564152 2.532111 3.629929 3.685485 28 C 4.220056 4.699081 3.806071 4.780675 4.691508 29 C 4.542568 5.060208 4.349726 5.134349 5.134214 30 C 4.255287 4.381189 3.848756 4.428244 4.667736 31 C 3.599549 3.107407 2.563097 3.124940 3.631354 32 H 3.129121 4.455199 5.201341 6.626753 7.606009 33 H 1.080601 2.859951 3.521815 4.816849 5.830545 34 H 4.312353 2.637351 1.925030 2.510583 3.102116 35 H 4.890770 2.755458 2.167099 1.092519 2.155597 36 H 8.137414 5.728443 5.870743 4.953817 5.686740 37 H 8.555285 6.479452 6.781962 6.302903 7.068874 38 H 10.013979 8.261013 8.516912 8.265688 8.884563 39 H 8.574146 7.250936 6.928474 7.068253 7.214770 40 H 6.824614 5.132200 4.629190 4.609168 4.786264 41 H 3.866301 3.800721 2.722470 3.871727 3.835278 42 H 5.366225 6.104465 5.432530 6.186594 6.103308 43 H 4.921676 5.064276 4.697785 5.102206 5.381326 44 H 2.748664 1.090822 2.189083 2.815701 4.233325 45 H 3.312147 1.090555 2.180854 2.756653 4.192765 46 H 5.999163 4.214100 2.776120 2.167619 1.091815 47 H 6.795985 4.718352 3.511376 2.173247 1.092585 48 H 5.799674 4.243682 2.823015 2.173448 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365929 0.000000 19 C 7.736586 6.614960 5.704188 0.000000 20 C 3.596194 2.537583 1.474792 4.229496 0.000000 21 C 4.717042 3.035917 2.503714 3.720470 1.399701 22 C 5.972908 4.412323 3.775663 2.453975 2.420675 23 C 6.317331 5.203714 4.268155 1.436047 2.793451 24 C 5.537442 4.938058 3.764288 2.455228 2.420246 25 C 4.154597 3.755571 2.486375 3.722109 1.399242 26 C 3.866632 6.242944 5.753686 10.278356 6.758742 27 C 4.884795 7.246071 6.565772 10.526922 7.380096 28 C 6.140780 8.539169 7.919722 11.865050 8.762003 29 C 6.585637 8.989612 8.556600 12.904652 9.549867 30 C 5.872339 8.207735 7.956096 12.711715 9.085139 31 C 4.524985 6.841347 6.597605 11.465424 7.750608 32 H 6.780122 7.967134 7.062759 8.829204 7.133030 33 H 5.700939 7.616077 7.188869 11.217111 8.037749 34 H 2.481501 4.224740 3.204983 7.087605 3.796248 35 H 2.119672 4.264068 4.328111 9.794113 5.699108 36 H 3.490834 1.079671 2.207515 6.609689 2.938120 37 H 4.822414 2.754813 2.728484 4.585923 2.160045 38 H 6.860743 5.079435 4.649798 2.673076 3.404075 39 H 6.179343 5.874720 4.633349 2.675293 3.403526 40 H 3.775076 4.020378 2.684438 4.596280 2.149502 41 H 4.907987 7.152675 6.297748 9.772904 6.925395 42 H 7.651322 10.057690 9.634846 13.924598 10.622299 43 H 6.514071 8.762471 8.651945 13.599471 9.855855 44 H 3.363547 5.099435 4.955942 9.799400 6.064674 45 H 2.570061 3.919352 3.501421 8.039164 4.420344 46 H 2.772235 4.812512 4.206999 8.592381 5.106192 47 H 2.698697 4.503800 4.416037 9.461383 5.608308 48 H 3.440156 5.717991 5.414198 10.252386 6.540127 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407960 1.399225 0.000000 24 C 2.787041 2.424278 1.398648 0.000000 25 C 2.412893 2.787968 2.408517 1.386190 0.000000 26 C 8.012337 9.052157 9.014332 7.922954 6.718150 27 C 8.692191 9.598431 9.362343 8.159069 7.080315 28 C 10.075419 10.982321 10.724461 9.501568 8.446481 29 C 10.825169 11.831726 11.701277 10.534244 9.397849 30 C 10.295004 11.401539 11.433213 10.360141 9.134967 31 C 8.937152 10.067602 10.158341 9.135143 7.878175 32 H 7.880493 8.312175 8.045157 7.305417 6.819522 33 H 9.037170 9.991945 10.050053 9.160601 8.115553 34 H 5.110780 5.994721 5.835197 4.726579 3.549398 35 H 6.792839 8.061717 8.388428 7.536646 6.163742 36 H 2.942350 4.260819 5.270709 5.277391 4.277883 37 H 1.084639 2.134100 3.386308 3.871409 3.400318 38 H 2.147904 1.083960 2.155577 3.405553 3.871892 39 H 3.871039 3.405689 2.155060 1.084010 2.148115 40 H 3.393799 3.871538 3.392014 2.143658 1.083587 41 H 8.256374 9.047739 8.679603 7.423744 6.446687 42 H 11.903524 12.899131 12.741109 11.554669 10.439880 43 H 11.018173 12.176862 12.292359 11.266038 10.008238 44 H 7.000076 8.154112 8.478625 7.726686 6.501384 45 H 5.336839 6.428415 6.730280 6.030433 4.854682 46 H 6.465615 7.451442 7.321036 6.159143 4.928328 47 H 6.815392 7.970545 8.111146 7.135674 5.820600 48 H 7.845761 8.947513 8.940205 7.825695 6.543630 26 27 28 29 30 26 C 0.000000 27 C 1.393523 0.000000 28 C 2.406046 1.385570 0.000000 29 C 2.823992 2.428311 1.385238 0.000000 30 C 2.442501 2.786109 2.381924 1.390372 0.000000 31 C 1.394706 2.379136 2.721583 2.393541 1.384115 32 H 5.588913 5.528865 6.322307 7.096123 7.144034 33 H 3.023801 3.480679 3.855763 3.864059 3.446737 34 H 3.197704 3.607151 4.991986 5.876010 5.636117 35 H 2.754818 4.036841 4.995646 5.051015 4.095054 36 H 7.296107 8.320906 9.608750 10.028311 9.201648 37 H 8.305316 9.125439 10.493583 11.128382 10.474022 38 H 10.022504 10.613322 11.997810 12.816814 12.340948 39 H 8.154275 8.206821 9.497324 10.623235 10.590230 40 H 5.914957 6.162862 7.507703 8.508380 8.336495 41 H 2.145046 1.081631 2.146789 3.402990 3.867632 42 H 3.906950 3.403546 2.146331 1.083172 2.163019 43 H 3.409399 3.869072 3.378803 2.163072 1.083480 44 H 2.742148 3.978661 4.912146 4.969533 4.043612 45 H 3.460854 4.470135 5.690293 6.118086 5.425913 46 H 3.332989 3.680942 4.777415 5.484351 5.256286 47 H 4.013253 4.746130 5.673331 5.998709 5.435546 48 H 2.670740 3.206781 3.962168 4.280359 3.887650 31 32 33 34 35 31 C 0.000000 32 H 6.439284 0.000000 33 H 2.993977 4.160182 0.000000 34 H 4.436755 4.953867 4.880567 0.000000 35 H 2.819267 7.126016 4.742998 3.509966 0.000000 36 H 7.837978 8.776047 8.548796 5.263660 5.209412 37 H 9.094828 8.333040 9.212039 5.639340 6.803557 38 H 10.992823 9.053671 10.825986 7.014401 8.929186 39 H 9.440685 7.361212 9.436600 5.011195 8.075680 40 H 7.137061 6.476543 7.538160 2.776244 5.624056 41 H 3.366576 5.174837 4.046784 3.163935 4.519903 42 H 3.386851 7.860218 4.626227 6.928863 6.059006 43 H 2.134966 7.939442 3.984700 6.557982 4.567183 44 H 2.809886 5.157830 2.720516 3.624610 2.575051 45 H 4.109261 4.588667 3.806991 2.528566 3.066373 46 H 4.263275 7.366539 6.151122 2.671079 3.060890 47 H 4.439928 8.572618 6.761818 3.919017 2.516855 48 H 3.085743 7.837826 5.633245 3.762628 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338290 0.000000 38 H 4.727949 2.459892 0.000000 39 H 6.287899 4.955360 4.299527 0.000000 40 H 4.742972 4.295665 4.955470 2.474566 0.000000 41 H 8.228384 8.801378 10.084905 7.368950 5.484728 42 H 11.092407 12.211523 13.888564 11.603331 9.530862 43 H 9.706821 11.113021 13.084227 11.548904 9.251686 44 H 5.989975 6.998893 8.949974 8.253323 6.082919 45 H 4.825458 5.436155 7.239926 6.608282 4.563894 46 H 5.823867 6.904140 8.479696 6.379547 4.038246 47 H 5.396236 7.008718 8.906532 7.545430 5.146837 48 H 6.716002 8.127183 9.938990 8.087329 5.699849 41 42 43 44 45 41 H 0.000000 42 H 4.287201 0.000000 43 H 4.950666 2.521032 0.000000 44 H 4.460349 5.965991 4.524050 0.000000 45 H 4.538950 7.172959 6.080344 1.773383 0.000000 46 H 3.519560 6.445664 6.091362 4.761695 4.401837 47 H 4.914039 6.919827 6.017106 4.919056 4.847814 48 H 3.562768 5.182942 4.587446 4.429236 4.751785 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773574 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327645 0.0729493 0.0654664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5782793126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5358285377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000009 0.000023 -0.000024 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 6.44D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2958 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1367 254. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000806 0.000000930 -0.000001035 2 9 0.000000111 0.000000600 -0.000000921 3 9 -0.000000700 0.000000221 0.000000306 4 8 -0.000001501 0.000003899 -0.000000625 5 7 0.000001622 0.000004539 -0.000000112 6 7 -0.000003342 -0.000005347 0.000001781 7 7 -0.000002356 0.000001856 -0.000000769 8 7 -0.000002210 -0.000000692 -0.000000126 9 7 -0.000000693 -0.000001649 -0.000001346 10 6 0.000002463 0.000000640 -0.000001726 11 6 0.000004607 -0.000002912 0.000000704 12 6 0.000002498 -0.000003865 0.000004642 13 6 -0.000001654 -0.000004330 0.000000624 14 6 0.000003041 0.000003054 0.000004754 15 6 0.000000339 -0.000000753 0.000000069 16 6 -0.000000150 -0.000001761 -0.000000082 17 6 0.000003405 -0.000001576 -0.000000849 18 6 0.000002473 0.000000633 -0.000000754 19 6 0.000000524 -0.000001626 -0.000001420 20 6 -0.000002111 0.000001260 -0.000003519 21 6 0.000000324 -0.000000533 0.000000961 22 6 0.000002110 -0.000003082 -0.000001349 23 6 -0.000000547 -0.000001370 0.000000889 24 6 -0.000001499 -0.000001971 -0.000000064 25 6 -0.000000170 -0.000001877 -0.000002472 26 6 -0.000000060 0.000000843 0.000001224 27 6 0.000000420 0.000000058 -0.000000660 28 6 0.000000136 0.000002531 -0.000000474 29 6 -0.000000170 0.000000317 0.000000840 30 6 -0.000000331 0.000000556 0.000003146 31 6 -0.000001471 0.000003973 -0.000001336 32 1 0.000001865 -0.000000229 0.000001958 33 1 0.000000266 0.000001610 0.000000864 34 1 -0.000001718 0.000001310 -0.000000897 35 1 -0.000000180 0.000001763 -0.000001041 36 1 -0.000001083 -0.000000332 0.000002153 37 1 -0.000001258 -0.000000208 0.000000319 38 1 -0.000000304 -0.000001466 0.000000117 39 1 0.000000101 -0.000000969 -0.000001324 40 1 -0.000000013 0.000000468 -0.000000200 41 1 0.000000689 -0.000000704 0.000000040 42 1 0.000000117 0.000001475 0.000000779 43 1 0.000000557 0.000000671 0.000001331 44 1 -0.000000594 -0.000000291 0.000000384 45 1 -0.000000258 0.000001068 -0.000002462 46 1 -0.000001287 0.000001363 -0.000000298 47 1 -0.000000551 0.000000816 -0.000000683 48 1 -0.000000652 0.000001091 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005347 RMS 0.000001738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005530 RMS 0.000000980 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 DE= 5.19D-10 DEPred=-2.35D-10 R=-2.21D+00 Trust test=-2.21D+00 RLast= 2.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00262 0.00391 0.00409 0.00426 Eigenvalues --- 0.00577 0.00736 0.00873 0.00948 0.01419 Eigenvalues --- 0.01529 0.01756 0.01785 0.01827 0.01874 Eigenvalues --- 0.01969 0.01989 0.02065 0.02134 0.02148 Eigenvalues --- 0.02167 0.02208 0.02251 0.02285 0.02330 Eigenvalues --- 0.02395 0.02407 0.02530 0.02589 0.02747 Eigenvalues --- 0.02959 0.03178 0.03457 0.04093 0.04149 Eigenvalues --- 0.04279 0.04773 0.05056 0.05218 0.05400 Eigenvalues --- 0.05523 0.05778 0.06033 0.06523 0.06895 Eigenvalues --- 0.07767 0.07869 0.08071 0.09036 0.10821 Eigenvalues --- 0.12322 0.12421 0.12915 0.13267 0.13692 Eigenvalues --- 0.14403 0.14935 0.14996 0.15122 0.15245 Eigenvalues --- 0.15576 0.15727 0.15787 0.16027 0.16165 Eigenvalues --- 0.17127 0.17644 0.18504 0.18871 0.19699 Eigenvalues --- 0.20021 0.20802 0.21259 0.21589 0.22036 Eigenvalues --- 0.22232 0.22340 0.22819 0.23449 0.23580 Eigenvalues --- 0.24102 0.24155 0.24864 0.25929 0.26374 Eigenvalues --- 0.27797 0.28326 0.29045 0.29752 0.31393 Eigenvalues --- 0.31907 0.32216 0.32794 0.33921 0.34059 Eigenvalues --- 0.34331 0.34471 0.34828 0.35036 0.35251 Eigenvalues --- 0.35386 0.35462 0.35523 0.35649 0.35739 Eigenvalues --- 0.35823 0.36051 0.36578 0.36713 0.36789 Eigenvalues --- 0.37356 0.37663 0.38028 0.39165 0.40728 Eigenvalues --- 0.41515 0.42487 0.43798 0.44301 0.45072 Eigenvalues --- 0.45495 0.46470 0.46584 0.47001 0.47924 Eigenvalues --- 0.48157 0.49218 0.49905 0.50871 0.51290 Eigenvalues --- 0.52003 0.52596 0.52858 0.54480 0.57468 Eigenvalues --- 0.61025 0.64799 1.27968 Eigenvalue 1 is 1.74D-07 Eigenvector: D61 D60 D55 D54 D58 1 0.28073 0.27971 0.26530 0.26429 0.25980 D57 D62 D56 D5 D59 1 0.25878 0.24810 0.23268 -0.23207 0.22717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 179 178 177 176 175 RFO step: Lambda=-4.66802708D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.12810 0.50458 0.02011 0.17664 0.17057 Iteration 1 RMS(Cart)= 0.00011920 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 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24820 0.00000 0.00001 0.00000 0.00001 3.24821 R3 2.56252 0.00000 0.00000 0.00000 -0.00001 2.56251 R4 2.53651 0.00000 0.00000 -0.00001 -0.00001 2.53650 R5 2.64964 -0.00001 -0.00001 0.00000 -0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 -0.00001 2.55476 R8 2.54331 0.00000 0.00000 0.00001 0.00000 2.54331 R9 2.73141 0.00000 0.00001 0.00001 0.00002 2.73143 R10 2.49396 0.00000 0.00001 0.00000 0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49327 0.00000 0.00000 0.00000 -0.00001 2.49326 R13 2.46042 0.00000 0.00000 0.00001 0.00001 2.46042 R14 2.60681 0.00000 -0.00001 0.00000 -0.00001 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00001 2.04193 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06085 0.00000 -0.00001 0.00000 -0.00001 2.06084 R21 2.95602 0.00000 -0.00001 0.00002 0.00001 2.95603 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90150 0.00000 0.00001 0.00000 0.00000 2.90150 R24 2.84636 0.00000 0.00000 -0.00001 -0.00001 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 -0.00001 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00001 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04028 0.00000 0.00001 0.00000 0.00001 2.04029 R31 2.78695 0.00000 0.00000 -0.00001 -0.00001 2.78694 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64505 0.00000 0.00001 0.00001 0.00002 2.64507 R34 2.64418 0.00000 0.00000 0.00000 0.00001 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00001 0.00001 2.64416 R38 2.04839 0.00000 0.00000 0.00000 0.00001 2.04839 R39 2.64306 0.00000 0.00000 0.00001 0.00001 2.64307 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00001 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00001 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00001 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61560 0.00000 -0.00001 0.00000 -0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86625 0.00000 -0.00001 0.00001 0.00000 1.86625 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10775 0.00000 -0.00001 -0.00002 -0.00003 2.10771 A5 2.26040 0.00000 0.00001 0.00002 0.00003 2.26043 A6 1.78668 0.00000 0.00000 0.00001 0.00001 1.78668 A7 1.78515 0.00000 0.00000 0.00001 0.00001 1.78516 A8 1.95873 0.00000 0.00000 -0.00001 -0.00001 1.95872 A9 2.01091 0.00000 0.00000 -0.00002 -0.00002 2.01089 A10 2.12209 0.00000 0.00000 0.00001 0.00001 2.12209 A11 2.15017 0.00000 0.00000 0.00001 0.00001 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20989 0.00000 0.00000 0.00001 0.00000 2.20989 A15 1.95482 0.00000 0.00000 0.00001 0.00001 1.95483 A16 1.90520 0.00000 0.00000 0.00002 0.00002 1.90522 A17 1.85636 0.00000 0.00000 0.00000 -0.00001 1.85635 A18 1.92898 0.00000 -0.00001 -0.00001 -0.00002 1.92896 A19 1.91795 0.00000 0.00001 -0.00002 -0.00002 1.91793 A20 1.89845 0.00000 0.00000 0.00001 0.00000 1.89846 A21 1.91617 0.00000 -0.00001 0.00000 -0.00001 1.91616 A22 1.92925 0.00000 0.00001 0.00000 0.00001 1.92926 A23 1.86726 0.00000 0.00000 0.00001 0.00001 1.86727 A24 1.91641 0.00000 -0.00001 -0.00001 -0.00002 1.91639 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92705 0.00000 0.00001 0.00000 0.00001 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00001 1.92716 A29 1.88484 0.00000 0.00000 0.00001 0.00000 1.88484 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 -0.00001 -0.00002 1.90342 A32 1.88933 0.00000 0.00001 0.00000 0.00001 1.88933 A33 1.92060 0.00000 0.00000 0.00001 0.00000 1.92060 A34 1.92757 0.00000 0.00000 -0.00002 -0.00001 1.92756 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00001 1.89977 A37 1.89525 0.00000 0.00000 0.00001 0.00001 1.89526 A38 1.89180 0.00000 -0.00001 0.00000 -0.00001 1.89179 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98443 A40 2.14243 0.00000 0.00001 0.00000 0.00000 2.14243 A41 2.15626 0.00000 0.00000 0.00000 0.00000 2.15626 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 -0.00001 -0.00001 2.11165 A44 2.24516 0.00000 0.00000 0.00001 0.00001 2.24517 A45 1.99300 0.00000 0.00000 0.00001 0.00001 1.99301 A46 2.08164 0.00000 0.00001 -0.00001 0.00000 2.08164 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 -0.00001 0.00000 2.09036 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10673 A52 2.09897 0.00000 0.00000 0.00001 0.00001 2.09898 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08901 0.00000 0.00000 0.00000 0.00000 2.08901 A55 2.10087 0.00000 0.00000 -0.00001 -0.00001 2.10086 A56 2.09326 0.00000 0.00000 0.00001 0.00001 2.09327 A57 2.09226 0.00000 0.00000 -0.00001 -0.00001 2.09225 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09474 A59 2.09618 0.00000 0.00000 0.00001 0.00001 2.09619 A60 2.08976 0.00000 0.00000 -0.00001 0.00000 2.08976 A61 2.09319 0.00000 0.00000 0.00001 0.00001 2.09321 A62 2.10023 0.00000 0.00000 -0.00001 -0.00001 2.10022 A63 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08382 A65 2.09345 0.00000 0.00000 -0.00001 0.00000 2.09344 A66 2.09807 0.00000 0.00000 0.00000 -0.00001 2.09806 A67 2.14012 0.00000 0.00001 0.00000 0.00000 2.14012 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00001 2.08757 A71 2.10223 0.00000 0.00000 0.00000 -0.00001 2.10222 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13663 0.00000 0.00000 -0.00001 -0.00001 2.13662 A75 2.06336 0.00000 0.00000 0.00001 0.00001 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08115 0.00000 0.00000 0.00000 0.00000 2.08115 A79 2.11964 0.00000 0.00000 -0.00001 -0.00001 2.11963 A80 2.08239 0.00000 0.00000 0.00001 0.00001 2.08240 A81 2.08473 0.00000 0.00000 0.00000 0.00001 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14025 0.00000 -0.00001 -0.00002 -0.00003 3.14022 A85 3.14358 0.00000 0.00000 0.00001 0.00001 3.14360 D1 -0.00050 0.00000 0.00000 -0.00002 -0.00002 -0.00052 D2 3.12890 0.00000 0.00002 0.00003 0.00006 3.12896 D3 0.00835 0.00000 0.00001 0.00002 0.00003 0.00838 D4 -3.11071 0.00000 -0.00002 0.00004 0.00003 -3.11069 D5 1.21917 0.00000 0.00002 -0.00013 -0.00011 1.21906 D6 -0.89761 0.00000 0.00002 -0.00011 -0.00008 -0.89769 D7 -2.99648 0.00000 0.00001 -0.00012 -0.00010 -2.99659 D8 0.00639 0.00000 0.00001 0.00002 0.00003 0.00642 D9 3.08283 0.00000 0.00000 -0.00001 -0.00001 3.08281 D10 -0.00806 0.00000 -0.00002 -0.00001 -0.00003 -0.00809 D11 3.13786 0.00000 0.00001 0.00001 0.00003 3.13788 D12 -3.07707 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0.00000 -0.00001 -0.00002 -0.00002 0.30439 D68 -2.85056 0.00000 0.00002 0.00004 0.00006 -2.85051 D69 -0.01444 0.00000 -0.00001 -0.00002 -0.00004 -0.01448 D70 3.13939 0.00000 0.00000 0.00004 0.00004 3.13943 D71 3.10243 0.00000 0.00001 -0.00005 -0.00003 3.10239 D72 -0.02693 0.00000 0.00002 0.00002 0.00004 -0.02689 D73 2.83032 0.00000 0.00003 0.00007 0.00011 2.83043 D74 -0.31032 0.00000 0.00003 0.00005 0.00008 -0.31024 D75 -0.32407 0.00000 0.00002 0.00001 0.00003 -0.32404 D76 2.81848 0.00000 0.00002 -0.00002 0.00000 2.81848 D77 3.12990 0.00000 -0.00001 -0.00003 -0.00004 3.12986 D78 -0.03198 0.00000 -0.00001 -0.00001 -0.00002 -0.03200 D79 -0.01264 0.00000 0.00000 -0.00001 -0.00001 -0.01265 D80 3.10866 0.00000 0.00000 0.00001 0.00001 3.10867 D81 -3.13350 0.00000 0.00001 0.00003 0.00003 -3.13347 D82 0.00275 0.00000 0.00003 0.00002 0.00005 0.00280 D83 0.00903 0.00000 0.00000 0.00000 0.00001 0.00903 D84 -3.13791 0.00000 0.00002 0.00000 0.00002 -3.13789 D85 0.00727 0.00000 0.00000 0.00001 0.00002 0.00729 D86 3.13878 0.00000 0.00000 0.00002 0.00002 3.13879 D87 -3.11428 0.00000 0.00000 -0.00001 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13986 0.00000 -0.00003 -0.00001 -0.00003 3.13983 D90 0.00181 0.00000 0.00000 -0.00001 -0.00001 0.00180 D91 0.00832 0.00000 -0.00002 -0.00002 -0.00003 0.00828 D92 -3.12973 0.00000 0.00000 -0.00002 -0.00001 -3.12975 D93 3.13977 0.00000 0.00003 0.00000 0.00003 3.13980 D94 0.00055 0.00000 0.00001 0.00001 0.00002 0.00056 D95 -0.00537 0.00000 0.00000 0.00000 0.00001 -0.00536 D96 3.13859 0.00000 -0.00002 0.00001 0.00000 3.13859 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13634 0.00000 -0.00002 0.00000 -0.00002 -3.13636 D99 3.13909 0.00000 0.00002 -0.00001 0.00001 3.13910 D100 0.00287 0.00000 0.00000 -0.00001 -0.00001 0.00286 D101 -3.10717 0.00000 0.00000 -0.00006 -0.00006 -3.10723 D102 0.02514 0.00000 0.00001 -0.00003 -0.00002 0.02512 D103 0.00084 0.00000 0.00001 -0.00002 -0.00001 0.00083 D104 3.13315 0.00000 0.00002 0.00000 0.00002 3.13317 D105 -0.02551 0.00000 -0.00002 0.00008 0.00005 -0.02546 D106 3.10529 0.00000 0.00000 0.00006 0.00007 3.10536 D107 -3.13265 0.00000 -0.00003 0.00004 0.00001 -3.13264 D108 -0.00184 0.00000 -0.00001 0.00002 0.00002 -0.00182 D109 3.14047 0.00000 0.00000 0.00003 0.00003 3.14051 D110 0.00074 0.00000 -0.00001 0.00001 0.00000 0.00073 D111 0.00824 0.00000 -0.00001 0.00001 0.00000 0.00824 D112 -3.13150 0.00000 -0.00002 -0.00002 -0.00004 -3.13153 D113 -3.14109 0.00000 -0.00001 -0.00002 -0.00003 -3.14112 D114 -0.00086 0.00000 -0.00001 -0.00001 -0.00002 -0.00088 D115 -0.00136 0.00000 0.00000 0.00001 0.00001 -0.00135 D116 3.13888 0.00000 0.00000 0.00001 0.00002 3.13889 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14129 0.00000 0.00001 0.00001 0.00001 3.14130 D119 -3.13984 0.00000 0.00000 -0.00001 -0.00001 -3.13985 D120 0.00107 0.00000 0.00001 0.00000 0.00001 0.00108 D121 3.13224 0.00000 0.00002 -0.00002 0.00000 3.13224 D122 0.00124 0.00000 0.00000 -0.00001 -0.00001 0.00123 D123 -0.00868 0.00000 0.00002 -0.00003 -0.00002 -0.00870 D124 -3.13969 0.00000 -0.00001 -0.00002 -0.00003 -3.13971 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000670 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-8.091681D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989279 7.925875 6.668382 2 9 0 -2.028024 10.802680 2.837360 3 9 0 2.390891 9.503364 -0.018579 4 8 0 1.075339 8.397750 4.446836 5 7 0 1.120200 11.155979 5.091917 6 7 0 2.129811 10.893082 5.951722 7 7 0 2.734267 12.507132 4.486090 8 7 0 -0.506277 7.357966 6.483792 9 7 0 3.780717 4.283991 11.991933 10 6 0 3.069132 11.727853 5.548505 11 6 0 1.502164 12.113171 4.226333 12 6 0 -0.106682 10.393126 5.136850 13 6 0 -0.065803 9.168200 4.181975 14 6 0 -1.361349 8.310740 4.364281 15 6 0 -1.360454 7.093202 3.428822 16 6 0 -1.492507 7.854199 5.793641 17 6 0 -2.206018 7.240195 8.036186 18 6 0 -0.887178 7.011855 7.763647 19 6 0 2.993700 4.748924 11.278702 20 6 0 0.112520 6.436752 8.682808 21 6 0 -0.104949 6.412631 10.065310 22 6 0 0.834117 5.857654 10.919688 23 6 0 2.016726 5.323142 10.396645 24 6 0 2.249691 5.351456 9.017823 25 6 0 1.301657 5.905236 8.171606 26 6 0 0.050725 9.656811 2.740793 27 6 0 1.176432 9.341459 1.982344 28 6 0 1.295204 9.822039 0.688223 29 6 0 0.326905 10.619300 0.100293 30 6 0 -0.801725 10.940792 0.845928 31 6 0 -0.918390 10.458502 2.138036 32 1 0 4.028850 11.781172 6.042131 33 1 0 0.858306 12.485195 3.442275 34 1 0 0.938989 7.978465 5.313626 35 1 0 -2.220418 8.942526 4.126694 36 1 0 -2.753942 7.027359 8.941823 37 1 0 -1.006125 6.846867 10.484555 38 1 0 0.661275 5.844208 11.989697 39 1 0 3.168090 4.939084 8.615859 40 1 0 1.476457 5.924576 7.102386 41 1 0 1.956647 8.728671 2.413257 42 1 0 0.456010 10.978418 -0.913427 43 1 0 -1.591043 11.560776 0.437860 44 1 0 -0.943653 11.046027 4.885661 45 1 0 -0.221404 10.056286 6.167710 46 1 0 -0.474025 6.482273 3.610655 47 1 0 -2.250646 6.482369 3.596699 48 1 0 -1.354293 7.413676 2.384602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886384 0.000000 3 F 8.726406 5.419541 0.000000 4 O 4.656078 4.243226 4.784662 0.000000 5 N 5.459546 3.888337 5.519326 2.833014 0.000000 6 N 5.960118 5.195673 6.135468 3.098915 1.351922 7 N 7.649137 5.320045 5.425180 4.431772 2.190400 8 N 2.553800 5.241969 7.434860 2.780621 4.359776 9 N 9.350741 12.650730 13.169126 9.009471 10.095186 10 C 7.239717 5.846986 6.033307 4.034658 2.081789 11 C 6.608337 4.013585 5.061641 3.746352 1.345863 12 C 4.091734 3.024391 5.797240 2.419673 1.445408 13 C 4.033895 2.886144 4.877739 1.402124 2.487139 14 C 2.847308 2.997617 5.891614 2.439638 3.844857 15 C 3.720372 3.815194 5.636137 2.944705 5.042389 16 C 1.735119 4.209503 7.182091 2.950113 4.268537 17 C 1.718879 6.304822 9.546348 4.999068 5.921640 18 C 2.540447 6.319825 8.804340 4.095536 5.323671 19 C 8.194150 11.537847 12.271782 7.979250 9.101465 20 C 3.987049 7.603454 9.503117 4.766130 6.015067 21 C 4.706207 8.672601 10.838204 6.074622 6.981044 22 C 6.080255 9.897937 11.634450 6.957592 7.881434 23 C 6.762711 10.174878 11.229032 6.763110 7.935105 24 C 6.292402 9.285086 9.945595 5.617200 7.097956 25 C 4.975420 7.970315 9.011775 4.487511 6.089968 26 C 5.259631 2.375614 3.621334 2.354920 2.986480 27 C 6.427751 3.624191 2.346235 2.640933 3.600707 28 C 7.597008 4.077290 1.342257 4.025432 4.604621 29 C 7.835267 3.615364 2.349358 4.938408 5.082681 30 C 6.912026 2.342795 3.606434 4.791343 4.665675 31 C 5.588096 1.356024 4.063818 3.681333 3.656191 32 H 8.031790 6.921974 6.678588 4.766103 3.123142 33 H 6.782262 3.395244 4.818469 4.214671 2.134648 34 H 4.155649 4.786569 5.732865 0.972479 3.190389 35 H 2.843397 2.271469 6.225914 3.355785 4.121985 36 H 2.455859 7.214185 10.624910 6.061871 6.846624 37 H 4.433998 8.670198 11.353965 6.572046 7.222898 38 H 6.780581 10.751002 12.672005 7.974132 8.718079 39 H 7.115250 9.735112 9.797460 5.807127 7.433828 40 H 4.912876 7.366663 8.021973 3.650949 5.615735 41 H 6.573641 4.512093 2.588928 2.240904 3.710348 42 H 8.869717 4.502191 2.592354 5.981291 6.044570 43 H 7.347583 2.554068 4.505228 5.760748 5.401384 44 H 4.134976 2.330368 6.127852 3.358909 2.077046 45 H 3.528521 3.861634 6.737951 2.719135 2.041215 46 H 4.214283 4.656052 5.523231 2.601688 5.155504 47 H 3.473403 4.392180 6.613661 3.931106 5.953227 48 H 4.613708 3.484860 4.916145 3.335314 5.239990 6 7 8 9 10 6 N 0.000000 7 N 2.262433 0.000000 8 N 4.441746 6.403581 0.000000 9 N 9.104379 11.182700 7.626746 0.000000 10 C 1.319753 1.359462 5.723130 9.870926 0.000000 11 C 2.204433 1.319377 5.633998 11.260213 2.086144 12 C 2.432258 3.600487 3.344567 9.971237 3.469402 13 C 3.305744 4.368220 2.961305 9.982317 4.271655 14 C 4.623490 5.865033 2.476137 10.041744 5.719109 15 C 5.743349 6.869876 3.183169 10.375460 6.752353 16 C 4.730855 6.420677 1.302000 8.886624 5.989477 17 C 6.040529 8.046753 2.304977 7.760674 7.358997 18 C 5.239200 7.352232 1.379459 6.863591 6.542161 19 C 8.177634 10.314876 6.484450 1.159421 9.030298 20 C 5.602426 7.831700 2.463172 5.388910 6.823574 21 C 6.479985 8.736806 3.725855 4.831292 7.663413 22 C 7.191317 9.445492 4.870807 3.508358 8.264631 23 C 7.127016 9.330554 5.080992 2.595465 8.101379 24 C 6.334427 8.483816 4.247677 3.511246 7.305210 25 C 5.521986 7.695481 2.868408 4.834157 6.626273 26 C 4.020078 4.286232 4.427751 11.329767 4.613376 27 C 4.367199 4.326325 5.198922 11.513129 4.689850 28 C 5.435818 4.868719 6.550237 12.830495 5.513736 29 C 6.129001 5.347385 7.216616 13.909567 6.199332 30 C 5.887726 5.311068 6.686512 13.767541 6.141435 31 C 4.901489 4.801265 5.354321 12.542148 5.398415 32 H 2.098387 2.150402 6.350370 9.574416 1.080541 33 H 3.232472 2.146919 6.115668 12.202331 3.146033 34 H 3.212509 4.941322 1.960383 8.143976 4.318632 35 H 5.104889 6.114285 3.317382 10.935152 6.144829 36 H 6.909093 8.944379 3.347120 7.715634 8.216899 37 H 6.837582 9.055977 4.064133 5.635102 8.049617 38 H 8.006552 10.246755 5.828347 3.487864 9.050083 39 H 6.604978 8.632413 4.888524 3.493184 7.450223 40 H 5.141687 7.194243 2.523588 5.648788 6.215237 41 H 4.151553 4.379281 4.951169 10.716036 4.479118 42 H 7.066765 6.056584 8.291714 14.913663 7.010466 43 H 6.685301 5.999339 7.442690 14.673241 6.918370 44 H 3.256694 3.977635 4.043156 10.887786 4.123916 45 H 2.505013 4.191716 2.731665 9.124578 3.742349 46 H 5.631678 6.881748 3.003797 9.653035 6.620070 47 H 6.647475 7.870079 3.484939 10.568356 7.721702 48 H 6.080262 6.861186 4.186358 11.334199 6.941836 11 12 13 14 15 11 C 0.000000 12 C 2.525071 0.000000 13 C 3.336666 1.553673 0.000000 14 C 4.762060 2.550957 1.564261 0.000000 15 C 5.833583 3.921581 2.559097 1.535410 0.000000 16 C 5.437219 2.966148 2.521815 1.506221 2.487755 17 C 7.211899 4.770151 4.811723 3.916940 4.686619 18 C 6.651689 4.352267 4.260617 3.669827 4.361344 19 C 10.304985 8.898974 8.902477 8.914157 9.277657 20 C 7.349355 5.317402 5.267837 4.932930 5.495903 21 C 8.317008 6.335145 6.496794 6.138655 6.788405 22 C 9.185792 7.409239 7.560843 7.335602 7.902898 23 C 9.189234 7.607829 7.598917 7.531703 7.942860 24 C 8.320935 6.784754 6.581374 6.591845 6.877774 25 C 7.358250 5.597707 5.332358 5.231995 5.567055 26 C 3.216708 2.511578 1.526212 2.538025 3.006144 27 C 3.581058 3.564168 2.532102 3.629922 3.685478 28 C 4.220230 4.699117 3.806067 4.780659 4.691476 29 C 4.542807 5.060243 4.349717 5.134320 5.134165 30 C 4.255528 4.381214 3.848749 4.428224 4.667705 31 C 3.599722 3.107415 2.563098 3.124942 3.631362 32 H 3.129135 4.455203 5.201345 6.626713 7.605988 33 H 1.080603 2.859989 3.521872 4.816953 5.830666 34 H 4.312211 2.637283 1.925022 2.510620 3.102195 35 H 4.890862 2.755455 2.167107 1.092521 2.155589 36 H 8.137307 5.728367 5.870728 4.953814 5.686767 37 H 8.555163 6.479422 6.781984 6.302925 7.068918 38 H 10.013831 8.260989 8.516930 8.265698 8.884592 39 H 8.573842 7.250808 6.928406 7.068224 7.214797 40 H 6.824298 5.132017 4.629089 4.609136 4.786316 41 H 3.866347 3.800749 2.722471 3.871725 3.835269 42 H 5.366492 6.104510 5.432522 6.186559 6.103243 43 H 4.921951 5.064310 4.697784 5.102184 5.381286 44 H 2.748733 1.090823 2.189070 2.815688 4.233311 45 H 3.312161 1.090549 2.180838 2.756585 4.192709 46 H 5.999283 4.214141 2.776195 2.167622 1.091813 47 H 6.796025 4.718333 3.511379 2.173240 1.092585 48 H 5.799705 4.243644 2.822961 2.173454 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226408 1.365927 0.000000 19 C 7.736580 6.614937 5.704180 0.000000 20 C 3.596186 2.537569 1.474787 4.229494 0.000000 21 C 4.717053 3.035901 2.503718 3.720466 1.399709 22 C 5.972916 4.412303 3.775662 2.453970 2.420679 23 C 6.317327 5.203694 4.268148 1.436045 2.793451 24 C 5.537429 4.938045 3.764283 2.455232 2.420249 25 C 4.154579 3.755561 2.486370 3.722111 1.399245 26 C 3.866634 6.242925 5.753652 10.278343 6.758708 27 C 4.884789 7.246053 6.565745 10.526923 7.380071 28 C 6.140767 8.539147 7.919694 11.865058 8.761980 29 C 6.585610 8.989575 8.556556 12.904648 9.549829 30 C 5.872317 8.207696 7.956048 12.711697 9.085093 31 C 4.524981 6.841320 6.597564 11.465404 7.750567 32 H 6.779989 7.966825 7.062388 8.828687 7.132576 33 H 5.700997 7.616044 7.188770 11.216924 8.037602 34 H 2.481538 4.224742 3.204969 7.087588 3.796225 35 H 2.119675 4.264067 4.328100 9.794107 5.699095 36 H 3.490835 1.079675 2.207521 6.609664 2.938113 37 H 4.822443 2.754806 2.728499 4.585916 2.160058 38 H 6.860755 5.079409 4.649796 2.673081 3.404080 39 H 6.179318 5.874705 4.633340 2.675314 3.403527 40 H 3.775050 4.020380 2.684438 4.596281 2.149507 41 H 4.907989 7.152668 6.297735 9.772920 6.925385 42 H 7.651290 10.057649 9.634802 13.924600 10.622262 43 H 6.514048 8.762430 8.651894 13.599450 9.855807 44 H 3.363544 5.099385 4.955858 9.799347 6.064589 45 H 2.569984 3.919217 3.501261 8.039105 4.420209 46 H 2.772168 4.812439 4.206958 8.592354 5.106157 47 H 2.698749 4.503925 4.416204 9.461562 5.608488 48 H 3.440162 5.718036 5.414221 10.252363 6.540131 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407961 1.399229 0.000000 24 C 2.787051 2.424288 1.398651 0.000000 25 C 2.412905 2.787977 2.408518 1.386191 0.000000 26 C 8.012333 9.052160 9.014317 7.922919 6.718100 27 C 8.692198 9.598447 9.362341 8.159043 7.080273 28 C 10.075428 10.982341 10.724464 9.501547 8.446443 29 C 10.825162 11.831730 11.701267 10.534213 9.397799 30 C 10.294987 11.401531 11.433191 10.360101 9.134911 31 C 8.937138 10.067596 10.158320 9.135104 7.878122 32 H 7.880069 8.311735 8.044662 7.304889 6.819008 33 H 9.037062 9.991826 10.049886 9.160400 8.115355 34 H 5.110787 5.994729 5.835182 4.726542 3.549346 35 H 6.792844 8.061723 8.388422 7.536631 6.163721 36 H 2.942325 4.260790 5.270687 5.277383 4.277883 37 H 1.084640 2.134098 3.386310 3.871420 3.400333 38 H 2.147899 1.083963 2.155591 3.405570 3.871904 39 H 3.871050 3.405705 2.155073 1.084012 2.148111 40 H 3.393812 3.871546 3.392014 2.143656 1.083586 41 H 8.256399 9.047771 8.679615 7.423729 6.446656 42 H 11.903519 12.899140 12.741104 11.554641 10.439834 43 H 11.018152 12.176852 12.292335 11.265996 10.008181 44 H 7.000038 8.154088 8.478573 7.726600 6.501275 45 H 5.336765 6.428369 6.730213 6.030330 4.854537 46 H 6.465573 7.451399 7.321003 6.159127 4.928315 47 H 6.815556 7.970708 8.111322 7.135866 5.820800 48 H 7.845777 8.947515 8.940187 7.825668 6.543613 26 27 28 29 30 26 C 0.000000 27 C 1.393523 0.000000 28 C 2.406049 1.385573 0.000000 29 C 2.823987 2.428310 1.385240 0.000000 30 C 2.442498 2.786110 2.381929 1.390371 0.000000 31 C 1.394708 2.379140 2.721588 2.393536 1.384110 32 H 5.589027 5.529047 6.322607 7.096463 7.144314 33 H 3.023908 3.480759 3.855915 3.864298 3.447014 34 H 3.197706 3.607155 4.991993 5.876010 5.636115 35 H 2.754817 4.036827 4.995620 5.050973 4.095020 36 H 7.296091 8.320892 9.608732 10.028275 9.201610 37 H 8.305333 9.125466 10.493611 11.128392 10.474022 38 H 10.022522 10.613353 11.997846 12.816834 12.340954 39 H 8.154220 8.206773 9.497281 10.623184 10.590172 40 H 5.914877 6.162786 7.507633 8.508302 8.336414 41 H 2.145055 1.081633 2.146789 3.402990 3.867637 42 H 3.906946 3.403547 2.146333 1.083173 2.163017 43 H 3.409398 3.869072 3.378804 2.163066 1.083478 44 H 2.742110 3.978638 4.912139 4.969523 4.043596 45 H 3.460837 4.470147 5.690320 6.118103 5.425910 46 H 3.333124 3.681080 4.777532 5.484444 5.256377 47 H 4.013224 4.746093 5.673243 5.998568 5.435408 48 H 2.670693 3.206669 3.962038 4.280247 3.887595 31 32 33 34 35 31 C 0.000000 32 H 6.439457 0.000000 33 H 2.994190 4.160198 0.000000 34 H 4.436756 4.953639 4.880479 0.000000 35 H 2.819259 7.126020 4.743150 3.509996 0.000000 36 H 7.837953 8.775718 8.548762 5.263664 5.209412 37 H 9.094833 8.332675 9.211979 5.639370 6.803579 38 H 10.992829 9.053267 10.825893 7.014422 8.929197 39 H 9.440629 7.360649 9.436358 5.011135 8.075653 40 H 7.136984 6.475999 7.537920 2.776148 5.624024 41 H 3.366586 5.174990 4.046814 3.163949 4.519897 42 H 3.386845 7.860623 4.626485 6.928865 6.058956 43 H 2.134964 7.939750 3.985019 6.557980 4.567148 44 H 2.809852 5.157872 2.720593 3.624559 2.575048 45 H 4.109239 4.588644 3.807016 2.528499 3.066311 46 H 4.263387 7.366566 6.151303 2.671200 3.060887 47 H 4.439847 8.572603 6.761904 3.919172 2.516781 48 H 3.085736 7.837778 5.633344 3.762620 2.474356 36 37 38 39 40 36 H 0.000000 37 H 2.338261 0.000000 38 H 4.727906 2.459879 0.000000 39 H 6.287894 4.955373 4.299553 0.000000 40 H 4.742988 4.295684 4.955481 2.474554 0.000000 41 H 8.228382 8.801423 10.084955 7.368909 5.484656 42 H 11.092367 12.211534 13.888588 11.603285 9.530786 43 H 9.706780 11.113017 13.084229 11.548845 9.251606 44 H 5.989932 6.998890 8.949974 8.253214 6.082767 45 H 4.825334 5.436111 7.239907 6.608165 4.563701 46 H 5.823786 6.904097 8.479645 6.379537 4.038266 47 H 5.396357 7.008869 8.906680 7.545620 5.147064 48 H 6.716055 8.127221 9.938994 8.087281 5.699829 41 42 43 44 45 41 H 0.000000 42 H 4.287202 0.000000 43 H 4.950669 2.521021 0.000000 44 H 4.460343 5.965992 4.524049 0.000000 45 H 4.538985 7.172986 6.080345 1.773381 0.000000 46 H 3.519692 6.445744 6.091433 4.761727 4.401808 47 H 4.914033 6.919660 6.016940 4.919007 4.847763 48 H 3.562633 5.182816 4.587406 4.429209 4.751708 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773581 1.771994 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327642 0.0729502 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5811989544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5387483815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000033 -0.000011 0.000017 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 5.22D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3659 3565. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3659 3565. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000001488 -0.000001814 -0.000000707 2 9 -0.000002233 -0.000000031 0.000001294 3 9 0.000003468 0.000000471 -0.000001531 4 8 0.000000176 0.000002470 -0.000003336 5 7 -0.000001198 -0.000003031 -0.000001244 6 7 0.000001658 -0.000000773 0.000005336 7 7 0.000003364 0.000002547 0.000002020 8 7 -0.000005990 0.000003195 -0.000001955 9 7 -0.000001191 -0.000000449 -0.000003686 10 6 -0.000003475 -0.000001988 -0.000006766 11 6 -0.000001731 -0.000002262 0.000002858 12 6 0.000003383 0.000000941 -0.000000925 13 6 -0.000002916 -0.000000027 0.000006815 14 6 0.000003155 0.000001094 -0.000003162 15 6 -0.000001954 0.000001587 -0.000000621 16 6 0.000002859 0.000002106 0.000003418 17 6 -0.000001523 0.000002112 0.000000028 18 6 0.000000779 -0.000006131 -0.000000476 19 6 0.000000733 -0.000004762 0.000002018 20 6 0.000000861 -0.000000975 0.000002437 21 6 0.000001186 -0.000002113 -0.000005198 22 6 0.000003032 -0.000002307 -0.000002350 23 6 -0.000000360 -0.000000089 -0.000000438 24 6 -0.000001890 -0.000000510 0.000001841 25 6 -0.000001995 -0.000000170 0.000000511 26 6 -0.000000004 -0.000000864 -0.000000711 27 6 0.000001809 -0.000000768 -0.000003730 28 6 -0.000007520 0.000002943 0.000002877 29 6 0.000003003 -0.000000451 -0.000000729 30 6 0.000001777 0.000001118 -0.000000717 31 6 0.000000863 0.000002167 0.000001647 32 1 -0.000001206 -0.000000407 0.000000381 33 1 0.000001770 0.000000206 0.000000756 34 1 -0.000002269 -0.000000396 -0.000000673 35 1 0.000001042 0.000002059 0.000000096 36 1 0.000000938 0.000000447 0.000000302 37 1 -0.000000470 -0.000000315 -0.000000990 38 1 0.000001874 -0.000001657 -0.000001626 39 1 -0.000000840 -0.000000780 0.000000798 40 1 -0.000001221 -0.000000449 -0.000000441 41 1 -0.000001028 0.000000822 0.000000373 42 1 0.000000168 0.000001215 0.000001352 43 1 -0.000000258 0.000001924 0.000001688 44 1 0.000001919 0.000001633 0.000001643 45 1 -0.000000258 0.000001654 0.000002015 46 1 0.000000432 0.000000662 -0.000000980 47 1 -0.000000299 -0.000000512 -0.000000036 48 1 0.000000090 0.000000657 0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007520 RMS 0.000002199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006057 RMS 0.000001415 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 DE= 1.10D-09 DEPred=-8.09D-10 R=-1.36D+00 Trust test=-1.36D+00 RLast= 5.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00001 0.00206 0.00267 0.00422 0.00537 Eigenvalues --- 0.00690 0.00780 0.00883 0.00932 0.01518 Eigenvalues --- 0.01612 0.01733 0.01788 0.01858 0.01888 Eigenvalues --- 0.01963 0.02026 0.02111 0.02137 0.02154 Eigenvalues --- 0.02170 0.02215 0.02236 0.02283 0.02315 Eigenvalues --- 0.02357 0.02443 0.02537 0.02572 0.02755 Eigenvalues --- 0.02985 0.03286 0.03452 0.04127 0.04259 Eigenvalues --- 0.04516 0.04799 0.05027 0.05269 0.05403 Eigenvalues --- 0.05507 0.05791 0.06242 0.06383 0.06995 Eigenvalues --- 0.07852 0.08008 0.08062 0.09042 0.10885 Eigenvalues --- 0.12340 0.12420 0.12986 0.13279 0.13983 Eigenvalues --- 0.14401 0.14928 0.15106 0.15169 0.15451 Eigenvalues --- 0.15572 0.15777 0.15795 0.16045 0.16164 Eigenvalues --- 0.17434 0.17816 0.18608 0.19218 0.19676 Eigenvalues --- 0.20080 0.20972 0.21370 0.21659 0.21984 Eigenvalues --- 0.22193 0.22596 0.22842 0.23507 0.23622 Eigenvalues --- 0.24096 0.24465 0.25034 0.26271 0.26689 Eigenvalues --- 0.27863 0.28369 0.29071 0.29816 0.31404 Eigenvalues --- 0.32111 0.32402 0.32964 0.33944 0.34118 Eigenvalues --- 0.34413 0.34521 0.34881 0.35059 0.35304 Eigenvalues --- 0.35344 0.35443 0.35519 0.35645 0.35774 Eigenvalues --- 0.35857 0.36228 0.36516 0.36754 0.36907 Eigenvalues --- 0.37457 0.37900 0.38058 0.39397 0.40923 Eigenvalues --- 0.41334 0.42463 0.43805 0.44289 0.45071 Eigenvalues --- 0.45659 0.46451 0.46992 0.47558 0.47905 Eigenvalues --- 0.48347 0.49286 0.49909 0.50493 0.51437 Eigenvalues --- 0.51683 0.52841 0.52970 0.54477 0.57604 Eigenvalues --- 0.61084 0.64832 1.28360 Eigenvalue 1 is 1.37D-05 Eigenvector: D30 D31 D18 D19 D33 1 -0.25795 -0.25606 -0.25475 -0.25131 -0.23859 D34 D17 D32 D15 D16 1 -0.23670 -0.23382 -0.22824 -0.22274 -0.21931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 180 179 178 177 176 RFO step: Lambda=-1.03392333D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01889 0.06688 0.63801 0.05092 0.22531 Iteration 1 RMS(Cart)= 0.00016767 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 3.27890 0.00000 0.00000 0.00000 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56251 0.00000 0.00001 0.00000 0.00000 2.56252 R4 2.53650 0.00000 0.00001 0.00000 0.00001 2.53651 R5 2.64963 0.00000 -0.00001 0.00000 -0.00001 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00000 0.00000 0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 -0.00001 2.54331 R9 2.73143 -0.00001 -0.00001 -0.00001 -0.00002 2.73140 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 -0.00001 0.00000 -0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04205 R18 2.93602 0.00000 0.00000 0.00000 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95603 0.00000 -0.00002 -0.00001 -0.00002 2.95600 R22 2.88412 0.00000 0.00001 0.00000 0.00002 2.88414 R23 2.90150 0.00000 0.00000 -0.00001 0.00000 2.90150 R24 2.84635 0.00000 0.00001 0.00000 0.00001 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64507 0.00000 -0.00001 0.00000 -0.00001 2.64505 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64416 0.00000 -0.00001 0.00000 -0.00002 2.64414 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64307 0.00000 -0.00001 0.00000 -0.00001 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04849 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00001 0.00001 2.63339 R44 2.63562 0.00000 0.00000 0.00000 0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 -0.00001 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 -0.00001 0.00000 -0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86625 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0.00000 0.00003 -0.00001 0.00002 3.13226 D122 0.00123 0.00000 0.00001 -0.00001 0.00000 0.00123 D123 -0.00870 0.00000 0.00004 -0.00001 0.00003 -0.00867 D124 -3.13971 0.00000 0.00002 -0.00001 0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000751 0.000006 NO RMS Displacement 0.000168 0.000004 NO Predicted change in Energy=-2.145145D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989257 7.925992 6.668478 2 9 0 -2.028219 10.802487 2.837158 3 9 0 2.391074 9.503597 -0.018407 4 8 0 1.075272 8.397873 4.446869 5 7 0 1.120132 11.155964 5.091932 6 7 0 2.129573 10.893160 5.951969 7 7 0 2.734399 12.506883 4.486116 8 7 0 -0.506302 7.357951 6.483776 9 7 0 3.780779 4.283895 11.991825 10 6 0 3.069014 11.727785 5.548737 11 6 0 1.502307 12.112964 4.226234 12 6 0 -0.106810 10.393225 5.136787 13 6 0 -0.065902 9.168257 4.181975 14 6 0 -1.361401 8.310749 4.364293 15 6 0 -1.360441 7.093195 3.428859 16 6 0 -1.492534 7.854227 5.793666 17 6 0 -2.205971 7.240279 8.036249 18 6 0 -0.887157 7.011859 7.763650 19 6 0 2.993757 4.748881 11.278636 20 6 0 0.112554 6.436742 8.682787 21 6 0 -0.104839 6.412722 10.065296 22 6 0 0.834244 5.857751 10.919662 23 6 0 2.016782 5.323125 10.396598 24 6 0 2.249667 5.351329 9.017766 25 6 0 1.301628 5.905114 8.171559 26 6 0 0.050650 9.656811 2.740767 27 6 0 1.176440 9.341538 1.982397 28 6 0 1.295279 9.822145 0.688296 29 6 0 0.326970 10.619335 0.100290 30 6 0 -0.801748 10.940725 0.845832 31 6 0 -0.918487 10.458422 2.137932 32 1 0 4.028642 11.781145 6.042529 33 1 0 0.858629 12.484858 3.441964 34 1 0 0.938862 7.978480 5.313599 35 1 0 -2.220491 8.942503 4.126697 36 1 0 -2.753852 7.027500 8.941925 37 1 0 -1.005972 6.847036 10.484553 38 1 0 0.661466 5.844385 11.989681 39 1 0 3.168014 4.938860 8.615791 40 1 0 1.476361 5.924372 7.102328 41 1 0 1.956667 8.728815 2.413378 42 1 0 0.456137 10.978478 -0.913413 43 1 0 -1.591085 11.560653 0.437714 44 1 0 -0.943697 11.046190 4.885489 45 1 0 -0.221645 10.056473 6.167666 46 1 0 -0.473915 6.482380 3.610623 47 1 0 -2.250537 6.482245 3.596819 48 1 0 -1.354401 7.413655 2.384636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886392 0.000000 3 F 8.726467 5.419549 0.000000 4 O 4.656030 4.243230 4.784626 0.000000 5 N 5.459422 3.888582 5.519164 2.832875 0.000000 6 N 5.959857 5.195913 6.135524 3.098924 1.351925 7 N 7.649019 5.320391 5.424788 4.431501 2.190400 8 N 2.553792 5.242031 7.434848 2.780612 4.359750 9 N 9.350737 12.650867 13.168987 9.009491 10.095192 10 C 7.239482 5.847275 6.033217 4.034530 2.081776 11 C 6.608285 4.013913 5.061193 3.746056 1.345860 12 C 4.091676 3.024501 5.797144 2.419655 1.445396 13 C 4.033847 2.886162 4.877744 1.402119 2.487102 14 C 2.847318 2.997590 5.891690 2.439628 3.844829 15 C 3.720446 3.815087 5.636271 2.944695 5.042335 16 C 1.735115 4.209530 7.182132 2.950092 4.268480 17 C 1.718876 6.304877 9.546356 4.999023 5.921533 18 C 2.540446 6.319906 8.804315 4.095509 5.323617 19 C 8.194147 11.537978 12.271663 7.979271 9.101455 20 C 3.987047 7.603554 9.503054 4.766116 6.015024 21 C 4.706190 8.672681 10.838088 6.074553 6.980920 22 C 6.080242 9.898030 11.634314 6.957540 7.881322 23 C 6.762709 10.174998 11.228926 6.763120 7.935079 24 C 6.292405 9.285222 9.945539 5.617270 7.098015 25 C 4.975429 7.970444 9.011743 4.487583 6.090030 26 C 5.259627 2.375619 3.621339 2.354901 2.986508 27 C 6.427764 3.624200 2.346234 2.640902 3.600628 28 C 7.597053 4.077293 1.342263 4.025398 4.604537 29 C 7.835340 3.615371 2.349359 4.938381 5.082673 30 C 6.912092 2.342801 3.606433 4.791323 4.665759 31 C 5.588125 1.356025 4.063826 3.681322 3.656316 32 H 8.031496 6.922265 6.678607 4.766031 3.123127 33 H 6.782321 3.395594 4.817725 4.214287 2.134651 34 H 4.155547 4.786580 5.732817 0.972481 3.190360 35 H 2.843404 2.271435 6.226013 3.355769 4.121996 36 H 2.455863 7.214239 10.624917 6.061818 6.846489 37 H 4.433960 8.670250 11.353828 6.571933 7.222710 38 H 6.780566 10.751087 12.671841 7.974054 8.717923 39 H 7.115264 9.735274 9.797440 5.807258 7.433962 40 H 4.912887 7.366802 8.021995 3.651101 5.615884 41 H 6.573627 4.512098 2.588932 2.240863 3.710188 42 H 8.869806 4.502197 2.592352 5.981260 6.044547 43 H 7.347657 2.554062 4.505232 5.760726 5.401501 44 H 4.135093 2.330502 6.127682 3.358900 2.077032 45 H 3.528375 3.861675 6.737913 2.719207 2.041189 46 H 4.214432 4.655903 5.523203 2.601615 5.155351 47 H 3.473500 4.392152 6.613848 3.931060 5.953186 48 H 4.613734 3.484679 4.916407 3.335387 5.240004 6 7 8 9 10 6 N 0.000000 7 N 2.262441 0.000000 8 N 4.441662 6.403459 0.000000 9 N 9.104324 11.182491 7.626761 0.000000 10 C 1.319752 1.359457 5.722992 9.870739 0.000000 11 C 2.204438 1.319379 5.633929 11.260114 2.086132 12 C 2.432255 3.600471 3.344677 9.971399 3.469382 13 C 3.305795 4.368136 2.961326 9.982370 4.271642 14 C 4.623468 5.864977 2.476132 10.041754 5.719058 15 C 5.743345 6.869754 3.183107 10.375388 6.752287 16 C 4.730733 6.420580 1.301997 8.886634 5.989337 17 C 6.040257 8.046603 2.304972 7.760668 7.358729 18 C 5.239022 7.352087 1.379459 6.863591 6.541948 19 C 8.177552 10.314659 6.484469 1.159420 9.030089 20 C 5.602267 7.831522 2.463180 5.388910 6.823347 21 C 6.479689 8.736550 3.725844 4.831299 7.663063 22 C 7.191050 9.445214 4.870806 3.508365 8.264281 23 C 7.126903 9.330335 5.081009 2.595463 8.101150 24 C 6.334463 8.483677 4.247705 3.511232 7.305114 25 C 5.522017 7.695367 2.868441 4.834146 6.626187 26 C 4.020236 4.286218 4.427762 11.329791 4.613475 27 C 4.367322 4.326113 5.198909 11.513079 4.689861 28 C 5.435934 4.868503 6.550232 12.830421 5.513755 29 C 6.129152 5.347337 7.216638 13.909536 6.199439 30 C 5.887915 5.311200 6.686552 13.767574 6.141627 31 C 4.901688 4.801431 5.354361 12.542213 5.398615 32 H 2.098376 2.150391 6.350202 9.574149 1.080539 33 H 3.232480 2.146916 6.115623 12.202249 3.146021 34 H 3.212580 4.941165 1.960324 8.144025 4.318579 35 H 5.104874 6.114320 3.317390 10.935178 6.144824 36 H 6.908763 8.944203 3.347114 7.715612 8.216579 37 H 6.837184 9.055688 4.064101 5.635117 8.049193 38 H 8.006212 10.246434 5.828340 3.487871 9.049665 39 H 6.605149 8.632335 4.888567 3.493145 7.450243 40 H 5.141874 7.194211 2.523630 5.648777 6.215287 41 H 4.151615 4.378916 4.951124 10.715939 4.479019 42 H 7.066904 6.056518 8.291737 14.913612 7.010561 43 H 6.685496 5.999560 7.442737 14.673296 6.918600 44 H 3.256653 3.977627 4.043383 10.888035 4.123872 45 H 2.504955 4.191696 2.731845 9.124850 3.742298 46 H 5.631610 6.881453 3.003778 9.652995 6.619887 47 H 6.647426 7.869987 3.484788 10.568143 7.721613 48 H 6.080370 6.861157 4.186326 11.334176 6.941892 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.336546 1.553669 0.000000 14 C 4.762008 2.550971 1.564249 0.000000 15 C 5.833456 3.921582 2.559081 1.535408 0.000000 16 C 5.437164 2.966181 2.521805 1.506226 2.487756 17 C 7.211838 4.770160 4.811697 3.916946 4.686640 18 C 6.651626 4.352354 4.260623 3.669830 4.361309 19 C 10.304878 8.899126 8.902527 8.914171 9.277599 20 C 7.349271 5.317518 5.267859 4.932935 5.495854 21 C 8.316869 6.335187 6.496765 6.138639 6.788363 22 C 9.185640 7.409302 7.560830 7.335593 7.902854 23 C 9.189124 7.607968 7.598958 7.531715 7.942807 24 C 8.320880 6.784961 6.581464 6.591873 6.877707 25 C 7.358211 5.597917 5.332450 5.232025 5.566987 26 C 3.216614 2.511576 1.526221 2.538032 3.006123 27 C 3.580754 3.564120 2.532110 3.629957 3.685521 28 C 4.219919 4.699049 3.806071 4.780713 4.691557 29 C 4.542659 5.060197 4.349727 5.134383 5.134238 30 C 4.255576 4.381209 3.848761 4.428267 4.667725 31 C 3.599828 3.107444 2.563111 3.124957 3.631332 32 H 3.129121 4.455183 5.201360 6.626665 7.605943 33 H 1.080604 2.859970 3.521679 4.816888 5.830479 34 H 4.312052 2.637363 1.925018 2.510537 3.102059 35 H 4.890905 2.755454 2.167089 1.092520 2.155599 36 H 8.137234 5.728351 5.870693 4.953823 5.686810 37 H 8.555000 6.479394 6.781909 6.302886 7.068880 38 H 10.013651 8.261013 8.516893 8.265681 8.884554 39 H 8.573830 7.251071 6.928545 7.068273 7.214730 40 H 6.824314 5.132293 4.629236 4.609179 4.786227 41 H 3.865922 3.800678 2.722468 3.871747 3.835318 42 H 5.366330 6.104453 5.432531 6.186630 6.103335 43 H 4.922094 5.064312 4.697790 5.102220 5.381295 44 H 2.748738 1.090823 2.189084 2.815805 4.233393 45 H 3.312148 1.090550 2.180861 2.756583 4.192724 46 H 5.998992 4.214101 2.776121 2.167621 1.091815 47 H 6.795955 4.718351 3.511367 2.173248 1.092585 48 H 5.799635 4.243661 2.822992 2.173446 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432098 0.000000 18 C 2.226409 1.365927 0.000000 19 C 7.736593 6.614931 5.704182 0.000000 20 C 3.596191 2.537566 1.474787 4.229496 0.000000 21 C 4.717038 3.035892 2.503709 3.720465 1.399702 22 C 5.972909 4.412297 3.775659 2.453966 2.420677 23 C 6.317338 5.203689 4.268150 1.436045 2.793453 24 C 5.537452 4.938038 3.764283 2.455229 2.420244 25 C 4.154606 3.755560 2.486374 3.722110 1.399243 26 C 3.866642 6.242924 5.753660 10.278368 6.758719 27 C 4.884802 7.246042 6.565723 10.526880 7.380036 28 C 6.140799 8.539157 7.919682 11.864997 8.761946 29 C 6.585663 8.989619 8.556581 12.904627 9.549834 30 C 5.872369 8.207755 7.956097 12.711734 9.085135 31 C 4.525015 6.841360 6.597612 11.465469 7.750619 32 H 6.779823 7.966480 7.062113 8.828395 7.132276 33 H 5.700984 7.616091 7.188773 11.216842 8.037573 34 H 2.481449 4.224659 3.204910 7.087634 3.796205 35 H 2.119683 4.264080 4.328117 9.794135 5.699114 36 H 3.490836 1.079675 2.207516 6.609640 2.938100 37 H 4.822405 2.754784 2.728479 4.585918 2.160046 38 H 6.860742 5.079404 4.649792 2.673068 3.404076 39 H 6.179357 5.874702 4.633345 2.675295 3.403524 40 H 3.775086 4.020373 2.684436 4.596283 2.149499 41 H 4.907978 7.152621 6.297673 9.772831 6.925305 42 H 7.651351 10.057703 9.634828 13.924562 10.622263 43 H 6.514103 8.762503 8.651958 13.599508 9.855866 44 H 3.363723 5.099566 4.956090 9.799590 6.064829 45 H 2.570004 3.919196 3.501392 8.039363 4.420405 46 H 2.772224 4.812545 4.206988 8.592333 5.106161 47 H 2.698712 4.503903 4.416082 9.461368 5.608329 48 H 3.440156 5.718038 5.414198 10.252352 6.540109 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407958 1.399221 0.000000 24 C 2.787036 2.424273 1.398646 0.000000 25 C 2.412894 2.787968 2.408518 1.386189 0.000000 26 C 8.012304 9.052138 9.014337 7.922977 6.718160 27 C 8.692117 9.598364 9.362297 8.159044 7.080283 28 C 10.075347 10.982251 10.724407 9.501533 8.446443 29 C 10.825128 11.831688 11.701251 10.534231 9.397831 30 C 10.294999 11.401542 11.433227 10.360163 9.134979 31 C 8.937159 10.067623 10.158379 9.135191 7.878210 32 H 7.879612 8.311271 8.044348 7.304747 6.818880 33 H 9.037014 9.991753 10.049810 9.160338 8.115316 34 H 5.110727 5.994696 5.835212 4.726625 3.549419 35 H 6.792844 8.061730 8.388448 7.536670 6.163763 36 H 2.942310 4.260774 5.270667 5.277358 4.277866 37 H 1.084640 2.134103 3.386308 3.871406 3.400320 38 H 2.147903 1.083961 2.155576 3.405549 3.871893 39 H 3.871034 3.405682 2.155057 1.084010 2.148112 40 H 3.393798 3.871537 3.392016 2.143661 1.083586 41 H 8.256267 9.047637 8.679525 7.423692 6.446628 42 H 11.903481 12.899088 12.741075 11.554647 10.439855 43 H 11.018187 12.176886 12.292390 11.266072 10.008260 44 H 7.000221 8.154276 8.478811 7.726883 6.501569 45 H 5.336860 6.428502 6.730454 6.030658 4.854867 46 H 6.465591 7.451409 7.320991 6.159088 4.928278 47 H 6.815428 7.970565 8.111140 7.135648 5.820585 48 H 7.845751 8.947495 8.940175 7.825656 6.543597 26 27 28 29 30 26 C 0.000000 27 C 1.393529 0.000000 28 C 2.406049 1.385570 0.000000 29 C 2.823991 2.428310 1.385238 0.000000 30 C 2.442498 2.786110 2.381924 1.390370 0.000000 31 C 1.394711 2.379147 2.721590 2.393541 1.384112 32 H 5.589173 5.529143 6.322719 7.096646 7.144553 33 H 3.023634 3.480202 3.855307 3.863887 3.446898 34 H 3.197684 3.607115 4.991950 5.875979 5.636095 35 H 2.754836 4.036879 4.995699 5.051067 4.095094 36 H 7.296086 8.320877 9.608741 10.028323 9.201672 37 H 8.305270 9.125356 10.493507 11.128338 10.474013 38 H 10.022480 10.613247 11.997733 12.816772 12.340950 39 H 8.154319 8.206818 9.497305 10.623233 10.590262 40 H 5.914978 6.162846 7.507679 8.508367 8.336505 41 H 2.145055 1.081633 2.146792 3.402992 3.867635 42 H 3.906949 3.403545 2.146330 1.083171 2.163017 43 H 3.409394 3.869071 3.378801 2.163070 1.083478 44 H 2.742068 3.978538 4.911999 4.969400 4.043526 45 H 3.460854 4.470151 5.690296 6.118075 5.425895 46 H 3.332990 3.680974 4.777455 5.484364 5.256271 47 H 4.013248 4.746165 5.673381 5.998731 5.435528 48 H 2.670720 3.206819 3.962222 4.280378 3.887618 31 32 33 34 35 31 C 0.000000 32 H 6.439687 0.000000 33 H 2.994176 4.160184 0.000000 34 H 4.436747 4.953619 4.880256 0.000000 35 H 2.819293 7.126007 4.743218 3.509928 0.000000 36 H 7.837992 8.775299 8.548822 5.263578 5.209427 37 H 9.094826 8.332128 9.211940 5.639265 6.803556 38 H 10.992841 9.052713 10.825813 7.014369 8.929196 39 H 9.440748 7.360654 9.436304 5.011275 8.075712 40 H 7.137096 6.476041 7.537894 2.776295 5.624075 41 H 3.366589 5.174991 4.046176 3.163893 4.519931 42 H 3.386850 7.860801 4.626066 6.928830 6.059062 43 H 2.134957 7.940019 3.985070 6.557962 4.567215 44 H 2.809836 5.157816 2.720646 3.624659 2.575163 45 H 4.109247 4.588584 3.807033 2.528688 3.066247 46 H 4.263258 7.366417 6.150924 2.671026 3.060893 47 H 4.439898 8.572511 6.761824 3.918970 2.516852 48 H 3.085692 7.837877 5.633166 3.762567 2.474321 36 37 38 39 40 36 H 0.000000 37 H 2.338238 0.000000 38 H 4.727894 2.459892 0.000000 39 H 6.287868 4.955357 4.299523 0.000000 40 H 4.742965 4.295665 4.955469 2.474569 0.000000 41 H 8.228329 8.801261 10.084794 7.368925 5.484692 42 H 11.092427 12.211478 13.888516 11.603318 9.530841 43 H 9.706859 11.113034 13.084252 11.548944 9.251701 44 H 5.990092 6.999020 8.950132 8.253532 6.083098 45 H 4.825273 5.436099 7.239988 6.608560 4.564108 46 H 5.823921 6.904127 8.479667 6.379484 4.038187 47 H 5.396368 7.008773 8.906558 7.545384 5.146804 48 H 6.716071 8.127184 9.938974 8.087282 5.699806 41 42 43 44 45 41 H 0.000000 42 H 4.287203 0.000000 43 H 4.950667 2.521029 0.000000 44 H 4.460233 5.965852 4.523991 0.000000 45 H 4.538987 7.172946 6.080319 1.773380 0.000000 46 H 3.519602 6.445679 6.091328 4.761758 4.401846 47 H 4.914080 6.919854 6.017063 4.919156 4.847759 48 H 3.562815 5.182966 4.587387 4.429250 4.751730 46 47 48 46 H 0.000000 47 H 1.776676 0.000000 48 H 1.773576 1.771996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327656 0.0729508 0.0654673 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5868912004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5444403468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000041 0.000052 -0.000059 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3635 725. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3635 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000001255 -0.000001582 -0.000001226 2 9 0.000001012 0.000001110 0.000001266 3 9 -0.000000730 -0.000000048 -0.000000309 4 8 0.000000857 -0.000002681 0.000001254 5 7 0.000000967 0.000002846 -0.000000662 6 7 -0.000001589 0.000001335 -0.000001146 7 7 0.000000065 0.000002255 0.000002613 8 7 0.000000094 -0.000001186 -0.000001150 9 7 0.000000604 -0.000000470 -0.000000973 10 6 0.000004950 -0.000000845 -0.000000027 11 6 0.000001225 -0.000002563 -0.000001762 12 6 -0.000001127 0.000000683 0.000001989 13 6 0.000000620 -0.000001262 -0.000001985 14 6 -0.000000006 0.000000365 0.000001499 15 6 -0.000000823 0.000000399 -0.000001660 16 6 0.000000664 0.000004490 0.000000058 17 6 -0.000000116 0.000001473 0.000001205 18 6 -0.000000514 -0.000001786 0.000000278 19 6 -0.000000240 -0.000005270 -0.000001350 20 6 0.000000927 -0.000001412 -0.000001209 21 6 -0.000000160 -0.000001468 0.000000620 22 6 -0.000002277 -0.000001113 -0.000000523 23 6 0.000000685 -0.000000488 0.000000607 24 6 0.000001110 -0.000001608 -0.000001908 25 6 -0.000001959 -0.000000087 -0.000001270 26 6 -0.000000558 0.000001196 -0.000001669 27 6 -0.000003059 0.000001504 0.000001369 28 6 -0.000000232 0.000001939 0.000000161 29 6 0.000001165 0.000000162 0.000000037 30 6 -0.000000820 0.000001826 0.000001559 31 6 0.000002774 -0.000000664 0.000001695 32 1 0.000000935 -0.000000884 0.000000578 33 1 0.000000474 0.000000477 0.000002633 34 1 0.000000194 0.000000451 0.000001156 35 1 0.000000020 0.000000538 0.000000324 36 1 0.000000026 -0.000000025 -0.000000579 37 1 0.000000239 -0.000000131 0.000000248 38 1 0.000000200 -0.000001079 -0.000000107 39 1 0.000000250 -0.000000917 -0.000001396 40 1 0.000000220 -0.000000606 -0.000000902 41 1 -0.000000293 0.000001157 -0.000000242 42 1 0.000000198 0.000001689 0.000000647 43 1 -0.000000258 0.000001767 0.000000338 44 1 -0.000000631 -0.000000483 0.000000852 45 1 -0.000001757 -0.000001211 0.000000174 46 1 -0.000001131 0.000001212 -0.000000293 47 1 -0.000000584 0.000000465 -0.000000142 48 1 -0.000000361 0.000000530 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005270 RMS 0.000001359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005087 RMS 0.000000923 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 DE= -2.84D-10 DEPred=-2.15D-09 R= 1.32D-01 Trust test= 1.32D-01 RLast= 8.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00032 0.00224 0.00276 0.00390 0.00493 Eigenvalues --- 0.00711 0.00790 0.00889 0.00919 0.01475 Eigenvalues --- 0.01537 0.01730 0.01772 0.01858 0.01899 Eigenvalues --- 0.01917 0.01989 0.02065 0.02133 0.02163 Eigenvalues --- 0.02167 0.02175 0.02242 0.02303 0.02318 Eigenvalues --- 0.02392 0.02445 0.02540 0.02570 0.02806 Eigenvalues --- 0.02928 0.03009 0.03346 0.03744 0.04265 Eigenvalues --- 0.04381 0.04681 0.05076 0.05289 0.05408 Eigenvalues --- 0.05535 0.05801 0.06310 0.06579 0.07039 Eigenvalues --- 0.07815 0.07996 0.08094 0.08881 0.10976 Eigenvalues --- 0.11990 0.12378 0.12981 0.13260 0.13603 Eigenvalues --- 0.14400 0.14893 0.15122 0.15215 0.15446 Eigenvalues --- 0.15572 0.15734 0.15828 0.16061 0.16161 Eigenvalues --- 0.17320 0.17624 0.18226 0.18952 0.19639 Eigenvalues --- 0.20357 0.20498 0.21200 0.21591 0.21860 Eigenvalues --- 0.22224 0.22469 0.22715 0.23083 0.23597 Eigenvalues --- 0.24199 0.24492 0.25020 0.26339 0.26758 Eigenvalues --- 0.26861 0.28022 0.28760 0.29739 0.31345 Eigenvalues --- 0.31649 0.32201 0.32754 0.33964 0.34142 Eigenvalues --- 0.34345 0.34526 0.34914 0.35010 0.35093 Eigenvalues --- 0.35322 0.35439 0.35497 0.35562 0.35642 Eigenvalues --- 0.35845 0.36094 0.36605 0.36738 0.36946 Eigenvalues --- 0.37464 0.37769 0.38148 0.39323 0.40333 Eigenvalues --- 0.41559 0.42556 0.42945 0.44278 0.44565 Eigenvalues --- 0.45180 0.46461 0.46723 0.47443 0.47889 Eigenvalues --- 0.48525 0.48804 0.49532 0.50380 0.51378 Eigenvalues --- 0.51949 0.52681 0.52958 0.54442 0.57628 Eigenvalues --- 0.61153 0.65021 1.28362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 181 180 179 178 177 RFO step: Lambda=-5.45880808D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04496 0.02988 0.29021 0.61241 0.02253 Iteration 1 RMS(Cart)= 0.00014578 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 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00001 0.00001 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00001 -0.00002 -0.00001 2.64961 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55476 R8 2.54331 0.00000 0.00000 0.00001 0.00001 2.54332 R9 2.73140 0.00001 0.00001 0.00001 0.00002 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 -0.00001 -0.00001 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00001 0.00001 2.60681 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04205 0.00000 0.00000 -0.00001 -0.00001 2.04204 R18 2.93601 0.00000 0.00000 0.00002 0.00003 2.93603 R19 2.06136 0.00000 0.00000 -0.00001 -0.00001 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00001 0.00000 0.00001 2.95601 R22 2.88414 0.00000 -0.00001 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00001 2.90151 R24 2.84635 0.00000 0.00000 -0.00001 -0.00001 2.84635 R25 2.06456 0.00000 0.00000 -0.00001 -0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00001 0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00001 0.00002 2.78696 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64505 0.00000 0.00000 0.00001 0.00001 2.64507 R34 2.64419 0.00000 0.00000 0.00001 0.00001 2.64420 R35 2.61835 0.00000 0.00000 0.00000 -0.00001 2.61835 R36 2.04967 0.00000 0.00000 0.00001 0.00000 2.04968 R37 2.64414 0.00000 0.00001 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63339 0.00000 -0.00001 -0.00001 -0.00002 2.63337 R44 2.63562 0.00000 -0.00001 -0.00001 -0.00001 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61560 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00001 0.00001 1.56241 A2 1.86624 0.00000 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0.00000 0.00000 2.09619 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00001 2.08381 A65 2.09345 0.00000 -0.00001 0.00000 -0.00001 2.09345 A66 2.09806 0.00000 0.00001 0.00000 0.00001 2.09807 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00001 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 -0.00001 -0.00001 2.10223 A72 2.07082 0.00000 0.00000 0.00001 0.00001 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11999 A78 2.08116 0.00000 0.00000 -0.00001 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0.00000 0.00001 0.00728 D86 3.13879 0.00000 -0.00001 0.00000 -0.00001 3.13877 D87 -3.11430 0.00000 0.00002 0.00001 0.00003 -3.11427 D88 0.01722 0.00000 0.00001 0.00000 0.00001 0.01723 D89 3.13986 0.00000 -0.00001 -0.00001 -0.00002 3.13984 D90 0.00181 0.00000 0.00000 -0.00001 -0.00001 0.00180 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12975 0.00000 0.00001 0.00000 0.00001 -3.12974 D93 3.13978 0.00000 0.00001 0.00001 0.00002 3.13980 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00056 D95 -0.00536 0.00000 -0.00001 0.00001 0.00000 -0.00535 D96 3.13860 0.00000 -0.00001 0.00000 -0.00001 3.13859 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13636 0.00000 0.00000 -0.00001 -0.00001 -3.13637 D99 3.13909 0.00000 0.00001 0.00001 0.00002 3.13911 D100 0.00286 0.00000 0.00001 0.00000 0.00001 0.00286 D101 -3.10714 0.00000 -0.00003 0.00000 -0.00002 -3.10716 D102 0.02517 0.00000 -0.00002 0.00000 -0.00002 0.02516 D103 0.00086 0.00000 -0.00001 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02555 0.00000 0.00002 -0.00001 0.00001 -0.02555 D106 3.10528 0.00000 0.00001 0.00000 0.00001 3.10529 D107 -3.13268 0.00000 0.00000 -0.00001 -0.00001 -3.13269 D108 -0.00184 0.00000 -0.00001 0.00000 -0.00001 -0.00185 D109 3.14045 0.00000 0.00002 0.00000 0.00002 3.14048 D110 0.00071 0.00000 0.00002 -0.00001 0.00001 0.00072 D111 0.00822 0.00000 0.00002 0.00000 0.00002 0.00824 D112 -3.13152 0.00000 0.00001 -0.00001 0.00001 -3.13152 D113 -3.14109 0.00000 -0.00002 0.00000 -0.00002 -3.14110 D114 -0.00085 0.00000 -0.00002 -0.00001 -0.00003 -0.00087 D115 -0.00135 0.00000 -0.00001 0.00001 0.00000 -0.00135 D116 3.13889 0.00000 -0.00001 0.00000 -0.00001 3.13888 D117 0.00039 0.00000 -0.00001 -0.00001 -0.00001 0.00038 D118 3.14130 0.00000 0.00000 0.00001 0.00000 3.14131 D119 -3.13983 0.00000 0.00000 0.00001 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00002 0.00002 0.00109 D121 3.13226 0.00000 0.00001 0.00001 0.00002 3.13228 D122 0.00123 0.00000 0.00001 0.00000 0.00002 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00001 -0.00866 D124 -3.13970 0.00000 0.00001 -0.00001 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000842 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-1.729521D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989302 7.925796 6.668401 2 9 0 -2.028068 10.802623 2.837277 3 9 0 2.391004 9.503417 -0.018467 4 8 0 1.075296 8.397802 4.446888 5 7 0 1.120174 11.156027 5.091879 6 7 0 2.129767 10.893212 5.951733 7 7 0 2.734252 12.507123 4.485946 8 7 0 -0.506302 7.357939 6.483788 9 7 0 3.780789 4.284064 11.991952 10 6 0 3.069093 11.727934 5.548432 11 6 0 1.502159 12.113131 4.226205 12 6 0 -0.106717 10.393194 5.136850 13 6 0 -0.065844 9.168234 4.182003 14 6 0 -1.361384 8.310781 4.364311 15 6 0 -1.360498 7.093253 3.428835 16 6 0 -1.492525 7.854219 5.793668 17 6 0 -2.206029 7.240095 8.036190 18 6 0 -0.887191 7.011745 7.763629 19 6 0 2.993729 4.748929 11.278727 20 6 0 0.112518 6.436649 8.682796 21 6 0 -0.104894 6.412662 10.065309 22 6 0 0.834182 5.857728 10.919701 23 6 0 2.016741 5.323112 10.396665 24 6 0 2.249647 5.351280 9.017834 25 6 0 1.301613 5.905025 8.171597 26 6 0 0.050712 9.656807 2.740803 27 6 0 1.176441 9.341460 1.982393 28 6 0 1.295273 9.822064 0.688288 29 6 0 0.327007 10.619339 0.100324 30 6 0 -0.801658 10.940815 0.845916 31 6 0 -0.918380 10.458494 2.138012 32 1 0 4.028791 11.781314 6.042083 33 1 0 0.858323 12.485068 3.442092 34 1 0 0.938908 7.978459 5.313645 35 1 0 -2.220453 8.942573 4.126755 36 1 0 -2.753942 7.027243 8.941830 37 1 0 -1.006030 6.846993 10.484547 38 1 0 0.661395 5.844400 11.989719 39 1 0 3.168015 4.938828 8.615883 40 1 0 1.476372 5.924258 7.102368 41 1 0 1.956640 8.728677 2.413336 42 1 0 0.456171 10.978487 -0.913379 43 1 0 -1.590963 11.560808 0.437830 44 1 0 -0.943683 11.046096 4.885668 45 1 0 -0.221430 10.056378 6.167722 46 1 0 -0.473961 6.482434 3.610514 47 1 0 -2.250582 6.482297 3.596843 48 1 0 -1.354541 7.413742 2.384620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886473 0.000000 3 F 8.726442 5.419540 0.000000 4 O 4.656057 4.243215 4.784649 0.000000 5 N 5.459635 3.888387 5.519217 2.832990 0.000000 6 N 5.960205 5.195732 6.135394 3.098958 1.351923 7 N 7.649231 5.320068 5.424924 4.431724 2.190402 8 N 2.553788 5.242009 7.434835 2.780599 4.359852 9 N 9.350750 12.650791 13.169028 9.009469 10.095234 10 C 7.239802 5.847017 6.033128 4.034650 2.081778 11 C 6.608428 4.013609 5.061412 3.746276 1.345864 12 C 4.091821 3.024443 5.797206 2.419667 1.445406 13 C 4.033911 2.886147 4.877745 1.402115 2.487134 14 C 2.847308 2.997596 5.891650 2.439631 3.844855 15 C 3.720339 3.815104 5.636182 2.944719 5.042379 16 C 1.735115 4.209529 7.182100 2.950085 4.268564 17 C 1.718880 6.304917 9.546352 4.999047 5.921750 18 C 2.540449 6.319913 8.804318 4.095520 5.323799 19 C 8.194159 11.537926 12.271716 7.979266 9.101549 20 C 3.987058 7.603548 9.503081 4.766129 6.015197 21 C 4.706204 8.672646 10.838118 6.074560 6.981068 22 C 6.080253 9.897981 11.634356 6.957544 7.881451 23 C 6.762719 10.174962 11.228980 6.763127 7.935205 24 C 6.292420 9.285218 9.945599 5.617290 7.098163 25 C 4.975446 7.970459 9.011789 4.487608 6.090206 26 C 5.259669 2.375612 3.621335 2.354907 2.986464 27 C 6.427768 3.624184 2.346238 2.640919 3.600656 28 C 7.597051 4.077285 1.342261 4.025417 4.604534 29 C 7.835350 3.615368 2.349357 4.938398 5.082595 30 C 6.912125 2.342797 3.606433 4.791332 4.665614 31 C 5.588176 1.356026 4.063815 3.681317 3.656171 32 H 8.031869 6.922006 6.678430 4.766123 3.123127 33 H 6.782348 3.395243 4.818176 4.214550 2.134646 34 H 4.155595 4.786570 5.732844 0.972481 3.190451 35 H 2.843401 2.271465 6.225990 3.355774 4.121970 36 H 2.455865 7.214288 10.624916 6.061848 6.846734 37 H 4.433977 8.670197 11.353842 6.571930 7.222838 38 H 6.780576 10.751018 12.671877 7.974051 8.718031 39 H 7.115280 9.735279 9.797511 5.807280 7.434099 40 H 4.912914 7.366855 8.022046 3.651145 5.616080 41 H 6.573625 4.512082 2.588930 2.240888 3.710296 42 H 8.869814 4.502199 2.592350 5.981280 6.044464 43 H 7.347700 2.554066 4.505234 5.760737 5.401323 44 H 4.135090 2.330466 6.127849 3.358908 2.077045 45 H 3.528622 3.861695 6.737915 2.719125 2.041218 46 H 4.214370 4.655876 5.523030 2.601606 5.155404 47 H 3.473308 4.392229 6.613770 3.931056 5.953225 48 H 4.613613 3.484689 4.916368 3.335480 5.240054 6 7 8 9 10 6 N 0.000000 7 N 2.262441 0.000000 8 N 4.441857 6.403644 0.000000 9 N 9.104447 11.182757 7.626777 0.000000 10 C 1.319752 1.359459 5.723215 9.871001 0.000000 11 C 2.204436 1.319375 5.634043 11.260252 2.086131 12 C 2.432264 3.600483 3.344650 9.971288 3.469394 13 C 3.305782 4.368192 2.961314 9.982334 4.271653 14 C 4.623526 5.865007 2.476137 10.041777 5.719108 15 C 5.743401 6.869822 3.183150 10.375516 6.752350 16 C 4.730905 6.420692 1.301997 8.886651 5.989505 17 C 6.040642 8.046875 2.304976 7.760680 7.359114 18 C 5.239350 7.352362 1.379464 6.863599 6.542302 19 C 8.177745 10.314977 6.484488 1.159419 9.030419 20 C 5.602585 7.831838 2.463199 5.388909 6.823729 21 C 6.480011 8.736846 3.725851 4.831296 7.663451 22 C 7.191339 9.445523 4.870816 3.508366 8.264664 23 C 7.127146 9.330671 5.081030 2.595463 8.101515 24 C 6.334695 8.484039 4.247743 3.511228 7.305474 25 C 5.522287 7.695725 2.868487 4.834143 6.626557 26 C 4.020103 4.286165 4.427753 11.329766 4.613346 27 C 4.367199 4.326197 5.198898 11.513086 4.689779 28 C 5.435769 4.868512 6.550222 12.830435 5.513599 29 C 6.128942 5.347171 7.216629 13.909534 6.199185 30 C 5.887689 5.310913 6.686541 13.767544 6.141329 31 C 4.901494 4.801187 5.354346 12.542165 5.398368 32 H 2.098376 2.150393 6.350465 9.574507 1.080538 33 H 3.232471 2.146912 6.115681 12.202351 3.146017 34 H 3.212645 4.941371 1.960334 8.143993 4.318724 35 H 5.104894 6.114257 3.317376 10.935169 6.144811 36 H 6.909198 8.944510 3.347121 7.715632 8.217018 37 H 6.837508 9.055937 4.064095 5.635114 8.049562 38 H 8.006491 10.246717 5.828344 3.487875 9.050037 39 H 6.605327 8.632706 4.888612 3.493143 7.450571 40 H 5.142120 7.194584 2.523703 5.648770 6.215636 41 H 4.151558 4.379160 4.951119 10.715969 4.479054 42 H 7.066679 6.056327 8.291731 14.913616 7.010280 43 H 6.685255 5.999187 7.442729 14.673257 6.918259 44 H 3.256680 3.977636 4.043240 10.887836 4.123898 45 H 2.505009 4.191727 2.731779 9.124638 3.742347 46 H 5.631667 6.881562 3.003874 9.653198 6.619972 47 H 6.647491 7.870045 3.484784 10.568231 7.721681 48 H 6.080412 6.861219 4.186383 11.334342 6.941937 11 12 13 14 15 11 C 0.000000 12 C 2.525062 0.000000 13 C 3.336616 1.553682 0.000000 14 C 4.762018 2.550970 1.564252 0.000000 15 C 5.833505 3.921593 2.559089 1.535412 0.000000 16 C 5.437224 2.966187 2.521808 1.506223 2.487757 17 C 7.212013 4.770254 4.811743 3.916949 4.686599 18 C 6.651804 4.352391 4.260645 3.669839 4.361319 19 C 10.305062 8.899053 8.902512 8.914198 9.277712 20 C 7.349473 5.317523 5.267875 4.932958 5.495908 21 C 8.317036 6.335167 6.496767 6.138647 6.788411 22 C 9.185812 7.409258 7.560824 7.335605 7.902924 23 C 9.189327 7.607921 7.598956 7.531745 7.942908 24 C 8.321122 6.784938 6.581480 6.591924 6.877828 25 C 7.358459 5.597924 5.332479 5.232078 5.567092 26 C 3.216620 2.511591 1.526220 2.538027 3.006113 27 C 3.580915 3.564160 2.532107 3.629930 3.685470 28 C 4.220030 4.699092 3.806072 4.780685 4.691496 29 C 4.542608 5.060222 4.349729 5.134363 5.134193 30 C 4.255379 4.381203 3.848759 4.428259 4.667709 31 C 3.599637 3.107425 2.563102 3.124953 3.631328 32 H 3.129119 4.455193 5.201357 6.626726 7.606012 33 H 1.080600 2.859972 3.521781 4.816872 5.830524 34 H 4.312226 2.637334 1.925020 2.510580 3.102154 35 H 4.890825 2.755444 2.167099 1.092517 2.155597 36 H 8.137431 5.728465 5.870747 4.953824 5.686753 37 H 8.555119 6.479365 6.781900 6.302876 7.068901 38 H 10.013791 8.260953 8.516875 8.265683 8.884617 39 H 8.574087 7.251045 6.928564 7.068337 7.214876 40 H 6.824597 5.132331 4.629291 4.609263 4.786358 41 H 3.866210 3.800735 2.722469 3.871721 3.835265 42 H 5.366268 6.104480 5.432535 6.186612 6.103290 43 H 4.921814 5.064297 4.697791 5.102219 5.381290 44 H 2.748745 1.090819 2.189089 2.815712 4.233328 45 H 3.312172 1.090551 2.180845 2.756609 4.192742 46 H 5.999073 4.214097 2.776091 2.167622 1.091812 47 H 6.795988 4.718357 3.511375 2.173255 1.092586 48 H 5.799692 4.243698 2.823043 2.173454 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432107 0.000000 18 C 2.226419 1.365931 0.000000 19 C 7.736612 6.614940 5.704190 0.000000 20 C 3.596211 2.537575 1.474796 4.229495 0.000000 21 C 4.717046 3.035907 2.503720 3.720465 1.399709 22 C 5.972918 4.412307 3.775668 2.453972 2.420680 23 C 6.317359 5.203696 4.268159 1.436045 2.793452 24 C 5.537490 4.938046 3.764296 2.455223 2.420247 25 C 4.154650 3.755569 2.486389 3.722105 1.399248 26 C 3.866637 6.242956 5.753677 10.278363 6.758737 27 C 4.884781 7.246055 6.565733 10.526903 7.380059 28 C 6.140776 8.539166 7.919691 11.865026 8.761969 29 C 6.585647 8.989635 8.556591 12.904642 9.549855 30 C 5.872361 8.207779 7.956109 12.711725 9.085149 31 C 4.525009 6.841392 6.597622 11.465443 7.750625 32 H 6.780023 7.966939 7.062534 8.828829 7.132741 33 H 5.700978 7.616150 7.188864 11.216980 8.037697 34 H 2.481476 4.224697 3.204933 7.087620 3.796219 35 H 2.119668 4.264074 4.328110 9.794133 5.699116 36 H 3.490844 1.079675 2.207523 6.609654 2.938111 37 H 4.822399 2.754810 2.728491 4.585921 2.160056 38 H 6.860743 5.079417 4.649801 2.673078 3.404080 39 H 6.179404 5.874710 4.633359 2.675289 3.403528 40 H 3.775155 4.020389 2.684460 4.596275 2.149510 41 H 4.907958 7.152635 6.297688 9.772875 6.925338 42 H 7.651336 10.057717 9.634840 13.924584 10.622286 43 H 6.514100 8.762531 8.651971 13.599491 9.855878 44 H 3.363594 5.099505 4.955990 9.799424 6.064713 45 H 2.570039 3.919344 3.501420 8.039193 4.420357 46 H 2.772261 4.812559 4.207054 8.592520 5.106281 47 H 2.698678 4.503782 4.416023 9.461432 5.608320 48 H 3.440155 5.717992 5.414218 10.252502 6.540183 21 22 23 24 25 21 C 0.000000 22 C 1.385569 0.000000 23 C 2.407956 1.399223 0.000000 24 C 2.787042 2.424279 1.398647 0.000000 25 C 2.412903 2.787974 2.408517 1.386188 0.000000 26 C 8.012307 9.052137 9.014344 7.923004 6.718195 27 C 8.692135 9.598385 9.362328 8.159089 7.080325 28 C 10.075366 10.982275 10.724442 9.501582 8.446488 29 C 10.825137 11.831698 11.701275 10.534276 9.397875 30 C 10.294991 11.401530 11.433230 10.360193 9.135017 31 C 8.937144 10.067600 10.158367 9.135205 7.878236 32 H 7.880109 8.311772 8.044818 7.305188 6.819318 33 H 9.037084 9.991839 10.049956 9.160546 8.115522 34 H 5.110729 5.994692 5.835210 4.726639 3.549447 35 H 6.792824 8.061710 8.388449 7.536699 6.163797 36 H 2.942340 4.260795 5.270676 5.277360 4.277869 37 H 1.084643 2.134101 3.386308 3.871413 3.400332 38 H 2.147900 1.083961 2.155580 3.405556 3.871900 39 H 3.871041 3.405690 2.155061 1.084011 2.148111 40 H 3.393812 3.871545 3.392015 2.143658 1.083588 41 H 8.256303 9.047679 8.679575 7.423749 6.446677 42 H 11.903492 12.899102 12.741104 11.554696 10.439903 43 H 11.018174 12.176866 12.292387 11.266099 10.008299 44 H 7.000068 8.154110 8.478664 7.726776 6.501484 45 H 5.336799 6.428396 6.730317 6.030531 4.854782 46 H 6.465714 7.451558 7.321166 6.159274 4.928443 47 H 6.815415 7.970577 8.111186 7.135713 5.820628 48 H 7.845811 8.947586 8.940309 7.825819 6.543736 26 27 28 29 30 26 C 0.000000 27 C 1.393520 0.000000 28 C 2.406047 1.385572 0.000000 29 C 2.823993 2.428311 1.385240 0.000000 30 C 2.442500 2.786107 2.381926 1.390373 0.000000 31 C 1.394704 2.379130 2.721581 2.393539 1.384113 32 H 5.589015 5.529003 6.322492 7.096330 7.144216 33 H 3.023755 3.480545 3.855639 3.864020 3.446793 34 H 3.197696 3.607137 4.991974 5.876001 5.636109 35 H 2.754848 4.036867 4.995688 5.051063 4.095102 36 H 7.296124 8.320895 9.608753 10.028341 9.201700 37 H 8.305259 9.125359 10.493510 11.128327 10.473985 38 H 10.022466 10.613260 11.997748 12.816769 12.340920 39 H 8.154353 8.206871 9.497364 10.623289 10.590304 40 H 5.915038 6.162903 7.507737 8.508433 8.336573 41 H 2.145046 1.081631 2.146787 3.402989 3.867631 42 H 3.906953 3.403548 2.146333 1.083174 2.163024 43 H 3.409400 3.869071 3.378805 2.163072 1.083480 44 H 2.742150 3.978658 4.912146 4.969536 4.043619 45 H 3.460851 4.470138 5.690298 6.118090 5.425911 46 H 3.332915 3.680847 4.777313 5.484247 5.256192 47 H 4.013262 4.746130 5.673343 5.998727 5.435565 48 H 2.670758 3.206829 3.962206 4.280358 3.887613 31 32 33 34 35 31 C 0.000000 32 H 6.439420 0.000000 33 H 2.994044 4.160180 0.000000 34 H 4.436748 4.953757 4.880443 0.000000 35 H 2.819310 7.126007 4.743089 3.509955 0.000000 36 H 7.838030 8.775830 8.548885 5.263619 5.209419 37 H 9.094794 8.332612 9.211942 5.639258 6.803514 38 H 10.992801 9.053213 10.825857 7.014356 8.929161 39 H 9.440770 7.361045 9.436553 5.011292 8.075756 40 H 7.137153 6.476430 7.538158 2.776354 5.624145 41 H 3.366572 5.174960 4.046617 3.163921 4.519919 42 H 3.386852 7.860445 4.626190 6.928855 6.059060 43 H 2.134967 7.939642 3.984827 6.557976 4.567230 44 H 2.809899 5.157843 2.720621 3.624598 2.575053 45 H 4.109258 4.588634 3.807028 2.528552 3.066301 46 H 4.263194 7.366508 6.151013 2.671132 3.060886 47 H 4.439943 8.572590 6.761841 3.919025 2.516878 48 H 3.085704 7.837920 5.633237 3.762711 2.474301 36 37 38 39 40 36 H 0.000000 37 H 2.338303 0.000000 38 H 4.727924 2.459886 0.000000 39 H 6.287869 4.955366 4.299531 0.000000 40 H 4.742969 4.295684 4.955478 2.474562 0.000000 41 H 8.228347 8.801284 10.084831 7.368987 5.484746 42 H 11.092444 12.211470 13.888517 11.603379 9.530909 43 H 9.706893 11.112998 13.084211 11.548985 9.251774 44 H 5.990047 6.998842 8.949941 8.253441 6.083062 45 H 4.825449 5.436058 7.239875 6.608414 4.564045 46 H 5.823922 6.904226 8.479811 6.379689 4.038366 47 H 5.396224 7.008737 8.906565 7.545479 5.146872 48 H 6.716004 8.127207 9.939052 8.087481 5.699980 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950665 2.521036 0.000000 44 H 4.460351 5.965996 4.524065 0.000000 45 H 4.538964 7.172964 6.080345 1.773374 0.000000 46 H 3.519469 6.445560 6.091265 4.761687 4.401836 47 H 4.914024 6.919851 6.017121 4.919077 4.847776 48 H 3.562836 5.182941 4.587379 4.429226 4.751771 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773576 1.771994 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327626 0.0729499 0.0654665 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5771390346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5346883720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000145 -0.000054 0.000041 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 7.11D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3664 3515. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 3104 757. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000731 0.000003505 0.000002425 2 9 0.000000425 0.000001428 0.000001870 3 9 0.000000918 0.000000039 0.000000033 4 8 0.000003835 -0.000001865 -0.000000627 5 7 -0.000003168 -0.000000921 -0.000002756 6 7 0.000000399 -0.000000196 -0.000000073 7 7 0.000003980 -0.000000717 0.000000310 8 7 0.000002516 -0.000001262 0.000003937 9 7 0.000000680 -0.000003853 -0.000000739 10 6 0.000001406 0.000000854 0.000001906 11 6 -0.000004454 -0.000002956 0.000004235 12 6 0.000004113 -0.000005643 -0.000000588 13 6 -0.000003019 0.000005648 0.000001211 14 6 0.000002042 -0.000001248 0.000000480 15 6 -0.000001942 0.000002000 -0.000001340 16 6 -0.000000485 -0.000005332 0.000002077 17 6 0.000001594 -0.000002721 -0.000003132 18 6 0.000000205 0.000002376 0.000001415 19 6 -0.000000094 0.000000268 -0.000000217 20 6 0.000000194 -0.000000582 -0.000002123 21 6 -0.000002169 0.000000893 -0.000005715 22 6 0.000001705 -0.000002301 0.000000306 23 6 0.000000219 -0.000002916 -0.000000300 24 6 0.000001277 -0.000001350 -0.000000509 25 6 -0.000006524 0.000002295 -0.000001459 26 6 -0.000002370 -0.000000041 0.000003624 27 6 0.000004731 -0.000000195 -0.000003768 28 6 -0.000004287 0.000002853 0.000000210 29 6 0.000001806 0.000001007 0.000001035 30 6 0.000001287 -0.000000025 0.000000200 31 6 -0.000004754 0.000003950 -0.000001881 32 1 0.000001839 -0.000000751 0.000000704 33 1 -0.000000161 0.000001421 -0.000000646 34 1 -0.000001426 -0.000000007 -0.000000038 35 1 -0.000000629 0.000002773 -0.000001400 36 1 0.000000533 -0.000000455 -0.000000475 37 1 0.000000815 -0.000001318 -0.000001288 38 1 0.000000492 -0.000001632 -0.000000635 39 1 -0.000000777 -0.000001064 -0.000000660 40 1 -0.000001029 -0.000000081 -0.000000129 41 1 0.000000552 0.000000005 0.000000547 42 1 -0.000000470 0.000000919 0.000001893 43 1 0.000000884 0.000000666 0.000001907 44 1 -0.000000412 0.000002734 -0.000000834 45 1 0.000000453 0.000001590 0.000000755 46 1 0.000000392 0.000000255 0.000000249 47 1 -0.000000459 0.000000963 -0.000000057 48 1 0.000000070 0.000000992 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006524 RMS 0.000002104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006444 RMS 0.000001296 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 DE= -2.79D-10 DEPred=-1.73D-09 R= 1.61D-01 Trust test= 1.61D-01 RLast= 7.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00200 0.00267 0.00343 0.00436 0.00522 Eigenvalues --- 0.00720 0.00861 0.00893 0.00927 0.01537 Eigenvalues --- 0.01621 0.01754 0.01804 0.01855 0.01920 Eigenvalues --- 0.01991 0.02053 0.02123 0.02134 0.02161 Eigenvalues --- 0.02175 0.02221 0.02243 0.02316 0.02322 Eigenvalues --- 0.02402 0.02444 0.02534 0.02579 0.02822 Eigenvalues --- 0.02997 0.03315 0.03485 0.04084 0.04277 Eigenvalues --- 0.04531 0.04899 0.05074 0.05403 0.05468 Eigenvalues --- 0.05537 0.05851 0.06301 0.06631 0.07149 Eigenvalues --- 0.07868 0.08001 0.08329 0.09154 0.11027 Eigenvalues --- 0.12332 0.12661 0.13048 0.13286 0.14034 Eigenvalues --- 0.14411 0.14928 0.15181 0.15233 0.15459 Eigenvalues --- 0.15577 0.15800 0.15849 0.16076 0.16167 Eigenvalues --- 0.17446 0.17746 0.18611 0.19301 0.19804 Eigenvalues --- 0.20345 0.21183 0.21315 0.21756 0.21995 Eigenvalues --- 0.22365 0.22637 0.22873 0.23448 0.23612 Eigenvalues --- 0.24217 0.24544 0.25259 0.26375 0.26806 Eigenvalues --- 0.28032 0.28647 0.29404 0.29836 0.31551 Eigenvalues --- 0.32232 0.32811 0.33161 0.33999 0.34151 Eigenvalues --- 0.34420 0.34530 0.34946 0.35085 0.35320 Eigenvalues --- 0.35369 0.35438 0.35527 0.35632 0.35784 Eigenvalues --- 0.35885 0.36198 0.36729 0.36796 0.37054 Eigenvalues --- 0.37528 0.37949 0.38206 0.39612 0.41359 Eigenvalues --- 0.41680 0.42711 0.43666 0.44399 0.45186 Eigenvalues --- 0.45378 0.46437 0.47042 0.47745 0.47880 Eigenvalues --- 0.48463 0.49323 0.49909 0.50579 0.51652 Eigenvalues --- 0.52124 0.52904 0.53092 0.54363 0.57875 Eigenvalues --- 0.61224 0.65264 1.28550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 182 181 180 179 178 RFO step: Lambda=-8.29433802D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08925 0.07258 0.05350 0.13483 0.64983 Iteration 1 RMS(Cart)= 0.00007043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64961 0.00000 0.00001 0.00000 0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54332 0.00000 -0.00001 0.00000 -0.00001 2.54331 R9 2.73142 0.00000 -0.00001 0.00000 -0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00001 0.00000 0.00001 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60681 0.00000 -0.00001 0.00000 -0.00001 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00001 0.00000 0.00000 2.04204 R18 2.93603 0.00000 -0.00002 0.00000 -0.00002 2.93602 R19 2.06135 0.00000 0.00001 0.00000 0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 -0.00001 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00001 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00001 0.00000 0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 -0.00001 0.00000 -0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78696 -0.00001 -0.00001 0.00000 -0.00001 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64507 0.00000 -0.00001 0.00000 -0.00001 2.64506 R34 2.64420 -0.00001 -0.00001 0.00000 -0.00001 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00001 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00001 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63337 0.00000 0.00001 0.00000 0.00001 2.63338 R44 2.63561 0.00000 0.00001 0.00000 0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 -0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61560 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 -0.00001 0.00000 -0.00001 1.56240 A2 1.86625 0.00000 -0.00001 0.00000 -0.00002 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10772 0.00000 0.00001 0.00000 0.00001 2.10773 A5 2.26041 0.00000 -0.00001 0.00000 -0.00001 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00001 0.00000 0.00001 2.14409 A14 2.20989 0.00000 0.00000 0.00000 -0.00001 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90523 0.00000 -0.00002 0.00000 -0.00002 1.90521 A17 1.85636 0.00000 0.00000 0.00001 0.00001 1.85636 A18 1.92898 0.00000 0.00000 0.00000 -0.00001 1.92897 A19 1.91793 0.00000 0.00002 0.00000 0.00002 1.91795 A20 1.89845 0.00000 0.00000 -0.00001 0.00000 1.89844 A21 1.91615 0.00000 0.00001 0.00000 0.00001 1.91616 A22 1.92927 0.00000 -0.00001 0.00000 0.00000 1.92926 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92706 0.00000 -0.00001 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A29 1.88484 0.00000 -0.00001 0.00000 -0.00002 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91545 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88933 0.00000 0.00001 0.00000 0.00001 1.88934 A33 1.92060 0.00000 0.00000 0.00000 -0.00001 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89179 0.00000 0.00000 0.00000 0.00001 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15626 0.00000 0.00000 0.00000 -0.00001 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08167 0.00000 -0.00001 0.00000 -0.00002 2.08165 A47 2.20846 0.00000 0.00001 0.00000 0.00001 2.20847 A48 2.11412 0.00000 0.00000 0.00000 0.00001 2.11413 A49 2.09037 0.00000 -0.00001 0.00000 -0.00001 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08901 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10086 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09226 0.00000 0.00000 0.00001 0.00000 2.09227 A58 2.09473 0.00000 0.00001 0.00000 0.00000 2.09473 A59 2.09619 0.00000 0.00000 0.00000 -0.00001 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09807 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00001 0.00000 0.00001 2.10223 A72 2.07082 0.00000 0.00000 0.00000 -0.00001 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11999 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08115 0.00000 0.00001 0.00000 0.00001 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08240 0.00000 0.00000 0.00000 -0.00001 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05101 0.00000 0.00001 0.00000 0.00001 2.05102 A83 2.14739 0.00000 -0.00001 0.00000 -0.00001 2.14739 A84 3.14023 0.00000 0.00001 0.00000 0.00001 3.14024 A85 3.14355 0.00000 0.00003 0.00000 0.00004 3.14358 D1 -0.00047 0.00000 -0.00004 0.00000 -0.00004 -0.00050 D2 3.12893 0.00000 0.00000 0.00000 0.00000 3.12893 D3 0.00831 0.00000 0.00004 0.00000 0.00004 0.00835 D4 -3.11074 0.00000 0.00001 0.00000 0.00001 -3.11072 D5 1.21918 0.00000 0.00001 0.00001 0.00002 1.21919 D6 -0.89760 0.00000 0.00001 0.00001 0.00001 -0.89758 D7 -2.99649 0.00000 0.00002 0.00000 0.00002 -2.99647 D8 0.00641 0.00000 -0.00001 0.00000 -0.00001 0.00641 D9 3.08280 0.00000 0.00002 0.00000 0.00002 3.08282 D10 -0.00810 0.00000 0.00001 0.00000 0.00001 -0.00808 D11 3.13787 0.00000 -0.00001 0.00001 0.00001 3.13788 D12 -3.07705 0.00000 -0.00001 0.00000 -0.00002 -3.07707 D13 0.06892 0.00000 -0.00003 0.00001 -0.00002 0.06889 D14 -1.60385 0.00000 0.00005 -0.00001 0.00005 -1.60380 D15 2.53726 0.00000 0.00008 0.00000 0.00007 2.53734 D16 0.49175 0.00000 0.00008 0.00000 0.00008 0.49183 D17 1.45809 0.00000 0.00009 0.00000 0.00008 1.45817 D18 -0.68398 0.00000 0.00011 0.00000 0.00011 -0.68387 D19 -2.72950 0.00000 0.00011 0.00000 0.00012 -2.72938 D20 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00292 D21 3.13184 0.00000 0.00001 0.00000 0.00000 3.13185 D22 -0.00171 0.00000 0.00001 0.00000 0.00001 -0.00170 D23 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13634 D24 0.00580 0.00000 -0.00001 0.00000 -0.00001 0.00578 D25 -3.14038 0.00000 0.00001 -0.00001 -0.00001 -3.14038 D26 -0.00754 0.00000 0.00003 0.00000 0.00003 -0.00751 D27 -3.13682 0.00000 -0.00002 0.00000 -0.00001 -3.13684 D28 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D29 -3.13849 0.00000 -0.00002 -0.00001 -0.00003 -3.13851 D30 0.92968 0.00000 0.00002 0.00000 0.00002 0.92970 D31 3.05417 0.00000 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0.00000 -2.85054 D69 -0.01442 0.00000 -0.00003 0.00000 -0.00003 -0.01445 D70 3.13940 0.00000 -0.00001 0.00001 0.00000 3.13940 D71 3.10244 0.00000 0.00000 0.00000 0.00000 3.10243 D72 -0.02693 0.00000 0.00002 0.00001 0.00003 -0.02691 D73 2.83024 0.00000 0.00010 0.00001 0.00012 2.83036 D74 -0.31041 0.00000 0.00010 0.00001 0.00011 -0.31029 D75 -0.32413 0.00000 0.00008 0.00001 0.00009 -0.32405 D76 2.81840 0.00000 0.00008 0.00000 0.00008 2.81849 D77 3.12989 0.00000 0.00000 0.00000 -0.00001 3.12989 D78 -0.03200 0.00000 0.00000 0.00000 0.00000 -0.03199 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10866 0.00000 0.00001 0.00000 0.00000 3.10866 D81 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D82 0.00278 0.00000 0.00000 0.00001 0.00001 0.00279 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.11427 0.00000 -0.00001 0.00000 -0.00001 -3.11428 D88 0.01723 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00001 0.00000 0.00001 3.13985 D90 0.00180 0.00000 0.00001 0.00000 0.00001 0.00181 D91 0.00830 0.00000 0.00000 0.00001 0.00001 0.00830 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12974 D93 3.13980 0.00000 -0.00001 -0.00001 -0.00001 3.13979 D94 0.00056 0.00000 0.00000 -0.00001 -0.00001 0.00055 D95 -0.00535 0.00000 -0.00001 0.00000 -0.00001 -0.00536 D96 3.13859 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00001 -0.00012 D98 -3.13637 0.00000 0.00001 0.00000 0.00000 -3.13637 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 -0.00001 0.00001 0.00001 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 -0.00001 -0.00001 3.13316 D105 -0.02555 0.00000 0.00001 -0.00001 0.00000 -0.02554 D106 3.10529 0.00000 0.00001 -0.00002 -0.00001 3.10528 D107 -3.13269 0.00000 0.00001 0.00000 0.00001 -3.13268 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00072 0.00000 0.00000 0.00000 0.00001 0.00073 D111 0.00824 0.00000 0.00000 0.00001 0.00001 0.00825 D112 -3.13152 0.00000 0.00000 0.00001 0.00001 -3.13150 D113 -3.14110 0.00000 0.00000 0.00000 -0.00001 -3.14111 D114 -0.00087 0.00000 0.00001 -0.00001 0.00000 -0.00087 D115 -0.00135 0.00000 -0.00001 0.00000 -0.00001 -0.00136 D116 3.13888 0.00000 0.00000 -0.00001 0.00000 3.13887 D117 0.00038 0.00000 0.00001 0.00000 0.00001 0.00039 D118 3.14131 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 -0.00001 0.00001 0.00000 -3.13983 D120 0.00109 0.00000 -0.00001 0.00001 -0.00001 0.00109 D121 3.13228 0.00000 -0.00001 -0.00001 -0.00002 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00866 0.00000 0.00000 -0.00001 -0.00001 -0.00867 D124 -3.13970 0.00000 0.00001 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-1.142361D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989293 7.925900 6.668445 2 9 0 -2.028050 10.802624 2.837278 3 9 0 2.391029 9.503360 -0.018441 4 8 0 1.075303 8.397784 4.446911 5 7 0 1.120163 11.156032 5.091848 6 7 0 2.129794 10.893211 5.951656 7 7 0 2.734184 12.507195 4.485913 8 7 0 -0.506311 7.357953 6.483819 9 7 0 3.780777 4.283919 11.991860 10 6 0 3.069084 11.727976 5.548357 11 6 0 1.502085 12.113186 4.226207 12 6 0 -0.106714 10.393186 5.136840 13 6 0 -0.065839 9.168220 4.182017 14 6 0 -1.361377 8.310768 4.364326 15 6 0 -1.360479 7.093228 3.428867 16 6 0 -1.492530 7.854232 5.793692 17 6 0 -2.206032 7.240177 8.036228 18 6 0 -0.887202 7.011800 7.763667 19 6 0 2.993726 4.748853 11.278670 20 6 0 0.112504 6.436683 8.682814 21 6 0 -0.104927 6.412594 10.065317 22 6 0 0.834155 5.857626 10.919686 23 6 0 2.016738 5.323080 10.396634 24 6 0 2.249663 5.351360 9.017808 25 6 0 1.301619 5.905135 8.171597 26 6 0 0.050720 9.656782 2.740813 27 6 0 1.176456 9.341422 1.982409 28 6 0 1.295294 9.822022 0.688305 29 6 0 0.327042 10.619305 0.100337 30 6 0 -0.801626 10.940788 0.845918 31 6 0 -0.918367 10.458475 2.138014 32 1 0 4.028801 11.781361 6.041974 33 1 0 0.858210 12.485147 3.442134 34 1 0 0.938891 7.978442 5.313666 35 1 0 -2.220437 8.942567 4.126741 36 1 0 -2.753942 7.027353 8.941875 37 1 0 -1.006084 6.846862 10.484571 38 1 0 0.661352 5.844215 11.989701 39 1 0 3.168049 4.938968 8.615840 40 1 0 1.476389 5.924451 7.102373 41 1 0 1.956651 8.728640 2.413364 42 1 0 0.456213 10.978451 -0.913364 43 1 0 -1.590921 11.560789 0.437829 44 1 0 -0.943677 11.046088 4.885631 45 1 0 -0.221437 10.056409 6.167724 46 1 0 -0.473971 6.482385 3.610609 47 1 0 -2.250592 6.482303 3.596834 48 1 0 -1.354446 7.413701 2.384648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886448 0.000000 3 F 8.726437 5.419546 0.000000 4 O 4.656053 4.243227 4.784643 0.000000 5 N 5.459583 3.888345 5.519192 2.833001 0.000000 6 N 5.960183 5.195693 6.135307 3.098930 1.351924 7 N 7.649177 5.320003 5.424941 4.431780 2.190402 8 N 2.553792 5.242014 7.434833 2.780602 4.359863 9 N 9.350755 12.650785 13.168952 9.009425 10.095295 10 C 7.239773 5.846965 6.033068 4.034666 2.081781 11 C 6.608356 4.013546 5.061468 3.746341 1.345861 12 C 4.091769 3.024427 5.797193 2.419669 1.445402 13 C 4.033891 2.886152 4.877742 1.402122 2.487125 14 C 2.847315 2.997612 5.891645 2.439631 3.844848 15 C 3.720382 3.815134 5.636177 2.944709 5.042367 16 C 1.735116 4.209535 7.182100 2.950091 4.268564 17 C 1.718878 6.304902 9.546343 4.999041 5.921729 18 C 2.540449 6.319905 8.804311 4.095516 5.323795 19 C 8.194163 11.537915 12.271646 7.979221 9.101590 20 C 3.987054 7.603533 9.503054 4.766107 6.015204 21 C 4.706209 8.672677 10.838119 6.074571 6.981150 22 C 6.080260 9.898008 11.634341 6.957541 7.881536 23 C 6.762723 10.174949 11.228920 6.763084 7.935234 24 C 6.292410 9.285153 9.945496 5.617198 7.098109 25 C 4.975428 7.970387 9.011702 4.487517 6.090132 26 C 5.259650 2.375615 3.621336 2.354913 2.986440 27 C 6.427761 3.624193 2.346234 2.640920 3.600638 28 C 7.597042 4.077289 1.342263 4.025416 4.604503 29 C 7.835340 3.615372 2.349358 4.938396 5.082549 30 C 6.912110 2.342801 3.606434 4.791334 4.665568 31 C 5.588155 1.356026 4.063822 3.681328 3.656136 32 H 8.031855 6.921954 6.678340 4.766128 3.123132 33 H 6.782264 3.395178 4.818316 4.214647 2.134648 34 H 4.155578 4.786569 5.732839 0.972481 3.190477 35 H 2.843416 2.271463 6.225965 3.355771 4.121950 36 H 2.455862 7.214271 10.624905 6.061840 6.846707 37 H 4.433988 8.670268 11.353881 6.571976 7.222972 38 H 6.780589 10.751072 12.671883 7.974067 8.718158 39 H 7.115264 9.735178 9.797360 5.807148 7.433993 40 H 4.912883 7.366730 8.021917 3.650989 5.615920 41 H 6.573619 4.512090 2.588929 2.240882 3.710286 42 H 8.869804 4.502199 2.592352 5.981276 6.044414 43 H 7.347683 2.554066 4.505233 5.760738 5.401269 44 H 4.135039 2.330427 6.127822 3.358909 2.077028 45 H 3.528572 3.861679 6.737914 2.719149 2.041218 46 H 4.214374 4.655929 5.523090 2.601615 5.155416 47 H 3.473392 4.392224 6.613747 3.931065 5.953218 48 H 4.613675 3.484741 4.916309 3.335420 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441880 6.403682 0.000000 9 N 9.104535 11.182883 7.626751 0.000000 10 C 1.319753 1.359459 5.723255 9.871131 0.000000 11 C 2.204434 1.319378 5.634067 11.260339 2.086133 12 C 2.432266 3.600479 3.344647 9.971310 3.469396 13 C 3.305755 4.368207 2.961313 9.982310 4.271648 14 C 4.623515 5.865015 2.476135 10.041740 5.719110 15 C 5.743373 6.869836 3.183145 10.375432 6.752344 16 C 4.730918 6.420707 1.301997 8.886630 5.989525 17 C 6.040653 8.046860 2.304972 7.760695 7.359123 18 C 5.239370 7.352379 1.379461 6.863598 6.542332 19 C 8.177811 10.315076 6.484463 1.159420 9.030522 20 C 5.602618 7.831878 2.463179 5.388915 6.823780 21 C 6.480133 8.736960 3.725848 4.831307 7.663587 22 C 7.191462 9.445651 4.870806 3.508375 8.264811 23 C 7.127199 9.330748 5.081005 2.595464 8.101600 24 C 6.334648 8.484033 4.247695 3.511229 7.305462 25 C 5.522221 7.695695 2.868430 4.834147 6.626523 26 C 4.020052 4.286165 4.427752 11.329733 4.613314 27 C 4.367130 4.326219 5.198899 11.513034 4.689740 28 C 5.435687 4.868510 6.550221 12.830377 5.513538 29 C 6.128856 5.347125 7.216629 13.909484 6.199102 30 C 5.887618 5.310852 6.686542 13.767510 6.141253 31 C 4.901443 4.801148 5.354348 12.542144 5.398318 32 H 2.098379 2.150394 6.350513 9.574669 1.080539 33 H 3.232473 2.146914 6.115708 12.202433 3.146021 34 H 3.212656 4.941443 1.960325 8.143961 4.318773 35 H 5.104884 6.114234 3.317385 10.935158 6.144797 36 H 6.909207 8.944484 3.347115 7.715659 8.217022 37 H 6.837689 9.056096 4.064112 5.635126 8.049750 38 H 8.006664 10.246891 5.828343 3.487886 9.050234 39 H 6.605215 8.632648 4.888551 3.493141 7.450496 40 H 5.141951 7.194473 2.523616 5.648773 6.215508 41 H 4.151488 4.379212 4.951118 10.715903 4.479029 42 H 7.066586 6.056270 8.291729 14.913561 7.010187 43 H 6.685183 5.999101 7.442729 14.673228 6.918172 44 H 3.256686 3.977596 4.043246 10.887878 4.123885 45 H 2.505037 4.191723 2.731800 9.124687 3.742363 46 H 5.631650 6.881625 3.003831 9.653056 6.619995 47 H 6.647486 7.870056 3.484818 10.568196 7.721689 48 H 6.080334 6.861187 4.186364 11.334222 6.941876 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336639 1.553673 0.000000 14 C 4.762023 2.550964 1.564250 0.000000 15 C 5.833524 3.921583 2.559086 1.535411 0.000000 16 C 5.437225 2.966181 2.521807 1.506225 2.487762 17 C 7.211976 4.770225 4.811727 3.916946 4.686611 18 C 6.651800 4.352373 4.260634 3.669834 4.361320 19 C 10.305126 8.899061 8.902484 8.914163 9.277640 20 C 7.349488 5.317509 5.267853 4.932936 5.495879 21 C 8.317117 6.335219 6.496786 6.138650 6.788383 22 C 9.185904 7.409308 7.560835 7.335599 7.902880 23 C 9.189373 7.607920 7.598928 7.531712 7.942846 24 C 8.321093 6.784867 6.581402 6.591858 6.877753 25 C 7.358409 5.597835 5.332394 5.232010 5.567030 26 C 3.216641 2.511578 1.526219 2.538023 3.006111 27 C 3.580969 3.564151 2.532108 3.629927 3.685466 28 C 4.220065 4.699077 3.806069 4.780682 4.691495 29 C 4.542600 5.060202 4.349726 5.134365 5.134205 30 C 4.255344 4.381185 3.848757 4.428263 4.667725 31 C 3.599612 3.107411 2.563105 3.124959 3.631343 32 H 3.129123 4.455198 5.201348 6.626728 7.606001 33 H 1.080602 2.859967 3.521831 4.816891 5.830570 34 H 4.312291 2.637337 1.925015 2.510562 3.102124 35 H 4.890797 2.755435 2.167088 1.092521 2.155599 36 H 8.137382 5.728432 5.870729 4.953822 5.686768 37 H 8.555243 6.479467 6.781958 6.302908 7.068893 38 H 10.013923 8.261039 8.516910 8.265692 8.884577 39 H 8.574014 7.250932 6.928449 7.068246 7.214783 40 H 6.824473 5.132166 4.629146 4.609157 4.786283 41 H 3.866288 3.800725 2.722467 3.871715 3.835253 42 H 5.366253 6.104457 5.432530 6.186613 6.103302 43 H 4.921752 5.064275 4.697788 5.102226 5.381312 44 H 2.748688 1.090823 2.189077 2.815707 4.233319 45 H 3.312152 1.090551 2.180854 2.756622 4.192755 46 H 5.999140 4.214098 2.776111 2.167618 1.091814 47 H 6.795994 4.718351 3.511373 2.173254 1.092585 48 H 5.799678 4.243669 2.823009 2.173454 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614954 5.704189 0.000000 20 C 3.596193 2.537575 1.474789 4.229501 0.000000 21 C 4.717048 3.035908 2.503716 3.720472 1.399704 22 C 5.972915 4.412315 3.775665 2.453975 2.420679 23 C 6.317339 5.203707 4.268156 1.436046 2.793456 24 C 5.537445 4.938051 3.764286 2.455227 2.420247 25 C 4.154598 3.755566 2.486373 3.722111 1.399243 26 C 3.866636 6.242941 5.753667 10.278329 6.758715 27 C 4.884783 7.246046 6.565727 10.526853 7.380036 28 C 6.140777 8.539156 7.919684 11.864971 8.761946 29 C 6.585649 8.989624 8.556583 12.904594 9.549831 30 C 5.872363 8.207766 7.956099 12.711690 9.085127 31 C 4.525012 6.841378 6.597614 11.465420 7.750608 32 H 6.780051 7.966966 7.062579 8.828960 7.132812 33 H 5.700981 7.616101 7.188855 11.217039 8.037707 34 H 2.481464 4.224680 3.204921 7.087585 3.796195 35 H 2.119681 4.264086 4.328118 9.794122 5.699111 36 H 3.490837 1.079674 2.207518 6.609679 2.938114 37 H 4.822423 2.754806 2.728489 4.585926 2.160050 38 H 6.860751 5.079425 4.649799 2.673079 3.404079 39 H 6.179343 5.874714 4.633346 2.675293 3.403526 40 H 3.775074 4.020379 2.684437 4.596281 2.149502 41 H 4.907959 7.152625 6.297681 9.772813 6.925312 42 H 7.651336 10.057705 9.634830 13.924530 10.622261 43 H 6.514102 8.762518 8.651961 13.599460 9.855857 44 H 3.363594 5.099487 4.955983 9.799452 6.064713 45 H 2.570051 3.919322 3.501417 8.039228 4.420363 46 H 2.772234 4.812524 4.207010 8.592392 5.106202 47 H 2.698709 4.503840 4.416073 9.461412 5.608341 48 H 3.440162 5.718012 5.414212 10.252397 6.540138 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787969 2.408521 1.386191 0.000000 26 C 8.012324 9.052144 9.014310 7.922920 6.718111 27 C 8.692145 9.598382 9.362283 8.158996 7.080240 28 C 10.075375 10.982270 10.724394 9.501487 8.446402 29 C 10.825149 11.831698 11.701231 10.534183 9.397790 30 C 10.295011 11.401540 11.433197 10.360109 9.134934 31 C 8.937168 10.067618 10.158343 9.135130 7.878158 32 H 7.880270 8.311948 8.044927 7.305192 6.819300 33 H 9.037151 9.991917 10.049998 9.160524 8.115479 34 H 5.110737 5.994689 5.835175 4.726558 3.549359 35 H 6.792852 8.061731 8.388439 7.536650 6.163744 36 H 2.942334 4.260802 5.270698 5.277384 4.277882 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405552 3.871895 39 H 3.871037 3.405686 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392018 2.143660 1.083586 41 H 8.256304 9.047665 8.679519 7.423649 6.446588 42 H 11.903502 12.899100 12.741056 11.554600 10.439817 43 H 11.018195 12.176880 12.292357 11.266017 10.008216 44 H 7.000137 8.154180 8.478681 7.726722 6.501410 45 H 5.336871 6.428468 6.730342 6.030489 4.854718 46 H 6.465626 7.451451 7.321049 6.159156 4.928341 47 H 6.815424 7.970574 8.111176 7.135705 5.820634 48 H 7.845776 8.947526 8.940219 7.825705 6.543641 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442497 2.786107 2.381923 1.390372 0.000000 31 C 1.394707 2.379139 2.721585 2.393541 1.384112 32 H 5.588974 5.528946 6.322408 7.096228 7.144130 33 H 3.023829 3.480673 3.855756 3.864080 3.446801 34 H 3.197693 3.607135 4.991971 5.875995 5.636103 35 H 2.754823 4.036847 4.995663 5.051042 4.095084 36 H 7.296108 8.320885 9.608742 10.028329 9.201686 37 H 8.305315 9.125408 10.493557 11.128381 10.474046 38 H 10.022497 10.613279 11.997766 12.816795 12.340958 39 H 8.154229 8.206733 9.497223 10.623152 10.590177 40 H 5.914899 6.162766 7.507604 8.508300 8.336439 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742123 3.978637 4.912115 4.969498 4.043581 45 H 3.460851 4.470143 5.690294 6.118078 5.425898 46 H 3.332963 3.680902 4.777378 5.484318 5.256257 47 H 4.013243 4.746113 5.673321 5.998706 5.435543 48 H 2.670721 3.206769 3.962160 4.280347 3.887626 31 32 33 34 35 31 C 0.000000 32 H 6.439364 0.000000 33 H 2.994054 4.160184 0.000000 34 H 4.436749 4.953803 4.880525 0.000000 35 H 2.819290 7.125998 4.743062 3.509941 0.000000 36 H 7.838014 8.775854 8.548820 5.263601 5.209433 37 H 9.094858 8.332827 9.212044 5.639296 6.803575 38 H 10.992845 9.053445 10.825970 7.014371 8.929201 39 H 9.440656 7.360980 9.436494 5.011178 8.075680 40 H 7.137023 6.476314 7.538052 2.776195 5.624050 41 H 3.366582 5.174913 4.046762 3.163919 4.519899 42 H 3.386850 7.860330 4.626240 6.928848 6.059038 43 H 2.134960 7.939545 3.984788 6.557969 4.567215 44 H 2.809863 5.157838 2.720546 3.624601 2.575041 45 H 4.109250 4.588660 3.807000 2.528581 3.066310 46 H 4.263252 7.366522 6.151118 2.671099 3.060888 47 H 4.439924 8.572602 6.761858 3.919024 2.516865 48 H 3.085715 7.837846 5.633266 3.762642 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338267 0.000000 38 H 4.727926 2.459891 0.000000 39 H 6.287895 4.955361 4.299528 0.000000 40 H 4.742981 4.295670 4.955472 2.474565 0.000000 41 H 8.228336 8.801322 10.084837 7.368841 5.484609 42 H 11.092430 12.211521 13.888540 11.603239 9.530777 43 H 9.706877 11.113063 13.084254 11.548861 9.251641 44 H 5.990026 6.998966 8.950051 8.253343 6.082913 45 H 4.825419 5.436177 7.239980 6.608335 4.563908 46 H 5.823887 6.904154 8.479705 6.379560 4.038268 47 H 5.396286 7.008753 8.906558 7.545460 5.146881 48 H 6.716032 8.127202 9.939003 8.087337 5.699862 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460333 5.965954 4.524023 0.000000 45 H 4.538971 7.172948 6.080325 1.773375 0.000000 46 H 3.519514 6.445633 6.091331 4.761691 4.401847 47 H 4.914013 6.919828 6.017101 4.919061 4.847801 48 H 3.562758 5.182934 4.587414 4.429208 4.751766 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729500 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5807718389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5383210665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000149 0.000002 0.000011 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 6.99D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3659 3553. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3666 3570. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000185 0.000000125 0.000000035 2 9 0.000000138 0.000001122 0.000000786 3 9 -0.000000394 0.000000929 0.000000151 4 8 -0.000000210 0.000000428 -0.000000383 5 7 -0.000000274 -0.000000198 0.000000203 6 7 0.000000633 -0.000000562 0.000000673 7 7 0.000000658 -0.000000431 0.000000970 8 7 -0.000000368 -0.000000231 0.000000109 9 7 -0.000000056 -0.000001946 -0.000001205 10 6 0.000000733 0.000000033 0.000000443 11 6 0.000000363 -0.000000033 0.000000712 12 6 0.000000319 0.000000091 0.000000400 13 6 0.000000330 0.000000474 -0.000000148 14 6 -0.000000083 0.000000931 -0.000000166 15 6 -0.000000415 0.000000765 0.000000164 16 6 -0.000000173 -0.000000141 0.000000034 17 6 0.000000343 -0.000000031 0.000000094 18 6 0.000000240 -0.000000348 -0.000000435 19 6 -0.000000317 -0.000002010 -0.000000915 20 6 -0.000000165 -0.000000796 -0.000000515 21 6 0.000000059 -0.000000841 -0.000000572 22 6 -0.000000293 -0.000001170 -0.000000430 23 6 0.000000066 -0.000001357 -0.000001196 24 6 -0.000000455 -0.000000886 -0.000001193 25 6 -0.000000257 -0.000000753 -0.000000544 26 6 0.000000128 0.000000461 0.000000791 27 6 -0.000000088 0.000000709 0.000000442 28 6 0.000000150 0.000000888 -0.000000169 29 6 -0.000000304 0.000001165 0.000000521 30 6 0.000000002 0.000001230 0.000000492 31 6 0.000000018 0.000001025 0.000000441 32 1 0.000000662 -0.000001003 0.000000305 33 1 0.000000486 0.000000298 0.000000663 34 1 -0.000000067 -0.000000178 -0.000000025 35 1 -0.000000155 0.000000691 0.000000264 36 1 -0.000000010 -0.000000200 -0.000000015 37 1 0.000000195 -0.000000970 -0.000000274 38 1 0.000000062 -0.000001458 -0.000000525 39 1 -0.000000300 -0.000001300 -0.000001079 40 1 -0.000000319 -0.000000639 -0.000000508 41 1 -0.000000188 0.000000306 -0.000000158 42 1 -0.000000137 0.000001366 0.000000509 43 1 0.000000138 0.000001436 0.000000882 44 1 0.000000405 0.000000413 0.000000603 45 1 0.000000590 0.000000089 0.000000290 46 1 -0.000000490 0.000000507 -0.000000401 47 1 -0.000000495 0.000000999 -0.000000190 48 1 -0.000000519 0.000001004 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000598 RMS 0.000000133 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 DE= -1.12D-09 DEPred=-1.14D-09 R= 9.82D-01 Trust test= 9.82D-01 RLast= 3.84D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00206 0.00322 0.00376 0.00426 0.00479 Eigenvalues --- 0.00729 0.00864 0.01019 0.01410 0.01602 Eigenvalues --- 0.01665 0.01751 0.01842 0.01863 0.01932 Eigenvalues --- 0.01941 0.02026 0.02076 0.02144 0.02163 Eigenvalues --- 0.02176 0.02222 0.02272 0.02289 0.02327 Eigenvalues --- 0.02444 0.02528 0.02548 0.02619 0.02888 Eigenvalues --- 0.03163 0.03438 0.03617 0.04258 0.04519 Eigenvalues --- 0.04665 0.04812 0.05112 0.05400 0.05458 Eigenvalues --- 0.05742 0.05958 0.06252 0.06904 0.07099 Eigenvalues --- 0.07871 0.08346 0.08851 0.09094 0.10968 Eigenvalues --- 0.12308 0.12946 0.13130 0.13570 0.14009 Eigenvalues --- 0.14522 0.14828 0.15120 0.15257 0.15457 Eigenvalues --- 0.15640 0.15790 0.15935 0.16141 0.16425 Eigenvalues --- 0.17284 0.17915 0.18865 0.19331 0.20167 Eigenvalues --- 0.20474 0.21324 0.21559 0.21826 0.22040 Eigenvalues --- 0.22552 0.22751 0.23000 0.23485 0.23542 Eigenvalues --- 0.24126 0.24738 0.25420 0.26232 0.27027 Eigenvalues --- 0.28407 0.28672 0.29865 0.30001 0.31100 Eigenvalues --- 0.31488 0.32399 0.33257 0.33838 0.34247 Eigenvalues --- 0.34436 0.34574 0.34818 0.34963 0.35365 Eigenvalues --- 0.35421 0.35507 0.35591 0.35651 0.35861 Eigenvalues --- 0.36159 0.36316 0.36604 0.36912 0.37096 Eigenvalues --- 0.37626 0.37849 0.38352 0.39049 0.41911 Eigenvalues --- 0.41971 0.42793 0.43572 0.44499 0.45244 Eigenvalues --- 0.45474 0.46486 0.47206 0.47723 0.48031 Eigenvalues --- 0.49174 0.49644 0.50370 0.51182 0.51406 Eigenvalues --- 0.52459 0.52717 0.53624 0.54410 0.57737 Eigenvalues --- 0.62060 0.65016 1.28478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 183 182 181 180 179 RFO step: Lambda=-1.22734144D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.88473 0.04054 0.04412 0.00247 0.02813 Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 A22 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.603419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989291 7.925897 6.668447 2 9 0 -2.028053 10.802624 2.837272 3 9 0 2.391038 9.503371 -0.018434 4 8 0 1.075306 8.397794 4.446912 5 7 0 1.120157 11.156038 5.091846 6 7 0 2.129784 10.893223 5.951662 7 7 0 2.734178 12.507202 4.485916 8 7 0 -0.506309 7.357949 6.483817 9 7 0 3.780776 4.283910 11.991859 10 6 0 3.069073 11.727990 5.548366 11 6 0 1.502081 12.113188 4.226204 12 6 0 -0.106719 10.393191 5.136839 13 6 0 -0.065839 9.168225 4.182017 14 6 0 -1.361374 8.310771 4.364327 15 6 0 -1.360475 7.093230 3.428871 16 6 0 -1.492529 7.854229 5.793692 17 6 0 -2.206026 7.240180 8.036231 18 6 0 -0.887197 7.011798 7.763666 19 6 0 2.993722 4.748840 11.278670 20 6 0 0.112506 6.436679 8.682812 21 6 0 -0.104916 6.412610 10.065317 22 6 0 0.834164 5.857640 10.919687 23 6 0 2.016737 5.323072 10.396634 24 6 0 2.249652 5.351331 9.017805 25 6 0 1.301610 5.905108 8.171594 26 6 0 0.050721 9.656786 2.740814 27 6 0 1.176462 9.341432 1.982413 28 6 0 1.295300 9.822027 0.688307 29 6 0 0.327042 10.619299 0.100333 30 6 0 -0.801629 10.940780 0.845912 31 6 0 -0.918369 10.458473 2.138010 32 1 0 4.028790 11.781372 6.041984 33 1 0 0.858212 12.485143 3.442123 34 1 0 0.938894 7.978446 5.313665 35 1 0 -2.220436 8.942567 4.126741 36 1 0 -2.753934 7.027359 8.941880 37 1 0 -1.006066 6.846895 10.484570 38 1 0 0.661368 5.844245 11.989703 39 1 0 3.168028 4.938918 8.615836 40 1 0 1.476373 5.924407 7.102368 41 1 0 1.956659 8.728655 2.413371 42 1 0 0.456212 10.978440 -0.913369 43 1 0 -1.590927 11.560774 0.437819 44 1 0 -0.943683 11.046091 4.885628 45 1 0 -0.221439 10.056416 6.167723 46 1 0 -0.473965 6.482388 3.610610 47 1 0 -2.250586 6.482303 3.596841 48 1 0 -1.354446 7.413702 2.384651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886455 0.000000 3 F 8.726440 5.419547 0.000000 4 O 4.656055 4.243227 4.784639 0.000000 5 N 5.459583 3.888345 5.519186 2.832995 0.000000 6 N 5.960179 5.195694 6.135307 3.098929 1.351925 7 N 7.649176 5.320005 5.424935 4.431773 2.190402 8 N 2.553791 5.242020 7.434832 2.780605 4.359869 9 N 9.350753 12.650794 13.168951 9.009430 10.095307 10 C 7.239771 5.846967 6.033069 4.034664 2.081782 11 C 6.608358 4.013547 5.061457 3.746332 1.345860 12 C 4.091771 3.024428 5.797190 2.419667 1.445401 13 C 4.033893 2.886153 4.877741 1.402121 2.487122 14 C 2.847317 2.997614 5.891646 2.439631 3.844844 15 C 3.720380 3.815134 5.636182 2.944711 5.042364 16 C 1.735117 4.209541 7.182101 2.950093 4.268566 17 C 1.718879 6.304907 9.546343 4.999041 5.921725 18 C 2.540448 6.319910 8.804308 4.095517 5.323797 19 C 8.194161 11.537925 12.271648 7.979229 9.101605 20 C 3.987052 7.603539 9.503052 4.766110 6.015210 21 C 4.706206 8.672676 10.838110 6.074566 6.981140 22 C 6.080258 9.898009 11.634333 6.957539 7.881532 23 C 6.762720 10.174957 11.228920 6.763091 7.935245 24 C 6.292408 9.285167 9.945504 5.617213 7.098136 25 C 4.975426 7.970402 9.011710 4.487533 6.090159 26 C 5.259653 2.375616 3.621336 2.354911 2.986436 27 C 6.427764 3.624193 2.346234 2.640916 3.600630 28 C 7.597046 4.077290 1.342263 4.025413 4.604499 29 C 7.835343 3.615372 2.349358 4.938393 5.082551 30 C 6.912113 2.342801 3.606434 4.791332 4.665571 31 C 5.588159 1.356026 4.063822 3.681326 3.656136 32 H 8.031850 6.921956 6.678338 4.766123 3.123132 33 H 6.782270 3.395179 4.818296 4.214636 2.134648 34 H 4.155578 4.786572 5.732835 0.972482 3.190478 35 H 2.843418 2.271465 6.225968 3.355771 4.121947 36 H 2.455863 7.214275 10.624905 6.061840 6.846702 37 H 4.433985 8.670261 11.353867 6.571964 7.222950 38 H 6.780586 10.751070 12.671872 7.974061 8.718145 39 H 7.115261 9.735199 9.797376 5.807171 7.434034 40 H 4.912881 7.366752 8.021934 3.651020 5.615964 41 H 6.573623 4.512091 2.588928 2.240880 3.710277 42 H 8.869806 4.502199 2.592352 5.981273 6.044417 43 H 7.347686 2.554065 4.505233 5.760735 5.401274 44 H 4.135042 2.330428 6.127820 3.358908 2.077028 45 H 3.528575 3.861682 6.737911 2.719148 2.041215 46 H 4.214374 4.655929 5.523092 2.601618 5.155413 47 H 3.473386 4.392224 6.613754 3.931066 5.953213 48 H 4.613672 3.484738 4.916319 3.335424 5.240004 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441884 6.403684 0.000000 9 N 9.104547 11.182892 7.626752 0.000000 10 C 1.319754 1.359458 5.723259 9.871143 0.000000 11 C 2.204434 1.319379 5.634071 11.260349 2.086134 12 C 2.432265 3.600477 3.344655 9.971320 3.469395 13 C 3.305755 4.368205 2.961317 9.982315 4.271648 14 C 4.623513 5.865012 2.476135 10.041741 5.719108 15 C 5.743372 6.869834 3.183139 10.375428 6.752345 16 C 4.730918 6.420708 1.301996 8.886630 5.989526 17 C 6.040645 8.046855 2.304972 7.760691 7.359116 18 C 5.239369 7.352378 1.379460 6.863597 6.542331 19 C 8.177826 10.315088 6.484464 1.159420 9.030537 20 C 5.602622 7.831880 2.463179 5.388915 6.823783 21 C 6.480118 8.736945 3.725845 4.831308 7.663571 22 C 7.191453 9.445641 4.870805 3.508376 8.264801 23 C 7.127211 9.330757 5.081006 2.595465 8.101610 24 C 6.334679 8.484060 4.247697 3.511229 7.305494 25 C 5.522251 7.695721 2.868434 4.834146 6.626554 26 C 4.020052 4.286163 4.427754 11.329737 4.613316 27 C 4.367128 4.326211 5.198900 11.513035 4.689739 28 C 5.435690 4.868507 6.550222 12.830378 5.513541 29 C 6.128863 5.347132 7.216629 13.909487 6.199112 30 C 5.887624 5.310861 6.686543 13.767515 6.141263 31 C 4.901447 4.801151 5.354352 12.542150 5.398323 32 H 2.098379 2.150395 6.350513 9.574678 1.080539 33 H 3.232475 2.146914 6.115713 12.202443 3.146021 34 H 3.212659 4.941441 1.960328 8.143965 4.318776 35 H 5.104881 6.114232 3.317386 10.935160 6.144796 36 H 6.909197 8.944477 3.347115 7.715654 8.217012 37 H 6.837659 9.056067 4.064107 5.635128 8.049718 38 H 8.006645 10.246870 5.828341 3.487888 9.050212 39 H 6.605265 8.632693 4.888555 3.493140 7.450548 40 H 5.142003 7.194518 2.523624 5.648772 6.215561 41 H 4.151485 4.379201 4.951119 10.715903 4.479026 42 H 7.066594 6.056280 8.291729 14.913563 7.010199 43 H 6.685191 5.999113 7.442730 14.673234 6.918183 44 H 3.256684 3.977596 4.043253 10.887889 4.123884 45 H 2.505030 4.191718 2.731811 9.124698 3.742357 46 H 5.631651 6.881622 3.003826 9.653054 6.619997 47 H 6.647483 7.870053 3.484808 10.568188 7.721687 48 H 6.080336 6.861188 4.186359 11.334220 6.941880 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336635 1.553672 0.000000 14 C 4.762020 2.550962 1.564250 0.000000 15 C 5.833520 3.921582 2.559086 1.535410 0.000000 16 C 5.437228 2.966185 2.521810 1.506226 2.487757 17 C 7.211974 4.770225 4.811728 3.916948 4.686610 18 C 6.651802 4.352377 4.260636 3.669834 4.361316 19 C 10.305139 8.899074 8.902492 8.914165 9.277636 20 C 7.349492 5.317516 5.267857 4.932936 5.495874 21 C 8.317107 6.335213 6.496781 6.138647 6.788379 22 C 9.185898 7.409306 7.560832 7.335597 7.902877 23 C 9.189383 7.607931 7.598933 7.531713 7.942842 24 C 8.321119 6.784890 6.581415 6.591862 6.877748 25 C 7.358434 5.597858 5.332408 5.232015 5.567024 26 C 3.216635 2.511576 1.526218 2.538024 3.006113 27 C 3.580957 3.564147 2.532107 3.629929 3.685472 28 C 4.220058 4.699076 3.806069 4.780683 4.691499 29 C 4.542602 5.060203 4.349725 5.134364 5.134203 30 C 4.255349 4.381188 3.848757 4.428262 4.667721 31 C 3.599613 3.107412 2.563106 3.124959 3.631341 32 H 3.129124 4.455196 5.201346 6.626725 7.605999 33 H 1.080602 2.859968 3.521826 4.816888 5.830564 34 H 4.312290 2.637340 1.925017 2.510560 3.102121 35 H 4.890795 2.755433 2.167088 1.092521 2.155598 36 H 8.137379 5.728430 5.870730 4.953823 5.686769 37 H 8.555221 6.479450 6.781946 6.302901 7.068889 38 H 10.013909 8.261030 8.516903 8.265688 8.884575 39 H 8.574054 7.250964 6.928470 7.068253 7.214777 40 H 6.824514 5.132203 4.629171 4.609166 4.786276 41 H 3.866274 3.800721 2.722467 3.871718 3.835262 42 H 5.366256 6.104459 5.432529 6.186611 6.103299 43 H 4.921761 5.064278 4.697787 5.102223 5.381306 44 H 2.748690 1.090823 2.189077 2.815706 4.233317 45 H 3.312149 1.090551 2.180854 2.756623 4.192755 46 H 5.999135 4.214098 2.776111 2.167618 1.091814 47 H 6.795990 4.718347 3.511371 2.173252 1.092585 48 H 5.799676 4.243668 2.823010 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614949 5.704188 0.000000 20 C 3.596193 2.537572 1.474788 4.229501 0.000000 21 C 4.717045 3.035906 2.503715 3.720472 1.399704 22 C 5.972914 4.412311 3.775664 2.453975 2.420679 23 C 6.317339 5.203703 4.268155 1.436046 2.793456 24 C 5.537447 4.938046 3.764285 2.455228 2.420246 25 C 4.154600 3.755562 2.486372 3.722112 1.399242 26 C 3.866639 6.242942 5.753667 10.278335 6.758716 27 C 4.884785 7.246046 6.565726 10.526857 7.380036 28 C 6.140779 8.539157 7.919683 11.864975 8.761946 29 C 6.585650 8.989624 8.556582 12.904599 9.549831 30 C 5.872364 8.207768 7.956100 12.711697 9.085129 31 C 4.525015 6.841380 6.597616 11.465427 7.750611 32 H 6.780049 7.966955 7.062574 8.828972 7.132811 33 H 5.700985 7.616103 7.188859 11.217052 8.037713 34 H 2.481465 4.224680 3.204921 7.087592 3.796198 35 H 2.119683 4.264087 4.328119 9.794124 5.699112 36 H 3.490838 1.079675 2.207518 6.609673 2.938111 37 H 4.822418 2.754804 2.728488 4.585927 2.160049 38 H 6.860748 5.079422 4.649799 2.673080 3.404079 39 H 6.179347 5.874709 4.633344 2.675293 3.403526 40 H 3.775079 4.020375 2.684436 4.596281 2.149502 41 H 4.907961 7.152625 6.297679 9.772816 6.925312 42 H 7.651337 10.057706 9.634829 13.924535 10.622261 43 H 6.514103 8.762519 8.651962 13.599467 9.855859 44 H 3.363599 5.099487 4.955988 9.799465 6.064720 45 H 2.570058 3.919323 3.501423 8.039241 4.420372 46 H 2.772231 4.812525 4.207007 8.592390 5.106199 47 H 2.698700 4.503837 4.416064 9.461403 5.608332 48 H 3.440158 5.718011 5.414208 10.252396 6.540134 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012318 9.052141 9.014315 7.922932 6.718123 27 C 8.692138 9.598377 9.362285 8.159006 7.080250 28 C 10.075368 10.982265 10.724396 9.501497 8.446412 29 C 10.825143 11.831694 11.701234 10.534193 9.397799 30 C 10.295006 11.401538 11.433202 10.360120 9.134945 31 C 8.937164 10.067616 10.158349 9.135143 7.878171 32 H 7.880250 8.311933 8.044934 7.305222 6.819328 33 H 9.037144 9.991914 10.050008 9.160547 8.115502 34 H 5.110732 5.994687 5.835180 4.726571 3.549374 35 H 6.792848 8.061729 8.388440 7.536655 6.163749 36 H 2.942332 4.260799 5.270692 5.277377 4.277876 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256296 9.047659 8.679521 7.423658 6.446599 42 H 11.903496 12.899096 12.741059 11.554610 10.439825 43 H 11.018191 12.176879 12.292362 11.266028 10.008227 44 H 7.000132 8.154179 8.478692 7.726744 6.501432 45 H 5.336865 6.428466 6.730354 6.030513 4.854744 46 H 6.465624 7.451451 7.321046 6.159150 4.928335 47 H 6.815419 7.970569 8.111168 7.135691 5.820620 48 H 7.845772 8.947524 8.940217 7.825703 6.543638 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588974 5.528942 6.322409 7.096236 7.144138 33 H 3.023819 3.480654 3.855740 3.864074 3.446801 34 H 3.197692 3.607133 4.991968 5.875993 5.636103 35 H 2.754825 4.036849 4.995666 5.051043 4.095083 36 H 7.296108 8.320885 9.608742 10.028330 9.201688 37 H 8.305303 9.125394 10.493544 11.128369 10.474036 38 H 10.022490 10.613269 11.997757 12.816787 12.340952 39 H 8.154248 8.206751 9.497241 10.623169 10.590196 40 H 5.914921 6.162787 7.507623 8.508317 8.336458 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742122 3.978634 4.912115 4.969500 4.043584 45 H 3.460850 4.470140 5.690293 6.118079 5.425900 46 H 3.332963 3.680906 4.777378 5.484313 5.256251 47 H 4.013245 4.746120 5.673326 5.998705 5.435540 48 H 2.670725 3.206780 3.962167 4.280346 3.887622 31 32 33 34 35 31 C 0.000000 32 H 6.439368 0.000000 33 H 2.994051 4.160185 0.000000 34 H 4.436749 4.953802 4.880522 0.000000 35 H 2.819291 7.125995 4.743061 3.509941 0.000000 36 H 7.838016 8.775841 8.548821 5.263600 5.209435 37 H 9.094848 8.332791 9.212027 5.639285 6.803568 38 H 10.992840 9.053417 10.825960 7.014366 8.929198 39 H 9.440676 7.361033 9.436529 5.011198 8.075688 40 H 7.137044 6.476364 7.538089 2.776224 5.624059 41 H 3.366583 5.174906 4.046742 3.163916 4.519903 42 H 3.386850 7.860341 4.626237 6.928845 6.059038 43 H 2.134960 7.939557 3.984794 6.557968 4.567213 44 H 2.809865 5.157837 2.720552 3.624604 2.575039 45 H 4.109252 4.588653 3.807002 2.528586 3.066311 46 H 4.263250 7.366520 6.151110 2.671096 3.060887 47 H 4.439923 8.572597 6.761853 3.919019 2.516863 48 H 3.085713 7.837848 5.633260 3.762641 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338269 0.000000 38 H 4.727924 2.459891 0.000000 39 H 6.287887 4.955361 4.299528 0.000000 40 H 4.742974 4.295670 4.955472 2.474565 0.000000 41 H 8.228337 8.801308 10.084827 7.368860 5.484631 42 H 11.092431 12.211509 13.888532 11.603255 9.530793 43 H 9.706879 11.113053 13.084249 11.548879 9.251658 44 H 5.990025 6.998950 8.950043 8.253374 6.082948 45 H 4.825418 5.436160 7.239971 6.608369 4.563949 46 H 5.823890 6.904153 8.479705 6.379553 4.038258 47 H 5.396285 7.008750 8.906556 7.545444 5.146862 48 H 6.716032 8.127197 9.939000 8.087336 5.699859 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460330 5.965957 4.524028 0.000000 45 H 4.538967 7.172950 6.080329 1.773376 0.000000 46 H 3.519521 6.445627 6.091323 4.761690 4.401849 47 H 4.914021 6.919827 6.017095 4.919058 4.847799 48 H 3.562772 5.182932 4.587405 4.429206 4.751766 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729499 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5805329375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5380821695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000019 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 6.88D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1286 223. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1286 223. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 0.000000610 0.000000254 2 9 0.000000171 0.000000859 0.000000754 3 9 -0.000000179 0.000000873 -0.000000047 4 8 -0.000000013 -0.000000652 0.000000646 5 7 0.000001173 0.000000177 0.000001115 6 7 0.000000245 0.000000061 0.000000085 7 7 0.000000734 0.000000416 0.000000368 8 7 0.000000320 -0.000000129 -0.000000479 9 7 -0.000000143 -0.000002320 -0.000001017 10 6 0.000000455 -0.000001620 0.000000564 11 6 0.000000327 0.000000146 0.000000521 12 6 -0.000000244 0.000000167 0.000000470 13 6 0.000000180 0.000000531 0.000000441 14 6 -0.000000519 0.000000233 0.000000059 15 6 -0.000000476 0.000000748 -0.000000463 16 6 -0.000000238 0.000000592 0.000000114 17 6 -0.000000461 -0.000000303 -0.000000292 18 6 -0.000000395 -0.000000098 0.000000101 19 6 0.000000015 -0.000001354 -0.000001265 20 6 0.000000111 -0.000000761 -0.000000306 21 6 -0.000000040 -0.000001109 -0.000000150 22 6 -0.000000123 -0.000001165 -0.000000665 23 6 -0.000000505 -0.000001516 -0.000000965 24 6 -0.000000086 -0.000001254 -0.000000884 25 6 -0.000000054 -0.000000712 -0.000000649 26 6 -0.000000211 0.000000653 0.000000223 27 6 -0.000000156 0.000000506 0.000000029 28 6 -0.000000181 0.000000684 0.000000358 29 6 -0.000000243 0.000001428 0.000000399 30 6 -0.000000005 0.000001237 0.000000685 31 6 0.000000233 0.000000921 0.000000502 32 1 0.000000643 -0.000000538 0.000000473 33 1 0.000000620 0.000000274 0.000001000 34 1 -0.000000008 0.000000304 -0.000000734 35 1 -0.000000058 0.000000677 0.000000401 36 1 0.000000164 -0.000000292 -0.000000221 37 1 0.000000260 -0.000000905 -0.000000304 38 1 0.000000054 -0.000001576 -0.000000676 39 1 -0.000000305 -0.000001088 -0.000001050 40 1 -0.000000264 -0.000000500 -0.000000750 41 1 -0.000000296 0.000000426 -0.000000115 42 1 -0.000000158 0.000001394 0.000000508 43 1 0.000000150 0.000001524 0.000000774 44 1 0.000000467 0.000000335 0.000000697 45 1 0.000000289 -0.000000148 0.000000297 46 1 -0.000000526 0.000000532 -0.000000376 47 1 -0.000000490 0.000000816 -0.000000246 48 1 -0.000000434 0.000000914 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002320 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000677 RMS 0.000000150 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 DE= -4.82D-11 DEPred=-2.60D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00021 0.00257 0.00268 0.00425 Eigenvalues --- 0.00480 0.00640 0.00719 0.01285 0.01405 Eigenvalues --- 0.01512 0.01561 0.01644 0.01738 0.01853 Eigenvalues --- 0.01974 0.01999 0.02046 0.02129 0.02141 Eigenvalues --- 0.02170 0.02187 0.02228 0.02294 0.02332 Eigenvalues --- 0.02395 0.02414 0.02474 0.02552 0.02813 Eigenvalues --- 0.03101 0.03210 0.03319 0.04111 0.04260 Eigenvalues --- 0.04544 0.04891 0.05185 0.05190 0.05475 Eigenvalues --- 0.05561 0.05745 0.06280 0.06473 0.06946 Eigenvalues --- 0.07573 0.08075 0.08231 0.09257 0.10928 Eigenvalues --- 0.11623 0.12500 0.12927 0.13172 0.13777 Eigenvalues --- 0.14237 0.14707 0.14833 0.15034 0.15254 Eigenvalues --- 0.15581 0.15729 0.15856 0.15946 0.16428 Eigenvalues --- 0.16462 0.17278 0.17988 0.19149 0.19554 Eigenvalues --- 0.19687 0.20500 0.20712 0.21676 0.21932 Eigenvalues --- 0.22156 0.22628 0.22886 0.23305 0.23440 Eigenvalues --- 0.24395 0.24537 0.24854 0.25814 0.26258 Eigenvalues --- 0.27245 0.28031 0.28915 0.29375 0.29985 Eigenvalues --- 0.30582 0.31292 0.32383 0.33521 0.34000 Eigenvalues --- 0.34331 0.34506 0.34619 0.34972 0.35036 Eigenvalues --- 0.35224 0.35421 0.35559 0.35599 0.35661 Eigenvalues --- 0.35916 0.36199 0.36377 0.36638 0.36768 Eigenvalues --- 0.37042 0.37530 0.38017 0.39297 0.41150 Eigenvalues --- 0.41358 0.42756 0.43101 0.44159 0.44630 Eigenvalues --- 0.45036 0.45836 0.46962 0.47508 0.47630 Eigenvalues --- 0.48536 0.48863 0.49682 0.50769 0.50938 Eigenvalues --- 0.51343 0.52647 0.53262 0.54610 0.57602 Eigenvalues --- 0.59115 0.63321 1.27262 Eigenvalue 1 is 3.46D-10 Eigenvector: D16 D15 D48 D66 D50 1 -0.27967 -0.26251 0.23982 -0.23374 0.23161 D64 D52 D14 D68 D65 1 -0.23130 0.21926 -0.21635 -0.19942 -0.19754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 184 183 182 181 180 RFO step: Lambda=-1.37118167D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.38671 0.58111 -0.00102 0.02247 0.01073 Iteration 1 RMS(Cart)= 0.00019187 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 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00001 0.00001 3.24822 R3 2.56252 0.00000 0.00000 0.00001 0.00001 2.56252 R4 2.53651 0.00000 0.00000 -0.00001 -0.00001 2.53650 R5 2.64963 0.00000 0.00000 -0.00002 -0.00002 2.64961 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83773 R7 2.55477 0.00000 0.00000 0.00002 0.00002 2.55479 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54330 R9 2.73141 0.00000 0.00000 -0.00001 -0.00001 2.73140 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 -0.00001 -0.00001 2.49326 R13 2.46042 0.00000 0.00000 -0.00001 -0.00001 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 -0.00001 -0.00001 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 -0.00001 -0.00001 2.95600 R22 2.88413 0.00000 0.00000 -0.00002 -0.00002 2.88412 R23 2.90151 0.00000 0.00000 -0.00002 -0.00002 2.90149 R24 2.84635 0.00000 0.00000 0.00002 0.00002 2.84637 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06468 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71373 0.00000 0.00000 0.00002 0.00002 2.71375 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 -0.00002 -0.00001 2.64417 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00003 0.00002 2.64417 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00002 0.00002 2.64308 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R42 2.04768 0.00000 0.00000 -0.00001 -0.00001 2.04767 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 -0.00001 -0.00001 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 -0.00001 -0.00001 2.61771 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61559 0.00000 0.00000 0.00001 0.00001 2.61561 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00001 0.00001 1.56241 A2 1.86624 0.00000 0.00000 0.00001 0.00001 1.86625 A3 1.91282 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.10773 0.00000 0.00000 -0.00002 -0.00002 2.10771 A5 2.26041 0.00000 0.00000 0.00001 0.00001 2.26042 A6 1.78667 0.00000 0.00000 -0.00001 -0.00001 1.78666 A7 1.78515 0.00000 0.00000 0.00001 0.00001 1.78516 A8 1.95873 0.00000 0.00000 0.00002 0.00002 1.95875 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 -0.00001 -0.00001 2.12207 A11 2.15017 0.00000 0.00000 0.00001 0.00001 2.15019 A12 1.92920 0.00000 0.00000 -0.00001 -0.00001 1.92919 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90520 A17 1.85636 0.00000 0.00000 0.00002 0.00002 1.85638 A18 1.92897 0.00000 0.00000 -0.00002 -0.00002 1.92895 A19 1.91795 0.00000 0.00000 0.00002 0.00002 1.91797 A20 1.89844 0.00000 0.00000 -0.00001 -0.00001 1.89843 A21 1.91615 0.00000 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2.09618 0.00000 0.00000 -0.00001 -0.00001 2.09617 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09319 0.00000 0.00000 -0.00001 -0.00001 2.09318 A62 2.10022 0.00000 0.00000 0.00001 0.00001 2.10024 A63 2.10591 0.00000 0.00000 0.00001 0.00001 2.10593 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 -0.00001 -0.00001 2.09343 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 -0.00001 -0.00001 2.04448 A69 2.09336 0.00000 0.00000 0.00001 0.00001 2.09337 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 -0.00001 -0.00001 2.10222 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07081 A73 2.07573 0.00000 0.00000 0.00001 0.00001 2.07575 A74 2.13663 0.00000 0.00000 -0.00001 -0.00001 2.13662 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 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-0.00003 -0.00003 3.13314 D105 -0.02554 0.00000 0.00000 0.00001 0.00000 -0.02553 D106 3.10529 0.00000 0.00000 -0.00003 -0.00003 3.10525 D107 -3.13267 0.00000 0.00000 0.00005 0.00004 -3.13263 D108 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00184 D109 3.14048 0.00000 0.00000 -0.00002 -0.00002 3.14046 D110 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00002 0.00002 -3.13148 D113 -3.14111 0.00000 0.00000 0.00002 0.00002 -3.14108 D114 -0.00087 0.00000 0.00000 -0.00001 -0.00001 -0.00088 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 -0.00003 -0.00003 3.13884 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00003 0.00003 -3.13980 D120 0.00109 0.00000 0.00000 0.00003 0.00003 0.00111 D121 3.13226 0.00000 0.00000 -0.00004 -0.00004 3.13222 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 -0.00004 -0.00004 -0.00871 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000787 0.000006 NO RMS Displacement 0.000192 0.000004 NO Predicted change in Energy=-9.045006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989352 7.925614 6.668401 2 9 0 -2.028110 10.802563 2.837269 3 9 0 2.391141 9.503621 -0.018343 4 8 0 1.075227 8.397671 4.446808 5 7 0 1.120236 11.155952 5.091746 6 7 0 2.129950 10.893005 5.951436 7 7 0 2.734263 12.507058 4.485739 8 7 0 -0.506300 7.358006 6.483873 9 7 0 3.780785 4.284097 11.992058 10 6 0 3.069242 11.727745 5.548087 11 6 0 1.502118 12.113140 4.226129 12 6 0 -0.106657 10.393147 5.136812 13 6 0 -0.065871 9.168182 4.181988 14 6 0 -1.361439 8.310795 4.364352 15 6 0 -1.360659 7.093312 3.428834 16 6 0 -1.492544 7.854167 5.793705 17 6 0 -2.206061 7.239960 8.036206 18 6 0 -0.887193 7.011752 7.763690 19 6 0 2.993735 4.748990 11.278845 20 6 0 0.112519 6.436699 8.682869 21 6 0 -0.105024 6.412449 10.065350 22 6 0 0.834047 5.857517 10.919756 23 6 0 2.016752 5.323160 10.396749 24 6 0 2.249775 5.351589 9.017931 25 6 0 1.301730 5.905337 8.171705 26 6 0 0.050694 9.656784 2.740810 27 6 0 1.176476 9.341525 1.982432 28 6 0 1.295349 9.822181 0.688352 29 6 0 0.327080 10.619435 0.100385 30 6 0 -0.801633 10.940834 0.845935 31 6 0 -0.918405 10.458458 2.138012 32 1 0 4.029036 11.780989 6.041568 33 1 0 0.858179 12.485188 3.442150 34 1 0 0.938870 7.978371 5.313595 35 1 0 -2.220487 8.942636 4.126839 36 1 0 -2.753998 7.027051 8.941818 37 1 0 -1.006268 6.846563 10.484576 38 1 0 0.661169 5.843984 11.989759 39 1 0 3.168239 4.939327 8.616002 40 1 0 1.476582 5.924753 7.102499 41 1 0 1.956697 8.728779 2.413394 42 1 0 0.456286 10.978651 -0.913285 43 1 0 -1.590944 11.560815 0.437845 44 1 0 -0.943607 11.046070 4.885623 45 1 0 -0.221362 10.056399 6.167706 46 1 0 -0.474126 6.482461 3.610437 47 1 0 -2.250749 6.482382 3.596881 48 1 0 -1.354756 7.413845 2.384633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886553 0.000000 3 F 8.726531 5.419552 0.000000 4 O 4.656084 4.243209 4.784593 0.000000 5 N 5.459820 3.888397 5.518913 2.833034 0.000000 6 N 5.960428 5.195737 6.134889 3.098876 1.351936 7 N 7.649406 5.320052 5.424492 4.431814 2.190392 8 N 2.553777 5.242003 7.434893 2.780605 4.359819 9 N 9.350761 12.650843 13.169065 9.009568 10.095307 10 C 7.240019 5.847008 6.032553 4.034638 2.081783 11 C 6.608583 4.013608 5.061175 3.746417 1.345859 12 C 4.091994 3.024484 5.797057 2.419685 1.445395 13 C 4.033976 2.886149 4.877725 1.402113 2.487115 14 C 2.847299 2.997556 5.891748 2.439608 3.844831 15 C 3.720237 3.814969 5.636365 2.944684 5.042336 16 C 1.735118 4.209558 7.182172 2.950081 4.268623 17 C 1.718882 6.304979 9.546423 4.999093 5.921916 18 C 2.540449 6.319935 8.804369 4.095555 5.323857 19 C 8.194173 11.537976 12.271760 7.979365 9.101613 20 C 3.987048 7.603559 9.503116 4.766175 6.015231 21 C 4.706196 8.672746 10.838222 6.074711 6.981320 22 C 6.080249 9.898082 11.634458 6.957701 7.881688 23 C 6.762723 10.174994 11.229005 6.763201 7.935254 24 C 6.292404 9.285150 9.945532 5.617236 7.097987 25 C 4.975423 7.970375 9.011734 4.487526 6.089995 26 C 5.259733 2.375614 3.621336 2.354880 2.986356 27 C 6.427848 3.624190 2.346228 2.640882 3.600436 28 C 7.597145 4.077300 1.342258 4.025379 4.604290 29 C 7.835447 3.615382 2.349358 4.938356 5.082384 30 C 6.912219 2.342814 3.606433 4.791301 4.665486 31 C 5.588251 1.356029 4.063824 3.681297 3.656104 32 H 8.032099 6.921984 6.677696 4.766034 3.123132 33 H 6.782470 3.395257 4.818166 4.214764 2.134645 34 H 4.155624 4.786567 5.732804 0.972484 3.190475 35 H 2.843418 2.271416 6.226102 3.355756 4.121922 36 H 2.455857 7.214356 10.624986 6.061904 6.846938 37 H 4.433978 8.670375 11.354014 6.572153 7.223259 38 H 6.780586 10.751177 12.672027 7.974263 8.718390 39 H 7.115264 9.735160 9.797375 5.807152 7.433782 40 H 4.912887 7.366688 8.021914 3.650904 5.615652 41 H 6.573702 4.512087 2.588912 2.240847 3.710041 42 H 8.869917 4.502209 2.592354 5.981233 6.044226 43 H 7.347792 2.554074 4.505236 5.760706 5.401222 44 H 4.135289 2.330493 6.127689 3.358908 2.077019 45 H 3.528840 3.861723 6.737799 2.719193 2.041223 46 H 4.214285 4.655742 5.523151 2.601546 5.155364 47 H 3.473138 4.392100 6.613990 3.931008 5.953185 48 H 4.613511 3.484494 4.916624 3.335461 5.239981 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441792 6.403634 0.000000 9 N 9.104506 11.182894 7.626803 0.000000 10 C 1.319754 1.359457 5.723182 9.871117 0.000000 11 C 2.204447 1.319375 5.634043 11.260368 2.086141 12 C 2.432258 3.600464 3.344602 9.971313 3.469385 13 C 3.305691 4.368193 2.961315 9.982396 4.271596 14 C 4.623466 5.864992 2.476174 10.041846 5.719066 15 C 5.743304 6.869795 3.183278 10.375690 6.752276 16 C 4.730949 6.420752 1.301993 8.886675 5.989560 17 C 6.040861 8.047046 2.304965 7.760684 7.359333 18 C 5.239422 7.352435 1.379458 6.863615 6.542390 19 C 8.177795 10.315097 6.484518 1.159416 9.030521 20 C 5.602626 7.831903 2.463195 5.388933 6.823800 21 C 6.480338 8.737155 3.725867 4.831314 7.663812 22 C 7.191641 9.445834 4.870837 3.508383 8.265016 23 C 7.127187 9.330769 5.081042 2.595472 8.101603 24 C 6.334433 8.483881 4.247718 3.511262 7.305252 25 C 5.521990 7.695532 2.868449 4.834173 6.626304 26 C 4.019909 4.286069 4.427769 11.329824 4.613168 27 C 4.366828 4.325950 5.198947 11.513149 4.689404 28 C 5.435373 4.868181 6.550279 12.830492 5.513157 29 C 6.128620 5.346866 7.216672 13.909582 6.198812 30 C 5.887496 5.310724 6.686570 13.767598 6.141102 31 C 4.901377 4.801100 5.354357 12.542222 5.398243 32 H 2.098372 2.150400 6.350408 9.574620 1.080538 33 H 3.232486 2.146915 6.115707 12.202477 3.146028 34 H 3.212569 4.941436 1.960337 8.144078 4.318712 35 H 5.104840 6.114201 3.317393 10.935215 6.144755 36 H 6.909482 8.944726 3.347114 7.715643 8.217303 37 H 6.838049 9.056425 4.064132 5.635123 8.050133 38 H 8.006952 10.247175 5.828382 3.487873 9.050558 39 H 6.604864 8.632379 4.888580 3.493178 7.450136 40 H 5.141533 7.194160 2.523635 5.648795 6.215101 41 H 4.151100 4.378883 4.951179 10.716030 4.478600 42 H 7.066320 6.055961 8.291778 14.913659 7.009851 43 H 6.685111 5.999020 7.442748 14.673307 6.918076 44 H 3.256707 3.977577 4.043198 10.887863 4.123893 45 H 2.505065 4.191714 2.731753 9.124677 3.742379 46 H 5.631552 6.881546 3.004039 9.653426 6.619890 47 H 6.647408 7.870014 3.484901 10.568389 7.721615 48 H 6.080280 6.861161 4.186498 11.334537 6.941825 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336663 1.553670 0.000000 14 C 4.762026 2.550953 1.564246 0.000000 15 C 5.833510 3.921558 2.559062 1.535402 0.000000 16 C 5.437292 2.966244 2.521836 1.506236 2.487752 17 C 7.212154 4.770385 4.811803 3.916962 4.686586 18 C 6.651865 4.352420 4.260675 3.669867 4.361399 19 C 10.305165 8.899073 8.902574 8.914270 9.277891 20 C 7.349524 5.317522 5.267898 4.932989 5.496024 21 C 8.317289 6.335334 6.496888 6.138704 6.788486 22 C 9.186064 7.409406 7.560944 7.335670 7.903027 23 C 9.189408 7.607928 7.598998 7.531796 7.943059 24 C 8.320993 6.784774 6.581409 6.591932 6.877997 25 C 7.358298 5.597729 5.332385 5.232078 5.567264 26 C 3.216596 2.511536 1.526208 2.538048 3.006107 27 C 3.580791 3.564049 2.532098 3.630008 3.685592 28 C 4.219848 4.698980 3.806065 4.780772 4.691625 29 C 4.542426 5.060131 4.349716 5.134426 5.134255 30 C 4.255265 4.381161 3.848752 4.428289 4.667687 31 C 3.599602 3.107411 2.563096 3.124952 3.631255 32 H 3.129131 4.455182 5.201256 6.626652 7.605886 33 H 1.080601 2.859969 3.521897 4.816920 5.830587 34 H 4.312325 2.637332 1.925017 2.510576 3.102175 35 H 4.890781 2.755414 2.167090 1.092519 2.155578 36 H 8.137601 5.728620 5.870813 4.953829 5.686720 37 H 8.555524 6.479671 6.782099 6.302957 7.068944 38 H 10.014163 8.261194 8.517052 8.265769 8.884709 39 H 8.573829 7.250783 6.928431 7.068331 7.215073 40 H 6.824243 5.131970 4.629079 4.609231 4.786573 41 H 3.866076 3.800599 2.722458 3.871817 3.835455 42 H 5.366042 6.104375 5.432518 6.186682 6.103371 43 H 4.921706 5.064271 4.697781 5.102230 5.381229 44 H 2.748662 1.090821 2.189060 2.815677 4.233257 45 H 3.312142 1.090550 2.180867 2.756627 4.192768 46 H 5.999096 4.214061 2.776047 2.167606 1.091814 47 H 6.795983 4.718325 3.511347 2.173241 1.092582 48 H 5.799673 4.243640 2.823013 2.173442 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432112 0.000000 18 C 2.226423 1.365928 0.000000 19 C 7.736639 6.614947 5.704209 0.000000 20 C 3.596208 2.537561 1.474787 4.229522 0.000000 21 C 4.717067 3.035879 2.503715 3.720480 1.399703 22 C 5.972942 4.412286 3.775669 2.453982 2.420685 23 C 6.317371 5.203694 4.268165 1.436057 2.793467 24 C 5.537462 4.938037 3.764283 2.455266 2.420246 25 C 4.154611 3.755553 2.486365 3.722141 1.399234 26 C 3.866674 6.243012 5.753707 10.278422 6.758759 27 C 4.884843 7.246124 6.565784 10.526970 7.380099 28 C 6.140851 8.539245 7.919748 11.865088 8.762013 29 C 6.585714 8.989712 8.556640 12.904694 9.549887 30 C 5.872418 8.207855 7.956151 12.711780 9.085177 31 C 4.525047 6.841453 6.597652 11.465500 7.750645 32 H 6.780060 7.967181 7.062622 8.828925 7.132812 33 H 5.701057 7.616255 7.188917 11.217091 8.037746 34 H 2.481473 4.224743 3.204969 7.087706 3.796263 35 H 2.119695 4.264090 4.328126 9.794180 5.699127 36 H 3.490846 1.079675 2.207528 6.609666 2.938110 37 H 4.822448 2.754774 2.728495 4.585924 2.160051 38 H 6.860788 5.079404 4.649813 2.673064 3.404094 39 H 6.179365 5.874707 4.633347 2.675335 3.403530 40 H 3.775088 4.020378 2.684431 4.596307 2.149494 41 H 4.908025 7.152702 6.297743 9.772942 6.925384 42 H 7.651408 10.057798 9.634891 13.924631 10.622320 43 H 6.514150 8.762605 8.652008 13.599541 9.855900 44 H 3.363656 5.099651 4.956024 9.799447 6.064716 45 H 2.570137 3.919522 3.501482 8.039228 4.420379 46 H 2.772258 4.812571 4.207171 8.592757 5.106448 47 H 2.698648 4.503723 4.416086 9.461597 5.608421 48 H 3.440151 5.717975 5.414292 10.252699 6.540297 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407967 1.399237 0.000000 24 C 2.787039 2.424291 1.398659 0.000000 25 C 2.412885 2.787974 2.408528 1.386190 0.000000 26 C 8.012418 9.052249 9.014382 7.922935 6.718114 27 C 8.692255 9.598506 9.362374 8.159032 7.080266 28 C 10.075486 10.982394 10.724485 9.501527 8.446436 29 C 10.825248 11.831807 11.701309 10.534210 9.397812 30 C 10.295103 11.401641 11.433267 10.360129 9.134948 31 C 8.937252 10.067709 10.158404 9.135139 7.878157 32 H 7.880514 8.312171 8.044901 7.304908 6.819015 33 H 9.037295 9.992056 10.050044 9.160464 8.115409 34 H 5.110872 5.994835 5.835275 4.726580 3.549356 35 H 6.792860 8.061753 8.388478 7.536686 6.163777 36 H 2.942299 4.260765 5.270685 5.277377 4.277879 37 H 1.084641 2.134093 3.386313 3.871409 3.400314 38 H 2.147918 1.083964 2.155584 3.405567 3.871901 39 H 3.871040 3.405702 2.155067 1.084013 2.148122 40 H 3.393790 3.871540 3.392017 2.143647 1.083583 41 H 8.256423 9.047800 8.679620 7.423693 6.446624 42 H 11.903601 12.899208 12.741134 11.554630 10.439844 43 H 11.018280 12.176972 12.292419 11.266032 10.008226 44 H 7.000231 8.154256 8.478675 7.726627 6.501308 45 H 5.336998 6.428567 6.730343 6.030385 4.854600 46 H 6.465837 7.451712 7.321372 6.159505 4.928682 47 H 6.815432 7.970628 8.111323 7.135908 5.820833 48 H 7.845894 8.947701 8.940472 7.825995 6.543907 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406057 1.385570 0.000000 29 C 2.823993 2.428298 1.385231 0.000000 30 C 2.442498 2.786096 2.381921 1.390372 0.000000 31 C 1.394704 2.379132 2.721593 2.393548 1.384119 32 H 5.588780 5.528532 6.321938 7.095868 7.143936 33 H 3.023868 3.480618 3.855662 3.864000 3.446786 34 H 3.197678 3.607116 4.991952 5.875974 5.636091 35 H 2.754876 4.036948 4.995787 5.051147 4.095152 36 H 7.296183 8.320965 9.608833 10.028420 9.201779 37 H 8.305445 9.125549 10.493700 11.128513 10.474174 38 H 10.022633 10.613431 11.997918 12.816933 12.341089 39 H 8.154223 8.206747 9.497242 10.623160 10.590179 40 H 5.914857 6.162749 7.507601 8.508290 8.336421 41 H 2.145050 1.081632 2.146783 3.402975 3.867621 42 H 3.906949 3.403533 2.146320 1.083170 2.163018 43 H 3.409393 3.869058 3.378800 2.163075 1.083479 44 H 2.742074 3.978535 4.912017 4.969423 4.043552 45 H 3.460826 4.470068 5.690219 6.118021 5.425881 46 H 3.332868 3.680914 4.777379 5.484245 5.256122 47 H 4.013268 4.746263 5.673500 5.998824 5.435571 48 H 2.670753 3.207000 3.962386 4.280440 3.887568 31 32 33 34 35 31 C 0.000000 32 H 6.439255 0.000000 33 H 2.994104 4.160193 0.000000 34 H 4.436736 4.953682 4.880595 0.000000 35 H 2.819320 7.125937 4.743064 3.509948 0.000000 36 H 7.838095 8.776157 8.549002 5.263676 5.209427 37 H 9.094978 8.333257 9.212275 5.639468 6.803578 38 H 10.992968 9.053813 10.826173 7.014549 8.929228 39 H 9.440647 7.360504 9.436373 5.011164 8.075731 40 H 7.136986 6.475808 7.537896 2.776087 5.624099 41 H 3.366575 5.174381 4.046688 3.163898 4.520010 42 H 3.386855 7.859916 4.626120 6.928824 6.059151 43 H 2.134963 7.939419 3.984786 6.557957 4.567259 44 H 2.809856 5.157857 2.720498 3.624590 2.574997 45 H 4.109252 4.588682 3.806977 2.528605 3.066285 46 H 4.263093 7.366360 6.151104 2.671152 3.060867 47 H 4.439889 8.572480 6.761882 3.919025 2.516867 48 H 3.085594 7.837750 5.633288 3.762743 2.474262 36 37 38 39 40 36 H 0.000000 37 H 2.338212 0.000000 38 H 4.727892 2.459896 0.000000 39 H 6.287896 4.955364 4.299540 0.000000 40 H 4.742990 4.295663 4.955475 2.474562 0.000000 41 H 8.228417 8.801470 10.084999 7.368862 5.484595 42 H 11.092525 12.211652 13.888677 11.603251 9.530776 43 H 9.706970 11.113182 13.084376 11.548860 9.251623 44 H 5.990221 6.999147 8.950182 8.253200 6.082741 45 H 4.825650 5.436405 7.240139 6.608175 4.563699 46 H 5.823918 6.904312 8.479952 6.379950 4.038663 47 H 5.396134 7.008687 8.906583 7.545728 5.147164 48 H 6.715964 8.127258 9.939159 8.087687 5.700187 41 42 43 44 45 41 H 0.000000 42 H 4.287184 0.000000 43 H 4.950654 2.521035 0.000000 44 H 4.460214 5.965868 4.524018 0.000000 45 H 4.538873 7.172878 6.080323 1.773364 0.000000 46 H 3.519624 6.445576 6.091165 4.761621 4.401880 47 H 4.914218 6.919976 6.017086 4.919016 4.847798 48 H 3.563088 5.183047 4.587278 4.429114 4.751769 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773579 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327674 0.0729502 0.0654649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5799919768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5375410629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000260 -0.000076 0.000058 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3433 1991. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1619 1403. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000001874 0.000000760 0.000002761 2 9 0.000001643 -0.000000262 -0.000001950 3 9 0.000001424 0.000000245 -0.000002550 4 8 0.000005776 -0.000004262 0.000007459 5 7 0.000005204 -0.000004413 0.000009796 6 7 -0.000004419 0.000003883 -0.000007968 7 7 0.000006987 0.000003331 -0.000002057 8 7 0.000009644 -0.000004259 -0.000005450 9 7 0.000005086 -0.000004685 0.000004795 10 6 -0.000001542 -0.000004572 -0.000000736 11 6 0.000000300 -0.000001929 0.000005464 12 6 -0.000002194 0.000000580 0.000001289 13 6 -0.000002361 0.000000504 0.000005473 14 6 0.000001261 -0.000001510 0.000000804 15 6 0.000001213 -0.000002083 -0.000002166 16 6 -0.000004089 0.000008758 0.000002012 17 6 -0.000003436 0.000001097 -0.000004524 18 6 -0.000005202 0.000001805 0.000001930 19 6 -0.000009844 0.000002661 -0.000015811 20 6 -0.000002103 -0.000000704 -0.000000426 21 6 -0.000001444 0.000000207 0.000004592 22 6 0.000011222 -0.000004995 -0.000006361 23 6 -0.000005279 0.000001461 0.000000151 24 6 0.000002161 -0.000002814 0.000012859 25 6 0.000005052 -0.000004560 -0.000002575 26 6 -0.000002133 -0.000000254 -0.000006134 27 6 0.000002276 -0.000002042 0.000000118 28 6 -0.000000694 0.000000196 0.000007614 29 6 -0.000002768 0.000004950 -0.000002181 30 6 -0.000002536 -0.000001171 0.000006702 31 6 -0.000000845 0.000006581 -0.000004425 32 1 0.000000725 0.000002549 0.000001676 33 1 0.000000559 0.000000964 0.000000266 34 1 -0.000000292 0.000002459 -0.000002276 35 1 -0.000000721 0.000001339 0.000002857 36 1 0.000001178 -0.000000976 -0.000000122 37 1 -0.000000420 -0.000000527 -0.000000983 38 1 -0.000001287 -0.000000662 -0.000002681 39 1 -0.000001948 0.000000132 -0.000001345 40 1 -0.000000166 0.000000149 -0.000003277 41 1 -0.000000891 -0.000000160 -0.000000099 42 1 -0.000000985 0.000001157 -0.000001004 43 1 0.000000922 0.000001773 0.000000602 44 1 -0.000001125 0.000001849 -0.000000135 45 1 0.000001421 -0.000001622 0.000000903 46 1 -0.000000991 -0.000000049 -0.000001000 47 1 -0.000002240 -0.000001007 -0.000001126 48 1 -0.000000226 0.000000131 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015811 RMS 0.000003836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011013 RMS 0.000002439 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 DE= 3.88D-09 DEPred=-9.05D-11 R=-4.29D+01 Trust test=-4.29D+01 RLast= 7.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00137 0.00253 0.00341 0.00371 Eigenvalues --- 0.00538 0.00620 0.00729 0.00931 0.01361 Eigenvalues --- 0.01414 0.01527 0.01649 0.01781 0.01859 Eigenvalues --- 0.01934 0.01971 0.02055 0.02127 0.02133 Eigenvalues --- 0.02166 0.02185 0.02203 0.02230 0.02295 Eigenvalues --- 0.02327 0.02424 0.02465 0.02578 0.02806 Eigenvalues --- 0.02833 0.03217 0.03449 0.03923 0.04170 Eigenvalues --- 0.04528 0.04719 0.05146 0.05198 0.05342 Eigenvalues --- 0.05496 0.05571 0.06072 0.06508 0.06855 Eigenvalues --- 0.07634 0.07878 0.08376 0.08958 0.11195 Eigenvalues --- 0.12170 0.12414 0.13046 0.13296 0.13886 Eigenvalues --- 0.14324 0.14605 0.15032 0.15137 0.15194 Eigenvalues --- 0.15461 0.15706 0.15739 0.15939 0.16200 Eigenvalues --- 0.16648 0.17489 0.17996 0.18550 0.19594 Eigenvalues --- 0.19839 0.20438 0.20843 0.21439 0.21667 Eigenvalues --- 0.21876 0.22160 0.22822 0.22931 0.22967 Eigenvalues --- 0.23723 0.24398 0.24810 0.25665 0.26323 Eigenvalues --- 0.27469 0.27812 0.28918 0.29498 0.30250 Eigenvalues --- 0.30288 0.31433 0.32377 0.33607 0.33927 Eigenvalues --- 0.34204 0.34459 0.34644 0.34882 0.34899 Eigenvalues --- 0.35160 0.35430 0.35511 0.35553 0.35586 Eigenvalues --- 0.35766 0.36033 0.36090 0.36283 0.36742 Eigenvalues --- 0.37042 0.37404 0.38248 0.38769 0.40400 Eigenvalues --- 0.41240 0.41705 0.42771 0.43374 0.44912 Eigenvalues --- 0.45021 0.46319 0.46467 0.46976 0.47755 Eigenvalues --- 0.48098 0.49038 0.49285 0.50130 0.50748 Eigenvalues --- 0.51793 0.51935 0.52809 0.54213 0.57878 Eigenvalues --- 0.58960 0.63166 1.27469 Eigenvalue 1 is 4.35D-09 Eigenvector: D63 D16 D67 D15 D65 1 -0.22784 0.22370 -0.20819 0.19260 -0.19212 D60 D64 D54 D62 D56 1 0.18331 -0.18230 0.18171 0.18105 0.17945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 185 184 183 182 181 RFO step: Lambda=-2.60615608D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01029 0.41402 0.58837 -0.00264 -0.01004 Iteration 1 RMS(Cart)= 0.00017400 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 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24822 0.00000 -0.00001 -0.00001 -0.00001 3.24820 R3 2.56252 0.00000 -0.00001 0.00000 -0.00001 2.56252 R4 2.53650 0.00000 0.00001 0.00000 0.00001 2.53651 R5 2.64961 0.00001 0.00002 0.00000 0.00002 2.64963 R6 1.83773 0.00000 0.00000 0.00000 0.00000 1.83773 R7 2.55479 -0.00001 -0.00002 0.00000 -0.00002 2.55477 R8 2.54330 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73140 0.00000 0.00001 0.00000 0.00001 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00001 0.00000 0.00000 2.49326 R13 2.46041 0.00000 0.00001 0.00000 0.00000 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00001 0.00001 0.00000 0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 -0.00001 0.00000 2.93601 R19 2.06135 0.00000 0.00000 0.00000 0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00001 0.00000 0.00001 2.95600 R22 2.88412 0.00001 0.00002 0.00000 0.00002 2.88413 R23 2.90149 0.00001 0.00002 0.00000 0.00001 2.90150 R24 2.84637 -0.00001 -0.00002 0.00000 -0.00002 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00001 0.00000 0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71375 -0.00001 -0.00002 0.00000 -0.00002 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64417 0.00001 0.00001 0.00000 0.00001 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64417 -0.00001 -0.00003 0.00000 -0.00003 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64308 -0.00001 -0.00002 0.00000 -0.00002 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04849 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04767 0.00000 0.00001 0.00000 0.00001 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00001 0.00000 0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00001 0.00001 0.00000 0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61561 -0.00001 -0.00001 0.00000 -0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 -0.00001 0.00000 0.00000 1.56241 A2 1.86625 0.00000 -0.00001 0.00000 -0.00001 1.86624 A3 1.91282 0.00000 -0.00001 0.00000 0.00000 1.91282 A4 2.10771 0.00000 0.00002 -0.00001 0.00001 2.10772 A5 2.26042 0.00000 -0.00001 0.00001 0.00000 2.26042 A6 1.78666 0.00000 0.00001 0.00000 0.00001 1.78667 A7 1.78516 -0.00001 -0.00001 0.00000 -0.00001 1.78515 A8 1.95875 -0.00001 -0.00002 0.00000 -0.00002 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12207 0.00000 0.00001 0.00000 0.00001 2.12208 A11 2.15019 0.00000 -0.00001 0.00000 -0.00001 2.15017 A12 1.92919 0.00000 0.00001 0.00000 0.00001 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14410 A14 2.20989 0.00000 -0.00001 0.00000 -0.00001 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90520 A17 1.85638 0.00000 -0.00002 -0.00001 -0.00002 1.85635 A18 1.92895 0.00000 0.00002 0.00000 0.00002 1.92898 A19 1.91797 0.00000 -0.00002 0.00000 -0.00003 1.91795 A20 1.89843 0.00000 0.00001 0.00001 0.00002 1.89845 A21 1.91619 0.00000 -0.00003 0.00000 -0.00003 1.91615 A22 1.92925 0.00000 0.00001 0.00001 0.00002 1.92927 A23 1.86724 0.00000 0.00002 0.00000 0.00002 1.86726 A24 1.91640 0.00000 0.00001 0.00000 0.00000 1.91640 A25 1.90701 0.00000 0.00003 0.00000 0.00003 1.90704 A26 1.92711 0.00000 -0.00004 0.00000 -0.00005 1.92706 A27 1.94246 0.00000 0.00001 0.00000 0.00001 1.94247 A28 1.92718 0.00000 -0.00003 0.00000 -0.00002 1.92716 A29 1.88484 0.00000 -0.00001 0.00000 -0.00001 1.88483 A30 1.91543 0.00000 0.00001 0.00000 0.00001 1.91544 A31 1.90342 0.00000 0.00002 0.00000 0.00002 1.90344 A32 1.88934 0.00000 -0.00001 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00001 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92813 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A37 1.89526 0.00000 -0.00001 0.00000 -0.00001 1.89525 A38 1.89180 0.00000 0.00000 0.00000 -0.00001 1.89180 A39 1.98441 0.00001 0.00002 0.00000 0.00001 1.98442 A40 2.14241 0.00000 0.00003 0.00000 0.00003 2.14244 A41 2.15630 -0.00001 -0.00005 0.00000 -0.00005 2.15626 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11164 0.00000 0.00001 0.00000 0.00001 2.11165 A44 2.24518 0.00000 -0.00002 0.00000 -0.00002 2.24516 A45 1.99299 0.00000 0.00001 0.00000 0.00001 1.99300 A46 2.08168 -0.00001 -0.00003 -0.00001 -0.00003 2.08164 A47 2.20845 0.00000 0.00002 0.00000 0.00002 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10675 0.00000 -0.00001 0.00000 -0.00001 2.10674 A52 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A53 2.07729 0.00000 0.00002 0.00000 0.00001 2.07730 A54 2.08901 0.00000 0.00001 0.00000 0.00001 2.08902 A55 2.10089 0.00000 -0.00002 0.00000 -0.00002 2.10087 A56 2.09325 0.00000 0.00001 0.00000 0.00001 2.09326 A57 2.09225 0.00000 0.00002 0.00000 0.00002 2.09227 A58 2.09476 -0.00001 -0.00003 0.00000 -0.00003 2.09473 A59 2.09617 0.00000 0.00001 0.00000 0.00001 2.09618 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09318 0.00000 0.00001 0.00000 0.00001 2.09319 A62 2.10024 0.00000 -0.00001 0.00000 -0.00001 2.10022 A63 2.10593 0.00000 -0.00001 0.00000 -0.00001 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09343 0.00000 0.00001 0.00000 0.00001 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 -0.00001 2.14013 A68 2.04448 0.00000 0.00001 0.00000 0.00001 2.04448 A69 2.09337 0.00000 -0.00001 0.00000 -0.00001 2.09335 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10222 0.00000 0.00001 0.00000 0.00001 2.10223 A72 2.07081 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07575 0.00000 -0.00001 0.00000 -0.00001 2.07573 A74 2.13662 0.00000 0.00001 0.00000 0.00001 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 -0.00001 0.00000 -0.00001 2.11964 A80 2.08238 0.00000 0.00001 0.00000 0.00001 2.08239 A81 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14738 0.00000 0.00000 0.00000 0.00000 2.14738 A84 3.14026 0.00000 -0.00002 0.00000 -0.00002 3.14025 A85 3.14359 0.00000 -0.00001 -0.00001 -0.00002 3.14357 D1 -0.00051 0.00000 0.00001 0.00001 0.00001 -0.00050 D2 3.12895 0.00000 -0.00001 0.00000 -0.00002 3.12893 D3 0.00834 0.00000 0.00001 0.00000 0.00001 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00001 -3.11072 D5 1.21912 0.00000 0.00007 0.00000 0.00007 1.21920 D6 -0.89766 0.00000 0.00008 0.00000 0.00008 -0.89758 D7 -2.99658 0.00000 0.00011 0.00000 0.00011 -2.99647 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.08280 0.00000 0.00003 0.00002 0.00005 3.08284 D10 -0.00809 0.00000 0.00001 0.00000 0.00001 -0.00808 D11 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -3.07704 0.00000 -0.00003 -0.00002 -0.00004 -3.07708 D13 0.06892 0.00000 -0.00003 -0.00002 -0.00005 0.06887 D14 -1.60370 0.00000 -0.00010 -0.00004 -0.00014 -1.60385 D15 2.53747 0.00000 -0.00013 -0.00005 -0.00017 2.53729 D16 0.49197 0.00000 -0.00014 -0.00005 -0.00019 0.49178 D17 1.45824 0.00000 -0.00007 -0.00002 -0.00008 1.45815 D18 -0.68378 0.00000 -0.00009 -0.00002 -0.00012 -0.68390 D19 -2.72928 0.00000 -0.00010 -0.00003 -0.00013 -2.72941 D20 -0.00291 0.00000 -0.00001 -0.00001 -0.00001 -0.00292 D21 3.13192 0.00000 -0.00007 0.00001 -0.00006 3.13186 D22 -0.00171 0.00000 0.00001 0.00001 0.00002 -0.00169 D23 -3.13642 0.00000 0.00007 -0.00001 0.00007 -3.13635 D24 0.00579 0.00000 -0.00001 -0.00001 -0.00002 0.00578 D25 -3.14038 0.00000 -0.00001 0.00000 -0.00001 -3.14039 D26 -0.00750 0.00000 -0.00002 -0.00001 -0.00003 -0.00753 D27 -3.13684 0.00000 0.00000 -0.00001 0.00000 -3.13685 D28 0.01434 0.00000 0.00003 0.00001 0.00004 0.01438 D29 -3.13855 0.00000 0.00004 0.00002 0.00005 -3.13850 D30 0.92973 0.00000 -0.00003 0.00001 -0.00001 0.92971 D31 3.05421 0.00000 -0.00002 0.00002 -0.00001 3.05420 D32 -1.11301 0.00000 -0.00005 0.00001 -0.00004 -1.11305 D33 3.05821 0.00000 -0.00001 0.00001 0.00001 3.05821 D34 -1.10049 0.00000 0.00000 0.00002 0.00001 -1.10048 D35 1.01547 0.00000 -0.00003 0.00001 -0.00002 1.01545 D36 -1.12961 0.00000 0.00001 0.00002 0.00003 -1.12958 D37 0.99488 0.00000 0.00001 0.00003 0.00004 0.99492 D38 3.11084 0.00000 -0.00002 0.00002 0.00000 3.11084 D39 -1.03092 0.00000 0.00003 0.00000 0.00003 -1.03089 D40 1.10088 0.00000 0.00004 -0.00001 0.00003 1.10091 D41 -3.11963 0.00000 0.00001 0.00000 0.00001 -3.11962 D42 3.13561 0.00000 0.00006 0.00000 0.00006 3.13567 D43 -1.01578 0.00000 0.00006 -0.00001 0.00006 -1.01572 D44 1.04690 0.00000 0.00004 0.00000 0.00003 1.04693 D45 1.03177 0.00000 0.00004 0.00000 0.00004 1.03181 D46 -3.11962 0.00000 0.00005 0.00000 0.00004 -3.11958 D47 -1.05694 0.00000 0.00002 0.00000 0.00002 -1.05692 D48 -0.03463 0.00000 0.00014 0.00003 0.00017 -0.03445 D49 -3.14069 0.00000 0.00010 0.00002 0.00012 -3.14058 D50 2.03882 0.00000 0.00014 0.00003 0.00016 2.03898 D51 -1.06725 0.00000 0.00010 0.00001 0.00011 -1.06714 D52 -2.13492 0.00000 0.00014 0.00002 0.00016 -2.13476 D53 1.04220 0.00000 0.00010 0.00001 0.00010 1.04230 D54 1.00272 0.00000 0.00007 -0.00003 0.00004 1.00276 D55 3.10055 0.00000 0.00007 -0.00003 0.00004 3.10060 D56 -1.08986 0.00000 0.00007 -0.00003 0.00004 -1.08982 D57 -1.13586 0.00000 0.00009 -0.00003 0.00006 -1.13580 D58 0.96197 0.00000 0.00009 -0.00002 0.00006 0.96204 D59 3.05474 0.00000 0.00009 -0.00003 0.00006 3.05480 D60 3.08036 0.00000 0.00008 -0.00003 0.00005 3.08041 D61 -1.10499 0.00000 0.00008 -0.00003 0.00005 -1.10494 D62 0.98778 0.00000 0.00008 -0.00003 0.00005 0.98783 D63 2.36450 0.00000 -0.00021 0.00004 -0.00017 2.36433 D64 -0.79043 0.00000 -0.00023 0.00003 -0.00020 -0.79063 D65 -1.77106 0.00000 -0.00020 0.00003 -0.00017 -1.77123 D66 1.35719 0.00000 -0.00022 0.00002 -0.00020 1.35700 D67 0.30459 0.00000 -0.00018 0.00003 -0.00014 0.30444 D68 -2.85034 0.00000 -0.00020 0.00002 -0.00017 -2.85051 D69 -0.01442 0.00000 -0.00002 -0.00001 -0.00003 -0.01445 D70 3.13943 0.00000 -0.00003 -0.00001 -0.00004 3.13939 D71 3.10245 0.00000 -0.00001 -0.00001 -0.00003 3.10242 D72 -0.02688 0.00000 -0.00003 -0.00001 -0.00004 -0.02692 D73 2.83043 0.00000 -0.00008 0.00000 -0.00008 2.83035 D74 -0.31026 0.00000 -0.00004 0.00001 -0.00003 -0.31028 D75 -0.32399 0.00000 -0.00007 0.00000 -0.00007 -0.32405 D76 2.81851 0.00000 -0.00003 0.00002 -0.00001 2.81850 D77 3.12986 0.00000 0.00003 0.00002 0.00005 3.12991 D78 -0.03202 0.00000 0.00003 0.00001 0.00004 -0.03198 D79 -0.01263 0.00000 -0.00001 0.00001 0.00000 -0.01263 D80 3.10868 0.00000 -0.00001 0.00000 -0.00001 3.10866 D81 -3.13345 0.00000 -0.00003 -0.00002 -0.00005 -3.13350 D82 0.00280 0.00000 -0.00001 -0.00002 -0.00003 0.00276 D83 0.00902 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13791 0.00000 0.00003 -0.00001 0.00002 -3.13789 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13877 0.00000 0.00001 -0.00001 0.00000 3.13877 D87 -3.11428 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01721 0.00000 0.00001 0.00000 0.00001 0.01723 D89 3.13983 0.00000 0.00002 0.00001 0.00003 3.13986 D90 0.00179 0.00000 0.00001 0.00000 0.00001 0.00181 D91 0.00829 0.00000 0.00001 0.00001 0.00002 0.00831 D92 -3.12974 0.00000 0.00001 0.00000 0.00000 -3.12974 D93 3.13981 0.00000 -0.00003 0.00000 -0.00003 3.13979 D94 0.00057 0.00000 -0.00003 -0.00001 -0.00003 0.00054 D95 -0.00534 0.00000 -0.00002 0.00001 -0.00001 -0.00536 D96 3.13860 0.00000 -0.00002 0.00000 -0.00002 3.13859 D97 -0.00014 0.00000 0.00001 -0.00001 0.00000 -0.00013 D98 -3.13636 0.00000 -0.00001 0.00000 -0.00001 -3.13637 D99 3.13909 0.00000 0.00001 0.00000 0.00001 3.13910 D100 0.00287 0.00000 -0.00001 0.00001 0.00000 0.00287 D101 -3.10713 0.00000 -0.00003 -0.00001 -0.00004 -3.10717 D102 0.02517 0.00000 -0.00001 -0.00001 -0.00002 0.02515 D103 0.00084 0.00000 0.00001 0.00000 0.00001 0.00085 D104 3.13314 0.00000 0.00003 0.00001 0.00003 3.13317 D105 -0.02553 0.00000 -0.00001 0.00000 -0.00001 -0.02554 D106 3.10525 0.00000 0.00003 0.00001 0.00004 3.10530 D107 -3.13263 0.00000 -0.00005 -0.00001 -0.00006 -3.13268 D108 -0.00184 0.00000 -0.00001 0.00000 -0.00001 -0.00185 D109 3.14046 0.00000 0.00002 0.00000 0.00001 3.14048 D110 0.00074 0.00000 -0.00001 0.00000 -0.00001 0.00073 D111 0.00824 0.00000 0.00000 -0.00001 -0.00001 0.00824 D112 -3.13148 0.00000 -0.00002 -0.00001 -0.00003 -3.13151 D113 -3.14108 0.00000 -0.00002 0.00000 -0.00002 -3.14110 D114 -0.00088 0.00000 0.00001 0.00001 0.00001 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13884 0.00000 0.00003 0.00000 0.00003 3.13888 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13980 0.00000 -0.00003 0.00000 -0.00003 -3.13984 D120 0.00111 0.00000 -0.00003 0.00000 -0.00003 0.00108 D121 3.13222 0.00000 0.00004 0.00001 0.00005 3.13227 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00871 0.00000 0.00004 0.00001 0.00005 -0.00866 D124 -3.13970 0.00000 0.00000 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000862 0.000006 NO RMS Displacement 0.000174 0.000004 NO Predicted change in Energy=-3.796699D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989318 7.925847 6.668420 2 9 0 -2.028017 10.802671 2.837324 3 9 0 2.390993 9.503314 -0.018465 4 8 0 1.075303 8.397758 4.446908 5 7 0 1.120188 11.156003 5.091854 6 7 0 2.129803 10.893190 5.951686 7 7 0 2.734214 12.507163 4.485937 8 7 0 -0.506328 7.357938 6.483809 9 7 0 3.780829 4.284043 11.991853 10 6 0 3.069095 11.727958 5.548397 11 6 0 1.502120 12.113151 4.226212 12 6 0 -0.106693 10.393161 5.136855 13 6 0 -0.065833 9.168207 4.182022 14 6 0 -1.361386 8.310777 4.364323 15 6 0 -1.360506 7.093251 3.428850 16 6 0 -1.492545 7.854217 5.793682 17 6 0 -2.206062 7.240123 8.036202 18 6 0 -0.887225 7.011772 7.763651 19 6 0 2.993758 4.748944 11.278663 20 6 0 0.112485 6.436672 8.682799 21 6 0 -0.104951 6.412576 10.065302 22 6 0 0.834151 5.857649 10.919676 23 6 0 2.016753 5.323142 10.396627 24 6 0 2.249676 5.351421 9.017800 25 6 0 1.301617 5.905163 8.171587 26 6 0 0.050726 9.656782 2.740826 27 6 0 1.176445 9.341395 1.982402 28 6 0 1.295276 9.821998 0.688298 29 6 0 0.327033 10.619305 0.100347 30 6 0 -0.801614 10.940816 0.845946 31 6 0 -0.918350 10.458503 2.138043 32 1 0 4.028806 11.781344 6.042024 33 1 0 0.858260 12.485104 3.442123 34 1 0 0.938888 7.978410 5.313661 35 1 0 -2.220437 8.942593 4.126745 36 1 0 -2.753982 7.027277 8.941839 37 1 0 -1.006122 6.846815 10.484556 38 1 0 0.661346 5.844238 11.989690 39 1 0 3.168075 4.939055 8.615834 40 1 0 1.476387 5.924476 7.102362 41 1 0 1.956628 8.728587 2.413342 42 1 0 0.456198 10.978446 -0.913355 43 1 0 -1.590897 11.560840 0.437870 44 1 0 -0.943656 11.046071 4.885666 45 1 0 -0.221390 10.056372 6.167737 46 1 0 -0.473991 6.482409 3.610564 47 1 0 -2.250614 6.482321 3.596830 48 1 0 -1.354499 7.413737 2.384635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886462 0.000000 3 F 8.726430 5.419549 0.000000 4 O 4.656067 4.243226 4.784647 0.000000 5 N 5.459625 3.888308 5.519211 2.833000 0.000000 6 N 5.960221 5.195663 6.135362 3.098953 1.351926 7 N 7.649216 5.319968 5.424992 4.431785 2.190399 8 N 2.553789 5.242001 7.434828 2.780602 4.359861 9 N 9.350752 12.650716 13.168909 9.009368 10.095189 10 C 7.239811 5.846933 6.033142 4.034689 2.081779 11 C 6.608397 4.013507 5.061485 3.746335 1.345861 12 C 4.091803 3.024406 5.797205 2.419664 1.445403 13 C 4.033906 2.886148 4.877743 1.402123 2.487121 14 C 2.847314 2.997609 5.891631 2.439639 3.844843 15 C 3.720357 3.815137 5.636145 2.944715 5.042359 16 C 1.735116 4.209533 7.182091 2.950098 4.268574 17 C 1.718875 6.304901 9.546340 4.999051 5.921760 18 C 2.540444 6.319891 8.804307 4.095517 5.323801 19 C 8.194159 11.537852 12.271612 7.979172 9.101499 20 C 3.987047 7.603505 9.503046 4.766094 6.015184 21 C 4.706205 8.672646 10.838115 6.074561 6.981135 22 C 6.080257 9.897962 11.634326 6.957516 7.881489 23 C 6.762717 10.174894 11.228892 6.763043 7.935157 24 C 6.292401 9.285100 9.945465 5.617151 7.098026 25 C 4.975419 7.970346 9.011680 4.487481 6.090074 26 C 5.259658 2.375615 3.621337 2.354914 2.986427 27 C 6.427761 3.624195 2.346234 2.640922 3.600647 28 C 7.597038 4.077291 1.342263 4.025418 4.604512 29 C 7.835335 3.615373 2.349358 4.938397 5.082547 30 C 6.912112 2.342805 3.606433 4.791335 4.665551 31 C 5.588163 1.356026 4.063824 3.681329 3.656110 32 H 8.031892 6.921922 6.678426 4.766154 3.123129 33 H 6.782306 3.395137 4.818299 4.214629 2.134650 34 H 4.155591 4.786567 5.732844 0.972483 3.190481 35 H 2.843425 2.271458 6.225950 3.355779 4.121940 36 H 2.455859 7.214272 10.624903 6.061851 6.846747 37 H 4.433990 8.670250 11.353891 6.571983 7.222987 38 H 6.780586 10.751025 12.671870 7.974044 8.718114 39 H 7.115254 9.735119 9.797318 5.807088 7.433890 40 H 4.912872 7.366695 8.021892 3.650949 5.615861 41 H 6.573619 4.512093 2.588930 2.240887 3.710312 42 H 8.869794 4.502201 2.592350 5.981276 6.044414 43 H 7.347687 2.554070 4.505232 5.760738 5.401245 44 H 4.135063 2.330405 6.127845 3.358909 2.077029 45 H 3.528632 3.861672 6.737916 2.719130 2.041211 46 H 4.214365 4.655917 5.523029 2.601605 5.155396 47 H 3.473344 4.392246 6.613718 3.931063 5.953210 48 H 4.613643 3.484742 4.916293 3.335447 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262441 0.000000 8 N 4.441886 6.403680 0.000000 9 N 9.104413 11.182749 7.626736 0.000000 10 C 1.319753 1.359458 5.723262 9.870997 0.000000 11 C 2.204438 1.319377 5.634063 11.260223 2.086134 12 C 2.432261 3.600479 3.344633 9.971216 3.469392 13 C 3.305767 4.368209 2.961306 9.982251 4.271660 14 C 4.623524 5.865013 2.476135 10.041722 5.719118 15 C 5.743387 6.869833 3.183151 10.375451 6.752359 16 C 4.730933 6.420716 1.301995 8.886616 5.989540 17 C 6.040682 8.046889 2.304973 7.760699 7.359152 18 C 5.239378 7.352384 1.379460 6.863594 6.542342 19 C 8.177706 10.314962 6.484449 1.159420 9.030408 20 C 5.602599 7.831857 2.463173 5.388914 6.823763 21 C 6.480113 8.736942 3.725843 4.831308 7.663569 22 C 7.191406 9.445595 4.870797 3.508377 8.264753 23 C 7.127112 9.330657 5.080992 2.595465 8.101508 24 C 6.334559 8.483938 4.247680 3.511227 7.305371 25 C 5.522162 7.695632 2.868417 4.834145 6.626467 26 C 4.020061 4.286163 4.427744 11.329674 4.613326 27 C 4.367169 4.326247 5.198893 11.512981 4.689789 28 C 5.435727 4.868543 6.550214 12.830326 5.513590 29 C 6.128879 5.347142 7.216619 13.909427 6.199134 30 C 5.887618 5.310843 6.686532 13.767449 6.141256 31 C 4.901435 4.801129 5.354339 12.542082 5.398310 32 H 2.098378 2.150393 6.350522 9.574523 1.080539 33 H 3.232478 2.146914 6.115700 12.202324 3.146021 34 H 3.212678 4.941450 1.960327 8.143908 4.318796 35 H 5.104882 6.114224 3.317386 10.935136 6.144794 36 H 6.909244 8.944523 3.347117 7.715677 8.217060 37 H 6.837697 9.056108 4.064114 5.635126 8.049760 38 H 8.006608 10.246836 5.828334 3.487891 9.050176 39 H 6.605106 8.632528 4.888534 3.493138 7.450382 40 H 5.141899 7.194412 2.523605 5.648769 6.215459 41 H 4.151551 4.379262 4.951114 10.715856 4.479105 42 H 7.066612 6.056293 8.291717 14.913504 7.010223 43 H 6.685172 5.999080 7.442718 14.673164 6.918160 44 H 3.256673 3.977600 4.043222 10.887777 4.123876 45 H 2.505006 4.191709 2.731783 9.124575 3.742336 46 H 5.631659 6.881607 3.003853 9.653099 6.620003 47 H 6.647493 7.870053 3.484808 10.568214 7.721698 48 H 6.080363 6.861198 4.186375 11.334250 6.941907 11 12 13 14 15 11 C 0.000000 12 C 2.525058 0.000000 13 C 3.336634 1.553669 0.000000 14 C 4.762015 2.550957 1.564250 0.000000 15 C 5.833508 3.921573 2.559080 1.535409 0.000000 16 C 5.437233 2.966183 2.521810 1.506226 2.487756 17 C 7.212007 4.770242 4.811735 3.916947 4.686600 18 C 6.651805 4.352364 4.260630 3.669833 4.361322 19 C 10.305027 8.898976 8.902432 8.914148 9.277659 20 C 7.349468 5.317477 5.267835 4.932931 5.495888 21 C 8.317103 6.335191 6.496770 6.138645 6.788389 22 C 9.185855 7.409255 7.560803 7.335589 7.902891 23 C 9.189292 7.607845 7.598882 7.531698 7.942863 24 C 8.321007 6.784788 6.581352 6.591844 6.877772 25 C 7.358350 5.597773 5.332355 5.232000 5.567046 26 C 3.216624 2.511571 1.526217 2.538018 3.006102 27 C 3.580975 3.564158 2.532108 3.629918 3.685442 28 C 4.220072 4.699085 3.806069 4.780668 4.691467 29 C 4.542595 5.060204 4.349723 5.134349 5.134177 30 C 4.255322 4.381180 3.848755 4.428253 4.667710 31 C 3.599582 3.107399 2.563103 3.124953 3.631337 32 H 3.129123 4.455192 5.201361 6.626740 7.606022 33 H 1.080602 2.859979 3.521818 4.816875 5.830539 34 H 4.312292 2.637332 1.925017 2.510572 3.102133 35 H 4.890783 2.755427 2.167089 1.092522 2.155599 36 H 8.137423 5.728456 5.870740 4.953821 5.686753 37 H 8.555259 6.479464 6.781958 6.302909 7.068897 38 H 10.013878 8.260988 8.516880 8.265681 8.884587 39 H 8.573905 7.250839 6.928390 7.068230 7.214805 40 H 6.824412 5.132105 4.629106 4.609148 4.786302 41 H 3.866311 3.800740 2.722470 3.871706 3.835226 42 H 5.366252 6.104461 5.432526 6.186594 6.103270 43 H 4.921722 5.064267 4.697785 5.102217 5.381301 44 H 2.748702 1.090823 2.189078 2.815693 4.233304 45 H 3.312152 1.090550 2.180848 2.756627 4.192752 46 H 5.999108 4.214078 2.776089 2.167615 1.091814 47 H 6.795983 4.718341 3.511368 2.173252 1.092586 48 H 5.799671 4.243666 2.823017 2.173452 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226410 1.365928 0.000000 19 C 7.736578 6.614957 5.704185 0.000000 20 C 3.596186 2.537575 1.474786 4.229499 0.000000 21 C 4.717042 3.035910 2.503714 3.720472 1.399704 22 C 5.972906 4.412318 3.775662 2.453976 2.420678 23 C 6.317326 5.203710 4.268152 1.436046 2.793455 24 C 5.537431 4.938050 3.764281 2.455226 2.420244 25 C 4.154586 3.755564 2.486368 3.722110 1.399241 26 C 3.866634 6.242944 5.753660 10.278277 6.758697 27 C 4.884778 7.246046 6.565723 10.526809 7.380024 28 C 6.140769 8.539152 7.919677 11.864929 8.761933 29 C 6.585638 8.989618 8.556573 12.904546 9.549813 30 C 5.872357 8.207763 7.956089 12.711637 9.085107 31 C 4.525009 6.841378 6.597605 11.465365 7.750586 32 H 6.780067 7.966995 7.062590 8.828837 7.132796 33 H 5.700985 7.616131 7.188859 11.216946 8.037687 34 H 2.481473 4.224691 3.204923 7.087538 3.796181 35 H 2.119686 4.264090 4.328118 9.794103 5.699105 36 H 3.490837 1.079675 2.207520 6.609694 2.938120 37 H 4.822424 2.754812 2.728493 4.585925 2.160053 38 H 6.860741 5.079428 4.649797 2.673083 3.404078 39 H 6.179328 5.874712 4.633339 2.675292 3.403523 40 H 3.775063 4.020376 2.684433 4.596279 2.149501 41 H 4.907954 7.152627 6.297679 9.772775 6.925304 42 H 7.651323 10.057696 9.634818 13.924483 10.622242 43 H 6.514096 8.762515 8.651950 13.599404 9.855835 44 H 3.363586 5.099489 4.955961 9.799360 6.064670 45 H 2.570066 3.919355 3.501409 8.039125 4.420321 46 H 2.772240 4.812533 4.207033 8.592435 5.106234 47 H 2.698690 4.503806 4.416056 9.461427 5.608334 48 H 3.440157 5.717999 5.414216 10.252424 6.540151 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787038 2.424275 1.398648 0.000000 25 C 2.412894 2.787969 2.408520 1.386190 0.000000 26 C 8.012307 9.052113 9.014266 7.922874 6.718076 27 C 8.692135 9.598359 9.362246 8.158955 7.080210 28 C 10.075365 10.982248 10.724359 9.501449 8.446375 29 C 10.825132 11.831669 11.701191 10.534141 9.397758 30 C 10.294990 11.401506 11.433152 10.360064 9.134901 31 C 8.937146 10.067581 10.158296 9.135083 7.878123 32 H 7.880252 8.311887 8.044830 7.305098 6.819245 33 H 9.037138 9.991874 10.049922 9.160440 8.115419 34 H 5.110727 5.994664 5.835134 4.726509 3.549320 35 H 6.792843 8.061718 8.388422 7.536634 6.163732 36 H 2.942344 4.260817 5.270711 5.277391 4.277886 37 H 1.084642 2.134100 3.386309 3.871408 3.400323 38 H 2.147903 1.083961 2.155579 3.405553 3.871894 39 H 3.871036 3.405687 2.155061 1.084010 2.148112 40 H 3.393801 3.871539 3.392017 2.143658 1.083587 41 H 8.256301 9.047649 8.679488 7.423611 6.446562 42 H 11.903485 12.899071 12.741016 11.554559 10.439785 43 H 11.018172 12.176843 12.292309 11.265971 10.008182 44 H 7.000095 8.154115 8.478598 7.726639 6.501344 45 H 5.336836 6.428403 6.730250 6.030389 4.854637 46 H 6.465656 7.451488 7.321090 6.159197 4.928380 47 H 6.815414 7.970575 8.111187 7.135718 5.820641 48 H 7.845785 8.947543 8.940243 7.825734 6.543666 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823990 2.428309 1.385236 0.000000 30 C 2.442498 2.786108 2.381922 1.390371 0.000000 31 C 1.394709 2.379143 2.721587 2.393541 1.384113 32 H 5.588988 5.529000 6.322468 7.096265 7.144135 33 H 3.023794 3.480651 3.855732 3.864049 3.446758 34 H 3.197694 3.607138 4.991974 5.875996 5.636105 35 H 2.754818 4.036837 4.995648 5.051024 4.095070 36 H 7.296112 8.320886 9.608739 10.028324 9.201685 37 H 8.305312 9.125413 10.493561 11.128377 10.474039 38 H 10.022467 10.613257 11.997745 12.816766 12.340923 39 H 8.154173 8.206681 9.497175 10.623101 10.590125 40 H 5.914864 6.162734 7.507575 8.508269 8.336408 41 H 2.145053 1.081632 2.146790 3.402989 3.867633 42 H 3.906947 3.403543 2.146327 1.083171 2.163018 43 H 3.409394 3.869070 3.378799 2.163069 1.083478 44 H 2.742127 3.978654 4.912134 4.969512 4.043586 45 H 3.460844 4.470141 5.690294 6.118078 5.425897 46 H 3.332930 3.680849 4.777321 5.484265 5.256220 47 H 4.013242 4.746094 5.673299 5.998690 5.435544 48 H 2.670727 3.206764 3.962144 4.280325 3.887613 31 32 33 34 35 31 C 0.000000 32 H 6.439358 0.000000 33 H 2.994007 4.160184 0.000000 34 H 4.436749 4.953828 4.880517 0.000000 35 H 2.819281 7.125997 4.743043 3.509950 0.000000 36 H 7.838016 8.775892 8.548862 5.263612 5.209437 37 H 9.094849 8.332837 9.212063 5.639303 6.803573 38 H 10.992808 9.053383 10.825931 7.014348 8.929187 39 H 9.440602 7.360861 9.436387 5.011118 8.075661 40 H 7.136991 6.476269 7.537989 2.776149 5.624041 41 H 3.366586 5.174996 4.046755 3.163923 4.519891 42 H 3.386850 7.860373 4.626214 6.928848 6.059016 43 H 2.134960 7.939536 3.984742 6.557969 4.567202 44 H 2.809859 5.157826 2.720576 3.624596 2.575024 45 H 4.109245 4.588627 3.807014 2.528561 3.066323 46 H 4.263226 7.366539 6.151066 2.671102 3.060886 47 H 4.439934 8.572615 6.761837 3.919019 2.516875 48 H 3.085715 7.837886 5.633236 3.762668 2.474308 36 37 38 39 40 36 H 0.000000 37 H 2.338281 0.000000 38 H 4.727942 2.459885 0.000000 39 H 6.287901 4.955360 4.299529 0.000000 40 H 4.742981 4.295672 4.955472 2.474563 0.000000 41 H 8.228339 8.801333 10.084824 7.368790 5.484577 42 H 11.092422 12.211517 13.888511 11.603188 9.530746 43 H 9.706876 11.113051 13.084215 11.548808 9.251610 44 H 5.990035 6.998945 8.949986 8.253250 6.082852 45 H 4.825461 5.436174 7.239919 6.608221 4.563829 46 H 5.823893 6.904182 8.479741 6.379602 4.038307 47 H 5.396246 7.008737 8.906557 7.545480 5.146891 48 H 6.716012 8.127207 9.939016 8.087372 5.699892 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950665 2.521030 0.000000 44 H 4.460355 5.965971 4.524024 0.000000 45 H 4.538971 7.172950 6.080325 1.773381 0.000000 46 H 3.519455 6.445576 6.091300 4.761668 4.401835 47 H 4.913984 6.919808 6.017110 4.919050 4.847799 48 H 3.562754 5.182906 4.587401 4.429199 4.751770 46 47 48 46 H 0.000000 47 H 1.776676 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327612 0.0729507 0.0654672 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5833127847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5408619492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000245 0.000054 -0.000030 Rot= 1.000000 -0.000001 -0.000003 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3095 1623. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3675 3674. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000001518 0.000001340 -0.000001106 2 9 0.000000194 0.000001587 0.000000205 3 9 -0.000000754 0.000000809 0.000000175 4 8 -0.000001388 -0.000000723 0.000000477 5 7 -0.000000933 -0.000001670 0.000002592 6 7 -0.000000067 0.000001982 -0.000001707 7 7 0.000001810 0.000001476 0.000001149 8 7 0.000000884 0.000001036 0.000000940 9 7 -0.000000402 -0.000002243 -0.000001279 10 6 0.000002116 -0.000001825 0.000000143 11 6 -0.000000323 -0.000001369 0.000001087 12 6 0.000001039 0.000002149 0.000000156 13 6 -0.000000044 0.000001622 0.000000491 14 6 0.000000737 -0.000000297 0.000000581 15 6 -0.000001529 0.000000083 -0.000001144 16 6 -0.000001818 0.000000754 -0.000001596 17 6 0.000001009 -0.000000573 0.000000476 18 6 -0.000000574 -0.000001745 -0.000000347 19 6 0.000000178 -0.000001058 -0.000000856 20 6 -0.000000774 -0.000000015 0.000000678 21 6 -0.000000045 0.000000082 0.000000354 22 6 -0.000000015 -0.000002044 -0.000000576 23 6 -0.000000148 -0.000002251 -0.000000898 24 6 0.000000596 -0.000001156 -0.000000654 25 6 0.000000384 -0.000001788 -0.000001668 26 6 0.000000357 -0.000000146 -0.000001670 27 6 -0.000001229 0.000001256 0.000000796 28 6 0.000000690 0.000000407 0.000000507 29 6 0.000000275 0.000001243 0.000000397 30 6 -0.000000901 0.000001213 0.000002097 31 6 0.000001393 -0.000000110 -0.000000145 32 1 0.000001054 -0.000000545 0.000000756 33 1 0.000000637 0.000000165 0.000001035 34 1 -0.000000148 0.000000589 -0.000001229 35 1 0.000000466 0.000000276 0.000000790 36 1 0.000000537 -0.000000026 0.000000051 37 1 0.000000252 -0.000001004 -0.000001016 38 1 0.000000144 -0.000001603 -0.000000500 39 1 -0.000000324 -0.000001294 -0.000000941 40 1 -0.000000196 -0.000000272 -0.000000279 41 1 -0.000000338 0.000000663 -0.000000081 42 1 -0.000000096 0.000001795 0.000000003 43 1 -0.000000302 0.000001544 0.000000595 44 1 0.000000482 -0.000000384 0.000001082 45 1 -0.000000519 0.000000163 0.000000703 46 1 -0.000000417 0.000000136 -0.000000277 47 1 -0.000000108 0.000000905 -0.000000337 48 1 -0.000000323 0.000000867 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002592 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002194 RMS 0.000000550 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 DE= -3.75D-09 DEPred=-3.80D-09 R= 9.89D-01 Trust test= 9.89D-01 RLast= 7.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00248 0.00281 0.00355 0.00565 Eigenvalues --- 0.00682 0.00800 0.00865 0.01093 0.01279 Eigenvalues --- 0.01441 0.01476 0.01724 0.01759 0.01834 Eigenvalues --- 0.01904 0.02040 0.02074 0.02125 0.02130 Eigenvalues --- 0.02159 0.02192 0.02202 0.02227 0.02328 Eigenvalues --- 0.02382 0.02415 0.02446 0.02580 0.02812 Eigenvalues --- 0.03056 0.03284 0.03633 0.04131 0.04189 Eigenvalues --- 0.04552 0.04646 0.05135 0.05258 0.05425 Eigenvalues --- 0.05517 0.05668 0.05755 0.06646 0.06923 Eigenvalues --- 0.07598 0.07782 0.08050 0.08505 0.11241 Eigenvalues --- 0.12250 0.12435 0.13087 0.13456 0.14080 Eigenvalues --- 0.14297 0.14620 0.15063 0.15120 0.15425 Eigenvalues --- 0.15553 0.15617 0.15838 0.15936 0.16245 Eigenvalues --- 0.17170 0.17596 0.18420 0.18851 0.19874 Eigenvalues --- 0.20541 0.20780 0.21093 0.21618 0.21697 Eigenvalues --- 0.22156 0.22291 0.22877 0.23060 0.23426 Eigenvalues --- 0.23973 0.24457 0.25159 0.26122 0.26824 Eigenvalues --- 0.27706 0.27877 0.29191 0.29928 0.31025 Eigenvalues --- 0.31593 0.32353 0.32674 0.33714 0.33991 Eigenvalues --- 0.34260 0.34515 0.34793 0.34921 0.35109 Eigenvalues --- 0.35268 0.35326 0.35448 0.35520 0.35575 Eigenvalues --- 0.35684 0.36172 0.36265 0.36462 0.36742 Eigenvalues --- 0.37166 0.37737 0.38014 0.38615 0.40490 Eigenvalues --- 0.41407 0.41521 0.42462 0.43845 0.45088 Eigenvalues --- 0.45577 0.46168 0.46609 0.46880 0.47697 Eigenvalues --- 0.48360 0.49193 0.49726 0.50262 0.51446 Eigenvalues --- 0.51988 0.52591 0.52908 0.54621 0.57755 Eigenvalues --- 0.60452 0.63615 1.27812 Eigenvalue 1 is 2.89D-07 Eigenvector: D36 D37 D38 D33 D16 1 0.27163 0.22683 0.20614 0.19647 -0.18474 D58 D19 D30 D57 D15 1 0.17564 -0.17435 0.17307 0.17058 -0.17052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 186 185 184 183 182 RFO step: Lambda=-1.46564691D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01896 0.01152 0.52318 0.43459 0.01176 Iteration 1 RMS(Cart)= 0.00007841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24820 0.00000 0.00001 0.00000 0.00001 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 -0.00001 -0.00001 2.64961 R6 1.83773 0.00000 0.00000 -0.00001 -0.00001 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 -0.00001 -0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00001 0.00001 2.49327 R13 2.46041 0.00000 0.00000 0.00001 0.00001 2.46043 R14 2.60680 0.00000 0.00000 0.00001 0.00001 2.60681 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00001 0.00001 0.00001 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00001 2.06085 R21 2.95600 0.00000 0.00000 -0.00001 -0.00001 2.95599 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 -0.00001 -0.00001 2.84634 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 -0.00001 2.04028 R31 2.78694 0.00000 0.00000 0.00001 0.00001 2.78695 R32 2.71373 0.00000 0.00000 0.00002 0.00002 2.71375 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64418 0.00000 0.00000 0.00000 0.00001 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00001 2.61836 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 -0.00001 0.00000 2.64414 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00001 0.00001 2.64307 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 -0.00001 -0.00001 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10772 0.00000 0.00001 0.00000 0.00001 2.10772 A5 2.26042 0.00000 -0.00001 0.00001 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00001 0.00001 1.78668 A7 1.78515 0.00000 0.00000 0.00001 0.00001 1.78516 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 -0.00001 -0.00001 2.01090 A10 2.12208 0.00000 0.00000 0.00001 0.00001 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 -0.00001 0.00000 1.92919 A13 2.14410 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95482 0.00000 0.00000 -0.00002 -0.00002 1.95480 A16 1.90520 0.00000 0.00000 0.00000 0.00001 1.90521 A17 1.85635 0.00000 0.00001 -0.00003 -0.00002 1.85633 A18 1.92898 0.00000 0.00000 0.00002 0.00002 1.92900 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89845 0.00000 -0.00001 0.00002 0.00001 1.89846 A21 1.91615 0.00000 0.00000 0.00001 0.00001 1.91616 A22 1.92927 0.00000 -0.00001 -0.00002 -0.00003 1.92924 A23 1.86726 0.00000 0.00000 0.00001 0.00001 1.86727 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90704 0.00000 0.00000 0.00003 0.00003 1.90707 A26 1.92706 0.00000 0.00001 -0.00002 -0.00002 1.92704 A27 1.94247 0.00000 0.00000 -0.00001 0.00000 1.94247 A28 1.92716 0.00000 0.00000 0.00002 0.00002 1.92717 A29 1.88483 0.00000 0.00000 -0.00001 -0.00001 1.88482 A30 1.91544 0.00000 0.00000 -0.00003 -0.00003 1.91541 A31 1.90344 0.00000 0.00000 0.00001 0.00001 1.90345 A32 1.88934 0.00000 0.00000 0.00002 0.00001 1.88936 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89977 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00001 0.00001 2.14245 A41 2.15626 0.00000 0.00000 -0.00001 -0.00001 2.15624 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00001 0.00001 2.11166 A44 2.24516 0.00000 0.00000 -0.00001 -0.00001 2.24515 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08164 0.00000 0.00001 0.00000 0.00001 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 -0.00001 -0.00001 2.11412 A49 2.09036 0.00000 0.00000 0.00000 0.00001 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09898 0.00000 0.00000 -0.00001 -0.00001 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00001 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08901 A55 2.10087 0.00000 0.00000 0.00001 0.00001 2.10087 A56 2.09326 0.00000 0.00000 -0.00001 -0.00001 2.09325 A57 2.09227 0.00000 0.00000 -0.00001 -0.00001 2.09226 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09474 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09319 0.00000 0.00000 -0.00001 -0.00001 2.09319 A62 2.10022 0.00000 0.00000 0.00001 0.00001 2.10023 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00001 0.00001 2.09807 A67 2.14013 0.00000 0.00000 -0.00001 -0.00001 2.14012 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00001 0.00001 2.07082 A73 2.07573 0.00000 0.00000 -0.00001 -0.00001 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 -0.00001 2.06335 A76 2.09984 0.00000 0.00000 0.00000 0.00001 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 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0.30436 D68 -2.85051 0.00000 -0.00002 -0.00002 -0.00004 -2.85056 D69 -0.01445 0.00000 0.00001 -0.00001 0.00000 -0.01446 D70 3.13939 0.00000 0.00001 -0.00003 -0.00002 3.13937 D71 3.10242 0.00000 0.00001 0.00003 0.00004 3.10246 D72 -0.02692 0.00000 0.00001 0.00001 0.00002 -0.02690 D73 2.83035 0.00000 0.00000 0.00001 0.00000 2.83036 D74 -0.31028 0.00000 -0.00002 0.00003 0.00001 -0.31028 D75 -0.32405 0.00000 -0.00001 0.00002 0.00002 -0.32403 D76 2.81850 0.00000 -0.00002 0.00004 0.00002 2.81852 D77 3.12991 0.00000 -0.00002 0.00000 -0.00003 3.12988 D78 -0.03198 0.00000 -0.00001 -0.00002 -0.00003 -0.03201 D79 -0.01263 0.00000 -0.00001 -0.00002 -0.00003 -0.01267 D80 3.10866 0.00000 0.00000 -0.00004 -0.00004 3.10863 D81 -3.13350 0.00000 0.00002 -0.00001 0.00001 -3.13349 D82 0.00276 0.00000 0.00002 0.00002 0.00004 0.00281 D83 0.00903 0.00000 0.00000 0.00001 0.00001 0.00904 D84 -3.13789 0.00000 0.00001 0.00004 0.00005 -3.13785 D85 0.00727 0.00000 0.00001 0.00002 0.00003 0.00730 D86 3.13877 0.00000 0.00001 0.00000 0.00000 3.13877 D87 -3.11428 0.00000 0.00000 0.00003 0.00003 -3.11424 D88 0.01723 0.00000 -0.00001 0.00001 0.00001 0.01723 D89 3.13986 0.00000 -0.00001 -0.00005 -0.00006 3.13980 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00180 D91 0.00831 0.00000 0.00000 -0.00002 -0.00003 0.00828 D92 -3.12974 0.00000 0.00000 0.00002 0.00002 -3.12971 D93 3.13979 0.00000 0.00000 0.00003 0.00003 3.13982 D94 0.00054 0.00000 0.00001 0.00003 0.00003 0.00057 D95 -0.00536 0.00000 -0.00001 -0.00001 -0.00002 -0.00537 D96 3.13859 0.00000 0.00000 -0.00002 -0.00002 3.13857 D97 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00012 D98 -3.13637 0.00000 0.00000 -0.00002 -0.00002 -3.13639 D99 3.13910 0.00000 0.00000 0.00001 0.00002 3.13912 D100 0.00287 0.00000 -0.00001 -0.00001 -0.00002 0.00285 D101 -3.10717 0.00000 0.00001 -0.00003 -0.00002 -3.10719 D102 0.02515 0.00000 0.00001 -0.00001 -0.00001 0.02514 D103 0.00085 0.00000 0.00000 -0.00001 -0.00002 0.00084 D104 3.13317 0.00000 -0.00001 0.00000 0.00000 3.13317 D105 -0.02554 0.00000 0.00000 0.00002 0.00001 -0.02552 D106 3.10530 0.00000 -0.00001 0.00004 0.00003 3.10532 D107 -3.13268 0.00000 0.00001 0.00000 0.00001 -3.13267 D108 -0.00185 0.00000 0.00000 0.00002 0.00003 -0.00182 D109 3.14048 0.00000 0.00000 0.00002 0.00002 3.14050 D110 0.00073 0.00000 0.00000 -0.00001 0.00000 0.00072 D111 0.00824 0.00000 0.00001 0.00000 0.00001 0.00824 D112 -3.13151 0.00000 0.00001 -0.00002 -0.00002 -3.13153 D113 -3.14110 0.00000 0.00000 -0.00001 -0.00001 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00002 0.00002 -0.00134 D116 3.13888 0.00000 0.00000 0.00003 0.00002 3.13890 D117 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00038 D118 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D119 -3.13984 0.00000 0.00000 -0.00002 -0.00001 -3.13985 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13227 0.00000 -0.00001 0.00001 0.00000 3.13227 D122 0.00124 0.00000 0.00000 -0.00001 -0.00002 0.00123 D123 -0.00866 0.00000 -0.00001 0.00000 -0.00002 -0.00868 D124 -3.13969 0.00000 0.00000 -0.00003 -0.00003 -3.13972 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-2.631667D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989283 7.925909 6.668414 2 9 0 -2.027989 10.802704 2.837391 3 9 0 2.390910 9.503316 -0.018546 4 8 0 1.075325 8.397769 4.446899 5 7 0 1.120193 11.156046 5.091845 6 7 0 2.129855 10.893270 5.951629 7 7 0 2.734159 12.507247 4.485854 8 7 0 -0.506310 7.357919 6.483796 9 7 0 3.780741 4.283970 11.991935 10 6 0 3.069115 11.728052 5.548295 11 6 0 1.502068 12.113189 4.226169 12 6 0 -0.106660 10.393170 5.136899 13 6 0 -0.065794 9.168236 4.182028 14 6 0 -1.361330 8.310786 4.364316 15 6 0 -1.360393 7.093236 3.428875 16 6 0 -1.492521 7.854219 5.793665 17 6 0 -2.206045 7.240153 8.036194 18 6 0 -0.887217 7.011761 7.763644 19 6 0 2.993677 4.748872 11.278737 20 6 0 0.112478 6.436641 8.682805 21 6 0 -0.104979 6.412555 10.065302 22 6 0 0.834084 5.857584 10.919694 23 6 0 2.016683 5.323054 10.396667 24 6 0 2.249645 5.351348 9.017842 25 6 0 1.301613 5.905112 8.171611 26 6 0 0.050741 9.656809 2.740828 27 6 0 1.176440 9.341423 1.982375 28 6 0 1.295225 9.822012 0.688262 29 6 0 0.326954 10.619300 0.100327 30 6 0 -0.801666 10.940819 0.845966 31 6 0 -0.918349 10.458527 2.138074 32 1 0 4.028850 11.781459 6.041874 33 1 0 0.858170 12.485100 3.442089 34 1 0 0.938887 7.978379 5.313623 35 1 0 -2.220383 8.942586 4.126701 36 1 0 -2.753951 7.027347 8.941846 37 1 0 -1.006137 6.846841 10.484534 38 1 0 0.661269 5.844176 11.989706 39 1 0 3.168055 4.938977 8.615905 40 1 0 1.476417 5.924460 7.102391 41 1 0 1.956635 8.728618 2.413294 42 1 0 0.456070 10.978416 -0.913392 43 1 0 -1.590975 11.560823 0.437904 44 1 0 -0.943660 11.046060 4.885787 45 1 0 -0.221258 10.056352 6.167785 46 1 0 -0.473926 6.482356 3.610704 47 1 0 -2.250546 6.482350 3.596766 48 1 0 -1.354252 7.413697 2.384653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886387 0.000000 3 F 8.726404 5.419544 0.000000 4 O 4.656051 4.243205 4.784684 0.000000 5 N 5.459592 3.888247 5.519270 2.833031 0.000000 6 N 5.960250 5.195609 6.135399 3.098996 1.351924 7 N 7.649184 5.319864 5.425039 4.431824 2.190401 8 N 2.553791 5.241977 7.434855 2.780613 4.359909 9 N 9.350765 12.650728 13.169087 9.009450 10.095305 10 C 7.239830 5.846857 6.033170 4.034732 2.081786 11 C 6.608336 4.013400 5.061530 3.746356 1.345863 12 C 4.091752 3.024395 5.797268 2.419673 1.445399 13 C 4.033891 2.886130 4.877756 1.402116 2.487111 14 C 2.847319 2.997598 5.891597 2.439604 3.844835 15 C 3.720382 3.815193 5.636087 2.944639 5.042341 16 C 1.735115 4.209495 7.182085 2.950094 4.268593 17 C 1.718879 6.304842 9.546347 4.999050 5.921763 18 C 2.540448 6.319856 8.804342 4.095532 5.323843 19 C 8.194171 11.537866 12.271784 7.979257 9.101618 20 C 3.987055 7.603484 9.503119 4.766130 6.015253 21 C 4.706197 8.672605 10.838185 6.074590 6.981191 22 C 6.080253 9.897944 11.634438 6.957572 7.881585 23 C 6.762722 10.174900 11.229038 6.763118 7.935277 24 C 6.292419 9.285118 9.945607 5.617226 7.098143 25 C 4.975440 7.970355 9.011787 4.487541 6.090171 26 C 5.259629 2.375609 3.621339 2.354917 2.986423 27 C 6.427744 3.624191 2.346238 2.640944 3.600670 28 C 7.597001 4.077286 1.342264 4.025440 4.604544 29 C 7.835276 3.615371 2.349355 4.938415 5.082576 30 C 6.912037 2.342801 3.606430 4.791338 4.665550 31 C 5.588104 1.356025 4.063820 3.681322 3.656083 32 H 8.031937 6.921848 6.678434 4.766196 3.123137 33 H 6.782204 3.395001 4.818332 4.214626 2.134650 34 H 4.155566 4.786532 5.732873 0.972478 3.190552 35 H 2.843438 2.271427 6.225875 3.355748 4.121936 36 H 2.455867 7.214202 10.624906 6.061844 6.846726 37 H 4.433962 8.670169 11.353919 6.571978 7.222992 38 H 6.780581 10.750999 12.671980 7.974097 8.718203 39 H 7.115286 9.735163 9.797494 5.807183 7.434022 40 H 4.912902 7.366706 8.021986 3.650996 5.615931 41 H 6.573621 4.512086 2.588938 2.240919 3.710347 42 H 8.869726 4.502198 2.592349 5.981298 6.044458 43 H 7.347593 2.554067 4.505230 5.760738 5.401244 44 H 4.134933 2.330433 6.127960 3.358923 2.077028 45 H 3.528651 3.861716 6.737950 2.719095 2.041192 46 H 4.214316 4.656021 5.523127 2.601577 5.155421 47 H 3.473417 4.392226 6.613609 3.931026 5.953199 48 H 4.613707 3.484862 4.916108 3.335280 5.239937 6 7 8 9 10 6 N 0.000000 7 N 2.262433 0.000000 8 N 4.441990 6.403749 0.000000 9 N 9.104590 11.182972 7.626766 0.000000 10 C 1.319753 1.359456 5.723363 9.871234 0.000000 11 C 2.204435 1.319381 5.634098 11.260379 2.086141 12 C 2.432259 3.600477 3.344638 9.971245 3.469395 13 C 3.305768 4.368186 2.961323 9.982311 4.271650 14 C 4.623543 5.864988 2.476128 10.041748 5.719121 15 C 5.743377 6.869795 3.183090 10.375415 6.752333 16 C 4.731003 6.420737 1.302001 8.886649 5.989600 17 C 6.040754 8.046914 2.304975 7.760703 7.359225 18 C 5.239488 7.352458 1.379466 6.863608 6.542456 19 C 8.177891 10.315183 6.484481 1.159420 9.030648 20 C 5.602738 7.831977 2.463188 5.388923 6.823920 21 C 6.480246 8.737060 3.725851 4.831316 7.663728 22 C 7.191580 9.445771 4.870816 3.508383 8.264967 23 C 7.127304 9.330868 5.081016 2.595473 8.101747 24 C 6.334738 8.484136 4.247706 3.511236 7.305590 25 C 5.522320 7.695790 2.868441 4.834155 6.626649 26 C 4.020050 4.286123 4.427755 11.329753 4.613296 27 C 4.367174 4.326239 5.198916 11.513102 4.689776 28 C 5.435736 4.868545 6.550228 12.830460 5.513582 29 C 6.128886 5.347133 7.216621 13.909543 6.199124 30 C 5.887604 5.310795 6.686519 13.767524 6.141220 31 C 4.901403 4.801056 5.354330 12.542136 5.398256 32 H 2.098382 2.150393 6.350644 9.574817 1.080539 33 H 3.232475 2.146921 6.115698 12.202451 3.146029 34 H 3.212794 4.941543 1.960324 8.143994 4.318910 35 H 5.104910 6.114188 3.317395 10.935177 6.144798 36 H 6.909292 8.944524 3.347114 7.715657 8.217110 37 H 6.837782 9.056168 4.064102 5.635137 8.049866 38 H 8.006776 10.247008 5.828353 3.487887 9.050386 39 H 6.605288 8.632746 4.888571 3.493136 7.450608 40 H 5.142014 7.194531 2.523623 5.648783 6.215592 41 H 4.151571 4.379280 4.951151 10.715999 4.479113 42 H 7.066634 6.056309 8.291716 14.913634 7.010232 43 H 6.685160 5.999034 7.442695 14.673226 6.918128 44 H 3.256663 3.977608 4.043178 10.887753 4.123880 45 H 2.504972 4.191691 2.731787 9.124534 3.742312 46 H 5.631675 6.881643 3.003717 9.652985 6.620024 47 H 6.647519 7.870016 3.484813 10.568262 7.721700 48 H 6.080275 6.861079 4.186298 11.334161 6.941791 11 12 13 14 15 11 C 0.000000 12 C 2.525054 0.000000 13 C 3.336598 1.553677 0.000000 14 C 4.761974 2.550961 1.564245 0.000000 15 C 5.833464 3.921576 2.559073 1.535409 0.000000 16 C 5.437226 2.966180 2.521817 1.506221 2.487727 17 C 7.211995 4.770204 4.811733 3.916949 4.686588 18 C 6.651840 4.352354 4.260644 3.669833 4.361279 19 C 10.305182 8.899009 8.902495 8.914176 9.277624 20 C 7.349542 5.317480 5.267863 4.932938 5.495840 21 C 8.317169 6.335176 6.496785 6.138642 6.788340 22 C 9.185971 7.409268 7.560842 7.335599 7.902843 23 C 9.189439 7.607878 7.598938 7.531717 7.942815 24 C 8.321148 6.784826 6.581412 6.591867 6.877725 25 C 7.358459 5.597801 5.332405 5.232019 5.566997 26 C 3.216581 2.511605 1.526219 2.537999 3.006097 27 C 3.580968 3.564202 2.532117 3.629894 3.685408 28 C 4.220078 4.699135 3.806074 4.780634 4.691426 29 C 4.542595 5.060258 4.349727 5.134311 5.134150 30 C 4.255281 4.381217 3.848750 4.428215 4.667708 31 C 3.599509 3.107420 2.563094 3.124929 3.631357 32 H 3.129131 4.455196 5.201353 6.626750 7.605995 33 H 1.080603 2.859973 3.521761 4.816801 5.830471 34 H 4.312352 2.637350 1.925007 2.510513 3.102007 35 H 4.890732 2.755453 2.167079 1.092522 2.155607 36 H 8.137388 5.728397 5.870728 4.953825 5.686756 37 H 8.555270 6.479406 6.781939 6.302885 7.068842 38 H 10.013989 8.260994 8.516914 8.265690 8.884543 39 H 8.574067 7.250894 6.928469 7.068269 7.214774 40 H 6.824491 5.132121 4.629149 4.609166 4.786257 41 H 3.866325 3.800782 2.722481 3.871687 3.835173 42 H 5.366275 6.104522 5.432531 6.186549 6.103232 43 H 4.921684 5.064302 4.697778 5.102175 5.381302 44 H 2.748717 1.090821 2.189097 2.815688 4.233329 45 H 3.312145 1.090553 2.180860 2.756676 4.192770 46 H 5.999135 4.214098 2.776136 2.167619 1.091815 47 H 6.795926 4.718344 3.511361 2.173251 1.092584 48 H 5.799567 4.243654 2.822957 2.173450 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432105 0.000000 18 C 2.226420 1.365926 0.000000 19 C 7.736613 6.614958 5.704199 0.000000 20 C 3.596204 2.537575 1.474791 4.229508 0.000000 21 C 4.717049 3.035897 2.503712 3.720475 1.399702 22 C 5.972924 4.412307 3.775666 2.453976 2.420680 23 C 6.317352 5.203703 4.268158 1.436054 2.793455 24 C 5.537462 4.938056 3.764291 2.455241 2.420247 25 C 4.154615 3.755574 2.486380 3.722124 1.399244 26 C 3.866626 6.242933 5.753671 10.278357 6.758727 27 C 4.884778 7.246052 6.565750 10.526929 7.380077 28 C 6.140754 8.539145 7.919696 11.865060 8.761982 29 C 6.585610 8.989589 8.556575 12.904658 9.549846 30 C 5.872317 8.207716 7.956072 12.711710 9.085116 31 C 4.524979 6.841339 6.597591 11.465419 7.750592 32 H 6.780145 7.967101 7.062735 8.829134 7.132991 33 H 5.700939 7.616081 7.188856 11.217070 8.037724 34 H 2.481451 4.224686 3.204935 7.087628 3.796222 35 H 2.119691 4.264108 4.328137 9.794145 5.699130 36 H 3.490840 1.079672 2.207510 6.609670 2.938103 37 H 4.822409 2.754785 2.728476 4.585929 2.160043 38 H 6.860759 5.079419 4.649803 2.673069 3.404083 39 H 6.179373 5.874728 4.633359 2.675299 3.403532 40 H 3.775093 4.020394 2.684445 4.596297 2.149504 41 H 4.907968 7.152653 6.297724 9.772918 6.925377 42 H 7.651288 10.057661 9.634818 13.924607 10.622277 43 H 6.514044 8.762449 8.651919 13.599462 9.855830 44 H 3.363530 5.099373 4.955887 9.799337 6.064611 45 H 2.570110 3.919351 3.501400 8.039091 4.420295 46 H 2.772158 4.812428 4.206898 8.592320 5.106092 47 H 2.698702 4.503862 4.416086 9.461475 5.608366 48 H 3.440136 5.718005 5.414168 10.252342 6.540081 21 22 23 24 25 21 C 0.000000 22 C 1.385575 0.000000 23 C 2.407958 1.399221 0.000000 24 C 2.787040 2.424279 1.398653 0.000000 25 C 2.412896 2.787974 2.408524 1.386192 0.000000 26 C 8.012325 9.052159 9.014335 7.922947 6.718134 27 C 8.692181 9.598438 9.362350 8.159060 7.080293 28 C 10.075407 10.982328 10.724469 9.501560 8.446458 29 C 10.825156 11.831729 11.701282 10.534236 9.397827 30 C 10.294985 11.401533 11.433208 10.360128 9.134944 31 C 8.937136 10.067598 10.158338 9.135134 7.878159 32 H 7.880460 8.312157 8.045124 7.305360 6.819462 33 H 9.037167 9.991952 10.050034 9.160548 8.115494 34 H 5.110765 5.994730 5.835214 4.726586 3.549380 35 H 6.792861 8.061746 8.388456 7.536670 6.163765 36 H 2.942307 4.260777 5.270679 5.277378 4.277881 37 H 1.084640 2.134105 3.386308 3.871408 3.400320 38 H 2.147911 1.083961 2.155572 3.405554 3.871899 39 H 3.871039 3.405687 2.155061 1.084011 2.148121 40 H 3.393802 3.871545 3.392024 2.143663 1.083587 41 H 8.256369 9.047751 8.679615 7.423736 6.446662 42 H 11.903511 12.899136 12.741116 11.554661 10.439857 43 H 11.018150 12.176853 12.292351 11.266023 10.008214 44 H 7.000009 8.154059 8.478573 7.726630 6.501325 45 H 5.336798 6.428377 6.730225 6.030361 4.854611 46 H 6.465511 7.451346 7.320956 6.159071 4.928247 47 H 6.815445 7.970605 8.111218 7.135751 5.820674 48 H 7.845721 8.947470 8.940153 7.825634 6.543571 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.406046 1.385569 0.000000 29 C 2.823991 2.428312 1.385239 0.000000 30 C 2.442495 2.786108 2.381922 1.390372 0.000000 31 C 1.394703 2.379139 2.721583 2.393541 1.384111 32 H 5.588954 5.528974 6.322444 7.096241 7.144091 33 H 3.023729 3.480627 3.855725 3.864036 3.446697 34 H 3.197688 3.607150 4.991985 5.876000 5.636092 35 H 2.754771 4.036783 4.995573 5.050939 4.094988 36 H 7.296094 8.320887 9.608726 10.028288 9.201628 37 H 8.305293 9.125420 10.493562 11.128357 10.473990 38 H 10.022508 10.613332 11.997821 12.816821 12.340944 39 H 8.154270 8.206813 9.497317 10.623229 10.590220 40 H 5.914915 6.162807 7.507649 8.508331 8.336449 41 H 2.145052 1.081631 2.146790 3.402992 3.867632 42 H 3.906949 3.403548 2.146333 1.083171 2.163019 43 H 3.409392 3.869071 3.378801 2.163071 1.083480 44 H 2.742207 3.978745 4.912241 4.969629 4.043686 45 H 3.460875 4.470161 5.690326 6.118129 5.425949 46 H 3.333033 3.680954 4.777432 5.484383 5.256337 47 H 4.013196 4.746029 5.673202 5.998579 5.435449 48 H 2.670659 3.206612 3.962001 4.280244 3.887609 31 32 33 34 35 31 C 0.000000 32 H 6.439300 0.000000 33 H 2.993906 4.160193 0.000000 34 H 4.436730 4.953952 4.880541 0.000000 35 H 2.819222 7.126009 4.742952 3.509910 0.000000 36 H 7.837968 8.775979 8.548789 5.263603 5.209458 37 H 9.094799 8.332993 9.212037 5.639310 6.803570 38 H 10.992819 9.053653 10.826005 7.014412 8.929216 39 H 9.440679 7.361125 9.436520 5.011210 8.075711 40 H 7.137024 6.476423 7.538039 2.776187 5.624068 41 H 3.366580 5.174989 4.046752 3.163949 4.519848 42 H 3.386850 7.860366 4.626229 6.928856 6.058923 43 H 2.134961 7.939496 3.984687 6.557952 4.567115 44 H 2.809940 5.157829 2.720605 3.624595 2.575041 45 H 4.109289 4.588602 3.807019 2.528538 3.066431 46 H 4.263342 7.366551 6.151084 2.670966 3.060898 47 H 4.439878 8.572627 6.761734 3.918952 2.516844 48 H 3.085742 7.837755 5.633126 3.762475 2.474352 36 37 38 39 40 36 H 0.000000 37 H 2.338230 0.000000 38 H 4.727903 2.459903 0.000000 39 H 6.287900 4.955361 4.299523 0.000000 40 H 4.742991 4.295666 4.955478 2.474579 0.000000 41 H 8.228361 8.801364 10.084922 7.368942 5.484665 42 H 11.092379 12.211497 13.888573 11.603326 9.530811 43 H 9.706798 11.112984 13.084218 11.548892 9.251641 44 H 5.989893 6.998807 8.949919 8.253268 6.082836 45 H 4.825434 5.436112 7.239892 6.608197 4.563784 46 H 5.823796 6.904030 8.479600 6.379505 4.038188 47 H 5.396325 7.008763 8.906592 7.545528 5.146931 48 H 6.716040 8.127150 9.938952 8.087274 5.699787 41 42 43 44 45 41 H 0.000000 42 H 4.287204 0.000000 43 H 4.950665 2.521030 0.000000 44 H 4.460433 5.966095 4.524120 0.000000 45 H 4.538976 7.173008 6.080386 1.773388 0.000000 46 H 3.519532 6.445687 6.091410 4.761709 4.401813 47 H 4.913928 6.919675 6.017003 4.919042 4.847850 48 H 3.562557 5.182816 4.587431 4.429257 4.751778 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773576 1.771995 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327641 0.0729494 0.0654667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5803923443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5379414554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000103 0.000023 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3657 3654. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3050 2540. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000001592 -0.000000387 -0.000000258 2 9 -0.000000740 0.000002076 0.000000600 3 9 -0.000000005 0.000000799 0.000001500 4 8 0.000006471 0.000002967 -0.000002881 5 7 0.000005185 0.000003789 -0.000001956 6 7 0.000000439 -0.000002389 0.000002526 7 7 0.000000361 -0.000000632 -0.000005118 8 7 -0.000003709 -0.000000480 0.000000965 9 7 -0.000000868 -0.000001264 -0.000001017 10 6 -0.000002732 0.000000301 -0.000000351 11 6 0.000002823 0.000000741 0.000005834 12 6 0.000005640 -0.000003564 -0.000000064 13 6 -0.000005369 -0.000001157 0.000002582 14 6 -0.000004504 -0.000002057 -0.000002282 15 6 -0.000001069 0.000000568 -0.000002897 16 6 0.000004551 0.000002476 0.000007803 17 6 0.000001737 0.000001647 -0.000001066 18 6 0.000003267 0.000000615 -0.000003923 19 6 -0.000003247 -0.000002078 -0.000006162 20 6 0.000000358 0.000000117 -0.000003197 21 6 0.000000398 -0.000002116 0.000001563 22 6 -0.000000566 0.000000655 -0.000001586 23 6 0.000005169 -0.000001816 -0.000000615 24 6 -0.000000840 -0.000001547 0.000003015 25 6 0.000000105 -0.000000240 -0.000000188 26 6 0.000003468 0.000002010 0.000003124 27 6 -0.000001873 0.000000962 0.000001318 28 6 -0.000000814 0.000000676 -0.000003246 29 6 -0.000000356 0.000000789 0.000002935 30 6 -0.000000864 0.000002016 -0.000001017 31 6 -0.000001821 0.000000981 -0.000001354 32 1 0.000000207 -0.000000384 0.000001081 33 1 0.000001196 0.000001341 0.000001865 34 1 0.000000310 -0.000001090 0.000003394 35 1 -0.000000294 -0.000001540 0.000001480 36 1 -0.000002016 -0.000000956 0.000000597 37 1 -0.000000752 -0.000001798 0.000000482 38 1 -0.000000949 -0.000001188 -0.000000640 39 1 -0.000001019 -0.000000828 -0.000001811 40 1 -0.000000842 -0.000001864 0.000000156 41 1 0.000000534 -0.000000055 0.000000455 42 1 0.000000451 0.000001613 0.000000797 43 1 0.000000874 0.000001311 0.000001396 44 1 -0.000000752 -0.000000218 -0.000000243 45 1 -0.000003038 -0.000001001 -0.000002031 46 1 -0.000001307 0.000001337 -0.000000809 47 1 -0.000001039 0.000000328 0.000000188 48 1 -0.000000565 0.000000535 -0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007803 RMS 0.000002240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005750 RMS 0.000001473 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 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 DE= 1.60D-09 DEPred=-2.63D-10 R=-6.07D+00 Trust test=-6.07D+00 RLast= 5.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00211 0.00282 0.00369 0.00470 Eigenvalues --- 0.00553 0.00751 0.00870 0.01136 0.01378 Eigenvalues --- 0.01434 0.01634 0.01736 0.01837 0.01903 Eigenvalues --- 0.02007 0.02024 0.02079 0.02129 0.02140 Eigenvalues --- 0.02165 0.02207 0.02226 0.02309 0.02337 Eigenvalues --- 0.02389 0.02444 0.02529 0.02650 0.02796 Eigenvalues --- 0.03068 0.03293 0.03566 0.04131 0.04492 Eigenvalues --- 0.04586 0.04889 0.04970 0.05216 0.05332 Eigenvalues --- 0.05519 0.05753 0.05936 0.06448 0.07097 Eigenvalues --- 0.07667 0.07827 0.08222 0.09082 0.11145 Eigenvalues --- 0.12253 0.12554 0.13149 0.13372 0.14052 Eigenvalues --- 0.14523 0.14737 0.14993 0.15325 0.15366 Eigenvalues --- 0.15545 0.15742 0.15838 0.16027 0.16251 Eigenvalues --- 0.17133 0.17690 0.18476 0.19095 0.19801 Eigenvalues --- 0.20594 0.20753 0.21198 0.21745 0.21905 Eigenvalues --- 0.22088 0.22428 0.22942 0.23301 0.23557 Eigenvalues --- 0.24018 0.24641 0.25267 0.26195 0.26453 Eigenvalues --- 0.27829 0.28664 0.29426 0.29524 0.30259 Eigenvalues --- 0.31435 0.32245 0.32461 0.33888 0.33991 Eigenvalues --- 0.34260 0.34512 0.34691 0.35029 0.35111 Eigenvalues --- 0.35294 0.35379 0.35533 0.35603 0.35609 Eigenvalues --- 0.35766 0.36104 0.36286 0.36528 0.36846 Eigenvalues --- 0.37362 0.37624 0.37799 0.38771 0.40816 Eigenvalues --- 0.41000 0.41678 0.42637 0.43573 0.45091 Eigenvalues --- 0.45123 0.46251 0.46334 0.46799 0.47417 Eigenvalues --- 0.48048 0.48957 0.49717 0.49838 0.51150 Eigenvalues --- 0.51684 0.52721 0.53194 0.54413 0.57635 Eigenvalues --- 0.60699 0.64013 1.27834 Eigenvalue 1 is 1.68D-06 Eigenvector: D6 D5 D7 D19 D18 1 -0.31708 -0.31104 -0.29707 -0.29296 -0.28427 D17 D16 D15 D14 D38 1 -0.22813 -0.21164 -0.20295 -0.14681 0.12975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 187 186 185 184 183 RFO step: Lambda=-1.09427811D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01193 0.03572 0.01004 0.31223 0.63009 Iteration 1 RMS(Cart)= 0.00007308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64961 0.00000 0.00001 0.00000 0.00001 2.64963 R6 1.83772 0.00000 0.00001 0.00000 0.00001 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00001 0.00001 0.00000 0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 -0.00001 0.00000 -0.00001 2.49326 R13 2.46043 0.00000 -0.00001 0.00000 -0.00001 2.46042 R14 2.60681 0.00000 -0.00001 0.00000 -0.00001 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 -0.00001 0.00000 -0.00001 2.93602 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06085 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95599 0.00001 0.00001 0.00000 0.00001 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84634 0.00000 0.00001 0.00000 0.00001 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04028 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 -0.00001 0.00000 -0.00001 2.78695 R32 2.71375 -0.00001 -0.00002 0.00000 -0.00002 2.71373 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 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0.00001 0.00000 0.00001 0.00124 D123 -0.00868 0.00000 0.00001 0.00000 0.00001 -0.00867 D124 -3.13972 0.00000 0.00003 0.00000 0.00003 -3.13969 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.909856D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989295 7.925894 6.668446 2 9 0 -2.028047 10.802630 2.837278 3 9 0 2.391032 9.503359 -0.018439 4 8 0 1.075304 8.397791 4.446915 5 7 0 1.120162 11.156038 5.091845 6 7 0 2.129791 10.893221 5.951658 7 7 0 2.734188 12.507192 4.485904 8 7 0 -0.506311 7.357954 6.483820 9 7 0 3.780779 4.283922 11.991862 10 6 0 3.069084 11.727981 5.548355 11 6 0 1.502089 12.113183 4.226198 12 6 0 -0.106715 10.393193 5.136839 13 6 0 -0.065838 9.168226 4.182019 14 6 0 -1.361376 8.310774 4.364330 15 6 0 -1.360482 7.093233 3.428873 16 6 0 -1.492531 7.854233 5.793695 17 6 0 -2.206032 7.240171 8.036228 18 6 0 -0.887201 7.011797 7.763667 19 6 0 2.993725 4.748850 11.278670 20 6 0 0.112504 6.436678 8.682814 21 6 0 -0.104930 6.412585 10.065316 22 6 0 0.834151 5.857617 10.919686 23 6 0 2.016737 5.323076 10.396634 24 6 0 2.249665 5.351361 9.017808 25 6 0 1.301621 5.905136 8.171598 26 6 0 0.050721 9.656784 2.740815 27 6 0 1.176458 9.341425 1.982411 28 6 0 1.295296 9.822021 0.688306 29 6 0 0.327041 10.619298 0.100335 30 6 0 -0.801627 10.940784 0.845916 31 6 0 -0.918366 10.458476 2.138013 32 1 0 4.028801 11.781364 6.041972 33 1 0 0.858218 12.485138 3.442118 34 1 0 0.938892 7.978448 5.313669 35 1 0 -2.220437 8.942572 4.126745 36 1 0 -2.753942 7.027343 8.941875 37 1 0 -1.006090 6.846847 10.484569 38 1 0 0.661346 5.844203 11.989700 39 1 0 3.168052 4.938971 8.615841 40 1 0 1.476394 5.924455 7.102374 41 1 0 1.956653 8.728642 2.413367 42 1 0 0.456210 10.978440 -0.913368 43 1 0 -1.590922 11.560784 0.437825 44 1 0 -0.943677 11.046096 4.885627 45 1 0 -0.221437 10.056420 6.167724 46 1 0 -0.473973 6.482388 3.610612 47 1 0 -2.250594 6.482309 3.596843 48 1 0 -1.354452 7.413705 2.384653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886456 0.000000 3 F 8.726440 5.419546 0.000000 4 O 4.656056 4.243226 4.784642 0.000000 5 N 5.459592 3.888341 5.519190 2.832998 0.000000 6 N 5.960189 5.195689 6.135309 3.098930 1.351925 7 N 7.649186 5.319999 5.424931 4.431772 2.190403 8 N 2.553792 5.242017 7.434833 2.780603 4.359868 9 N 9.350755 12.650787 13.168951 9.009425 10.095301 10 C 7.239781 5.846961 6.033066 4.034662 2.081782 11 C 6.608366 4.013541 5.061456 3.746332 1.345860 12 C 4.091779 3.024423 5.797192 2.419668 1.445402 13 C 4.033895 2.886151 4.877742 1.402122 2.487123 14 C 2.847316 2.997613 5.891645 2.439632 3.844846 15 C 3.720376 3.815134 5.636179 2.944712 5.042366 16 C 1.735117 4.209539 7.182101 2.950093 4.268568 17 C 1.718879 6.304909 9.546344 4.999042 5.921738 18 C 2.540449 6.319909 8.804310 4.095516 5.323803 19 C 8.194162 11.537918 12.271645 7.979223 9.101599 20 C 3.987053 7.603537 9.503053 4.766108 6.015213 21 C 4.706207 8.672681 10.838119 6.074573 6.981161 22 C 6.080259 9.898012 11.634341 6.957543 7.881548 23 C 6.762721 10.174952 11.228918 6.763086 7.935243 24 C 6.292409 9.285155 9.945493 5.617199 7.098115 25 C 4.975428 7.970389 9.011700 4.487517 6.090138 26 C 5.259655 2.375615 3.621336 2.354912 2.986438 27 C 6.427764 3.624193 2.346234 2.640919 3.600635 28 C 7.597045 4.077289 1.342263 4.025415 4.604502 29 C 7.835343 3.615372 2.349359 4.938396 5.082550 30 C 6.912114 2.342801 3.606434 4.791333 4.665568 31 C 5.588161 1.356026 4.063822 3.681327 3.656134 32 H 8.031861 6.921950 6.678336 4.766122 3.123132 33 H 6.782276 3.395172 4.818296 4.214635 2.134648 34 H 4.155579 4.786569 5.732839 0.972481 3.190477 35 H 2.843417 2.271465 6.225968 3.355772 4.121948 36 H 2.455862 7.214278 10.624906 6.061841 6.846717 37 H 4.433986 8.670275 11.353883 6.571978 7.222987 38 H 6.780587 10.751077 12.671884 7.974070 8.718171 39 H 7.115263 9.735180 9.797356 5.807148 7.433997 40 H 4.912884 7.366732 8.021913 3.650990 5.615923 41 H 6.573622 4.512090 2.588928 2.240883 3.710285 42 H 8.869806 4.502199 2.592353 5.981276 6.044416 43 H 7.347688 2.554066 4.505233 5.760737 5.401268 44 H 4.135053 2.330422 6.127820 3.358909 2.077028 45 H 3.528584 3.861675 6.737914 2.719150 2.041216 46 H 4.214369 4.655929 5.523090 2.601620 5.155417 47 H 3.473379 4.392224 6.613751 3.931067 5.953215 48 H 4.613668 3.484739 4.916315 3.335426 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441885 6.403683 0.000000 9 N 9.104541 11.182886 7.626751 0.000000 10 C 1.319753 1.359458 5.723258 9.871136 0.000000 11 C 2.204434 1.319379 5.634069 11.260342 2.086134 12 C 2.432266 3.600478 3.344654 9.971316 3.469395 13 C 3.305755 4.368203 2.961316 9.982311 4.271646 14 C 4.623515 5.865011 2.476135 10.041740 5.719108 15 C 5.743375 6.869832 3.183142 10.375432 6.752343 16 C 4.730921 6.420709 1.301997 8.886630 5.989528 17 C 6.040660 8.046869 2.304972 7.760693 7.359131 18 C 5.239377 7.352385 1.379460 6.863598 6.542339 19 C 8.177820 10.315082 6.484463 1.159420 9.030530 20 C 5.602627 7.831885 2.463179 5.388915 6.823788 21 C 6.480144 8.736972 3.725848 4.831306 7.663599 22 C 7.191474 9.445663 4.870806 3.508374 8.264823 23 C 7.127209 9.330755 5.081005 2.595465 8.101608 24 C 6.334655 8.484034 4.247695 3.511230 7.305466 25 C 5.522227 7.695696 2.868430 4.834147 6.626527 26 C 4.020052 4.286159 4.427752 11.329733 4.613312 27 C 4.367131 4.326209 5.198899 11.513033 4.689737 28 C 5.435690 4.868502 6.550222 12.830376 5.513537 29 C 6.128860 5.347123 7.216629 13.909484 6.199105 30 C 5.887620 5.310851 6.686542 13.767511 6.141255 31 C 4.901443 4.801144 5.354350 12.542145 5.398317 32 H 2.098379 2.150394 6.350514 9.574672 1.080539 33 H 3.232474 2.146914 6.115710 12.202436 3.146021 34 H 3.212659 4.941438 1.960326 8.143961 4.318773 35 H 5.104882 6.114232 3.317386 10.935158 6.144795 36 H 6.909216 8.944496 3.347115 7.715657 8.217032 37 H 6.837702 9.056112 4.064111 5.635125 8.049765 38 H 8.006677 10.246905 5.828343 3.487885 9.050248 39 H 6.605221 8.632647 4.888551 3.493142 7.450498 40 H 5.141956 7.194469 2.523618 5.648773 6.215509 41 H 4.151492 4.379202 4.951118 10.715902 4.479027 42 H 7.066591 6.056270 8.291729 14.913561 7.010191 43 H 6.685185 5.999101 7.442729 14.673229 6.918173 44 H 3.256685 3.977597 4.043254 10.887886 4.123885 45 H 2.505034 4.191721 2.731811 9.124695 3.742361 46 H 5.631654 6.881620 3.003829 9.653058 6.619996 47 H 6.647486 7.870051 3.484812 10.568193 7.721686 48 H 6.080337 6.861184 4.186362 11.334223 6.941877 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336633 1.553672 0.000000 14 C 4.762019 2.550963 1.564250 0.000000 15 C 5.833518 3.921583 2.559086 1.535411 0.000000 16 C 5.437228 2.966186 2.521810 1.506226 2.487758 17 C 7.211986 4.770235 4.811731 3.916947 4.686606 18 C 6.651807 4.352381 4.260637 3.669834 4.361315 19 C 10.305132 8.899069 8.902487 8.914164 9.277638 20 C 7.349495 5.317518 5.267856 4.932936 5.495875 21 C 8.317129 6.335229 6.496789 6.138650 6.788378 22 C 9.185915 7.409318 7.560838 7.335599 7.902876 23 C 9.189380 7.607929 7.598930 7.531712 7.942844 24 C 8.321096 6.784874 6.581403 6.591859 6.877752 25 C 7.358412 5.597841 5.332395 5.232011 5.567029 26 C 3.216633 2.511576 1.526219 2.538023 3.006111 27 C 3.580958 3.564150 2.532108 3.629928 3.685468 28 C 4.220056 4.699077 3.806069 4.780682 4.691497 29 C 4.542596 5.060202 4.349726 5.134364 5.134202 30 C 4.255341 4.381185 3.848757 4.428262 4.667722 31 C 3.599607 3.107409 2.563105 3.124958 3.631341 32 H 3.129124 4.455197 5.201345 6.626725 7.605999 33 H 1.080602 2.859967 3.521824 4.816886 5.830561 34 H 4.312288 2.637339 1.925016 2.510562 3.102125 35 H 4.890794 2.755433 2.167089 1.092521 2.155598 36 H 8.137394 5.728443 5.870733 4.953822 5.686762 37 H 8.555260 6.479480 6.781962 6.302907 7.068886 38 H 10.013937 8.261049 8.516913 8.265691 8.884573 39 H 8.574014 7.250937 6.928450 7.068247 7.214784 40 H 6.824471 5.132171 4.629147 4.609159 4.786284 41 H 3.866278 3.800726 2.722468 3.871716 3.835257 42 H 5.366250 6.104458 5.432530 6.186611 6.103298 43 H 4.921751 5.064274 4.697787 5.102224 5.381308 44 H 2.748689 1.090823 2.189078 2.815707 4.233318 45 H 3.312151 1.090551 2.180855 2.756623 4.192756 46 H 5.999135 4.214100 2.776113 2.167618 1.091814 47 H 6.795988 4.718349 3.511372 2.173253 1.092585 48 H 5.799673 4.243668 2.823011 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614952 5.704188 0.000000 20 C 3.596193 2.537574 1.474789 4.229500 0.000000 21 C 4.717047 3.035906 2.503715 3.720471 1.399704 22 C 5.972915 4.412312 3.775664 2.453975 2.420679 23 C 6.317338 5.203705 4.268155 1.436046 2.793456 24 C 5.537445 4.938050 3.764285 2.455228 2.420246 25 C 4.154598 3.755566 2.486373 3.722111 1.399242 26 C 3.866638 6.242944 5.753668 10.278330 6.758716 27 C 4.884785 7.246048 6.565727 10.526853 7.380036 28 C 6.140779 8.539158 7.919684 11.864971 8.761946 29 C 6.585649 8.989626 8.556583 12.904595 9.549832 30 C 5.872364 8.207770 7.956101 12.711692 9.085129 31 C 4.525014 6.841382 6.597617 11.465422 7.750610 32 H 6.780052 7.966972 7.062583 8.828966 7.132818 33 H 5.700984 7.616112 7.188862 11.217045 8.037714 34 H 2.481465 4.224681 3.204922 7.087587 3.796196 35 H 2.119682 4.264087 4.328119 9.794122 5.699112 36 H 3.490837 1.079674 2.207518 6.609677 2.938114 37 H 4.822422 2.754802 2.728488 4.585926 2.160050 38 H 6.860750 5.079422 4.649799 2.673079 3.404079 39 H 6.179344 5.874713 4.633345 2.675294 3.403526 40 H 3.775076 4.020380 2.684437 4.596280 2.149502 41 H 4.907960 7.152626 6.297681 9.772813 6.925312 42 H 7.651337 10.057707 9.634830 13.924531 10.622261 43 H 6.514103 8.762522 8.651963 13.599462 9.855859 44 H 3.363602 5.099500 4.955994 9.799461 6.064724 45 H 2.570059 3.919335 3.501429 8.039238 4.420376 46 H 2.772232 4.812520 4.207007 8.592393 5.106200 47 H 2.698702 4.503829 4.416064 9.461407 5.608334 48 H 3.440159 5.718007 5.414208 10.252397 6.540135 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012326 9.052147 9.014311 7.922920 6.718111 27 C 8.692146 9.598384 9.362283 8.158994 7.080238 28 C 10.075377 10.982272 10.724394 9.501485 8.446401 29 C 10.825151 11.831701 11.701232 10.534182 9.397788 30 C 10.295014 11.401544 11.433199 10.360108 9.134934 31 C 8.937172 10.067621 10.158345 9.135131 7.878159 32 H 7.880281 8.311959 8.044934 7.305194 6.819301 33 H 9.037163 9.991929 10.050005 9.160525 8.115480 34 H 5.110738 5.994691 5.835176 4.726559 3.549359 35 H 6.792851 8.061731 8.388439 7.536651 6.163745 36 H 2.942331 4.260800 5.270696 5.277383 4.277882 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256305 9.047666 8.679519 7.423647 6.446587 42 H 11.903505 12.899102 12.741057 11.554599 10.439815 43 H 11.018199 12.176884 12.292359 11.266017 10.008217 44 H 7.000150 8.154193 8.478691 7.726730 6.501418 45 H 5.336884 6.428480 6.730353 6.030498 4.854727 46 H 6.465623 7.451449 7.321048 6.159156 4.928342 47 H 6.815414 7.970566 8.111171 7.135701 5.820631 48 H 7.845772 8.947524 8.940218 7.825706 6.543641 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384112 32 H 5.588971 5.528941 6.322406 7.096230 7.144131 33 H 3.023816 3.480654 3.855738 3.864068 3.446792 34 H 3.197692 3.607135 4.991970 5.875994 5.636103 35 H 2.754825 4.036849 4.995666 5.051043 4.095084 36 H 7.296111 8.320886 9.608744 10.028331 9.201690 37 H 8.305319 9.125410 10.493560 11.128385 10.474051 38 H 10.022500 10.613281 11.997768 12.816798 12.340962 39 H 8.154228 8.206731 9.497221 10.623150 10.590176 40 H 5.914898 6.162764 7.507602 8.508297 8.336438 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742122 3.978635 4.912114 4.969497 4.043579 45 H 3.460850 4.470142 5.690294 6.118078 5.425897 46 H 3.332962 3.680903 4.777376 5.484313 5.256252 47 H 4.013243 4.746116 5.673323 5.998704 5.435541 48 H 2.670723 3.206775 3.962164 4.280345 3.887623 31 32 33 34 35 31 C 0.000000 32 H 6.439362 0.000000 33 H 2.994044 4.160185 0.000000 34 H 4.436748 4.953800 4.880519 0.000000 35 H 2.819292 7.125996 4.743059 3.509941 0.000000 36 H 7.838019 8.775863 8.548834 5.263602 5.209434 37 H 9.094864 8.332842 9.212062 5.639298 6.803574 38 H 10.992849 9.053459 10.825985 7.014373 8.929201 39 H 9.440656 7.360980 9.436492 5.011179 8.075681 40 H 7.137023 6.476312 7.538048 2.776195 5.624052 41 H 3.366582 5.174909 4.046745 3.163919 4.519902 42 H 3.386850 7.860334 4.626230 6.928847 6.059038 43 H 2.134960 7.939547 3.984783 6.557968 4.567215 44 H 2.809860 5.157838 2.720549 3.624603 2.575040 45 H 4.109249 4.588657 3.807001 2.528586 3.066310 46 H 4.263250 7.366521 6.151108 2.671102 3.060888 47 H 4.439923 8.572598 6.761849 3.919023 2.516863 48 H 3.085714 7.837847 5.633256 3.762645 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338262 0.000000 38 H 4.727923 2.459890 0.000000 39 H 6.287894 4.955361 4.299529 0.000000 40 H 4.742981 4.295670 4.955472 2.474564 0.000000 41 H 8.228338 8.801324 10.084839 7.368839 5.484606 42 H 11.092432 12.211525 13.888544 11.603236 9.530774 43 H 9.706882 11.113068 13.084259 11.548861 9.251640 44 H 5.990040 6.998981 8.950064 8.253350 6.082920 45 H 4.825433 5.436192 7.239992 6.608343 4.563917 46 H 5.823882 6.904149 8.479703 6.379561 4.038270 47 H 5.396275 7.008740 8.906549 7.545459 5.146881 48 H 6.716026 8.127196 9.939000 8.087339 5.699864 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460333 5.965953 4.524021 0.000000 45 H 4.538972 7.172949 6.080324 1.773376 0.000000 46 H 3.519516 6.445627 6.091326 4.761692 4.401852 47 H 4.914016 6.919826 6.017098 4.919059 4.847801 48 H 3.562766 5.182931 4.587409 4.429206 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327626 0.0729500 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5806063403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5381555582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000074 -0.000006 -0.000003 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3674 3584. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3666 3559. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000029 0.000000360 0.000000161 2 9 0.000000051 0.000001015 0.000000720 3 9 -0.000000435 0.000000890 0.000000124 4 8 -0.000000117 0.000000088 -0.000000218 5 7 0.000000435 -0.000000057 0.000000529 6 7 0.000000343 -0.000000443 0.000000369 7 7 0.000000465 -0.000000263 0.000000798 8 7 -0.000000100 -0.000000119 -0.000000175 9 7 -0.000000266 -0.000002052 -0.000001341 10 6 0.000000728 -0.000000483 0.000000393 11 6 0.000000632 0.000000093 0.000000677 12 6 0.000000413 0.000000310 0.000000427 13 6 -0.000000112 0.000000338 0.000000314 14 6 -0.000000091 0.000000557 0.000000135 15 6 -0.000000434 0.000000714 -0.000000220 16 6 0.000000019 0.000000313 -0.000000027 17 6 0.000000002 -0.000000146 -0.000000090 18 6 -0.000000078 -0.000000297 -0.000000194 19 6 -0.000000046 -0.000001767 -0.000000875 20 6 -0.000000111 -0.000000676 -0.000000479 21 6 -0.000000017 -0.000000992 -0.000000517 22 6 0.000000118 -0.000001360 -0.000000631 23 6 -0.000000157 -0.000001335 -0.000000818 24 6 -0.000000269 -0.000001141 -0.000000916 25 6 -0.000000263 -0.000000797 -0.000000666 26 6 0.000000003 0.000000708 0.000000349 27 6 -0.000000171 0.000000575 0.000000035 28 6 -0.000000153 0.000000843 0.000000026 29 6 -0.000000050 0.000001201 0.000000523 30 6 0.000000091 0.000001272 0.000000487 31 6 0.000000101 0.000000932 0.000000574 32 1 0.000000571 -0.000000762 0.000000425 33 1 0.000000510 0.000000375 0.000000801 34 1 -0.000000130 -0.000000074 -0.000000103 35 1 -0.000000075 0.000000749 0.000000292 36 1 0.000000070 -0.000000216 -0.000000052 37 1 0.000000104 -0.000000804 -0.000000228 38 1 0.000000101 -0.000001529 -0.000000602 39 1 -0.000000348 -0.000001179 -0.000001007 40 1 -0.000000322 -0.000000544 -0.000000720 41 1 -0.000000157 0.000000377 -0.000000044 42 1 -0.000000120 0.000001348 0.000000589 43 1 0.000000088 0.000001416 0.000000858 44 1 0.000000368 0.000000294 0.000000696 45 1 0.000000347 -0.000000144 0.000000390 46 1 -0.000000525 0.000000611 -0.000000362 47 1 -0.000000542 0.000000828 -0.000000235 48 1 -0.000000444 0.000000975 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002052 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000264 RMS 0.000000049 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 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 159 160 161 162 163 164 165 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 DE= -1.77D-09 DEPred=-1.91D-09 R= 9.25D-01 Trust test= 9.25D-01 RLast= 4.99D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00001 0.00040 0.00211 0.00256 0.00292 Eigenvalues --- 0.00505 0.00631 0.00727 0.00798 0.01137 Eigenvalues --- 0.01355 0.01616 0.01745 0.01772 0.01784 Eigenvalues --- 0.01947 0.01987 0.02035 0.02107 0.02133 Eigenvalues --- 0.02156 0.02165 0.02206 0.02229 0.02264 Eigenvalues --- 0.02330 0.02355 0.02390 0.02582 0.02666 Eigenvalues --- 0.03018 0.03084 0.03378 0.03573 0.04033 Eigenvalues --- 0.04365 0.04416 0.04700 0.04901 0.05101 Eigenvalues --- 0.05362 0.05436 0.05874 0.05992 0.06661 Eigenvalues --- 0.07001 0.07708 0.07952 0.08945 0.10307 Eigenvalues --- 0.11716 0.12262 0.12373 0.12888 0.13452 Eigenvalues --- 0.13891 0.14043 0.14520 0.14989 0.15037 Eigenvalues --- 0.15337 0.15501 0.15670 0.15914 0.16206 Eigenvalues --- 0.16330 0.16858 0.17270 0.18346 0.19602 Eigenvalues --- 0.19649 0.20220 0.20566 0.21122 0.21509 Eigenvalues --- 0.21880 0.22472 0.22727 0.22905 0.23127 Eigenvalues --- 0.23415 0.24584 0.25186 0.25738 0.25999 Eigenvalues --- 0.26723 0.27116 0.27618 0.29020 0.30075 Eigenvalues --- 0.30096 0.31390 0.32575 0.33189 0.33633 Eigenvalues --- 0.34213 0.34323 0.34481 0.34644 0.34764 Eigenvalues --- 0.34945 0.35413 0.35466 0.35512 0.35577 Eigenvalues --- 0.35616 0.35942 0.36051 0.36374 0.36608 Eigenvalues --- 0.36754 0.37129 0.37378 0.38725 0.40048 Eigenvalues --- 0.40405 0.41142 0.42643 0.42792 0.44103 Eigenvalues --- 0.44859 0.45258 0.46585 0.46871 0.47615 Eigenvalues --- 0.48022 0.48456 0.49483 0.50208 0.51693 Eigenvalues --- 0.52037 0.52754 0.53970 0.54872 0.56140 Eigenvalues --- 0.61431 0.63619 1.26445 Eigenvalue 1 is 8.92D-06 Eigenvector: D13 D12 D9 D64 D19 1 0.32038 0.31004 -0.25662 -0.21080 -0.18908 D18 D68 D17 D50 D66 1 -0.18769 -0.18765 -0.18307 0.17342 -0.16442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 188 187 186 185 184 RFO step: Lambda=-1.32400949D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.99810 0.00579 0.01322 -0.00908 -0.00803 Iteration 1 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60681 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 -0.00001 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64418 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01721 D89 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10528 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 -0.00001 -0.00001 -3.13268 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13984 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00001 0.00001 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.263442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989273 7.925917 6.668451 2 9 0 -2.028039 10.802642 2.837290 3 9 0 2.391011 9.503352 -0.018464 4 8 0 1.075318 8.397799 4.446901 5 7 0 1.120146 11.156050 5.091845 6 7 0 2.129787 10.893236 5.951647 7 7 0 2.734164 12.507205 4.485882 8 7 0 -0.506297 7.357950 6.483818 9 7 0 3.780740 4.283881 11.991892 10 6 0 3.069074 11.727997 5.548333 11 6 0 1.502061 12.113195 4.226193 12 6 0 -0.106717 10.393186 5.136840 13 6 0 -0.065829 9.168229 4.182013 14 6 0 -1.361360 8.310766 4.364328 15 6 0 -1.360460 7.093221 3.428875 16 6 0 -1.492511 7.854236 5.793695 17 6 0 -2.206014 7.240197 8.036235 18 6 0 -0.887187 7.011804 7.763669 19 6 0 2.993700 4.748818 11.278692 20 6 0 0.112513 6.436681 8.682816 21 6 0 -0.104927 6.412589 10.065316 22 6 0 0.834143 5.857611 10.919692 23 6 0 2.016724 5.323055 10.396648 24 6 0 2.249658 5.351338 9.017822 25 6 0 1.301626 5.905124 8.171606 26 6 0 0.050725 9.656792 2.740812 27 6 0 1.176453 9.341423 1.982397 28 6 0 1.295284 9.822019 0.688291 29 6 0 0.327033 10.619308 0.100330 30 6 0 -0.801626 10.940801 0.845922 31 6 0 -0.918361 10.458490 2.138019 32 1 0 4.028795 11.781390 6.041944 33 1 0 0.858180 12.485152 3.442122 34 1 0 0.938914 7.978460 5.313657 35 1 0 -2.220426 8.942558 4.126739 36 1 0 -2.753925 7.027381 8.941885 37 1 0 -1.006087 6.846858 10.484564 38 1 0 0.661332 5.844199 11.989705 39 1 0 3.168043 4.938937 8.615860 40 1 0 1.476405 5.924441 7.102384 41 1 0 1.956643 8.728631 2.413346 42 1 0 0.456196 10.978447 -0.913373 43 1 0 -1.590922 11.560806 0.437838 44 1 0 -0.943693 11.046077 4.885640 45 1 0 -0.221425 10.056401 6.167722 46 1 0 -0.473956 6.482376 3.610627 47 1 0 -2.250575 6.482299 3.596839 48 1 0 -1.354418 7.413686 2.384653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886442 0.000000 3 F 8.726431 5.419547 0.000000 4 O 4.656056 4.243224 4.784640 0.000000 5 N 5.459558 3.888314 5.519218 2.833005 0.000000 6 N 5.960165 5.195665 6.135327 3.098930 1.351926 7 N 7.649153 5.319959 5.424944 4.431761 2.190403 8 N 2.553791 5.242020 7.434838 2.780615 4.359870 9 N 9.350750 12.650807 13.169012 9.009468 10.095352 10 C 7.239755 5.846930 6.033079 4.034654 2.081784 11 C 6.608329 4.013503 5.061485 3.746330 1.345860 12 C 4.091745 3.024411 5.797208 2.419668 1.445399 13 C 4.033887 2.886150 4.877743 1.402121 2.487120 14 C 2.847314 2.997624 5.891639 2.439630 3.844840 15 C 3.720386 3.815159 5.636170 2.944710 5.042366 16 C 1.735117 4.209539 7.182098 2.950095 4.268553 17 C 1.718877 6.304897 9.546345 4.999050 5.921713 18 C 2.540447 6.319906 8.804317 4.095529 5.323797 19 C 8.194159 11.537934 12.271698 7.979262 9.101643 20 C 3.987051 7.603536 9.503068 4.766126 6.015218 21 C 4.706199 8.672675 10.838134 6.074589 6.981164 22 C 6.080251 9.898012 11.634368 6.957567 7.881564 23 C 6.762718 10.174964 11.228960 6.763120 7.935277 24 C 6.292408 9.285170 9.945535 5.617234 7.098153 25 C 4.975429 7.970401 9.011729 4.487546 6.090163 26 C 5.259645 2.375614 3.621338 2.354909 2.986435 27 C 6.427755 3.624193 2.346235 2.640916 3.600654 28 C 7.597036 4.077290 1.342263 4.025411 4.604519 29 C 7.835334 3.615373 2.349357 4.938392 5.082552 30 C 6.912104 2.342803 3.606432 4.791329 4.665555 31 C 5.588150 1.356026 4.063822 3.681323 3.656116 32 H 8.031841 6.921921 6.678348 4.766117 3.123136 33 H 6.782235 3.395132 4.818336 4.214639 2.134648 34 H 4.155585 4.786566 5.732835 0.972480 3.190474 35 H 2.843411 2.271477 6.225958 3.355771 4.121941 36 H 2.455862 7.214263 10.624907 6.061850 6.846688 37 H 4.433973 8.670261 11.353891 6.571989 7.222979 38 H 6.780576 10.751073 12.671910 7.974092 8.718185 39 H 7.115265 9.735203 9.797409 5.807189 7.434048 40 H 4.912889 7.366749 8.021944 3.651021 5.615952 41 H 6.573612 4.512089 2.588931 2.240878 3.710317 42 H 8.869795 4.502200 2.592349 5.981271 6.044421 43 H 7.347676 2.554066 4.505232 5.760732 5.401249 44 H 4.134998 2.330409 6.127846 3.358910 2.077028 45 H 3.528551 3.861672 6.737922 2.719142 2.041214 46 H 4.214371 4.655956 5.523100 2.601624 5.155424 47 H 3.473400 4.392244 6.613736 3.931070 5.953214 48 H 4.613682 3.484777 4.916291 3.335411 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441890 6.403683 0.000000 9 N 9.104602 11.182959 7.626760 0.000000 10 C 1.319753 1.359460 5.723261 9.871210 0.000000 11 C 2.204434 1.319378 5.634068 11.260401 2.086135 12 C 2.432264 3.600476 3.344648 9.971342 3.469394 13 C 3.305749 4.368187 2.961321 9.982342 4.271634 14 C 4.623509 5.864997 2.476132 10.041750 5.719097 15 C 5.743371 6.869820 3.183136 10.375432 6.752334 16 C 4.730910 6.420691 1.301994 8.886634 5.989514 17 C 6.040644 8.046847 2.304974 7.760687 7.359114 18 C 5.239377 7.352381 1.379462 6.863598 6.542338 19 C 8.177874 10.315144 6.484471 1.159420 9.030594 20 C 5.602639 7.831895 2.463180 5.388916 6.823801 21 C 6.480156 8.736983 3.725847 4.831305 7.663614 22 C 7.191501 9.445691 4.870808 3.508372 8.264856 23 C 7.127253 9.330803 5.081011 2.595465 8.101659 24 C 6.334701 8.484082 4.247700 3.511235 7.305517 25 C 5.522257 7.695726 2.868435 4.834151 6.626558 26 C 4.020044 4.286137 4.427758 11.329769 4.613295 27 C 4.367140 4.326208 5.198904 11.513081 4.689738 28 C 5.435698 4.868500 6.550226 12.830427 5.513536 29 C 6.128855 5.347102 7.216634 13.909528 6.199089 30 C 5.887603 5.310814 6.686547 13.767546 6.141226 31 C 4.901424 4.801107 5.354354 12.542175 5.398288 32 H 2.098381 2.150397 6.350522 9.574761 1.080540 33 H 3.232475 2.146913 6.115710 12.202490 3.146022 34 H 3.212651 4.941423 1.960343 8.143998 4.318759 35 H 5.104878 6.114217 3.317385 10.935168 6.144787 36 H 6.909197 8.944470 3.347119 7.715645 8.217013 37 H 6.837705 9.056113 4.064108 5.635122 8.049772 38 H 8.006702 10.246933 5.828344 3.487880 9.050280 39 H 6.605277 8.632708 4.888558 3.493149 7.450561 40 H 5.141986 7.194499 2.523623 5.648778 6.215539 41 H 4.151514 4.379219 4.951120 10.715955 4.479044 42 H 7.066588 6.056252 8.291733 14.913607 7.010178 43 H 6.685163 5.999058 7.442733 14.673259 6.918140 44 H 3.256687 3.977604 4.043237 10.887901 4.123891 45 H 2.505031 4.191722 2.731795 9.124707 3.742360 46 H 5.631654 6.881617 3.003814 9.653052 6.619992 47 H 6.647485 7.870039 3.484813 10.568194 7.721680 48 H 6.080329 6.861166 4.186355 11.334221 6.941861 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336624 1.553669 0.000000 14 C 4.762009 2.550956 1.564251 0.000000 15 C 5.833514 3.921580 2.559091 1.535412 0.000000 16 C 5.437210 2.966168 2.521808 1.506224 2.487761 17 C 7.211959 4.770208 4.811728 3.916946 4.686612 18 C 6.651800 4.352368 4.260640 3.669832 4.361314 19 C 10.305182 8.899091 8.902514 8.914172 9.277638 20 C 7.349500 5.317513 5.267864 4.932935 5.495871 21 C 8.317132 6.335222 6.496794 6.138646 6.788371 22 C 9.185934 7.409321 7.560850 7.335598 7.902870 23 C 9.189418 7.607944 7.598952 7.531717 7.942841 24 C 8.321137 6.784892 6.581427 6.591864 6.877750 25 C 7.358437 5.597851 5.332413 5.232015 5.567026 26 C 3.216621 2.511577 1.526218 2.538025 3.006122 27 C 3.580972 3.564161 2.532108 3.629923 3.685463 28 C 4.220070 4.699088 3.806069 4.780678 4.691494 29 C 4.542591 5.060208 4.349725 5.134365 5.134212 30 C 4.255316 4.381183 3.848755 4.428269 4.667742 31 C 3.599577 3.107404 2.563103 3.124967 3.631363 32 H 3.129126 4.455197 5.201336 6.626718 7.605993 33 H 1.080602 2.859968 3.521819 4.816878 5.830562 34 H 4.312279 2.637330 1.925013 2.510561 3.102125 35 H 4.890781 2.755430 2.167089 1.092521 2.155598 36 H 8.137363 5.728413 5.870730 4.953822 5.686771 37 H 8.555251 6.479464 6.781961 6.302900 7.068878 38 H 10.013953 8.261049 8.516923 8.265689 8.884566 39 H 8.574069 7.250963 6.928480 7.068257 7.214783 40 H 6.824500 5.132184 4.629168 4.609165 4.786284 41 H 3.866307 3.800740 2.722467 3.871704 3.835237 42 H 5.366249 6.104465 5.432529 6.186611 6.103306 43 H 4.921718 5.064269 4.697785 5.102232 5.381331 44 H 2.748695 1.090824 2.189075 2.815694 4.233312 45 H 3.312151 1.090550 2.180849 2.756615 4.192746 46 H 5.999140 4.214098 2.776122 2.167616 1.091813 47 H 6.795981 4.718344 3.511377 2.173254 1.092585 48 H 5.799666 4.243668 2.823011 2.173457 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226411 1.365928 0.000000 19 C 7.736595 6.614947 5.704189 0.000000 20 C 3.596191 2.537573 1.474788 4.229502 0.000000 21 C 4.717042 3.035897 2.503711 3.720471 1.399702 22 C 5.972912 4.412303 3.775661 2.453974 2.420678 23 C 6.317341 5.203701 4.268156 1.436047 2.793457 24 C 5.537448 4.938048 3.764286 2.455232 2.420245 25 C 4.154600 3.755568 2.486374 3.722115 1.399242 26 C 3.866637 6.242941 5.753672 10.278361 6.758724 27 C 4.884782 7.246047 6.565733 10.526894 7.380048 28 C 6.140775 8.539156 7.919688 11.865015 8.761957 29 C 6.585649 8.989622 8.556587 12.904632 9.549841 30 C 5.872365 8.207764 7.956103 12.711721 9.085134 31 C 4.525014 6.841375 6.597618 11.465447 7.750614 32 H 6.780043 7.966962 7.062589 8.829044 7.132838 33 H 5.700967 7.616083 7.188853 11.217091 8.037717 34 H 2.481471 4.224694 3.204938 7.087621 3.796216 35 H 2.119681 4.264083 4.328117 9.794130 5.699111 36 H 3.490838 1.079675 2.207520 6.609667 2.938113 37 H 4.822414 2.754788 2.728482 4.585924 2.160048 38 H 6.860745 5.079410 4.649795 2.673077 3.404078 39 H 6.179349 5.874713 4.633347 2.675297 3.403525 40 H 3.775081 4.020386 2.684441 4.596284 2.149501 41 H 4.907953 7.152625 6.297685 9.772859 6.925325 42 H 7.651335 10.057702 9.634833 13.924570 10.622270 43 H 6.514104 8.762513 8.651963 13.599487 9.855862 44 H 3.363571 5.099454 4.955966 9.799471 6.064705 45 H 2.570036 3.919304 3.501408 8.039246 4.420361 46 H 2.772227 4.812518 4.206996 8.592385 5.106186 47 H 2.698713 4.503846 4.416070 9.461408 5.608336 48 H 3.440163 5.718015 5.414207 10.252394 6.540129 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787037 2.424274 1.398650 0.000000 25 C 2.412893 2.787969 2.408523 1.386191 0.000000 26 C 8.012331 9.052160 9.014337 7.922947 6.718132 27 C 8.692157 9.598404 9.362316 8.159028 7.080263 28 C 10.075386 10.982292 10.724428 9.501521 8.446426 29 C 10.825157 11.831716 11.701261 10.534213 9.397811 30 C 10.295015 11.401553 11.433221 10.360134 9.134953 31 C 8.937171 10.067628 10.158365 9.135154 7.878176 32 H 7.880305 8.312002 8.044996 7.305254 6.819340 33 H 9.037162 9.991943 10.050039 9.160564 8.115505 34 H 5.110755 5.994714 5.835208 4.726590 3.549388 35 H 6.792847 8.061730 8.388445 7.536657 6.163749 36 H 2.942321 4.260787 5.270688 5.277379 4.277883 37 H 1.084641 2.134102 3.386310 3.871407 3.400320 38 H 2.147904 1.083961 2.155577 3.405552 3.871895 39 H 3.871035 3.405685 2.155061 1.084010 2.148113 40 H 3.393799 3.871538 3.392019 2.143659 1.083586 41 H 8.256318 9.047690 8.679555 7.423683 6.446612 42 H 11.903510 12.899118 12.741087 11.554631 10.439838 43 H 11.018196 12.176889 12.292377 11.266040 10.008233 44 H 7.000127 8.154180 8.478694 7.726737 6.501417 45 H 5.336870 6.428474 6.730356 6.030501 4.854723 46 H 6.465606 7.451435 7.321038 6.159146 4.928331 47 H 6.815413 7.970564 8.111171 7.135701 5.820632 48 H 7.845764 8.947517 8.940213 7.825700 6.543635 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428308 1.385236 0.000000 30 C 2.442497 2.786106 2.381922 1.390372 0.000000 31 C 1.394707 2.379139 2.721586 2.393542 1.384112 32 H 5.588956 5.528943 6.322405 7.096214 7.144103 33 H 3.023812 3.480679 3.855765 3.864074 3.446772 34 H 3.197689 3.607130 4.991966 5.875990 5.636098 35 H 2.754823 4.036841 4.995657 5.051040 4.095086 36 H 7.296107 8.320886 9.608741 10.028326 9.201682 37 H 8.305316 9.125414 10.493562 11.128383 10.474044 38 H 10.022511 10.613300 11.997787 12.816811 12.340968 39 H 8.154264 8.206774 9.497266 10.623192 10.590212 40 H 5.914923 6.162791 7.507629 8.508324 8.336462 41 H 2.145050 1.081631 2.146789 3.402988 3.867630 42 H 3.906949 3.403543 2.146328 1.083171 2.163020 43 H 3.409393 3.869068 3.378800 2.163072 1.083479 44 H 2.742129 3.978654 4.912135 4.969514 4.043586 45 H 3.460848 4.470146 5.690299 6.118081 5.425897 46 H 3.332984 3.680914 4.777391 5.484339 5.256283 47 H 4.013249 4.746108 5.673315 5.998707 5.435553 48 H 2.670731 3.206757 3.962150 4.280353 3.887649 31 32 33 34 35 31 C 0.000000 32 H 6.439335 0.000000 33 H 2.994017 4.160187 0.000000 34 H 4.436744 4.953790 4.880515 0.000000 35 H 2.819296 7.125990 4.743046 3.509942 0.000000 36 H 7.838010 8.775850 8.548798 5.263616 5.209429 37 H 9.094855 8.332857 9.212048 5.639311 6.803567 38 H 10.992853 9.053502 10.825995 7.014395 8.929199 39 H 9.440688 7.361053 9.436545 5.011213 8.075691 40 H 7.137045 6.476347 7.538079 2.776226 5.624059 41 H 3.366581 5.174927 4.046783 3.163912 4.519889 42 H 3.386851 7.860319 4.626240 6.928842 6.059033 43 H 2.134960 7.939513 3.984751 6.557963 4.567219 44 H 2.809861 5.157845 2.720556 3.624594 2.575028 45 H 4.109246 4.588657 3.807003 2.528568 3.066311 46 H 4.263279 7.366519 6.151121 2.671101 3.060886 47 H 4.439938 8.572595 6.761844 3.919031 2.516858 48 H 3.085743 7.837831 5.633258 3.762634 2.474325 36 37 38 39 40 36 H 0.000000 37 H 2.338244 0.000000 38 H 4.727907 2.459890 0.000000 39 H 6.287893 4.955359 4.299527 0.000000 40 H 4.742987 4.295668 4.955471 2.474565 0.000000 41 H 8.228337 8.801330 10.084862 7.368885 5.484632 42 H 11.092426 12.211522 13.888557 11.603279 9.530800 43 H 9.706870 11.113057 13.084260 11.548893 9.251662 44 H 5.989990 6.998948 8.950049 8.253367 6.082925 45 H 4.825401 5.436174 7.239985 6.608352 4.563914 46 H 5.823882 6.904131 8.479687 6.379555 4.038262 47 H 5.396294 7.008738 8.906547 7.545460 5.146885 48 H 6.716036 8.127189 9.938992 8.087335 5.699859 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950662 2.521033 0.000000 44 H 4.460353 5.965972 4.524024 0.000000 45 H 4.538976 7.172953 6.080323 1.773376 0.000000 46 H 3.519511 6.445651 6.091358 4.761688 4.401836 47 H 4.913996 6.919825 6.017114 4.919046 4.847793 48 H 3.562729 5.182936 4.587442 4.429209 4.751761 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773574 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327644 0.0729495 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5807181752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5382673741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000033 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 8.44D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1368 733. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2411 71. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000476 0.000000855 -0.000000205 2 9 0.000000150 0.000001321 0.000000656 3 9 -0.000000384 0.000000623 0.000000313 4 8 0.000000459 0.000000434 0.000000181 5 7 0.000002842 -0.000000280 0.000001449 6 7 -0.000000179 -0.000000483 0.000000238 7 7 0.000000789 -0.000000101 0.000002234 8 7 0.000001377 -0.000001079 0.000002540 9 7 0.000000331 -0.000002235 -0.000001059 10 6 0.000000036 0.000000480 -0.000000637 11 6 0.000001338 0.000000463 0.000000043 12 6 -0.000000608 0.000001265 0.000000848 13 6 -0.000000936 -0.000001076 -0.000000726 14 6 -0.000001135 0.000001566 -0.000001693 15 6 -0.000000262 0.000001192 0.000000229 16 6 -0.000002447 -0.000000035 -0.000001311 17 6 0.000000523 -0.000000785 -0.000000263 18 6 0.000000379 0.000000445 -0.000000905 19 6 -0.000000964 -0.000001468 -0.000001730 20 6 -0.000000741 -0.000000965 -0.000001085 21 6 -0.000000552 -0.000000997 0.000001038 22 6 -0.000000051 -0.000001391 -0.000000132 23 6 0.000000441 -0.000001086 -0.000002314 24 6 0.000000242 -0.000001406 0.000000495 25 6 0.000000014 -0.000000912 -0.000000460 26 6 0.000000465 -0.000000129 -0.000000109 27 6 -0.000000983 0.000000901 0.000000796 28 6 0.000000646 0.000000987 0.000000066 29 6 -0.000000895 0.000001215 0.000000798 30 6 -0.000000734 0.000001371 0.000000831 31 6 -0.000000219 0.000000857 -0.000000550 32 1 -0.000000099 -0.000001216 -0.000000196 33 1 0.000000546 0.000000163 0.000000626 34 1 0.000000103 -0.000000828 0.000000611 35 1 0.000000320 0.000000641 0.000000414 36 1 0.000000389 -0.000000152 -0.000000559 37 1 0.000000420 -0.000000767 -0.000000248 38 1 -0.000000098 -0.000001469 -0.000000495 39 1 -0.000000323 -0.000001172 -0.000001169 40 1 -0.000000270 -0.000000558 -0.000001103 41 1 0.000000309 0.000000320 -0.000000044 42 1 -0.000000092 0.000001722 0.000000295 43 1 0.000000291 0.000001350 0.000000777 44 1 0.000000912 0.000000021 0.000000855 45 1 0.000000163 0.000000052 0.000000944 46 1 0.000000063 0.000000034 -0.000000380 47 1 -0.000000559 0.000000985 -0.000000042 48 1 -0.000000543 0.000001326 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002842 RMS 0.000000914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002465 RMS 0.000000464 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 DE= 1.41D-10 DEPred=-4.26D-12 R=-3.30D+01 Trust test=-3.30D+01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00015 0.00139 0.00288 0.00324 0.00440 Eigenvalues --- 0.00640 0.00709 0.00831 0.00886 0.01189 Eigenvalues --- 0.01376 0.01710 0.01724 0.01841 0.01947 Eigenvalues --- 0.01972 0.02005 0.02053 0.02113 0.02132 Eigenvalues --- 0.02161 0.02197 0.02218 0.02283 0.02296 Eigenvalues --- 0.02324 0.02412 0.02533 0.02630 0.02685 Eigenvalues --- 0.02948 0.03212 0.03343 0.03931 0.04375 Eigenvalues --- 0.04481 0.04661 0.04938 0.05143 0.05302 Eigenvalues --- 0.05432 0.05713 0.06082 0.06366 0.06684 Eigenvalues --- 0.07506 0.07659 0.08176 0.08927 0.09243 Eigenvalues --- 0.11637 0.12273 0.12549 0.13107 0.13278 Eigenvalues --- 0.13785 0.14498 0.14797 0.14920 0.15274 Eigenvalues --- 0.15506 0.15647 0.15832 0.16077 0.16250 Eigenvalues --- 0.17189 0.17345 0.18606 0.18810 0.19277 Eigenvalues --- 0.20178 0.20397 0.20981 0.21617 0.21816 Eigenvalues --- 0.22040 0.22362 0.22888 0.23129 0.23396 Eigenvalues --- 0.23844 0.24516 0.24892 0.25255 0.26731 Eigenvalues --- 0.27065 0.27866 0.29168 0.30176 0.30527 Eigenvalues --- 0.31030 0.31259 0.32773 0.33178 0.33688 Eigenvalues --- 0.33885 0.34382 0.34500 0.34762 0.34958 Eigenvalues --- 0.35209 0.35406 0.35437 0.35569 0.35617 Eigenvalues --- 0.35695 0.35900 0.36226 0.36541 0.36649 Eigenvalues --- 0.36992 0.37621 0.37850 0.38430 0.40893 Eigenvalues --- 0.41397 0.41793 0.42807 0.44055 0.44459 Eigenvalues --- 0.44984 0.46109 0.46283 0.46912 0.47036 Eigenvalues --- 0.47874 0.48607 0.49458 0.49954 0.51296 Eigenvalues --- 0.52155 0.52506 0.53383 0.54699 0.57167 Eigenvalues --- 0.61448 0.63792 1.25481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 189 188 187 186 185 RFO step: Lambda=-9.88038741D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02250 0.94635 0.00741 0.03017 -0.00644 Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46041 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60681 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00001 0.00000 0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00001 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92707 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90343 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09474 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.436321D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989291 7.925908 6.668451 2 9 0 -2.028046 10.802630 2.837273 3 9 0 2.391029 9.503345 -0.018442 4 8 0 1.075306 8.397798 4.446919 5 7 0 1.120159 11.156046 5.091849 6 7 0 2.129782 10.893232 5.951668 7 7 0 2.734186 12.507202 4.485916 8 7 0 -0.506310 7.357956 6.483821 9 7 0 3.780779 4.283906 11.991852 10 6 0 3.069077 11.727993 5.548369 11 6 0 1.502089 12.113191 4.226202 12 6 0 -0.106718 10.393200 5.136838 13 6 0 -0.065836 9.168232 4.182020 14 6 0 -1.361373 8.310778 4.364331 15 6 0 -1.360474 7.093235 3.428876 16 6 0 -1.492528 7.854239 5.793697 17 6 0 -2.206030 7.240180 8.036231 18 6 0 -0.887200 7.011801 7.763669 19 6 0 2.993725 4.748838 11.278663 20 6 0 0.112504 6.436678 8.682813 21 6 0 -0.104928 6.412584 10.065316 22 6 0 0.834154 5.857613 10.919684 23 6 0 2.016737 5.323068 10.396629 24 6 0 2.249661 5.351352 9.017802 25 6 0 1.301617 5.905130 8.171594 26 6 0 0.050723 9.656786 2.740815 27 6 0 1.176460 9.341423 1.982411 28 6 0 1.295295 9.822010 0.688302 29 6 0 0.327037 10.619282 0.100327 30 6 0 -0.801629 10.940772 0.845908 31 6 0 -0.918365 10.458474 2.138009 32 1 0 4.028791 11.781377 6.041993 33 1 0 0.858222 12.485145 3.442119 34 1 0 0.938892 7.978453 5.313672 35 1 0 -2.220436 8.942573 4.126744 36 1 0 -2.753940 7.027355 8.941878 37 1 0 -1.006084 6.846851 10.484571 38 1 0 0.661352 5.844200 11.989698 39 1 0 3.168046 4.938958 8.615833 40 1 0 1.476388 5.924449 7.102370 41 1 0 1.956655 8.728644 2.413369 42 1 0 0.456204 10.978416 -0.913379 43 1 0 -1.590926 11.560768 0.437814 44 1 0 -0.943680 11.046100 4.885623 45 1 0 -0.221442 10.056428 6.167724 46 1 0 -0.473962 6.482396 3.610614 47 1 0 -2.250583 6.482306 3.596850 48 1 0 -1.354450 7.413705 2.384655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886455 0.000000 3 F 8.726437 5.419546 0.000000 4 O 4.656054 4.243227 4.784644 0.000000 5 N 5.459583 3.888343 5.519204 2.832998 0.000000 6 N 5.960176 5.195691 6.135328 3.098931 1.351925 7 N 7.649177 5.320005 5.424957 4.431772 2.190402 8 N 2.553792 5.242020 7.434831 2.780603 4.359871 9 N 9.350755 12.650792 13.168945 9.009423 10.095309 10 C 7.239769 5.846965 6.033092 4.034663 2.081782 11 C 6.608360 4.013546 5.061474 3.746332 1.345860 12 C 4.091772 3.024424 5.797198 2.419669 1.445401 13 C 4.033893 2.886152 4.877743 1.402122 2.487123 14 C 2.847316 2.997613 5.891642 2.439632 3.844846 15 C 3.720381 3.815135 5.636170 2.944711 5.042366 16 C 1.735117 4.209540 7.182098 2.950091 4.268566 17 C 1.718879 6.304910 9.546341 4.999041 5.921733 18 C 2.540449 6.319912 8.804308 4.095516 5.323803 19 C 8.194163 11.537922 12.271640 7.979221 9.101606 20 C 3.987053 7.603541 9.503051 4.766107 6.015217 21 C 4.706208 8.672686 10.838117 6.074571 6.981164 22 C 6.080260 9.898017 11.634338 6.957541 7.881552 23 C 6.762722 10.174956 11.228915 6.763084 7.935250 24 C 6.292409 9.285158 9.945489 5.617199 7.098125 25 C 4.975428 7.970392 9.011696 4.487518 6.090147 26 C 5.259653 2.375615 3.621336 2.354913 2.986442 27 C 6.427762 3.624193 2.346234 2.640920 3.600643 28 C 7.597043 4.077289 1.342263 4.025416 4.604514 29 C 7.835340 3.615372 2.349359 4.938397 5.082563 30 C 6.912111 2.342801 3.606434 4.791334 4.665578 31 C 5.588159 1.356026 4.063822 3.681328 3.656139 32 H 8.031847 6.921954 6.678366 4.766124 3.123132 33 H 6.782273 3.395179 4.818310 4.214635 2.134648 34 H 4.155575 4.786570 5.732839 0.972481 3.190480 35 H 2.843417 2.271467 6.225965 3.355773 4.121949 36 H 2.455863 7.214279 10.624904 6.061840 6.846712 37 H 4.433988 8.670280 11.353882 6.571976 7.222986 38 H 6.780588 10.751083 12.671881 7.974067 8.718174 39 H 7.115263 9.735183 9.797352 5.807149 7.434010 40 H 4.912882 7.366734 8.021910 3.650992 5.615934 41 H 6.573621 4.512090 2.588929 2.240884 3.710291 42 H 8.869802 4.502199 2.592353 5.981277 6.044431 43 H 7.347684 2.554066 4.505233 5.760737 5.401279 44 H 4.135045 2.330422 6.127825 3.358909 2.077029 45 H 3.528574 3.861676 6.737919 2.719150 2.041215 46 H 4.214377 4.655927 5.523075 2.601615 5.155413 47 H 3.473385 4.392229 6.613742 3.931064 5.953215 48 H 4.613671 3.484740 4.916308 3.335429 5.240010 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441885 6.403685 0.000000 9 N 9.104549 11.182890 7.626750 0.000000 10 C 1.319754 1.359458 5.723258 9.871140 0.000000 11 C 2.204434 1.319378 5.634072 11.260348 2.086134 12 C 2.432265 3.600478 3.344659 9.971324 3.469395 13 C 3.305756 4.368204 2.961318 9.982312 4.271647 14 C 4.623513 5.865013 2.476135 10.041738 5.719108 15 C 5.743374 6.869834 3.183138 10.375422 6.752344 16 C 4.730915 6.420706 1.301997 8.886629 5.989523 17 C 6.040650 8.046862 2.304971 7.760694 7.359121 18 C 5.239374 7.352383 1.379460 6.863598 6.542335 19 C 8.177827 10.315085 6.484462 1.159420 9.030534 20 C 5.602628 7.831886 2.463178 5.388915 6.823788 21 C 6.480141 8.736970 3.725847 4.831307 7.663594 22 C 7.191474 9.445662 4.870806 3.508375 8.264820 23 C 7.127214 9.330758 5.081004 2.595465 8.101611 24 C 6.334666 8.484041 4.247693 3.511229 7.305475 25 C 5.522236 7.695703 2.868429 4.834147 6.626534 26 C 4.020057 4.286167 4.427754 11.329733 4.613319 27 C 4.367142 4.326223 5.198899 11.513030 4.689752 28 C 5.435707 4.868526 6.550220 12.830373 5.513559 29 C 6.128877 5.347149 7.216628 13.909482 6.199128 30 C 5.887632 5.310871 6.686542 13.767512 6.141272 31 C 4.901449 4.801155 5.354352 12.542147 5.398326 32 H 2.098379 2.150395 6.350513 9.574676 1.080539 33 H 3.232474 2.146914 6.115715 12.202442 3.146021 34 H 3.212662 4.941440 1.960325 8.143960 4.318775 35 H 5.104881 6.114235 3.317387 10.935158 6.144797 36 H 6.909204 8.944487 3.347115 7.715659 8.217020 37 H 6.837695 9.056106 4.064111 5.635126 8.049756 38 H 8.006674 10.246902 5.828342 3.487886 9.050242 39 H 6.605236 8.632657 4.888550 3.493141 7.450511 40 H 5.141969 7.194480 2.523616 5.648772 6.215521 41 H 4.151502 4.379213 4.951117 10.715897 4.479040 42 H 7.066611 6.056301 8.291727 14.913559 7.010218 43 H 6.685197 5.999122 7.442730 14.673231 6.918191 44 H 3.256684 3.977598 4.043258 10.887896 4.123885 45 H 2.505030 4.191719 2.731816 9.124705 3.742358 46 H 5.631650 6.881617 3.003826 9.653047 6.619992 47 H 6.647483 7.870053 3.484803 10.568176 7.721686 48 H 6.080342 6.861192 4.186360 11.334215 6.941884 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336634 1.553672 0.000000 14 C 4.762021 2.550963 1.564251 0.000000 15 C 5.833520 3.921582 2.559086 1.535411 0.000000 16 C 5.437227 2.966185 2.521810 1.506226 2.487759 17 C 7.211983 4.770233 4.811731 3.916947 4.686606 18 C 6.651808 4.352384 4.260638 3.669834 4.361313 19 C 10.305138 8.899077 8.902488 8.914162 9.277629 20 C 7.349499 5.317524 5.267858 4.932936 5.495870 21 C 8.317131 6.335234 6.496791 6.138650 6.788374 22 C 9.185918 7.409324 7.560839 7.335599 7.902870 23 C 9.189385 7.607936 7.598932 7.531710 7.942835 24 C 8.321104 6.784883 6.581405 6.591857 6.877742 25 C 7.358419 5.597850 5.332398 5.232009 5.567020 26 C 3.216639 2.511578 1.526219 2.538023 3.006111 27 C 3.580968 3.564153 2.532108 3.629926 3.685463 28 C 4.220073 4.699082 3.806070 4.780679 4.691489 29 C 4.542616 5.060208 4.349726 5.134360 5.134193 30 C 4.255358 4.381189 3.848757 4.428259 4.667716 31 C 3.599616 3.107412 2.563105 3.124958 3.631340 32 H 3.129124 4.455196 5.201346 6.626725 7.606000 33 H 1.080602 2.859968 3.521825 4.816889 5.830564 34 H 4.312290 2.637342 1.925016 2.510559 3.102120 35 H 4.890798 2.755433 2.167089 1.092521 2.155598 36 H 8.137390 5.728440 5.870733 4.953823 5.686764 37 H 8.555259 6.479482 6.781963 6.302909 7.068885 38 H 10.013938 8.261054 8.516914 8.265691 8.884568 39 H 8.574024 7.250947 6.928452 7.068245 7.214772 40 H 6.824481 5.132180 4.629150 4.609156 4.786273 41 H 3.866284 3.800729 2.722468 3.871715 3.835253 42 H 5.366273 6.104465 5.432530 6.186607 6.103288 43 H 4.921768 5.064279 4.697787 5.102221 5.381301 44 H 2.748692 1.090823 2.189077 2.815706 4.233317 45 H 3.312150 1.090551 2.180854 2.756622 4.192755 46 H 5.999131 4.214097 2.776109 2.167618 1.091814 47 H 6.795991 4.718348 3.511372 2.173253 1.092585 48 H 5.799679 4.243670 2.823014 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614953 5.704188 0.000000 20 C 3.596192 2.537574 1.474788 4.229501 0.000000 21 C 4.717047 3.035907 2.503715 3.720472 1.399704 22 C 5.972915 4.412313 3.775664 2.453975 2.420679 23 C 6.317338 5.203706 4.268155 1.436046 2.793456 24 C 5.537444 4.938050 3.764285 2.455228 2.420246 25 C 4.154597 3.755565 2.486372 3.722111 1.399242 26 C 3.866638 6.242944 5.753669 10.278330 6.758717 27 C 4.884783 7.246046 6.565727 10.526850 7.380036 28 C 6.140776 8.539156 7.919683 11.864969 8.761945 29 C 6.585647 8.989624 8.556582 12.904593 9.549831 30 C 5.872362 8.207769 7.956101 12.711692 9.085130 31 C 4.525014 6.841382 6.597618 11.465423 7.750612 32 H 6.780046 7.966960 7.062577 8.828968 7.132815 33 H 5.700985 7.616112 7.188865 11.217051 8.037719 34 H 2.481462 4.224678 3.204920 7.087585 3.796195 35 H 2.119682 4.264087 4.328120 9.794122 5.699113 36 H 3.490837 1.079674 2.207518 6.609679 2.938114 37 H 4.822423 2.754804 2.728489 4.585926 2.160050 38 H 6.860750 5.079423 4.649799 2.673080 3.404079 39 H 6.179342 5.874713 4.633345 2.675293 3.403526 40 H 3.775074 4.020379 2.684437 4.596280 2.149502 41 H 4.907959 7.152625 6.297679 9.772809 6.925311 42 H 7.651333 10.057704 9.634829 13.924530 10.622260 43 H 6.514101 8.762521 8.651964 13.599464 9.855860 44 H 3.363600 5.099498 4.955997 9.799471 6.064730 45 H 2.570056 3.919331 3.501432 8.039248 4.420383 46 H 2.772234 4.812523 4.207006 8.592383 5.106195 47 H 2.698700 4.503827 4.416056 9.461391 5.608322 48 H 3.440160 5.718007 5.414206 10.252390 6.540131 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012327 9.052148 9.014312 7.922921 6.718112 27 C 8.692146 9.598382 9.362281 8.158993 7.080237 28 C 10.075376 10.982270 10.724391 9.501483 8.446399 29 C 10.825152 11.831701 11.701231 10.534180 9.397787 30 C 10.295016 11.401546 11.433200 10.360108 9.134934 31 C 8.937175 10.067624 10.158347 9.135132 7.878160 32 H 7.880273 8.311953 8.044935 7.305202 6.819308 33 H 9.037167 9.991933 10.050011 9.160533 8.115487 34 H 5.110736 5.994689 5.835176 4.726559 3.549360 35 H 6.792853 8.061733 8.388439 7.536650 6.163744 36 H 2.942332 4.260801 5.270697 5.277383 4.277882 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256303 9.047663 8.679516 7.423644 6.446585 42 H 11.903505 12.899102 12.741056 11.554597 10.439813 43 H 11.018202 12.176887 12.292360 11.266018 10.008217 44 H 7.000157 8.154200 8.478700 7.726739 6.501426 45 H 5.336890 6.428488 6.730363 6.030509 4.854738 46 H 6.465619 7.451444 7.321039 6.159145 4.928332 47 H 6.815405 7.970554 8.111155 7.135683 5.820614 48 H 7.845769 8.947520 8.940211 7.825698 6.543634 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721586 2.393541 1.384112 32 H 5.588979 5.528958 6.322431 7.096255 7.144149 33 H 3.023821 3.480662 3.855753 3.864088 3.446810 34 H 3.197693 3.607135 4.991971 5.875995 5.636103 35 H 2.754826 4.036848 4.995663 5.051040 4.095082 36 H 7.296111 8.320885 9.608742 10.028330 9.201689 37 H 8.305320 9.125410 10.493560 11.128386 10.474054 38 H 10.022501 10.613279 11.997767 12.816799 12.340965 39 H 8.154229 8.206729 9.497218 10.623147 10.590176 40 H 5.914899 6.162763 7.507599 8.508295 8.336437 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742123 3.978638 4.912119 4.969503 4.043584 45 H 3.460851 4.470145 5.690299 6.118083 5.425901 46 H 3.332956 3.680892 4.777363 5.484300 5.256242 47 H 4.013244 4.746112 5.673317 5.998698 5.435538 48 H 2.670725 3.206774 3.962158 4.280337 3.887616 31 32 33 34 35 31 C 0.000000 32 H 6.439372 0.000000 33 H 2.994054 4.160185 0.000000 34 H 4.436749 4.953803 4.880522 0.000000 35 H 2.819292 7.125996 4.743065 3.509940 0.000000 36 H 7.838019 8.775848 8.548833 5.263599 5.209434 37 H 9.094867 8.332828 9.212064 5.639296 6.803578 38 H 10.992852 9.053448 10.825988 7.014371 8.929203 39 H 9.440657 7.360995 9.436500 5.011180 8.075679 40 H 7.137023 6.476324 7.538057 2.776198 5.624050 41 H 3.366582 5.174924 4.046749 3.163919 4.519901 42 H 3.386850 7.860364 4.626253 6.928847 6.059034 43 H 2.134960 7.939566 3.984802 6.557968 4.567212 44 H 2.809863 5.157838 2.720553 3.624605 2.575040 45 H 4.109250 4.588653 3.807002 2.528588 3.066309 46 H 4.263244 7.366518 6.151105 2.671094 3.060887 47 H 4.439924 8.572597 6.761855 3.919015 2.516865 48 H 3.085713 7.837854 5.633263 3.762644 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338265 0.000000 38 H 4.727925 2.459890 0.000000 39 H 6.287895 4.955361 4.299528 0.000000 40 H 4.742981 4.295670 4.955472 2.474564 0.000000 41 H 8.228336 8.801322 10.084835 7.368836 5.484605 42 H 11.092430 12.211527 13.888544 11.603233 9.530771 43 H 9.706881 11.113072 13.084263 11.548860 9.251638 44 H 5.990038 6.998986 8.950071 8.253360 6.082928 45 H 4.825429 5.436195 7.239998 6.608356 4.563928 46 H 5.823887 6.904149 8.479698 6.379548 4.038258 47 H 5.396274 7.008735 8.906539 7.545439 5.146862 48 H 6.716026 8.127196 9.938996 8.087330 5.699856 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460335 5.965961 4.524027 0.000000 45 H 4.538975 7.172955 6.080328 1.773376 0.000000 46 H 3.519506 6.445612 6.091316 4.761689 4.401849 47 H 4.914012 6.919817 6.017095 4.919060 4.847798 48 H 3.562766 5.182920 4.587401 4.429206 4.751768 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327623 0.0729499 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5801221254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5376713742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000018 -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 8.88D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3649 3509. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000154 0.000000275 0.000000125 2 9 0.000000093 0.000001028 0.000000767 3 9 -0.000000343 0.000000812 0.000000005 4 8 -0.000000121 0.000000260 -0.000000301 5 7 0.000000501 -0.000000061 0.000000740 6 7 0.000000678 -0.000000307 0.000000152 7 7 0.000000843 -0.000000179 0.000000499 8 7 -0.000000049 -0.000000089 -0.000000578 9 7 -0.000000357 -0.000002055 -0.000001221 10 6 0.000000342 -0.000000694 0.000000634 11 6 0.000000231 0.000000176 0.000000784 12 6 0.000000224 0.000000232 0.000000394 13 6 -0.000000240 0.000000250 0.000000237 14 6 -0.000000107 0.000000556 0.000000075 15 6 -0.000000512 0.000000780 -0.000000151 16 6 -0.000000229 0.000000203 -0.000000032 17 6 -0.000000097 0.000000036 -0.000000038 18 6 -0.000000152 -0.000000365 0.000000017 19 6 0.000000056 -0.000001872 -0.000000901 20 6 -0.000000034 -0.000000678 -0.000000298 21 6 0.000000055 -0.000000859 -0.000000399 22 6 -0.000000163 -0.000001211 -0.000000580 23 6 -0.000000065 -0.000001384 -0.000000891 24 6 -0.000000325 -0.000001107 -0.000001059 25 6 -0.000000181 -0.000000814 -0.000000683 26 6 0.000000122 0.000000466 0.000000392 27 6 -0.000000269 0.000000600 0.000000139 28 6 -0.000000268 0.000000904 0.000000220 29 6 0.000000029 0.000001207 0.000000532 30 6 0.000000097 0.000001348 0.000000516 31 6 0.000000061 0.000000834 0.000000583 32 1 0.000000642 -0.000000780 0.000000350 33 1 0.000000553 0.000000360 0.000000819 34 1 -0.000000074 -0.000000013 -0.000000096 35 1 0.000000016 0.000000756 0.000000329 36 1 0.000000105 -0.000000171 -0.000000092 37 1 0.000000160 -0.000000891 -0.000000322 38 1 0.000000087 -0.000001544 -0.000000618 39 1 -0.000000309 -0.000001244 -0.000001047 40 1 -0.000000307 -0.000000547 -0.000000706 41 1 -0.000000209 0.000000340 -0.000000086 42 1 -0.000000105 0.000001432 0.000000576 43 1 0.000000079 0.000001503 0.000000848 44 1 0.000000524 0.000000296 0.000000720 45 1 0.000000305 -0.000000153 0.000000371 46 1 -0.000000517 0.000000512 -0.000000364 47 1 -0.000000501 0.000000871 -0.000000264 48 1 -0.000000421 0.000000982 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002055 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000498 RMS 0.000000117 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 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 DE= -1.16D-10 DEPred=-1.44D-10 R= 8.04D-01 Trust test= 8.04D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00117 0.00198 0.00272 0.00426 Eigenvalues --- 0.00595 0.00706 0.00899 0.00984 0.01245 Eigenvalues --- 0.01296 0.01505 0.01622 0.01689 0.01808 Eigenvalues --- 0.01911 0.01978 0.02058 0.02076 0.02108 Eigenvalues --- 0.02145 0.02160 0.02198 0.02233 0.02317 Eigenvalues --- 0.02373 0.02432 0.02526 0.02626 0.02840 Eigenvalues --- 0.02968 0.03093 0.03432 0.03698 0.04041 Eigenvalues --- 0.04267 0.04497 0.05032 0.05161 0.05297 Eigenvalues --- 0.05484 0.05656 0.05822 0.06078 0.06650 Eigenvalues --- 0.07110 0.07686 0.08619 0.08802 0.09448 Eigenvalues --- 0.10095 0.11591 0.12036 0.12185 0.13203 Eigenvalues --- 0.13599 0.13672 0.14608 0.14799 0.15279 Eigenvalues --- 0.15397 0.15570 0.15780 0.16058 0.16280 Eigenvalues --- 0.16813 0.17105 0.17998 0.18927 0.19377 Eigenvalues --- 0.19725 0.19982 0.20507 0.20913 0.21505 Eigenvalues --- 0.21917 0.22466 0.22720 0.22879 0.23452 Eigenvalues --- 0.23647 0.24304 0.24551 0.25103 0.26038 Eigenvalues --- 0.26802 0.27621 0.28661 0.29340 0.30232 Eigenvalues --- 0.31169 0.32207 0.32833 0.33563 0.33863 Eigenvalues --- 0.34012 0.34316 0.34429 0.34680 0.34910 Eigenvalues --- 0.35101 0.35273 0.35388 0.35510 0.35533 Eigenvalues --- 0.35726 0.35914 0.35952 0.36356 0.36713 Eigenvalues --- 0.37132 0.37316 0.37489 0.38229 0.40289 Eigenvalues --- 0.40993 0.41790 0.42613 0.43274 0.44651 Eigenvalues --- 0.45269 0.45994 0.46497 0.47006 0.47465 Eigenvalues --- 0.47817 0.48622 0.49189 0.50469 0.51530 Eigenvalues --- 0.52403 0.53048 0.53192 0.54561 0.57323 Eigenvalues --- 0.62188 0.64728 1.23051 Eigenvalue 1 is 7.01D-10 Eigenvector: D76 D16 D13 D14 D75 1 -0.23015 0.22959 0.22396 0.22337 -0.20726 D7 D15 D74 D5 D59 1 0.20300 0.20092 -0.19789 0.18424 0.18412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 190 189 188 187 186 RFO step: Lambda=-7.68231914D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.45340 0.10006 0.45223 0.00289 -0.00858 Iteration 1 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60681 R15 2.19099 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.202262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989293 7.925908 6.668453 2 9 0 -2.028046 10.802629 2.837273 3 9 0 2.391033 9.503341 -0.018438 4 8 0 1.075302 8.397797 4.446920 5 7 0 1.120154 11.156051 5.091853 6 7 0 2.129778 10.893229 5.951670 7 7 0 2.734184 12.507207 4.485926 8 7 0 -0.506316 7.357950 6.483818 9 7 0 3.780785 4.283904 11.991841 10 6 0 3.069073 11.727988 5.548374 11 6 0 1.502085 12.113199 4.226210 12 6 0 -0.106720 10.393197 5.136839 13 6 0 -0.065841 9.168230 4.182021 14 6 0 -1.361378 8.310774 4.364327 15 6 0 -1.360472 7.093234 3.428868 16 6 0 -1.492534 7.854235 5.793693 17 6 0 -2.206030 7.240185 8.036235 18 6 0 -0.887204 7.011800 7.763670 19 6 0 2.993729 4.748841 11.278659 20 6 0 0.112503 6.436678 8.682811 21 6 0 -0.104919 6.412600 10.065316 22 6 0 0.834164 5.857631 10.919683 23 6 0 2.016742 5.323077 10.396625 24 6 0 2.249659 5.351345 9.017795 25 6 0 1.301610 5.905117 8.171589 26 6 0 0.050722 9.656784 2.740815 27 6 0 1.176459 9.341418 1.982414 28 6 0 1.295297 9.822005 0.688306 29 6 0 0.327044 10.619283 0.100331 30 6 0 -0.801625 10.940772 0.845909 31 6 0 -0.918367 10.458472 2.138010 32 1 0 4.028784 11.781376 6.042003 33 1 0 0.858219 12.485160 3.442127 34 1 0 0.938884 7.978446 5.313669 35 1 0 -2.220443 8.942566 4.126739 36 1 0 -2.753935 7.027363 8.941884 37 1 0 -1.006071 6.846874 10.484572 38 1 0 0.661367 5.844223 11.989699 39 1 0 3.168039 4.938942 8.615824 40 1 0 1.476375 5.924425 7.102363 41 1 0 1.956651 8.728638 2.413377 42 1 0 0.456215 10.978420 -0.913374 43 1 0 -1.590920 11.560770 0.437813 44 1 0 -0.943684 11.046097 4.885627 45 1 0 -0.221444 10.056422 6.167722 46 1 0 -0.473970 6.482385 3.610625 47 1 0 -2.250590 6.482314 3.596823 48 1 0 -1.354420 7.413706 2.384649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886456 0.000000 3 F 8.726437 5.419548 0.000000 4 O 4.656052 4.243224 4.784642 0.000000 5 N 5.459583 3.888341 5.519208 2.833005 0.000000 6 N 5.960172 5.195688 6.135326 3.098931 1.351925 7 N 7.649177 5.320007 5.424966 4.431779 2.190403 8 N 2.553790 5.242019 7.434828 2.780602 4.359879 9 N 9.350755 12.650787 13.168931 9.009416 10.095306 10 C 7.239764 5.846963 6.033091 4.034662 2.081781 11 C 6.608360 4.013547 5.061484 3.746341 1.345861 12 C 4.091771 3.024422 5.797197 2.419667 1.445402 13 C 4.033891 2.886149 4.877744 1.402122 2.487129 14 C 2.847318 2.997613 5.891642 2.439633 3.844854 15 C 3.720391 3.815135 5.636163 2.944709 5.042371 16 C 1.735116 4.209539 7.182097 2.950092 4.268572 17 C 1.718879 6.304909 9.546340 4.999038 5.921730 18 C 2.540447 6.319912 8.804307 4.095515 5.323806 19 C 8.194163 11.537919 12.271630 7.979216 9.101604 20 C 3.987052 7.603538 9.503045 4.766103 6.015216 21 C 4.706208 8.672679 10.838106 6.074561 6.981151 22 C 6.080259 9.898010 11.634326 6.957532 7.881539 23 C 6.762721 10.174950 11.228902 6.763076 7.935242 24 C 6.292408 9.285155 9.945479 5.617195 7.098128 25 C 4.975426 7.970392 9.011692 4.487518 6.090157 26 C 5.259654 2.375614 3.621337 2.354912 2.986446 27 C 6.427762 3.624193 2.346235 2.640917 3.600649 28 C 7.597042 4.077290 1.342263 4.025413 4.604518 29 C 7.835342 3.615373 2.349358 4.938394 5.082562 30 C 6.912114 2.342803 3.606434 4.791332 4.665578 31 C 5.588160 1.356025 4.063824 3.681327 3.656142 32 H 8.031841 6.921952 6.678369 4.766125 3.123131 33 H 6.782278 3.395185 4.818327 4.214650 2.134651 34 H 4.155571 4.786566 5.732836 0.972481 3.190491 35 H 2.843419 2.271469 6.225967 3.355775 4.121959 36 H 2.455864 7.214279 10.624902 6.061835 6.846705 37 H 4.433988 8.670271 11.353869 6.571964 7.222967 38 H 6.780589 10.751076 12.671868 7.974058 8.718159 39 H 7.115262 9.735182 9.797344 5.807149 7.434020 40 H 4.912881 7.366738 8.021910 3.651000 5.615955 41 H 6.573614 4.512088 2.588933 2.240877 3.710296 42 H 8.869805 4.502200 2.592352 5.981274 6.044428 43 H 7.347689 2.554069 4.505234 5.760736 5.401278 44 H 4.135040 2.330423 6.127829 3.358908 2.077028 45 H 3.528571 3.861674 6.737916 2.719145 2.041216 46 H 4.214370 4.655936 5.523090 2.601622 5.155427 47 H 3.473407 4.392217 6.613727 3.931068 5.953222 48 H 4.613690 3.484744 4.916281 3.335408 5.240001 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441888 6.403691 0.000000 9 N 9.104542 11.182882 7.626750 0.000000 10 C 1.319752 1.359459 5.723259 9.871130 0.000000 11 C 2.204436 1.319380 5.634080 11.260345 2.086135 12 C 2.432263 3.600480 3.344661 9.971320 3.469393 13 C 3.305756 4.368211 2.961318 9.982308 4.271647 14 C 4.623517 5.865021 2.476135 10.041738 5.719110 15 C 5.743374 6.869839 3.183139 10.375421 6.752342 16 C 4.730918 6.420712 1.301998 8.886631 5.989525 17 C 6.040643 8.046858 2.304971 7.760695 7.359113 18 C 5.239371 7.352384 1.379462 6.863598 6.542331 19 C 8.177820 10.315078 6.484463 1.159419 9.030523 20 C 5.602623 7.831882 2.463179 5.388915 6.823780 21 C 6.480123 8.736952 3.725847 4.831309 7.663573 22 C 7.191455 9.445643 4.870805 3.508378 8.264798 23 C 7.127202 9.330746 5.081003 2.595466 8.101594 24 C 6.334664 8.484041 4.247693 3.511229 7.305471 25 C 5.522243 7.695711 2.868430 4.834146 6.626538 26 C 4.020057 4.286174 4.427753 11.329726 4.613319 27 C 4.367142 4.326234 5.198895 11.513018 4.689752 28 C 5.435704 4.868534 6.550217 12.830360 5.513557 29 C 6.128872 5.347151 7.216626 13.909471 6.199123 30 C 5.887629 5.310874 6.686542 13.767505 6.141269 31 C 4.901449 4.801162 5.354351 12.542141 5.398327 32 H 2.098378 2.150394 6.350514 9.574663 1.080539 33 H 3.232477 2.146916 6.115727 12.202442 3.146023 34 H 3.212668 4.941451 1.960323 8.143956 4.318780 35 H 5.104888 6.114246 3.317388 10.935159 6.144803 36 H 6.909194 8.944479 3.347114 7.715658 8.217008 37 H 6.837670 9.056082 4.064110 5.635129 8.049728 38 H 8.006653 10.246880 5.828343 3.487889 9.050217 39 H 6.605244 8.632666 4.888551 3.493140 7.450517 40 H 5.141988 7.194501 2.523619 5.648771 6.215538 41 H 4.151499 4.379224 4.951109 10.715881 4.479039 42 H 7.066604 6.056300 8.291725 14.913547 7.010211 43 H 6.685194 5.999124 7.442731 14.673226 6.918189 44 H 3.256682 3.977602 4.043257 10.887889 4.123885 45 H 2.505028 4.191721 2.731816 9.124701 3.742356 46 H 5.631655 6.881634 3.003814 9.653033 6.619999 47 H 6.647488 7.870058 3.484820 10.568198 7.721688 48 H 6.080325 6.861181 4.186356 11.334202 6.941864 11 12 13 14 15 11 C 0.000000 12 C 2.525055 0.000000 13 C 3.336643 1.553671 0.000000 14 C 4.762031 2.550967 1.564252 0.000000 15 C 5.833527 3.921584 2.559085 1.535411 0.000000 16 C 5.437235 2.966188 2.521809 1.506226 2.487762 17 C 7.211981 4.770229 4.811728 3.916950 4.686618 18 C 6.651811 4.352384 4.260638 3.669837 4.361321 19 C 10.305136 8.899073 8.902485 8.914163 9.277633 20 C 7.349498 5.317521 5.267855 4.932937 5.495875 21 C 8.317118 6.335223 6.496783 6.138650 6.788381 22 C 9.185904 7.409313 7.560831 7.335598 7.902876 23 C 9.189378 7.607928 7.598925 7.531709 7.942838 24 C 8.321107 6.784881 6.581403 6.591856 6.877741 25 C 7.358430 5.597854 5.332399 5.232010 5.567019 26 C 3.216648 2.511577 1.526219 2.538024 3.006107 27 C 3.580981 3.564153 2.532109 3.629926 3.685456 28 C 4.220082 4.699080 3.806069 4.780678 4.691480 29 C 4.542618 5.060205 4.349725 5.134360 5.134189 30 C 4.255361 4.381188 3.848757 4.428260 4.667713 31 C 3.599623 3.107412 2.563104 3.124957 3.631336 32 H 3.129125 4.455194 5.201348 6.626728 7.606000 33 H 1.080603 2.859975 3.521839 4.816904 5.830578 34 H 4.312302 2.637343 1.925016 2.510557 3.102115 35 H 4.890809 2.755442 2.167092 1.092521 2.155598 36 H 8.137384 5.728435 5.870729 4.953825 5.686776 37 H 8.555239 6.479467 6.781952 6.302907 7.068893 38 H 10.013922 8.261043 8.516907 8.265692 8.884576 39 H 8.574036 7.250951 6.928454 7.068245 7.214769 40 H 6.824503 5.132192 4.629157 4.609158 4.786270 41 H 3.866296 3.800724 2.722465 3.871710 3.835242 42 H 5.366273 6.104461 5.432529 6.186607 6.103285 43 H 4.921769 5.064279 4.697787 5.102223 5.381301 44 H 2.748695 1.090822 2.189076 2.815709 4.233318 45 H 3.312152 1.090550 2.180850 2.756623 4.192755 46 H 5.999151 4.214102 2.776117 2.167618 1.091814 47 H 6.795996 4.718351 3.511371 2.173252 1.092585 48 H 5.799672 4.243663 2.823001 2.173455 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432103 0.000000 18 C 2.226416 1.365926 0.000000 19 C 7.736594 6.614953 5.704189 0.000000 20 C 3.596195 2.537574 1.474788 4.229502 0.000000 21 C 4.717049 3.035908 2.503714 3.720473 1.399704 22 C 5.972916 4.412314 3.775663 2.453977 2.420679 23 C 6.317339 5.203706 4.268154 1.436048 2.793455 24 C 5.537445 4.938050 3.764286 2.455231 2.420247 25 C 4.154599 3.755565 2.486373 3.722113 1.399243 26 C 3.866637 6.242943 5.753670 10.278325 6.758714 27 C 4.884781 7.246044 6.565725 10.526842 7.380030 28 C 6.140774 8.539153 7.919680 11.864959 8.761938 29 C 6.585646 8.989624 8.556582 12.904585 9.549827 30 C 5.872362 8.207770 7.956102 12.711688 9.085127 31 C 4.525012 6.841382 6.597618 11.465420 7.750609 32 H 6.780048 7.966949 7.062572 8.828955 7.132806 33 H 5.700997 7.616114 7.188873 11.217052 8.037723 34 H 2.481460 4.224674 3.204918 7.087584 3.796192 35 H 2.119682 4.264090 4.328123 9.794125 5.699115 36 H 3.490839 1.079674 2.207514 6.609677 2.938111 37 H 4.822423 2.754805 2.728486 4.585927 2.160049 38 H 6.860753 5.079425 4.649799 2.673080 3.404080 39 H 6.179345 5.874714 4.633347 2.675297 3.403528 40 H 3.775076 4.020379 2.684439 4.596283 2.149504 41 H 4.907952 7.152617 6.297672 9.772796 6.925299 42 H 7.651333 10.057705 9.634829 13.924521 10.622256 43 H 6.514103 8.762524 8.651967 13.599461 9.855860 44 H 3.363599 5.099491 4.955993 9.799464 6.064724 45 H 2.570058 3.919325 3.501430 8.039243 4.420378 46 H 2.772225 4.812516 4.206997 8.592372 5.106184 47 H 2.698713 4.503857 4.416083 9.461417 5.608348 48 H 3.440163 5.718021 5.414212 10.252382 6.540130 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399225 0.000000 24 C 2.787041 2.424279 1.398650 0.000000 25 C 2.412896 2.787971 2.408521 1.386190 0.000000 26 C 8.012319 9.052139 9.014304 7.922916 6.718112 27 C 8.692135 9.598371 9.362269 8.158984 7.080234 28 C 10.075364 10.982258 10.724379 9.501473 8.446394 29 C 10.825142 11.831690 11.701220 10.534172 9.397784 30 C 10.295009 11.401538 11.433192 10.360104 9.134933 31 C 8.937167 10.067616 10.158340 9.135128 7.878160 32 H 7.880248 8.311926 8.044916 7.305198 6.819313 33 H 9.037159 9.991925 10.050007 9.160539 8.115501 34 H 5.110728 5.994682 5.835170 4.726557 3.549362 35 H 6.792854 8.061733 8.388439 7.536651 6.163746 36 H 2.942332 4.260800 5.270695 5.277381 4.277878 37 H 1.084641 2.134102 3.386310 3.871411 3.400323 38 H 2.147906 1.083962 2.155579 3.405556 3.871897 39 H 3.871040 3.405691 2.155063 1.084011 2.148114 40 H 3.393803 3.871541 3.392017 2.143658 1.083586 41 H 8.256287 9.047646 8.679499 7.423631 6.446577 42 H 11.903495 12.899091 12.741045 11.554589 10.439810 43 H 11.018197 12.176881 12.292355 11.266015 10.008218 44 H 7.000142 8.154186 8.478689 7.726735 6.501427 45 H 5.336877 6.428475 6.730353 6.030507 4.854741 46 H 6.465609 7.451433 7.321027 6.159130 4.928317 47 H 6.815435 7.970584 8.111181 7.135703 5.820632 48 H 7.845770 8.947518 8.940203 7.825685 6.543624 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406047 1.385569 0.000000 29 C 2.823990 2.428309 1.385237 0.000000 30 C 2.442497 2.786108 2.381924 1.390372 0.000000 31 C 1.394708 2.379142 2.721587 2.393542 1.384112 32 H 5.588981 5.528961 6.322433 7.096253 7.144148 33 H 3.023838 3.480683 3.855770 3.864097 3.446820 34 H 3.197691 3.607131 4.991966 5.875991 5.636101 35 H 2.754829 4.036850 4.995664 5.051042 4.095085 36 H 7.296109 8.320882 9.608739 10.028329 9.201690 37 H 8.305310 9.125397 10.493547 11.128375 10.474045 38 H 10.022493 10.613268 11.997754 12.816788 12.340957 39 H 8.154228 8.206723 9.497211 10.623142 10.590174 40 H 5.914904 6.162764 7.507599 8.508296 8.336440 41 H 2.145049 1.081632 2.146791 3.402990 3.867632 42 H 3.906948 3.403544 2.146330 1.083172 2.163019 43 H 3.409394 3.869070 3.378802 2.163071 1.083479 44 H 2.742125 3.978641 4.912122 4.969505 4.043588 45 H 3.460849 4.470142 5.690295 6.118079 5.425899 46 H 3.332969 3.680905 4.777376 5.484316 5.256257 47 H 4.013234 4.746099 5.673299 5.998681 5.435520 48 H 2.670708 3.206745 3.962131 4.280322 3.887608 31 32 33 34 35 31 C 0.000000 32 H 6.439374 0.000000 33 H 2.994068 4.160186 0.000000 34 H 4.436746 4.953809 4.880537 0.000000 35 H 2.819293 7.126003 4.743081 3.509939 0.000000 36 H 7.838018 8.775832 8.548832 5.263593 5.209438 37 H 9.094857 8.332796 9.212050 5.639285 6.803577 38 H 10.992845 9.053418 10.825977 7.014364 8.929205 39 H 9.440657 7.361001 9.436515 5.011182 8.075681 40 H 7.137028 6.476344 7.538082 2.776207 5.624053 41 H 3.366582 5.174927 4.046769 3.163911 4.519899 42 H 3.386851 7.860359 4.626258 6.928844 6.059037 43 H 2.134961 7.939565 3.984807 6.557967 4.567216 44 H 2.809866 5.157836 2.720560 3.624605 2.575047 45 H 4.109249 4.588650 3.807007 2.528586 3.066315 46 H 4.263256 7.366525 6.151132 2.671089 3.060887 47 H 4.439909 8.572602 6.761862 3.919020 2.516855 48 H 3.085704 7.837835 5.633265 3.762623 2.474325 36 37 38 39 40 36 H 0.000000 37 H 2.338267 0.000000 38 H 4.727926 2.459892 0.000000 39 H 6.287893 4.955363 4.299532 0.000000 40 H 4.742977 4.295671 4.955475 2.474565 0.000000 41 H 8.228327 8.801304 10.084818 7.368827 5.484602 42 H 11.092431 12.211516 13.888533 11.603228 9.530772 43 H 9.706885 11.113066 13.084257 11.548860 9.251643 44 H 5.990029 6.998967 8.950057 8.253361 6.082936 45 H 4.825421 5.436178 7.239986 6.608358 4.563939 46 H 5.823879 6.904138 8.479689 6.379534 4.038241 47 H 5.396305 7.008767 8.906572 7.545456 5.146874 48 H 6.716043 8.127201 9.938997 8.087313 5.699841 41 42 43 44 45 41 H 0.000000 42 H 4.287201 0.000000 43 H 4.950665 2.521031 0.000000 44 H 4.460334 5.965963 4.524031 0.000000 45 H 4.538966 7.172950 6.080328 1.773373 0.000000 46 H 3.519514 6.445630 6.091331 4.761694 4.401847 47 H 4.914000 6.919800 6.017078 4.919058 4.847804 48 H 3.562733 5.182908 4.587400 4.429205 4.751760 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773576 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327618 0.0729500 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5798637425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5374130122 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000004 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1368 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1335 709. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000881 0.000000688 0.000000098 2 9 -0.000000569 0.000001183 0.000000742 3 9 -0.000000613 0.000000778 0.000000318 4 8 -0.000000509 0.000000239 -0.000000536 5 7 -0.000000010 -0.000001726 0.000000080 6 7 -0.000000137 -0.000000521 -0.000000265 7 7 -0.000000833 -0.000001174 0.000000276 8 7 -0.000000697 0.000000020 0.000000285 9 7 0.000000874 -0.000002776 0.000000095 10 6 0.000001162 0.000001261 0.000000898 11 6 0.000001918 0.000000311 0.000001417 12 6 -0.000000754 0.000001019 0.000000767 13 6 0.000001231 0.000000364 -0.000000711 14 6 0.000000259 0.000001030 -0.000000214 15 6 0.000000242 0.000000753 0.000000575 16 6 0.000000836 -0.000000996 0.000001521 17 6 -0.000000860 0.000000000 -0.000000376 18 6 0.000002017 0.000000066 -0.000002933 19 6 -0.000001730 -0.000000321 -0.000003398 20 6 0.000000405 -0.000000944 -0.000000571 21 6 0.000000060 -0.000001155 -0.000000437 22 6 0.000001237 -0.000001915 -0.000001141 23 6 -0.000000100 -0.000002139 -0.000001004 24 6 -0.000000604 -0.000001432 0.000001311 25 6 -0.000000417 0.000000099 -0.000000851 26 6 -0.000000414 0.000000398 0.000000353 27 6 -0.000001016 0.000000936 0.000000820 28 6 0.000000130 0.000001627 -0.000000586 29 6 -0.000000206 0.000000782 0.000000594 30 6 -0.000000400 0.000001365 0.000000971 31 6 0.000001691 0.000000922 -0.000000175 32 1 0.000000836 -0.000001091 0.000000095 33 1 0.000000737 -0.000000056 0.000001277 34 1 0.000000002 -0.000000261 0.000000480 35 1 0.000000162 0.000001012 0.000000341 36 1 -0.000000570 -0.000000181 0.000000353 37 1 -0.000000162 -0.000000671 -0.000000176 38 1 0.000000101 -0.000001293 -0.000000838 39 1 -0.000000585 -0.000001031 -0.000000939 40 1 -0.000000606 -0.000000569 -0.000000499 41 1 0.000000218 0.000000190 -0.000000278 42 1 -0.000000103 0.000001294 0.000000681 43 1 0.000000315 0.000001337 0.000000933 44 1 0.000000183 0.000000466 0.000000507 45 1 0.000000427 -0.000000093 0.000000926 46 1 -0.000000610 0.000000665 -0.000000615 47 1 -0.000000996 0.000000605 -0.000000249 48 1 -0.000000659 0.000000934 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000000930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001984 RMS 0.000000423 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 DE= 1.48D-10 DEPred=-1.20D-11 R=-1.23D+01 Trust test=-1.23D+01 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 ITU= -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00156 0.00265 0.00355 0.00414 Eigenvalues --- 0.00629 0.00711 0.00848 0.00918 0.01248 Eigenvalues --- 0.01443 0.01631 0.01664 0.01796 0.01864 Eigenvalues --- 0.01935 0.02008 0.02049 0.02084 0.02139 Eigenvalues --- 0.02158 0.02193 0.02215 0.02298 0.02327 Eigenvalues --- 0.02412 0.02477 0.02552 0.02567 0.02828 Eigenvalues --- 0.03132 0.03249 0.03374 0.03959 0.04150 Eigenvalues --- 0.04483 0.04627 0.05099 0.05287 0.05392 Eigenvalues --- 0.05451 0.05727 0.06047 0.06596 0.07181 Eigenvalues --- 0.07627 0.07658 0.07945 0.08830 0.09415 Eigenvalues --- 0.11280 0.11910 0.12744 0.13003 0.13301 Eigenvalues --- 0.13463 0.13876 0.14353 0.14801 0.15353 Eigenvalues --- 0.15513 0.15757 0.15788 0.15943 0.16189 Eigenvalues --- 0.16449 0.17478 0.18060 0.19021 0.19294 Eigenvalues --- 0.19539 0.20326 0.21257 0.21535 0.21788 Eigenvalues --- 0.22107 0.22176 0.22691 0.22886 0.23550 Eigenvalues --- 0.23888 0.24360 0.24808 0.26064 0.26865 Eigenvalues --- 0.27327 0.27828 0.28156 0.29551 0.30718 Eigenvalues --- 0.30952 0.31584 0.32628 0.33253 0.34023 Eigenvalues --- 0.34248 0.34439 0.34576 0.34681 0.35067 Eigenvalues --- 0.35285 0.35362 0.35462 0.35524 0.35665 Eigenvalues --- 0.35751 0.35883 0.36060 0.36604 0.36667 Eigenvalues --- 0.36726 0.37481 0.38057 0.38224 0.40411 Eigenvalues --- 0.41083 0.41522 0.43204 0.44012 0.44714 Eigenvalues --- 0.45437 0.45766 0.46685 0.47163 0.47804 Eigenvalues --- 0.48100 0.48925 0.49393 0.50095 0.51198 Eigenvalues --- 0.51911 0.52736 0.53270 0.54214 0.57157 Eigenvalues --- 0.61713 0.63853 1.25999 Eigenvalue 1 is 1.78D-08 Eigenvector: D63 D67 D65 D38 D16 1 0.32048 0.30092 0.26742 -0.17680 0.17057 D27 D15 D32 D37 D70 1 0.15436 0.14597 -0.14542 -0.13685 0.13555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 191 190 189 188 187 RFO step: Lambda=-8.19227741D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02007 0.13303 0.15934 0.67554 0.01202 Iteration 1 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60681 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 -0.00001 -0.00001 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 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0.00000 -0.02553 D106 3.10529 0.00000 0.00000 0.00001 0.00001 3.10529 D107 -3.13267 0.00000 0.00000 0.00001 0.00001 -3.13267 D108 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00184 D109 3.14048 0.00000 0.00000 0.00001 0.00001 3.14049 D110 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00001 3.13888 D117 0.00039 0.00000 0.00000 0.00000 -0.00001 0.00038 D118 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D119 -3.13983 0.00000 0.00000 -0.00001 -0.00001 -3.13984 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 -0.00001 0.00000 -0.00868 D124 -3.13969 0.00000 0.00000 -0.00001 -0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.099394D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989277 7.925929 6.668459 2 9 0 -2.028038 10.802634 2.837282 3 9 0 2.391030 9.503345 -0.018442 4 8 0 1.075311 8.397798 4.446914 5 7 0 1.120154 11.156052 5.091842 6 7 0 2.129785 10.893251 5.951655 7 7 0 2.734161 12.507231 4.485904 8 7 0 -0.506308 7.357929 6.483812 9 7 0 3.780765 4.283901 11.991870 10 6 0 3.069068 11.728022 5.548353 11 6 0 1.502068 12.113204 4.226196 12 6 0 -0.106714 10.393196 5.136840 13 6 0 -0.065834 9.168228 4.182020 14 6 0 -1.361370 8.310772 4.364330 15 6 0 -1.360478 7.093237 3.428864 16 6 0 -1.492523 7.854225 5.793693 17 6 0 -2.206020 7.240190 8.036235 18 6 0 -0.887194 7.011789 7.763664 19 6 0 2.993713 4.748830 11.278676 20 6 0 0.112505 6.436661 8.682812 21 6 0 -0.104922 6.412592 10.065317 22 6 0 0.834157 5.857623 10.919689 23 6 0 2.016731 5.323056 10.396637 24 6 0 2.249654 5.351320 9.017809 25 6 0 1.301613 5.905095 8.171597 26 6 0 0.050728 9.656786 2.740819 27 6 0 1.176467 9.341428 1.982415 28 6 0 1.295299 9.822013 0.688304 29 6 0 0.327041 10.619285 0.100332 30 6 0 -0.801623 10.940776 0.845914 31 6 0 -0.918359 10.458475 2.138015 32 1 0 4.028786 11.781418 6.041969 33 1 0 0.858193 12.485148 3.442115 34 1 0 0.938899 7.978449 5.313666 35 1 0 -2.220432 8.942569 4.126749 36 1 0 -2.753927 7.027380 8.941888 37 1 0 -1.006072 6.846874 10.484568 38 1 0 0.661358 5.844229 11.989705 39 1 0 3.168034 4.938910 8.615843 40 1 0 1.476381 5.924398 7.102372 41 1 0 1.956663 8.728648 2.413372 42 1 0 0.456205 10.978415 -0.913375 43 1 0 -1.590924 11.560768 0.437822 44 1 0 -0.943681 11.046094 4.885636 45 1 0 -0.221425 10.056416 6.167724 46 1 0 -0.473966 6.482395 3.610595 47 1 0 -2.250586 6.482309 3.596837 48 1 0 -1.354458 7.413714 2.384646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886443 0.000000 3 F 8.726430 5.419545 0.000000 4 O 4.656049 4.243221 4.784637 0.000000 5 N 5.459565 3.888324 5.519199 2.833003 0.000000 6 N 5.960168 5.195674 6.135320 3.098943 1.351924 7 N 7.649158 5.319976 5.424961 4.431788 2.190402 8 N 2.553792 5.242026 7.434829 2.780611 4.359897 9 N 9.350751 12.650793 13.168962 9.009439 10.095331 10 C 7.239758 5.846943 6.033086 4.034677 2.081782 11 C 6.608336 4.013518 5.061479 3.746342 1.345860 12 C 4.091752 3.024416 5.797196 2.419667 1.445400 13 C 4.033882 2.886148 4.877742 1.402120 2.487124 14 C 2.847314 2.997615 5.891640 2.439633 3.844848 15 C 3.720394 3.815132 5.636165 2.944719 5.042370 16 C 1.735117 4.209543 7.182095 2.950094 4.268575 17 C 1.718878 6.304903 9.546337 4.999041 5.921728 18 C 2.540449 6.319911 8.804304 4.095519 5.323815 19 C 8.194158 11.537922 12.271654 7.979236 9.101628 20 C 3.987053 7.603544 9.503055 4.766119 6.015238 21 C 4.706202 8.672677 10.838114 6.074573 6.981166 22 C 6.080255 9.898010 11.634340 6.957547 7.881558 23 C 6.762720 10.174958 11.228926 6.763099 7.935272 24 C 6.292413 9.285171 9.945508 5.617223 7.098163 25 C 4.975433 7.970406 9.011712 4.487543 6.090186 26 C 5.259644 2.375614 3.621336 2.354906 2.986432 27 C 6.427757 3.624193 2.346233 2.640913 3.600634 28 C 7.597037 4.077289 1.342262 4.025410 4.604506 29 C 7.835332 3.615371 2.349357 4.938389 5.082550 30 C 6.912102 2.342802 3.606432 4.791327 4.665563 31 C 5.588150 1.356026 4.063820 3.681321 3.656124 32 H 8.031842 6.921933 6.678356 4.766140 3.123133 33 H 6.782241 3.395145 4.818318 4.214639 2.134647 34 H 4.155574 4.786566 5.732832 0.972482 3.190489 35 H 2.843408 2.271471 6.225966 3.355771 4.121945 36 H 2.455862 7.214268 10.624899 6.061839 6.846700 37 H 4.433977 8.670262 11.353870 6.571970 7.222974 38 H 6.780581 10.751069 12.671877 7.974068 8.718169 39 H 7.115270 9.735204 9.797381 5.807182 7.434060 40 H 4.912893 7.366759 8.021934 3.651031 5.615989 41 H 6.573618 4.512091 2.588928 2.240879 3.710288 42 H 8.869792 4.502198 2.592351 5.981268 6.044420 43 H 7.347672 2.554065 4.505232 5.760730 5.401263 44 H 4.135015 2.330420 6.127833 3.358909 2.077024 45 H 3.528558 3.861676 6.737911 2.719140 2.041214 46 H 4.214394 4.655923 5.523065 2.601626 5.155423 47 H 3.473408 4.392227 6.613736 3.931071 5.953218 48 H 4.613681 3.484734 4.916306 3.335438 5.240010 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441923 6.403717 0.000000 9 N 9.104583 11.182937 7.626752 0.000000 10 C 1.319753 1.359459 5.723295 9.871188 0.000000 11 C 2.204433 1.319378 5.634097 11.260379 2.086133 12 C 2.432264 3.600477 3.344675 9.971330 3.469394 13 C 3.305761 4.368210 2.961325 9.982321 4.271653 14 C 4.623523 5.865017 2.476135 10.041744 5.719116 15 C 5.743389 6.869842 3.183138 10.375443 6.752358 16 C 4.730934 6.420719 1.301996 8.886629 5.989541 17 C 6.040656 8.046860 2.304973 7.760688 7.359126 18 C 5.239398 7.352402 1.379460 6.863595 6.542360 19 C 8.177862 10.315130 6.484464 1.159421 9.030581 20 C 5.602663 7.831919 2.463183 5.388912 6.823826 21 C 6.480156 8.736982 3.725849 4.831304 7.663613 22 C 7.191493 9.445682 4.870809 3.508372 8.264845 23 C 7.127251 9.330801 5.081007 2.595463 8.101657 24 C 6.334719 8.484102 4.247700 3.511228 7.305539 25 C 5.522291 7.695760 2.868436 4.834144 6.626596 26 C 4.020049 4.286160 4.427757 11.329741 4.613311 27 C 4.367131 4.326220 5.198901 11.513042 4.689742 28 C 5.435695 4.868520 6.550221 12.830387 5.513547 29 C 6.128860 5.347131 7.216628 13.909492 6.199108 30 C 5.887615 5.310845 6.686545 13.767519 6.141249 31 C 4.901435 4.801134 5.354356 12.542153 5.398308 32 H 2.098380 2.150395 6.350555 9.574737 1.080540 33 H 3.232472 2.146913 6.115730 12.202466 3.146020 34 H 3.212679 4.941460 1.960334 8.143973 4.318795 35 H 5.104883 6.114229 3.317386 10.935158 6.144795 36 H 6.909203 8.944477 3.347117 7.715651 8.217018 37 H 6.837694 9.056101 4.064111 5.635122 8.049757 38 H 8.006681 10.246909 5.828344 3.487883 9.050254 39 H 6.605303 8.632736 4.888558 3.493141 7.450592 40 H 5.142041 7.194554 2.523626 5.648770 6.215599 41 H 4.151497 4.379222 4.951119 10.715911 4.479039 42 H 7.066595 6.056284 8.291726 14.913570 7.010199 43 H 6.685179 5.999093 7.442731 14.673236 6.918166 44 H 3.256678 3.977590 4.043269 10.887893 4.123878 45 H 2.505028 4.191718 2.731831 9.124699 3.742356 46 H 5.631672 6.881635 3.003828 9.653076 6.620014 47 H 6.647498 7.870059 3.484801 10.568197 7.721699 48 H 6.080352 6.861196 4.186362 11.334240 6.941893 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336638 1.553672 0.000000 14 C 4.762022 2.550965 1.564252 0.000000 15 C 5.833522 3.921585 2.559089 1.535411 0.000000 16 C 5.437235 2.966191 2.521811 1.506225 2.487760 17 C 7.211974 4.770222 4.811725 3.916946 4.686619 18 C 6.651819 4.352387 4.260638 3.669833 4.361321 19 C 10.305168 8.899082 8.902496 8.914166 9.277648 20 C 7.349521 5.317532 5.267865 4.932940 5.495884 21 C 8.317134 6.335226 6.496786 6.138648 6.788387 22 C 9.185927 7.409319 7.560838 7.335599 7.902887 23 C 9.189414 7.607943 7.598940 7.531716 7.942854 24 C 8.321149 6.784903 6.581423 6.591868 6.877764 25 C 7.358463 5.597873 5.332417 5.232021 5.567039 26 C 3.216632 2.511574 1.526217 2.538024 3.006110 27 C 3.580965 3.564150 2.532108 3.629929 3.685467 28 C 4.220070 4.699080 3.806070 4.780680 4.691485 29 C 4.542603 5.060204 4.349723 5.134359 5.134186 30 C 4.255337 4.381185 3.848755 4.428260 4.667709 31 C 3.599597 3.107407 2.563103 3.124959 3.631334 32 H 3.129124 4.455197 5.201353 6.626737 7.606018 33 H 1.080602 2.859965 3.521823 4.816882 5.830555 34 H 4.312302 2.637343 1.925015 2.510561 3.102130 35 H 4.890789 2.755432 2.167088 1.092520 2.155596 36 H 8.137374 5.728424 5.870725 4.953821 5.686780 37 H 8.555245 6.479463 6.781950 6.302900 7.068893 38 H 10.013936 8.261041 8.516908 8.265689 8.884584 39 H 8.574085 7.250977 6.928479 7.068261 7.214797 40 H 6.824542 5.132218 4.629181 4.609175 4.786294 41 H 3.866291 3.800726 2.722470 3.871718 3.835260 42 H 5.366262 6.104462 5.432527 6.186604 6.103276 43 H 4.921744 5.064274 4.697783 5.102219 5.381289 44 H 2.748686 1.090822 2.189079 2.815708 4.233318 45 H 3.312150 1.090551 2.180850 2.756625 4.192758 46 H 5.999140 4.214103 2.776112 2.167617 1.091814 47 H 6.795991 4.718351 3.511374 2.173253 1.092584 48 H 5.799677 4.243671 2.823017 2.173455 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226412 1.365929 0.000000 19 C 7.736590 6.614946 5.704185 0.000000 20 C 3.596195 2.537573 1.474790 4.229496 0.000000 21 C 4.717045 3.035902 2.503715 3.720468 1.399704 22 C 5.972914 4.412309 3.775665 2.453971 2.420679 23 C 6.317339 5.203703 4.268155 1.436044 2.793454 24 C 5.537450 4.938051 3.764287 2.455226 2.420247 25 C 4.154604 3.755568 2.486375 3.722108 1.399243 26 C 3.866638 6.242939 5.753667 10.278336 6.758721 27 C 4.884784 7.246044 6.565726 10.526861 7.380041 28 C 6.140776 8.539152 7.919681 11.864980 8.761950 29 C 6.585645 8.989618 8.556580 12.904602 9.549835 30 C 5.872363 8.207763 7.956100 12.711699 9.085134 31 C 4.525015 6.841377 6.597617 11.465428 7.750616 32 H 6.780068 7.966972 7.062610 8.829029 7.132863 33 H 5.700984 7.616096 7.188868 11.217073 8.037733 34 H 2.481465 4.224680 3.204925 7.087598 3.796207 35 H 2.119681 4.264081 4.328116 9.794122 5.699113 36 H 3.490837 1.079675 2.207520 6.609670 2.938112 37 H 4.822417 2.754797 2.728488 4.585922 2.160050 38 H 6.860747 5.079418 4.649799 2.673077 3.404079 39 H 6.179351 5.874716 4.633348 2.675293 3.403527 40 H 3.775085 4.020384 2.684440 4.596278 2.149503 41 H 4.907959 7.152624 6.297679 9.772821 6.925316 42 H 7.651330 10.057698 9.634825 13.924539 10.622263 43 H 6.514100 8.762512 8.651960 13.599467 9.855862 44 H 3.363602 5.099478 4.955992 9.799468 6.064730 45 H 2.570065 3.919321 3.501433 8.039242 4.420385 46 H 2.772236 4.812542 4.207018 8.592410 5.106215 47 H 2.698702 4.503846 4.416066 9.461410 5.608336 48 H 3.440162 5.718018 5.414214 10.252412 6.540146 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399224 0.000000 24 C 2.787041 2.424278 1.398649 0.000000 25 C 2.412896 2.787971 2.408520 1.386191 0.000000 26 C 8.012321 9.052145 9.014318 7.922937 6.718128 27 C 8.692142 9.598382 9.362290 8.159011 7.080255 28 C 10.075372 10.982271 10.724402 9.501502 8.446416 29 C 10.825145 11.831698 11.701239 10.534197 9.397802 30 C 10.295009 11.401542 11.433206 10.360124 9.134950 31 C 8.937168 10.067620 10.158353 9.135148 7.878176 32 H 7.880301 8.311989 8.044994 7.305279 6.819380 33 H 9.037163 9.991936 10.050032 9.160569 8.115523 34 H 5.110739 5.994696 5.835189 4.726581 3.549384 35 H 6.792846 8.061727 8.388440 7.536658 6.163753 36 H 2.942327 4.260795 5.270692 5.277383 4.277883 37 H 1.084641 2.134102 3.386310 3.871411 3.400323 38 H 2.147904 1.083961 2.155579 3.405556 3.871896 39 H 3.871040 3.405689 2.155062 1.084010 2.148114 40 H 3.393802 3.871540 3.392016 2.143658 1.083586 41 H 8.256301 9.047665 8.679527 7.423664 6.446603 42 H 11.903498 12.899100 12.741063 11.554613 10.439827 43 H 11.018193 12.176881 12.292364 11.266032 10.008231 44 H 7.000139 8.154186 8.478699 7.726752 6.501442 45 H 5.336877 6.428475 6.730360 6.030518 4.854752 46 H 6.465640 7.451469 7.321066 6.159172 4.928356 47 H 6.815421 7.970573 8.111174 7.135702 5.820629 48 H 7.845781 8.947537 8.940233 7.825723 6.543657 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406049 1.385571 0.000000 29 C 2.823990 2.428308 1.385235 0.000000 30 C 2.442498 2.786107 2.381922 1.390371 0.000000 31 C 1.394707 2.379139 2.721585 2.393540 1.384111 32 H 5.588971 5.528946 6.322416 7.096233 7.144125 33 H 3.023813 3.480660 3.855752 3.864076 3.446786 34 H 3.197688 3.607129 4.991965 5.875988 5.636098 35 H 2.754828 4.036852 4.995666 5.051042 4.095085 36 H 7.296103 8.320881 9.608738 10.028322 9.201681 37 H 8.305305 9.125397 10.493548 11.128371 10.474038 38 H 10.022493 10.613274 11.997762 12.816790 12.340955 39 H 8.154254 8.206757 9.497247 10.623174 10.590201 40 H 5.914927 6.162791 7.507626 8.508320 8.336463 41 H 2.145052 1.081632 2.146790 3.402988 3.867632 42 H 3.906948 3.403543 2.146327 1.083171 2.163018 43 H 3.409393 3.869069 3.378800 2.163072 1.083478 44 H 2.742127 3.978643 4.912127 4.969510 4.043590 45 H 3.460845 4.470136 5.690293 6.118078 5.425899 46 H 3.332953 3.680892 4.777355 5.484288 5.256232 47 H 4.013243 4.746115 5.673313 5.998690 5.435531 48 H 2.670727 3.206782 3.962157 4.280329 3.887607 31 32 33 34 35 31 C 0.000000 32 H 6.439354 0.000000 33 H 2.994030 4.160184 0.000000 34 H 4.436744 4.953826 4.880527 0.000000 35 H 2.819296 7.125998 4.743049 3.509939 0.000000 36 H 7.838011 8.775853 8.548809 5.263601 5.209427 37 H 9.094851 8.332839 9.212044 5.639291 6.803563 38 H 10.992842 9.053471 10.825980 7.014373 8.929194 39 H 9.440682 7.361089 9.436553 5.011209 8.075693 40 H 7.137050 6.476411 7.538108 2.776235 5.624066 41 H 3.366582 5.174921 4.046756 3.163913 4.519906 42 H 3.386848 7.860341 4.626244 6.928840 6.059034 43 H 2.134959 7.939539 3.984775 6.557962 4.567212 44 H 2.809868 5.157832 2.720547 3.624605 2.575037 45 H 4.109249 4.588652 3.807001 2.528579 3.066311 46 H 4.263237 7.366545 6.151103 2.671108 3.060885 47 H 4.439920 8.572616 6.761843 3.919025 2.516863 48 H 3.085706 7.837867 5.633250 3.762655 2.474315 36 37 38 39 40 36 H 0.000000 37 H 2.338256 0.000000 38 H 4.727918 2.459890 0.000000 39 H 6.287896 4.955363 4.299531 0.000000 40 H 4.742984 4.295671 4.955473 2.474564 0.000000 41 H 8.228335 8.801311 10.084832 7.368866 5.484634 42 H 11.092422 12.211510 13.888536 11.603260 9.530795 43 H 9.706870 11.113054 13.084250 11.548884 9.251663 44 H 5.990011 6.998956 8.950047 8.253383 6.082959 45 H 4.825413 5.436173 7.239978 6.608372 4.563955 46 H 5.823909 6.904165 8.479723 6.379578 4.038282 47 H 5.396297 7.008749 8.906559 7.545459 5.146876 48 H 6.716040 8.127203 9.939012 8.087361 5.699882 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460340 5.965969 4.524031 0.000000 45 H 4.538964 7.172951 6.080328 1.773377 0.000000 46 H 3.519510 6.445596 6.091302 4.761692 4.401853 47 H 4.914018 6.919804 6.017082 4.919059 4.847804 48 H 3.562780 5.182908 4.587385 4.429207 4.751770 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773576 1.771996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729497 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5797171370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5372663805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000001 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 6.22D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3069 1663. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 -0.000000533 -0.000000063 2 9 0.000000051 0.000000806 0.000000361 3 9 0.000000507 0.000000775 -0.000000462 4 8 0.000000250 -0.000000887 0.000001447 5 7 0.000001430 0.000000471 0.000000717 6 7 0.000000863 -0.000001552 0.000000747 7 7 0.000001658 -0.000000810 0.000000752 8 7 0.000001034 -0.000000116 0.000000516 9 7 -0.000001277 -0.000001592 -0.000002316 10 6 0.000000710 0.000000618 0.000000384 11 6 -0.000000155 0.000000049 0.000000442 12 6 -0.000000047 -0.000000884 0.000001360 13 6 0.000000009 0.000000931 -0.000000136 14 6 0.000000036 0.000000704 -0.000000673 15 6 0.000000559 0.000000906 -0.000000334 16 6 -0.000000945 0.000001676 -0.000000399 17 6 0.000001102 0.000000204 -0.000000580 18 6 -0.000001299 -0.000000976 0.000001251 19 6 0.000002418 -0.000003064 0.000001154 20 6 0.000000386 0.000000146 -0.000001564 21 6 0.000000328 -0.000001552 -0.000000650 22 6 -0.000000192 -0.000001205 -0.000001539 23 6 -0.000000795 -0.000000528 -0.000001590 24 6 -0.000000825 -0.000001287 -0.000000238 25 6 -0.000001015 -0.000000678 -0.000000279 26 6 0.000000382 0.000000843 -0.000001192 27 6 -0.000000866 0.000000083 -0.000000064 28 6 -0.000000268 0.000000572 0.000001823 29 6 -0.000000369 0.000001483 -0.000000389 30 6 -0.000000795 0.000001100 0.000001050 31 6 -0.000000177 0.000001104 0.000000911 32 1 0.000000152 -0.000000871 0.000000350 33 1 0.000000279 0.000000721 0.000000540 34 1 0.000000110 -0.000000117 -0.000000554 35 1 -0.000000350 0.000001073 0.000000369 36 1 0.000000221 -0.000000245 -0.000000166 37 1 -0.000000027 -0.000000673 -0.000000226 38 1 0.000000169 -0.000001711 -0.000000467 39 1 -0.000000381 -0.000001101 -0.000000955 40 1 -0.000000449 -0.000000429 -0.000001053 41 1 -0.000000394 0.000000576 -0.000000201 42 1 0.000000004 0.000001659 0.000000298 43 1 0.000000277 0.000001677 0.000000677 44 1 -0.000000371 0.000000121 0.000000593 45 1 0.000000005 0.000000362 0.000000549 46 1 -0.000000645 0.000000527 -0.000000477 47 1 -0.000001063 0.000000519 0.000000061 48 1 -0.000000254 0.000001103 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003064 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002049 RMS 0.000000398 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 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 DE= -9.78D-11 DEPred=-1.10D-10 R= 8.89D-01 Trust test= 8.89D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 ITU= 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00172 0.00331 0.00345 0.00483 Eigenvalues --- 0.00688 0.00814 0.00921 0.01303 0.01359 Eigenvalues --- 0.01591 0.01645 0.01692 0.01872 0.01884 Eigenvalues --- 0.01921 0.02018 0.02066 0.02105 0.02133 Eigenvalues --- 0.02157 0.02208 0.02217 0.02294 0.02366 Eigenvalues --- 0.02441 0.02461 0.02503 0.02720 0.02808 Eigenvalues --- 0.03155 0.03291 0.03385 0.03958 0.04441 Eigenvalues --- 0.04461 0.04629 0.05068 0.05242 0.05434 Eigenvalues --- 0.05459 0.05784 0.06097 0.06612 0.07244 Eigenvalues --- 0.07534 0.07911 0.08468 0.09039 0.09637 Eigenvalues --- 0.11432 0.12369 0.12817 0.13307 0.13437 Eigenvalues --- 0.13812 0.14325 0.14618 0.14973 0.15471 Eigenvalues --- 0.15514 0.15667 0.15795 0.16090 0.16229 Eigenvalues --- 0.16811 0.17741 0.18793 0.18991 0.19126 Eigenvalues --- 0.20144 0.20678 0.21299 0.21722 0.21814 Eigenvalues --- 0.21947 0.22393 0.22728 0.23051 0.23452 Eigenvalues --- 0.23810 0.24394 0.24898 0.26128 0.26698 Eigenvalues --- 0.27653 0.28038 0.28734 0.30329 0.30715 Eigenvalues --- 0.30884 0.31646 0.32547 0.32921 0.34139 Eigenvalues --- 0.34206 0.34284 0.34588 0.34839 0.35006 Eigenvalues --- 0.35069 0.35336 0.35433 0.35515 0.35604 Eigenvalues --- 0.35758 0.35896 0.36174 0.36278 0.36694 Eigenvalues --- 0.36965 0.37532 0.37846 0.38353 0.40701 Eigenvalues --- 0.41240 0.42269 0.43662 0.44323 0.44469 Eigenvalues --- 0.44824 0.46268 0.46669 0.46910 0.47582 Eigenvalues --- 0.48325 0.49176 0.49452 0.49587 0.50932 Eigenvalues --- 0.51726 0.52561 0.53219 0.54514 0.57260 Eigenvalues --- 0.61857 0.63993 1.27203 Eigenvalue 1 is 6.60D-07 Eigenvector: D50 D48 D9 D12 D16 1 0.24217 0.22962 -0.20929 0.19380 0.18594 D14 D38 D52 D15 D32 1 0.17786 -0.16956 0.16397 0.16285 -0.16128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 192 191 190 189 188 RFO step: Lambda=-7.75171816D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03725 0.04262 0.31396 0.09940 0.50678 Iteration 1 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00001 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10773 0.00000 0.00000 0.00001 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00001 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92898 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00001 0.00000 0.00001 1.91795 A20 1.89845 0.00000 0.00000 0.00000 -0.00001 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92927 0.00000 0.00000 0.00001 0.00000 1.92927 A23 1.86725 0.00000 0.00000 0.00000 0.00001 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92707 0.00000 0.00000 -0.00001 -0.00001 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94247 A28 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90343 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92758 A35 1.92814 0.00000 0.00000 0.00000 -0.00001 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89977 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00001 2.14244 A41 2.15626 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00001 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00001 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09474 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07081 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14024 A85 3.14358 0.00000 0.00000 0.00001 0.00001 3.14359 D1 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D2 3.12894 0.00000 -0.00001 0.00000 -0.00001 3.12893 D3 0.00836 0.00000 -0.00001 0.00000 -0.00001 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21921 0.00000 -0.00001 0.00001 0.00000 1.21921 D6 -0.89757 0.00000 0.00000 0.00001 0.00000 -0.89757 D7 -2.99646 0.00000 0.00000 0.00001 0.00001 -2.99646 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.08282 0.00000 -0.00001 -0.00001 -0.00002 3.08280 D10 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00809 D11 3.13787 0.00000 0.00000 -0.00001 0.00000 3.13787 D12 -3.07707 0.00000 0.00001 0.00001 0.00002 -3.07705 D13 0.06888 0.00000 0.00001 0.00001 0.00002 0.06890 D14 -1.60382 0.00000 0.00001 0.00002 0.00002 -1.60379 D15 2.53732 0.00000 0.00001 0.00002 0.00003 2.53735 D16 0.49181 0.00000 0.00001 0.00002 0.00003 0.49184 D17 1.45817 0.00000 -0.00001 0.00000 0.00000 1.45816 D18 -0.68388 0.00000 0.00000 0.00000 0.00000 -0.68388 D19 -2.72939 0.00000 0.00000 0.00000 0.00000 -2.72939 D20 -0.00291 0.00000 -0.00001 0.00000 0.00000 -0.00291 D21 3.13185 0.00000 0.00000 0.00000 0.00000 3.13185 D22 -0.00171 0.00000 0.00001 0.00000 0.00000 -0.00171 D23 -3.13635 0.00000 0.00000 -0.00001 0.00000 -3.13635 D24 0.00578 0.00000 0.00000 0.00000 0.00000 0.00579 D25 -3.14038 0.00000 -0.00001 0.00001 0.00000 -3.14037 D26 -0.00751 0.00000 0.00000 0.00000 0.00000 -0.00751 D27 -3.13685 0.00000 0.00001 0.00000 0.00002 -3.13683 D28 0.01437 0.00000 0.00000 0.00000 -0.00001 0.01436 D29 -3.13851 0.00000 -0.00001 -0.00001 -0.00001 -3.13852 D30 0.92970 0.00000 0.00000 -0.00001 -0.00001 0.92969 D31 3.05419 0.00000 -0.00001 0.00000 -0.00001 3.05418 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0.00002 0.00002 2.03898 D51 -1.06715 0.00000 0.00000 0.00000 0.00001 -1.06715 D52 -2.13477 0.00000 0.00000 0.00001 0.00001 -2.13476 D53 1.04230 0.00000 0.00000 0.00000 0.00000 1.04230 D54 1.00279 0.00000 0.00000 0.00001 0.00001 1.00280 D55 3.10062 0.00000 0.00000 0.00001 0.00001 3.10064 D56 -1.08979 0.00000 0.00000 0.00001 0.00001 -1.08978 D57 -1.13578 0.00000 0.00001 0.00001 0.00001 -1.13577 D58 0.96205 0.00000 0.00001 0.00001 0.00002 0.96207 D59 3.05482 0.00000 0.00001 0.00001 0.00002 3.05484 D60 3.08044 0.00000 0.00001 0.00000 0.00001 3.08044 D61 -1.10492 0.00000 0.00001 0.00001 0.00001 -1.10491 D62 0.98785 0.00000 0.00001 0.00000 0.00001 0.98786 D63 2.36426 0.00000 0.00003 -0.00001 0.00002 2.36428 D64 -0.79067 0.00000 0.00001 -0.00001 0.00000 -0.79067 D65 -1.77129 0.00000 0.00003 -0.00001 0.00001 -1.77128 D66 1.35696 0.00000 0.00001 -0.00001 0.00000 1.35696 D67 0.30438 0.00000 0.00003 -0.00001 0.00002 0.30440 D68 -2.85056 0.00000 0.00001 -0.00001 0.00000 -2.85056 D69 -0.01445 0.00000 0.00001 0.00000 0.00001 -0.01444 D70 3.13939 0.00000 0.00001 0.00001 0.00002 3.13941 D71 3.10243 0.00000 0.00000 0.00001 0.00001 3.10244 D72 -0.02691 0.00000 0.00000 0.00001 0.00001 -0.02690 D73 2.83035 0.00000 0.00001 0.00000 0.00001 2.83036 D74 -0.31029 0.00000 0.00000 0.00000 0.00000 -0.31029 D75 -0.32405 0.00000 0.00000 0.00000 0.00000 -0.32405 D76 2.81850 0.00000 -0.00001 0.00000 -0.00001 2.81849 D77 3.12989 0.00000 -0.00001 0.00000 0.00000 3.12989 D78 -0.03198 0.00000 -0.00001 0.00000 -0.00001 -0.03199 D79 -0.01265 0.00000 0.00000 0.00000 0.00001 -0.01264 D80 3.10866 0.00000 0.00000 0.00000 0.00000 3.10866 D81 -3.13349 0.00000 0.00001 0.00000 0.00001 -3.13349 D82 0.00278 0.00000 0.00001 0.00000 0.00000 0.00278 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13788 0.00000 0.00000 0.00000 -0.00001 -3.13789 D85 0.00728 0.00000 0.00000 0.00000 -0.00001 0.00727 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.11428 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00001 0.00001 0.01723 D89 3.13984 0.00000 0.00000 0.00001 0.00001 3.13985 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00831 D92 -3.12973 0.00000 0.00000 0.00000 -0.00001 -3.12974 D93 3.13979 0.00000 0.00000 -0.00001 -0.00001 3.13978 D94 0.00055 0.00000 0.00000 -0.00001 -0.00001 0.00054 D95 -0.00537 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13636 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10717 0.00000 0.00001 -0.00001 0.00000 -3.10717 D102 0.02515 0.00000 0.00000 -0.00001 -0.00001 0.02515 D103 0.00084 0.00000 0.00001 0.00000 0.00001 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02553 0.00000 -0.00001 0.00001 0.00000 -0.02553 D106 3.10529 0.00000 -0.00001 0.00001 0.00000 3.10530 D107 -3.13267 0.00000 -0.00001 0.00000 -0.00001 -3.13268 D108 -0.00184 0.00000 -0.00001 0.00000 -0.00001 -0.00185 D109 3.14049 0.00000 -0.00001 0.00000 -0.00001 3.14048 D110 0.00074 0.00000 -0.00001 0.00000 -0.00001 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D119 -3.13984 0.00000 0.00001 0.00000 0.00000 -3.13984 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00868 0.00000 0.00001 0.00000 0.00001 -0.00867 D124 -3.13970 0.00000 0.00001 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.238621D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989282 7.925921 6.668452 2 9 0 -2.028045 10.802632 2.837275 3 9 0 2.391019 9.503316 -0.018445 4 8 0 1.075323 8.397825 4.446930 5 7 0 1.120148 11.156071 5.091853 6 7 0 2.129784 10.893257 5.951659 7 7 0 2.734167 12.507230 4.485901 8 7 0 -0.506305 7.357963 6.483828 9 7 0 3.780755 4.283844 11.991850 10 6 0 3.069072 11.728018 5.548349 11 6 0 1.502070 12.113217 4.226202 12 6 0 -0.106723 10.393214 5.136840 13 6 0 -0.065828 9.168243 4.182025 14 6 0 -1.361359 8.310783 4.364334 15 6 0 -1.360446 7.093238 3.428882 16 6 0 -1.492520 7.854247 5.793700 17 6 0 -2.206029 7.240193 8.036235 18 6 0 -0.887199 7.011807 7.763674 19 6 0 2.993712 4.748797 11.278663 20 6 0 0.112501 6.436675 8.682819 21 6 0 -0.104927 6.412578 10.065324 22 6 0 0.834155 5.857599 10.919687 23 6 0 2.016732 5.323046 10.396628 24 6 0 2.249653 5.351332 9.017801 25 6 0 1.301612 5.905121 8.171596 26 6 0 0.050726 9.656793 2.740818 27 6 0 1.176458 9.341419 1.982412 28 6 0 1.295287 9.821992 0.688297 29 6 0 0.327028 10.619260 0.100319 30 6 0 -0.801633 10.940758 0.845902 31 6 0 -0.918366 10.458471 2.138008 32 1 0 4.028794 11.781404 6.041956 33 1 0 0.858195 12.485165 3.442124 34 1 0 0.938912 7.978479 5.313683 35 1 0 -2.220422 8.942575 4.126737 36 1 0 -2.753943 7.027374 8.941882 37 1 0 -1.006079 6.846851 10.484584 38 1 0 0.661354 5.844181 11.989702 39 1 0 3.168033 4.938932 8.615829 40 1 0 1.476376 5.924441 7.102370 41 1 0 1.956656 8.728643 2.413372 42 1 0 0.456191 10.978381 -0.913391 43 1 0 -1.590933 11.560748 0.437805 44 1 0 -0.943691 11.046107 4.885621 45 1 0 -0.221450 10.056443 6.167726 46 1 0 -0.473936 6.482400 3.610636 47 1 0 -2.250558 6.482310 3.596840 48 1 0 -1.354403 7.413709 2.384662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886446 0.000000 3 F 8.726420 5.419547 0.000000 4 O 4.656058 4.243227 4.784636 0.000000 5 N 5.459574 3.888336 5.519226 2.832994 0.000000 6 N 5.960177 5.195685 6.135335 3.098916 1.351925 7 N 7.649170 5.319989 5.424978 4.431759 2.190403 8 N 2.553789 5.242021 7.434822 2.780614 4.359882 9 N 9.350759 12.650809 13.168958 9.009441 10.095359 10 C 7.239768 5.846953 6.033096 4.034643 2.081782 11 C 6.608349 4.013535 5.061506 3.746327 1.345862 12 C 4.091762 3.024417 5.797207 2.419667 1.445402 13 C 4.033890 2.886152 4.877737 1.402121 2.487123 14 C 2.847317 2.997614 5.891624 2.439635 3.844844 15 C 3.720387 3.815139 5.636136 2.944714 5.042363 16 C 1.735115 4.209538 7.182085 2.950100 4.268568 17 C 1.718877 6.304905 9.546332 4.999050 5.921735 18 C 2.540447 6.319912 8.804301 4.095526 5.323814 19 C 8.194167 11.537936 12.271648 7.979235 9.101648 20 C 3.987053 7.603545 9.503049 4.766120 6.015238 21 C 4.706214 8.672695 10.838118 6.074582 6.981185 22 C 6.080266 9.898026 11.634338 6.957550 7.881576 23 C 6.762724 10.174964 11.228914 6.763093 7.935281 24 C 6.292407 9.285163 9.945487 5.617209 7.098157 25 C 4.975424 7.970395 9.011692 4.487530 6.090174 26 C 5.259646 2.375613 3.621334 2.354913 2.986447 27 C 6.427752 3.624192 2.346231 2.640917 3.600660 28 C 7.597030 4.077290 1.342262 4.025413 4.604535 29 C 7.835328 3.615373 2.349360 4.938394 5.082579 30 C 6.912101 2.342804 3.606434 4.791333 4.665587 31 C 5.588150 1.356027 4.063821 3.681328 3.656143 32 H 8.031852 6.921941 6.678357 4.766100 3.123133 33 H 6.782255 3.395164 4.818351 4.214632 2.134647 34 H 4.155583 4.786572 5.732830 0.972482 3.190477 35 H 2.843421 2.271461 6.225943 3.355773 4.121944 36 H 2.455862 7.214272 10.624895 6.061849 6.846711 37 H 4.433999 8.670291 11.353885 6.571988 7.223002 38 H 6.780597 10.751093 12.671882 7.974075 8.718198 39 H 7.115259 9.735188 9.797349 5.807159 7.434047 40 H 4.912872 7.366732 8.021903 3.651005 5.615961 41 H 6.573612 4.512090 2.588924 2.240880 3.710311 42 H 8.869788 4.502201 2.592355 5.981273 6.044449 43 H 7.347673 2.554068 4.505234 5.760736 5.401285 44 H 4.135032 2.330413 6.127835 3.358909 2.077031 45 H 3.528562 3.861668 6.737927 2.719150 2.041218 46 H 4.214375 4.655936 5.523055 2.601623 5.155415 47 H 3.473403 4.392224 6.613698 3.931073 5.953215 48 H 4.613680 3.484745 4.916256 3.335416 5.239995 6 7 8 9 10 6 N 0.000000 7 N 2.262441 0.000000 8 N 4.441900 6.403696 0.000000 9 N 9.104611 11.182965 7.626755 0.000000 10 C 1.319753 1.359459 5.723271 9.871217 0.000000 11 C 2.204434 1.319376 5.634082 11.260407 2.086132 12 C 2.432270 3.600478 3.344666 9.971361 3.469397 13 C 3.305751 4.368197 2.961323 9.982330 4.271637 14 C 4.623511 5.865005 2.476134 10.041741 5.719101 15 C 5.743366 6.869822 3.183132 10.375406 6.752329 16 C 4.730922 6.420707 1.301997 8.886634 5.989527 17 C 6.040663 8.046869 2.304973 7.760701 7.359134 18 C 5.239393 7.352399 1.379460 6.863603 6.542354 19 C 8.177880 10.315147 6.484466 1.159420 9.030598 20 C 5.602659 7.831915 2.463180 5.388919 6.823821 21 C 6.480173 8.737002 3.725851 4.831308 7.663631 22 C 7.191509 9.445700 4.870808 3.508374 8.264862 23 C 7.127256 9.330805 5.081005 2.595467 8.101661 24 C 6.334708 8.484088 4.247692 3.511235 7.305523 25 C 5.522272 7.695740 2.868427 4.834152 6.626574 26 C 4.020054 4.286160 4.427756 11.329752 4.613309 27 C 4.367145 4.326230 5.198897 11.513048 4.689749 28 C 5.435713 4.868539 6.550217 12.830391 5.513561 29 C 6.128881 5.347155 7.216626 13.909501 6.199127 30 C 5.887633 5.310867 6.686542 13.767532 6.141266 31 C 4.901448 4.801146 5.354353 12.542167 5.398318 32 H 2.098380 2.150394 6.350528 9.574767 1.080539 33 H 3.232473 2.146912 6.115720 12.202493 3.146019 34 H 3.212650 4.941433 1.960339 8.143973 4.318761 35 H 5.104879 6.114223 3.317389 10.935168 6.144789 36 H 6.909217 8.944493 3.347118 7.715668 8.217033 37 H 6.837722 9.056133 4.064118 5.635125 8.049787 38 H 8.006710 10.246941 5.828345 3.487881 9.050286 39 H 6.605282 8.632711 4.888548 3.493148 7.450566 40 H 5.142004 7.194516 2.523609 5.648781 6.215559 41 H 4.151506 4.379225 4.951116 10.715914 4.479040 42 H 7.066617 6.056311 8.291723 14.913577 7.010220 43 H 6.685197 5.999116 7.442729 14.673251 6.918185 44 H 3.256693 3.977599 4.043264 10.887933 4.123891 45 H 2.505044 4.191726 2.731824 9.124745 3.742370 46 H 5.631643 6.881612 3.003812 9.653019 6.619980 47 H 6.647483 7.870043 3.484808 10.568168 7.721678 48 H 6.080319 6.861163 4.186351 11.334194 6.941852 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336633 1.553672 0.000000 14 C 4.762017 2.550960 1.564250 0.000000 15 C 5.833515 3.921579 2.559083 1.535410 0.000000 16 C 5.437228 2.966185 2.521812 1.506226 2.487758 17 C 7.211984 4.770232 4.811733 3.916949 4.686609 18 C 6.651819 4.352391 4.260643 3.669834 4.361309 19 C 10.305186 8.899108 8.902502 8.914164 9.277615 20 C 7.349521 5.317540 5.267866 4.932936 5.495862 21 C 8.317154 6.335251 6.496801 6.138655 6.788371 22 C 9.185946 7.409344 7.560848 7.335602 7.902863 23 C 9.189421 7.607959 7.598940 7.531709 7.942820 24 C 8.321140 6.784905 6.581412 6.591852 6.877722 25 C 7.358449 5.597868 5.332404 5.232004 5.567002 26 C 3.216642 2.511579 1.526219 2.538017 3.006102 27 C 3.580988 3.564161 2.532106 3.629914 3.685441 28 C 4.220100 4.699092 3.806068 4.780666 4.691462 29 C 4.542636 5.060216 4.349725 5.134349 5.134173 30 C 4.255366 4.381194 3.848758 4.428253 4.667704 31 C 3.599617 3.107413 2.563106 3.124954 3.631333 32 H 3.129121 4.455200 5.201334 6.626717 7.605982 33 H 1.080602 2.859963 3.521823 4.816883 5.830559 34 H 4.312287 2.637342 1.925017 2.510565 3.102124 35 H 4.890788 2.755428 2.167086 1.092521 2.155599 36 H 8.137388 5.728438 5.870735 4.953824 5.686769 37 H 8.555277 6.479498 6.781975 6.302918 7.068890 38 H 10.013967 8.261074 8.516924 8.265696 8.884562 39 H 8.574067 7.250971 6.928459 7.068238 7.214747 40 H 6.824510 5.132196 4.629153 4.609144 4.786247 41 H 3.866308 3.800738 2.722466 3.871703 3.835228 42 H 5.366296 6.104473 5.432529 6.186594 6.103265 43 H 4.921772 5.064281 4.697787 5.102216 5.381292 44 H 2.748691 1.090824 2.189078 2.815704 4.233314 45 H 3.312152 1.090551 2.180854 2.756619 4.192751 46 H 5.999134 4.214096 2.776111 2.167617 1.091814 47 H 6.795986 4.718347 3.511371 2.173255 1.092585 48 H 5.799661 4.243658 2.823000 2.173451 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432102 0.000000 18 C 2.226413 1.365929 0.000000 19 C 7.736595 6.614960 5.704194 0.000000 20 C 3.596194 2.537577 1.474790 4.229504 0.000000 21 C 4.717053 3.035915 2.503720 3.720473 1.399705 22 C 5.972919 4.412322 3.775669 2.453974 2.420680 23 C 6.317339 5.203712 4.268158 1.436049 2.793458 24 C 5.537442 4.938053 3.764286 2.455233 2.420248 25 C 4.154594 3.755567 2.486372 3.722116 1.399244 26 C 3.866636 6.242943 5.753672 10.278345 6.758724 27 C 4.884777 7.246043 6.565726 10.526864 7.380040 28 C 6.140768 8.539150 7.919681 11.864982 8.761948 29 C 6.585639 8.989618 8.556581 12.904607 9.549835 30 C 5.872358 8.207764 7.956101 12.711708 9.085135 31 C 4.525011 6.841379 6.597619 11.465439 7.750618 32 H 6.780052 7.966980 7.062603 8.829046 7.132856 33 H 5.700981 7.616105 7.188870 11.217092 8.037735 34 H 2.481474 4.224690 3.204932 7.087596 3.796207 35 H 2.119685 4.264092 4.328124 9.794131 5.699118 36 H 3.490839 1.079675 2.207521 6.609689 2.938119 37 H 4.822433 2.754816 2.728496 4.585926 2.160051 38 H 6.860756 5.079433 4.649804 2.673076 3.404080 39 H 6.179339 5.874715 4.633345 2.675299 3.403527 40 H 3.775064 4.020375 2.684432 4.596288 2.149502 41 H 4.907953 7.152623 6.297680 9.772821 6.925315 42 H 7.651325 10.057697 9.634826 13.924543 10.622263 43 H 6.514096 8.762515 8.651963 13.599479 9.855865 44 H 3.363599 5.099495 4.956002 9.799502 6.064744 45 H 2.570055 3.919330 3.501440 8.039282 4.420400 46 H 2.772227 4.812517 4.206992 8.592356 5.106177 47 H 2.698709 4.503843 4.416064 9.461386 5.608326 48 H 3.440158 5.718011 5.414201 10.252370 6.540121 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787040 2.424275 1.398649 0.000000 25 C 2.412896 2.787970 2.408522 1.386191 0.000000 26 C 8.012337 9.052156 9.014321 7.922928 6.718118 27 C 8.692152 9.598388 9.362287 8.158997 7.080240 28 C 10.075382 10.982276 10.724397 9.501486 8.446400 29 C 10.825159 11.831708 11.701238 10.534184 9.397789 30 C 10.295025 11.401555 11.433208 10.360114 9.134937 31 C 8.937184 10.067633 10.158356 9.135139 7.878165 32 H 7.880319 8.312006 8.044996 7.305260 6.819354 33 H 9.037184 9.991955 10.050040 9.160562 8.115510 34 H 5.110746 5.994696 5.835182 4.726566 3.549370 35 H 6.792865 8.061742 8.388444 7.536650 6.163743 36 H 2.942343 4.260814 5.270708 5.277391 4.277887 37 H 1.084642 2.134104 3.386311 3.871411 3.400325 38 H 2.147904 1.083961 2.155577 3.405552 3.871896 39 H 3.871038 3.405686 2.155061 1.084010 2.148114 40 H 3.393802 3.871540 3.392020 2.143662 1.083587 41 H 8.256309 9.047668 8.679521 7.423648 6.446588 42 H 11.903511 12.899109 12.741061 11.554599 10.439813 43 H 11.018211 12.176896 12.292369 11.266023 10.008219 44 H 7.000174 8.154220 8.478722 7.726760 6.501443 45 H 5.336909 6.428509 6.730388 6.030535 4.854760 46 H 6.465604 7.451423 7.321012 6.159113 4.928303 47 H 6.815415 7.970559 8.111151 7.135673 5.820606 48 H 7.845764 8.947509 8.940191 7.825672 6.543612 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428308 1.385236 0.000000 30 C 2.442496 2.786106 2.381922 1.390371 0.000000 31 C 1.394706 2.379139 2.721585 2.393540 1.384112 32 H 5.588964 5.528946 6.322422 7.096245 7.144137 33 H 3.023826 3.480687 3.855788 3.864116 3.446823 34 H 3.197694 3.607132 4.991968 5.875993 5.636104 35 H 2.754813 4.036830 4.995644 5.051022 4.095068 36 H 7.296109 8.320882 9.608737 10.028323 9.201684 37 H 8.305331 9.125418 10.493569 11.128396 10.474066 38 H 10.022511 10.613286 11.997774 12.816808 12.340977 39 H 8.154236 8.206734 9.497221 10.623151 10.590181 40 H 5.914902 6.162764 7.507598 8.508292 8.336435 41 H 2.145053 1.081633 2.146789 3.402989 3.867632 42 H 3.906948 3.403543 2.146328 1.083171 2.163019 43 H 3.409392 3.869067 3.378799 2.163070 1.083478 44 H 2.742124 3.978645 4.912129 4.969511 4.043589 45 H 3.460853 4.470152 5.690308 6.118089 5.425904 46 H 3.332960 3.680883 4.777351 5.484294 5.256243 47 H 4.013231 4.746085 5.673280 5.998664 5.435513 48 H 2.670703 3.206731 3.962112 4.280302 3.887597 31 32 33 34 35 31 C 0.000000 32 H 6.439360 0.000000 33 H 2.994056 4.160182 0.000000 34 H 4.436751 4.953786 4.880520 0.000000 35 H 2.819279 7.125989 4.743050 3.509945 0.000000 36 H 7.838015 8.775870 8.548823 5.263612 5.209439 37 H 9.094879 8.332869 9.212076 5.639307 6.803595 38 H 10.992864 9.053505 10.826011 7.014377 8.929215 39 H 9.440664 7.361057 9.436536 5.011187 8.075676 40 H 7.137024 6.476367 7.538080 2.776209 5.624041 41 H 3.366583 5.174913 4.046777 3.163914 4.519886 42 H 3.386850 7.860356 4.626285 6.928845 6.059015 43 H 2.134959 7.939555 3.984809 6.557969 4.567199 44 H 2.809864 5.157847 2.720545 3.624607 2.575033 45 H 4.109251 4.588669 3.806998 2.528590 3.066305 46 H 4.263249 7.366501 6.151110 2.671097 3.060887 47 H 4.439908 8.572588 6.761845 3.919029 2.516864 48 H 3.085699 7.837816 5.633247 3.762635 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338279 0.000000 38 H 4.727939 2.459890 0.000000 39 H 6.287902 4.955363 4.299527 0.000000 40 H 4.742981 4.295672 4.955473 2.474569 0.000000 41 H 8.228335 8.801329 10.084841 7.368841 5.484607 42 H 11.092422 12.211536 13.888553 11.603235 9.530767 43 H 9.706874 11.113084 13.084275 11.548865 9.251636 44 H 5.990032 6.999002 8.950093 8.253382 6.082940 45 H 4.825425 5.436211 7.240021 6.608384 4.563947 46 H 5.823883 6.904140 8.479678 6.379513 4.038222 47 H 5.396292 7.008754 8.906547 7.545422 5.146843 48 H 6.716033 8.127200 9.938988 8.087298 5.699824 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950663 2.521031 0.000000 44 H 4.460344 5.965970 4.524030 0.000000 45 H 4.538984 7.172962 6.080329 1.773375 0.000000 46 H 3.519492 6.445603 6.091318 4.761688 4.401845 47 H 4.913986 6.919778 6.017071 4.919056 4.847800 48 H 3.562721 5.182884 4.587388 4.429198 4.751757 46 47 48 46 H 0.000000 47 H 1.776676 0.000000 48 H 1.773576 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327624 0.0729496 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5792949771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5368442301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000033 0.000001 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3655 3595. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3675 3563. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001422 0.000000782 -0.000000207 2 9 0.000000311 0.000001201 0.000000006 3 9 -0.000000394 0.000001051 -0.000000557 4 8 -0.000000476 -0.000000972 0.000000652 5 7 0.000000912 0.000000544 -0.000000385 6 7 0.000000087 -0.000000755 0.000000074 7 7 0.000002555 -0.000000488 0.000001348 8 7 0.000000139 -0.000000739 0.000000215 9 7 -0.000000331 -0.000001688 -0.000001374 10 6 0.000000461 0.000000116 0.000000590 11 6 -0.000002208 -0.000000950 0.000000253 12 6 0.000000648 0.000000639 0.000001105 13 6 -0.000000751 0.000001720 0.000000918 14 6 -0.000000498 0.000000094 0.000000349 15 6 -0.000000612 0.000000790 -0.000000495 16 6 0.000000494 0.000000651 -0.000000403 17 6 0.000001412 -0.000000394 0.000000195 18 6 -0.000000466 -0.000000271 0.000000643 19 6 -0.000000809 -0.000001540 -0.000002264 20 6 0.000000497 -0.000000739 -0.000000704 21 6 0.000000177 -0.000000424 -0.000000841 22 6 -0.000001256 -0.000001148 -0.000000936 23 6 0.000000941 -0.000002034 -0.000000393 24 6 -0.000000098 -0.000001098 -0.000000921 25 6 -0.000001144 -0.000000695 0.000000007 26 6 0.000001338 -0.000000703 0.000000778 27 6 0.000000372 0.000000582 -0.000000009 28 6 0.000000306 0.000000609 0.000001180 29 6 0.000000542 0.000000884 -0.000000209 30 6 -0.000000913 0.000001190 0.000001430 31 6 -0.000000404 0.000001576 0.000000759 32 1 0.000000616 -0.000000850 0.000000786 33 1 0.000000311 0.000000662 0.000000732 34 1 -0.000000157 0.000000440 -0.000001081 35 1 0.000000034 0.000000369 0.000000680 36 1 0.000000470 -0.000000293 -0.000000516 37 1 0.000000445 -0.000001115 -0.000000578 38 1 0.000000072 -0.000001365 -0.000000439 39 1 -0.000000392 -0.000001208 -0.000001081 40 1 0.000000001 -0.000000648 -0.000000221 41 1 -0.000000762 0.000000798 -0.000000273 42 1 -0.000000166 0.000001654 0.000000344 43 1 -0.000000119 0.000001731 0.000000617 44 1 0.000001126 0.000000206 0.000000716 45 1 0.000000522 -0.000000139 0.000000168 46 1 -0.000000613 0.000000415 -0.000000496 47 1 -0.000000364 0.000000912 -0.000000004 48 1 -0.000000437 0.000000642 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002555 RMS 0.000000846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002117 RMS 0.000000416 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 DE= 7.41D-11 DEPred=-1.24D-10 R=-5.98D-01 Trust test=-5.98D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 ITU= 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00006 0.00233 0.00300 0.00384 0.00458 Eigenvalues --- 0.00731 0.00864 0.00962 0.01108 0.01564 Eigenvalues --- 0.01611 0.01617 0.01830 0.01879 0.01917 Eigenvalues --- 0.01985 0.02082 0.02117 0.02127 0.02162 Eigenvalues --- 0.02185 0.02212 0.02274 0.02332 0.02375 Eigenvalues --- 0.02454 0.02507 0.02587 0.02736 0.02783 Eigenvalues --- 0.03191 0.03357 0.03758 0.03896 0.04436 Eigenvalues --- 0.04690 0.05016 0.05112 0.05321 0.05438 Eigenvalues --- 0.05545 0.05862 0.06226 0.06451 0.07337 Eigenvalues --- 0.07838 0.07864 0.08260 0.09118 0.10609 Eigenvalues --- 0.11778 0.12385 0.13304 0.13428 0.13780 Eigenvalues --- 0.14113 0.14299 0.14923 0.14997 0.15369 Eigenvalues --- 0.15593 0.15639 0.15847 0.16105 0.16264 Eigenvalues --- 0.17071 0.17769 0.18548 0.19275 0.19646 Eigenvalues --- 0.20382 0.21119 0.21342 0.21428 0.21858 Eigenvalues --- 0.22374 0.22563 0.22946 0.23287 0.23802 Eigenvalues --- 0.24184 0.24904 0.25312 0.26457 0.27117 Eigenvalues --- 0.28179 0.28483 0.29387 0.30153 0.30571 Eigenvalues --- 0.31699 0.32240 0.32972 0.33915 0.34161 Eigenvalues --- 0.34298 0.34621 0.34890 0.34978 0.35183 Eigenvalues --- 0.35335 0.35434 0.35526 0.35597 0.35692 Eigenvalues --- 0.35767 0.36053 0.36284 0.36607 0.36720 Eigenvalues --- 0.37175 0.37848 0.38080 0.38467 0.40906 Eigenvalues --- 0.41296 0.42389 0.43400 0.43793 0.44412 Eigenvalues --- 0.45174 0.45722 0.47000 0.47526 0.47830 Eigenvalues --- 0.48052 0.49379 0.49671 0.50110 0.51016 Eigenvalues --- 0.52397 0.52771 0.53413 0.54290 0.57004 Eigenvalues --- 0.61559 0.64581 1.27523 Eigenvalue 1 is 5.77D-05 Eigenvector: D76 D75 D7 D6 D106 1 0.26543 0.26287 -0.23506 -0.23202 -0.20495 D5 D74 D58 D73 D59 1 -0.18616 0.17466 0.17465 0.17210 0.16564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 193 192 191 190 189 RFO step: Lambda=-8.27230639D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.30943 0.29090 0.63915 -0.38964 0.15017 Iteration 1 RMS(Cart)= 0.00015572 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 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83773 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73142 R10 2.49397 0.00000 0.00000 -0.00001 -0.00001 2.49396 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00001 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90150 0.00000 0.00000 -0.00001 -0.00001 2.90149 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 -0.00001 -0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00001 0.00001 2.78696 R32 2.71374 0.00000 0.00000 -0.00001 -0.00002 2.71372 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 -0.00001 -0.00001 2.61835 R36 2.04968 0.00000 0.00000 0.00000 -0.00001 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 -0.00001 -0.00001 2.64305 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 -0.00001 -0.00001 2.63337 R44 2.63561 0.00000 0.00000 0.00002 0.00002 2.63563 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61834 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00001 0.00001 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 -0.00001 -0.00001 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 -0.00001 0.00001 0.00000 2.10773 A5 2.26041 0.00000 0.00000 -0.00001 0.00000 2.26040 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78668 A7 1.78515 0.00000 0.00000 0.00001 0.00001 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 -0.00001 -0.00001 1.92919 A13 2.14409 0.00000 0.00000 0.00000 0.00001 2.14410 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00001 -0.00003 -0.00002 1.95480 A16 1.90521 0.00000 0.00000 0.00001 0.00001 1.90522 A17 1.85636 0.00000 0.00000 0.00000 -0.00001 1.85636 A18 1.92897 0.00000 0.00000 0.00002 0.00002 1.92899 A19 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A20 1.89844 0.00000 0.00000 0.00001 0.00001 1.89845 A21 1.91615 0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 -0.00865 D124 -3.13969 0.00000 0.00000 0.00005 0.00005 -3.13964 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000667 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-1.906298D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989347 7.925790 6.668407 2 9 0 -2.028077 10.802674 2.837317 3 9 0 2.391006 9.503457 -0.018421 4 8 0 1.075239 8.397686 4.446863 5 7 0 1.120213 11.155874 5.091837 6 7 0 2.129871 10.892980 5.951592 7 7 0 2.734250 12.507015 4.485908 8 7 0 -0.506354 7.357882 6.483768 9 7 0 3.780799 4.284197 11.991982 10 6 0 3.069169 11.727735 5.548303 11 6 0 1.502130 12.113050 4.226220 12 6 0 -0.106701 10.393086 5.136858 13 6 0 -0.065892 9.168148 4.181999 14 6 0 -1.361438 8.310702 4.364290 15 6 0 -1.360540 7.093194 3.428802 16 6 0 -1.492590 7.854137 5.793647 17 6 0 -2.206055 7.240121 8.036198 18 6 0 -0.887224 7.011755 7.763628 19 6 0 2.993761 4.749080 11.278741 20 6 0 0.112507 6.436707 8.682797 21 6 0 -0.104962 6.412588 10.065294 22 6 0 0.834138 5.857690 10.919685 23 6 0 2.016785 5.323250 10.396665 24 6 0 2.249749 5.351564 9.017852 25 6 0 1.301681 5.905258 8.171614 26 6 0 0.050663 9.656761 2.740807 27 6 0 1.176397 9.341420 1.982397 28 6 0 1.295273 9.822107 0.688330 29 6 0 0.327064 10.619477 0.100409 30 6 0 -0.801605 10.940951 0.845996 31 6 0 -0.918398 10.458529 2.138047 32 1 0 4.028909 11.781066 6.041885 33 1 0 0.858241 12.485066 3.442186 34 1 0 0.938861 7.978383 5.313644 35 1 0 -2.220482 8.942522 4.126713 36 1 0 -2.753949 7.027309 8.941856 37 1 0 -1.006180 6.846754 10.484514 38 1 0 0.661303 5.844240 11.989692 39 1 0 3.168180 4.939251 8.615908 40 1 0 1.476474 5.924589 7.102394 41 1 0 1.956564 8.728590 2.413328 42 1 0 0.456281 10.978720 -0.913253 43 1 0 -1.590854 11.561043 0.437951 44 1 0 -0.943652 11.046029 4.885714 45 1 0 -0.221380 10.056270 6.167734 46 1 0 -0.474060 6.482306 3.610553 47 1 0 -2.250682 6.482299 3.596712 48 1 0 -1.354450 7.413709 2.384596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886486 0.000000 3 F 8.726448 5.419548 0.000000 4 O 4.656050 4.243251 4.784635 0.000000 5 N 5.459624 3.888359 5.519070 2.832951 0.000000 6 N 5.960238 5.195709 6.135146 3.098863 1.351926 7 N 7.649215 5.319999 5.424772 4.431752 2.190399 8 N 2.553794 5.242026 7.434826 2.780577 4.359809 9 N 9.350750 12.650749 13.168977 9.009421 10.095081 10 C 7.239823 5.846973 6.032887 4.034619 2.081782 11 C 6.608388 4.013540 5.061329 3.746312 1.345861 12 C 4.091801 3.024456 5.797145 2.419648 1.445403 13 C 4.033890 2.886177 4.877736 1.402121 2.487107 14 C 2.847315 2.997662 5.891660 2.439627 3.844856 15 C 3.720386 3.815194 5.636205 2.944685 5.042340 16 C 1.735114 4.209573 7.182110 2.950088 4.268576 17 C 1.718878 6.304904 9.546336 4.999017 5.921692 18 C 2.540451 6.319901 8.804297 4.095485 5.323720 19 C 8.194160 11.537872 12.271645 7.979199 9.101372 20 C 3.987059 7.603513 9.503037 4.766071 6.015065 21 C 4.706198 8.672651 10.838110 6.074558 6.981052 22 C 6.080250 9.897970 11.634328 6.957523 7.881396 23 C 6.762727 10.174907 11.228899 6.763047 7.935020 24 C 6.292429 9.285118 9.945470 5.617141 7.097849 25 C 4.975450 7.970364 9.011678 4.487454 6.089904 26 C 5.259654 2.375625 3.621332 2.354920 2.986405 27 C 6.427762 3.624197 2.346231 2.640920 3.600558 28 C 7.597059 4.077292 1.342262 4.025414 4.604395 29 C 7.835376 3.615373 2.349357 4.938398 5.082436 30 C 6.912154 2.342800 3.606435 4.791344 4.665484 31 C 5.588180 1.356025 4.063825 3.681344 3.656104 32 H 8.031911 6.921964 6.678138 4.766080 3.123135 33 H 6.782288 3.395165 4.818211 4.214633 2.134649 34 H 4.155595 4.786600 5.732843 0.972483 3.190382 35 H 2.843432 2.271503 6.225962 3.355759 4.121969 36 H 2.455861 7.214268 10.624897 6.061813 6.846665 37 H 4.433954 8.670248 11.353879 6.571980 7.222951 38 H 6.780573 10.751037 12.671879 7.974064 8.718054 39 H 7.115288 9.735139 9.797327 5.807075 7.433684 40 H 4.912913 7.366714 8.021887 3.650897 5.615657 41 H 6.573600 4.512091 2.588930 2.240869 3.710202 42 H 8.869853 4.502200 2.592352 5.981278 6.044277 43 H 7.347749 2.554065 4.505236 5.760751 5.401175 44 H 4.135063 2.330478 6.127807 3.358904 2.077039 45 H 3.528634 3.861729 6.737854 2.719102 2.041214 46 H 4.214355 4.656011 5.523170 2.601620 5.155399 47 H 3.473414 4.392252 6.613762 3.931058 5.953203 48 H 4.613691 3.484798 4.916297 3.335348 5.239934 6 7 8 9 10 6 N 0.000000 7 N 2.262435 0.000000 8 N 4.441825 6.403634 0.000000 9 N 9.104278 11.182626 7.626771 0.000000 10 C 1.319749 1.359460 5.723205 9.870849 0.000000 11 C 2.204436 1.319381 5.634018 11.260121 2.086140 12 C 2.432271 3.600477 3.344600 9.971153 3.469398 13 C 3.305734 4.368201 2.961285 9.982276 4.271636 14 C 4.623519 5.865023 2.476130 10.041764 5.719115 15 C 5.743328 6.869806 3.183161 10.375543 6.752302 16 C 4.730934 6.420719 1.301997 8.886645 5.989541 17 C 6.040630 8.046822 2.304971 7.760679 7.359095 18 C 5.239298 7.352306 1.379460 6.863598 6.542261 19 C 8.177550 10.314819 6.484476 1.159421 9.030240 20 C 5.602465 7.831734 2.463186 5.388911 6.823627 21 C 6.480041 8.736860 3.725859 4.831284 7.663492 22 C 7.191315 9.445498 4.870817 3.508349 8.264656 23 C 7.126946 9.330503 5.081016 2.595460 8.101330 24 C 6.334320 8.483734 4.247706 3.511244 7.305120 25 C 5.521935 7.695445 2.868438 4.834157 6.626237 26 C 4.020011 4.286136 4.427738 11.329721 4.613279 27 C 4.367031 4.326137 5.198886 11.513045 4.689645 28 C 5.435554 4.868365 6.550218 12.830387 5.513389 29 C 6.128724 5.346956 7.216637 13.909476 6.198945 30 C 5.887526 5.310724 6.686555 13.767490 6.141141 31 C 4.901410 4.801102 5.354351 12.542123 5.398280 32 H 2.098379 2.150397 6.350466 9.574354 1.080541 33 H 3.232475 2.146915 6.115664 12.202237 3.146026 34 H 3.212532 4.941364 1.960321 8.143943 4.318671 35 H 5.104904 6.114245 3.317382 10.935164 6.144813 36 H 6.909182 8.944439 3.347112 7.715624 8.216989 37 H 6.837700 9.056083 4.064117 5.635097 8.049759 38 H 8.006567 10.246778 5.828357 3.487835 9.050128 39 H 6.604814 8.632280 4.888559 3.493174 7.450069 40 H 5.141613 7.194187 2.523616 5.648793 6.215174 41 H 4.151377 4.379141 4.951089 10.715925 4.478932 42 H 7.066424 6.056052 8.291745 14.913555 7.009986 43 H 6.685083 5.998945 7.442755 14.673199 6.918041 44 H 3.256696 3.977599 4.043196 10.887692 4.123891 45 H 2.505031 4.191711 2.731736 9.124479 3.742352 46 H 5.631604 6.881614 3.003838 9.653179 6.619960 47 H 6.647467 7.870033 3.484884 10.568395 7.721665 48 H 6.080237 6.861104 4.186358 11.334306 6.941777 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336630 1.553671 0.000000 14 C 4.762031 2.550990 1.564252 0.000000 15 C 5.833500 3.921589 2.559074 1.535404 0.000000 16 C 5.437235 2.966197 2.521805 1.506225 2.487763 17 C 7.211935 4.770183 4.811698 3.916941 4.686639 18 C 6.651728 4.352302 4.260597 3.669829 4.361351 19 C 10.304906 8.898899 8.902437 8.914177 9.277735 20 C 7.349355 5.317394 5.267806 4.932938 5.495936 21 C 8.317019 6.335128 6.496753 6.138650 6.788426 22 C 9.185762 7.409189 7.560793 7.335600 7.902937 23 C 9.189159 7.607759 7.598872 7.531720 7.942931 24 C 8.320840 6.784683 6.581336 6.591875 6.877859 25 C 7.358193 5.597668 5.332329 5.232025 5.567125 26 C 3.216608 2.511573 1.526225 2.538031 3.006112 27 C 3.580891 3.564123 2.532105 3.629931 3.685466 28 C 4.219938 4.699037 3.806068 4.780704 4.691534 29 C 4.542450 5.060161 4.349729 5.134409 5.134284 30 C 4.255224 4.381158 3.848769 4.428319 4.667818 31 C 3.599565 3.107412 2.563121 3.124996 3.631393 32 H 3.129131 4.455203 5.201337 6.626733 7.605952 33 H 1.080600 2.859966 3.521830 4.816904 5.830562 34 H 4.312220 2.637280 1.925017 2.510594 3.102166 35 H 4.890807 2.755467 2.167077 1.092518 2.155596 36 H 8.137334 5.728384 5.870697 4.953816 5.686800 37 H 8.555217 6.479425 6.781940 6.302896 7.068903 38 H 10.013814 8.260942 8.516880 8.265693 8.884626 39 H 8.573709 7.250721 6.928373 7.068266 7.214905 40 H 6.824229 5.131983 4.629069 4.609175 4.786395 41 H 3.866220 3.800688 2.722451 3.871695 3.835217 42 H 5.366068 6.104405 5.432534 6.186669 6.103408 43 H 4.921610 5.064244 4.697803 5.102302 5.381441 44 H 2.748694 1.090823 2.189090 2.815749 4.233356 45 H 3.312146 1.090551 2.180844 2.756656 4.192763 46 H 5.999138 4.214115 2.776130 2.167623 1.091817 47 H 6.795972 4.718364 3.511361 2.173244 1.092583 48 H 5.799607 4.243644 2.822959 2.173438 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432094 0.000000 18 C 2.226410 1.365928 0.000000 19 C 7.736600 6.614943 5.704188 0.000000 20 C 3.596197 2.537577 1.474793 4.229495 0.000000 21 C 4.717048 3.035892 2.503718 3.720456 1.399704 22 C 5.972916 4.412300 3.775665 2.453958 2.420677 23 C 6.317347 5.203708 4.268161 1.436041 2.793457 24 C 5.537461 4.938065 3.764295 2.455231 2.420248 25 C 4.154613 3.755584 2.486382 3.722112 1.399242 26 C 3.866641 6.242923 5.753644 10.278301 6.758685 27 C 4.884785 7.246030 6.565707 10.526843 7.380013 28 C 6.140793 8.539151 7.919672 11.864960 8.761927 29 C 6.585681 8.989632 8.556581 12.904570 9.549816 30 C 5.872404 8.207778 7.956101 12.711658 9.085113 31 C 4.525038 6.841374 6.597605 11.465387 7.750586 32 H 6.780069 7.966946 7.062513 8.828648 7.132657 33 H 5.700989 7.616055 7.188786 11.216841 8.037585 34 H 2.481490 4.224669 3.204899 7.087552 3.796159 35 H 2.119688 4.264088 4.328116 9.794120 5.699110 36 H 3.490830 1.079673 2.207515 6.609654 2.938111 37 H 4.822411 2.754758 2.728479 4.585909 2.160042 38 H 6.860752 5.079404 4.649800 2.673049 3.404078 39 H 6.179361 5.874732 4.633353 2.675306 3.403525 40 H 3.775092 4.020402 2.684442 4.596287 2.149498 41 H 4.907941 7.152594 6.297648 9.772810 6.925281 42 H 7.651380 10.057724 9.634837 13.924508 10.622252 43 H 6.514160 8.762545 8.651974 13.599421 9.855848 44 H 3.363607 5.099426 4.955899 9.799265 6.064583 45 H 2.570079 3.919284 3.501328 8.039017 4.420211 46 H 2.772223 4.812528 4.207025 8.592495 5.106252 47 H 2.698734 4.503923 4.416167 9.461596 5.608476 48 H 3.440158 5.718038 5.414227 10.252463 6.540171 21 22 23 24 25 21 C 0.000000 22 C 1.385570 0.000000 23 C 2.407960 1.399224 0.000000 24 C 2.787036 2.424270 1.398642 0.000000 25 C 2.412892 2.787965 2.408518 1.386192 0.000000 26 C 8.012302 9.052116 9.014272 7.922878 6.718071 27 C 8.692132 9.598366 9.362257 8.158962 7.080206 28 C 10.075362 10.982252 10.724367 9.501458 8.446377 29 C 10.825132 11.831672 11.701199 10.534154 9.397770 30 C 10.294991 11.401509 11.433161 10.360079 9.134916 31 C 8.937145 10.067585 10.158305 9.135095 7.878132 32 H 7.880182 8.311791 8.044634 7.304812 6.818991 33 H 9.037052 9.991780 10.049806 9.160305 8.115294 34 H 5.110720 5.994664 5.835131 4.726496 3.549293 35 H 6.792845 8.061722 8.388436 7.536656 6.163751 36 H 2.942300 4.260773 5.270691 5.277395 4.277897 37 H 1.084638 2.134102 3.386310 3.871404 3.400315 38 H 2.147903 1.083960 2.155574 3.405544 3.871889 39 H 3.871033 3.405681 2.155055 1.084009 2.148112 40 H 3.393797 3.871534 3.392015 2.143663 1.083585 41 H 8.256291 9.047652 8.679495 7.423611 6.446544 42 H 11.903489 12.899075 12.741026 11.554577 10.439805 43 H 11.018176 12.176845 12.292319 11.265991 10.008207 44 H 7.000016 8.154030 8.478500 7.726533 6.501245 45 H 5.336754 6.428314 6.730135 6.030249 4.854498 46 H 6.465661 7.451506 7.321137 6.159269 4.928440 47 H 6.815536 7.970708 8.111352 7.135909 5.820824 48 H 7.845800 8.947561 8.940274 7.825776 6.543702 26 27 28 29 30 26 C 0.000000 27 C 1.393522 0.000000 28 C 2.406045 1.385568 0.000000 29 C 2.823990 2.428306 1.385235 0.000000 30 C 2.442502 2.786108 2.381925 1.390374 0.000000 31 C 1.394716 2.379143 2.721589 2.393543 1.384112 32 H 5.588938 5.528846 6.322249 7.096060 7.144013 33 H 3.023810 3.480620 3.855654 3.863941 3.446677 34 H 3.197708 3.607146 4.991981 5.876009 5.636125 35 H 2.754808 4.036830 4.995665 5.051068 4.095123 36 H 7.296086 8.320866 9.608735 10.028335 9.201695 37 H 8.305302 9.125404 10.493552 11.128369 10.474031 38 H 10.022478 10.613272 11.997755 12.816772 12.340929 39 H 8.154179 8.206691 9.497187 10.623118 10.590144 40 H 5.914853 6.162723 7.507576 8.508285 8.336429 41 H 2.145042 1.081630 2.146789 3.402986 3.867631 42 H 3.906949 3.403543 2.146329 1.083173 2.163021 43 H 3.409401 3.869071 3.378804 2.163075 1.083480 44 H 2.742145 3.978637 4.912108 4.969488 4.043580 45 H 3.460844 4.470105 5.690249 6.118041 5.425884 46 H 3.333010 3.680956 4.777467 5.484441 5.256384 47 H 4.013224 4.746099 5.673341 5.998762 5.435608 48 H 2.670676 3.206715 3.962162 4.280414 3.887719 31 32 33 34 35 31 C 0.000000 32 H 6.439325 0.000000 33 H 2.994007 4.160190 0.000000 34 H 4.436773 4.953699 4.880476 0.000000 35 H 2.819307 7.126015 4.743072 3.509959 0.000000 36 H 7.838006 8.775830 8.548766 5.263584 5.209437 37 H 9.094841 8.332856 9.212003 5.639297 6.803558 38 H 10.992817 9.053346 10.825858 7.014359 8.929192 39 H 9.440617 7.360495 9.436236 5.011102 8.075688 40 H 7.137000 6.475950 7.537851 2.776099 5.624063 41 H 3.366582 5.174809 4.046724 3.163916 4.519864 42 H 3.386852 7.860113 4.626067 6.928863 6.059077 43 H 2.134961 7.939409 3.984635 6.557994 4.567280 44 H 2.809888 5.157846 2.720555 3.624560 2.575096 45 H 4.109261 4.588650 3.806999 2.528487 3.066368 46 H 4.263339 7.366476 6.151138 2.671163 3.060893 47 H 4.439942 8.572576 6.761841 3.919095 2.516845 48 H 3.085750 7.837737 5.633219 3.762639 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338181 0.000000 38 H 4.727886 2.459897 0.000000 39 H 6.287912 4.955354 4.299518 0.000000 40 H 4.743004 4.295660 4.955466 2.474568 0.000000 41 H 8.228303 8.801318 10.084836 7.368793 5.484547 42 H 11.092447 12.211512 13.888517 11.603211 9.530773 43 H 9.706901 11.113046 13.084218 11.548832 9.251644 44 H 5.989956 6.998884 8.949916 8.253136 6.082749 45 H 4.825377 5.436128 7.239856 6.608068 4.563670 46 H 5.823892 6.904152 8.479750 6.379696 4.038390 47 H 5.396376 7.008811 8.906677 7.545687 5.147091 48 H 6.716067 8.127201 9.939032 8.087421 5.699933 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521034 0.000000 44 H 4.460322 5.965933 4.524014 0.000000 45 H 4.538914 7.172901 6.080314 1.773380 0.000000 46 H 3.519528 6.445780 6.091485 4.761735 4.401845 47 H 4.913974 6.919915 6.017207 4.919094 4.847834 48 H 3.562661 5.183035 4.587558 4.429232 4.751748 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327660 0.0729515 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5891149495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5466638134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000128 -0.000062 0.000066 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 7.55D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1368 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3673 3672. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000634 0.000000612 0.000000936 2 9 0.000000797 -0.000000130 0.000002093 3 9 0.000000357 0.000000838 -0.000000345 4 8 0.000001721 -0.000001331 -0.000001148 5 7 -0.000001148 0.000001252 -0.000000067 6 7 -0.000004345 -0.000002162 0.000002968 7 7 0.000000857 -0.000000409 -0.000001338 8 7 -0.000000507 0.000000540 0.000002259 9 7 -0.000001570 -0.000001387 -0.000002946 10 6 0.000001763 0.000002413 -0.000002857 11 6 0.000004896 0.000000801 0.000005994 12 6 0.000001301 -0.000002833 0.000001133 13 6 -0.000000179 -0.000000240 -0.000002178 14 6 0.000004071 0.000004012 0.000001693 15 6 0.000000642 -0.000000965 -0.000001733 16 6 0.000000869 0.000001709 -0.000002227 17 6 0.000000378 -0.000001950 -0.000000096 18 6 0.000000956 -0.000000597 0.000002142 19 6 0.000005392 -0.000003565 0.000002101 20 6 -0.000000759 -0.000001161 -0.000002681 21 6 -0.000001220 -0.000001531 -0.000002533 22 6 0.000000412 -0.000001707 -0.000000110 23 6 -0.000004616 -0.000000319 0.000001440 24 6 -0.000000243 -0.000001567 -0.000005072 25 6 -0.000001222 0.000000573 -0.000000461 26 6 -0.000004849 0.000003899 0.000001945 27 6 0.000000007 -0.000000324 0.000000732 28 6 -0.000000341 0.000001205 -0.000001313 29 6 -0.000001017 0.000003558 0.000000189 30 6 0.000000639 0.000000439 0.000000653 31 6 0.000004953 -0.000000707 0.000002914 32 1 -0.000000328 -0.000000909 -0.000000094 33 1 -0.000000232 0.000000774 -0.000000099 34 1 -0.000001055 0.000000020 -0.000002988 35 1 -0.000003019 0.000000821 0.000000390 36 1 -0.000000810 -0.000000129 0.000000488 37 1 -0.000000428 0.000000521 0.000001707 38 1 -0.000000531 -0.000001058 0.000000188 39 1 0.000000534 -0.000001730 -0.000001586 40 1 0.000000585 -0.000000617 -0.000000980 41 1 0.000001115 -0.000000337 -0.000000164 42 1 -0.000000551 0.000000360 0.000001063 43 1 0.000000247 -0.000000001 0.000000635 44 1 0.000001075 0.000000597 0.000000106 45 1 -0.000000805 0.000000799 0.000000703 46 1 -0.000001790 0.000002234 -0.000000012 47 1 -0.000001582 -0.000000240 -0.000000461 48 1 -0.000001053 -0.000000073 -0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005994 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007699 RMS 0.000001412 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 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 DE= 1.41D-09 DEPred=-1.91D-10 R=-7.38D+00 Trust test=-7.38D+00 RLast= 4.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 ITU= 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00208 0.00295 0.00348 0.00351 0.00532 Eigenvalues --- 0.00714 0.00857 0.00896 0.01213 0.01407 Eigenvalues --- 0.01600 0.01736 0.01762 0.01864 0.01895 Eigenvalues --- 0.02013 0.02071 0.02107 0.02138 0.02161 Eigenvalues --- 0.02166 0.02220 0.02260 0.02344 0.02358 Eigenvalues --- 0.02457 0.02487 0.02573 0.02639 0.02761 Eigenvalues --- 0.03368 0.03548 0.03699 0.04124 0.04356 Eigenvalues --- 0.04628 0.04855 0.05115 0.05270 0.05381 Eigenvalues --- 0.05618 0.05861 0.06453 0.06571 0.06908 Eigenvalues --- 0.07815 0.08026 0.08326 0.09128 0.10541 Eigenvalues --- 0.12353 0.12370 0.13097 0.13356 0.13681 Eigenvalues --- 0.14134 0.14408 0.14943 0.15002 0.15390 Eigenvalues --- 0.15529 0.15664 0.15706 0.16154 0.16203 Eigenvalues --- 0.16982 0.17787 0.18349 0.19244 0.19680 Eigenvalues --- 0.20256 0.20946 0.21340 0.21658 0.21845 Eigenvalues --- 0.22272 0.22369 0.22869 0.23027 0.23479 Eigenvalues --- 0.24045 0.24896 0.25126 0.26452 0.27784 Eigenvalues --- 0.27967 0.28486 0.29248 0.30341 0.31138 Eigenvalues --- 0.31917 0.32250 0.33184 0.33832 0.34263 Eigenvalues --- 0.34337 0.34610 0.34820 0.35051 0.35195 Eigenvalues --- 0.35302 0.35375 0.35493 0.35597 0.35701 Eigenvalues --- 0.35831 0.36127 0.36363 0.36778 0.36881 Eigenvalues --- 0.37408 0.37685 0.37793 0.38649 0.40290 Eigenvalues --- 0.41516 0.41869 0.43264 0.43945 0.44895 Eigenvalues --- 0.45421 0.45875 0.46902 0.47673 0.47917 Eigenvalues --- 0.48310 0.49128 0.49559 0.49991 0.51166 Eigenvalues --- 0.52283 0.52728 0.53230 0.54441 0.56962 Eigenvalues --- 0.60859 0.64558 1.27700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 194 193 192 191 190 RFO step: Lambda=-1.09070570D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03689 0.05567 0.19471 0.22840 0.48433 Iteration 1 RMS(Cart)= 0.00013658 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 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83773 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49396 0.00000 0.00001 0.00000 0.00001 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88415 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90149 0.00000 0.00001 0.00000 0.00001 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00001 0.00000 0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78696 0.00000 -0.00001 0.00000 -0.00001 2.78695 R32 2.71372 0.00000 0.00001 0.00000 0.00001 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00001 0.00000 0.00001 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64305 0.00000 0.00001 0.00000 0.00001 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63337 0.00000 0.00001 0.00000 0.00001 2.63338 R44 2.63563 -0.00001 -0.00001 0.00000 -0.00001 2.63562 R45 2.61834 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00000 -0.00002 3.13878 D87 -3.11430 0.00000 0.00002 0.00000 0.00002 -3.11428 D88 0.01721 0.00000 0.00001 0.00000 0.00001 0.01722 D89 3.13987 0.00000 -0.00002 0.00000 -0.00002 3.13985 D90 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00831 0.00000 -0.00001 0.00000 -0.00001 0.00830 D92 -3.12975 0.00000 0.00001 0.00000 0.00001 -3.12973 D93 3.13976 0.00000 0.00003 0.00000 0.00003 3.13979 D94 0.00053 0.00000 0.00002 0.00000 0.00002 0.00055 D95 -0.00537 0.00000 0.00001 0.00000 0.00001 -0.00536 D96 3.13859 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00011 0.00000 -0.00001 0.00000 -0.00002 -0.00013 D98 -3.13635 0.00000 -0.00001 0.00000 -0.00001 -3.13636 D99 3.13911 0.00000 0.00000 0.00000 -0.00001 3.13910 D100 0.00287 0.00000 -0.00001 0.00000 0.00000 0.00286 D101 -3.10711 0.00000 -0.00006 0.00001 -0.00005 -3.10715 D102 0.02520 0.00000 -0.00004 0.00001 -0.00004 0.02516 D103 0.00086 0.00000 -0.00001 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00001 0.00000 0.00001 3.13317 D105 -0.02558 0.00000 0.00005 -0.00001 0.00004 -0.02554 D106 3.10521 0.00000 0.00008 -0.00001 0.00007 3.10528 D107 -3.13267 0.00000 0.00000 0.00000 -0.00001 -3.13268 D108 -0.00188 0.00000 0.00003 0.00000 0.00003 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00074 0.00000 -0.00001 0.00000 -0.00002 0.00073 D111 0.00826 0.00000 -0.00002 0.00000 -0.00001 0.00824 D112 -3.13148 0.00000 -0.00003 0.00000 -0.00003 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00090 0.00000 0.00003 0.00000 0.00003 -0.00087 D115 -0.00137 0.00000 0.00001 0.00000 0.00001 -0.00136 D116 3.13883 0.00000 0.00004 0.00000 0.00004 3.13887 D117 0.00037 0.00000 0.00001 0.00000 0.00001 0.00039 D118 3.14127 0.00000 0.00003 0.00000 0.00003 3.14130 D119 -3.13982 0.00000 -0.00002 0.00000 -0.00002 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00127 0.00000 -0.00003 0.00000 -0.00003 0.00124 D123 -0.00865 0.00000 -0.00002 0.00000 -0.00002 -0.00867 D124 -3.13964 0.00000 -0.00005 0.00000 -0.00005 -3.13969 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000608 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-1.674789D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989283 7.925904 6.668446 2 9 0 -2.028044 10.802630 2.837289 3 9 0 2.391024 9.503369 -0.018450 4 8 0 1.075313 8.397786 4.446906 5 7 0 1.120157 11.156043 5.091836 6 7 0 2.129801 10.893228 5.951630 7 7 0 2.734160 12.507218 4.485882 8 7 0 -0.506302 7.357949 6.483821 9 7 0 3.780748 4.283885 11.991879 10 6 0 3.069080 11.728001 5.548320 11 6 0 1.502060 12.113200 4.226191 12 6 0 -0.106711 10.393184 5.136841 13 6 0 -0.065832 9.168220 4.182016 14 6 0 -1.361366 8.310763 4.364326 15 6 0 -1.360464 7.093219 3.428873 16 6 0 -1.492520 7.854228 5.793693 17 6 0 -2.206022 7.240187 8.036232 18 6 0 -0.887193 7.011804 7.763671 19 6 0 2.993704 4.748824 11.278684 20 6 0 0.112508 6.436682 8.682819 21 6 0 -0.104927 6.412598 10.065322 22 6 0 0.834146 5.857621 10.919695 23 6 0 2.016725 5.323062 10.396645 24 6 0 2.249654 5.351337 9.017820 25 6 0 1.301618 5.905122 8.171606 26 6 0 0.050724 9.656783 2.740814 27 6 0 1.176457 9.341424 1.982404 28 6 0 1.295293 9.822029 0.688302 29 6 0 0.327039 10.619316 0.100340 30 6 0 -0.801626 10.940798 0.845926 31 6 0 -0.918363 10.458480 2.138020 32 1 0 4.028804 11.781387 6.041923 33 1 0 0.858173 12.485158 3.442125 34 1 0 0.938905 7.978444 5.313661 35 1 0 -2.220431 8.942556 4.126738 36 1 0 -2.753932 7.027367 8.941880 37 1 0 -1.006082 6.846875 10.484572 38 1 0 0.661340 5.844214 11.989709 39 1 0 3.168035 4.938932 8.615854 40 1 0 1.476392 5.924433 7.102382 41 1 0 1.956652 8.728637 2.413353 42 1 0 0.456207 10.978466 -0.913360 43 1 0 -1.590920 11.560804 0.437842 44 1 0 -0.943682 11.046078 4.885640 45 1 0 -0.221417 10.056405 6.167726 46 1 0 -0.473954 6.482378 3.610617 47 1 0 -2.250575 6.482293 3.596844 48 1 0 -1.354433 7.413686 2.384652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886441 0.000000 3 F 8.726436 5.419546 0.000000 4 O 4.656055 4.243226 4.784644 0.000000 5 N 5.459578 3.888322 5.519190 2.833007 0.000000 6 N 5.960189 5.195671 6.135291 3.098930 1.351924 7 N 7.649172 5.319969 5.424929 4.431786 2.190402 8 N 2.553792 5.242015 7.434840 2.780609 4.359875 9 N 9.350752 12.650795 13.168991 9.009449 10.095341 10 C 7.239778 5.846937 6.033049 4.034669 2.081782 11 C 6.608345 4.013511 5.061468 3.746350 1.345860 12 C 4.091760 3.024418 5.797196 2.419670 1.445401 13 C 4.033888 2.886150 4.877743 1.402122 2.487123 14 C 2.847315 2.997616 5.891644 2.439631 3.844847 15 C 3.720383 3.815149 5.636180 2.944706 5.042367 16 C 1.735117 4.209535 7.182102 2.950094 4.268568 17 C 1.718878 6.304894 9.546346 4.999045 5.921728 18 C 2.540448 6.319901 8.804317 4.095522 5.323803 19 C 8.194160 11.537923 12.271680 7.979244 9.101633 20 C 3.987052 7.603531 9.503067 4.766117 6.015221 21 C 4.706205 8.672671 10.838131 6.074581 6.981165 22 C 6.080256 9.898007 11.634361 6.957556 7.881562 23 C 6.762719 10.174955 11.228948 6.763104 7.935271 24 C 6.292408 9.285163 9.945527 5.617221 7.098149 25 C 4.975428 7.970394 9.011726 4.487536 6.090163 26 C 5.259646 2.375616 3.621336 2.354911 2.986431 27 C 6.427758 3.624193 2.346234 2.640919 3.600635 28 C 7.597040 4.077289 1.342263 4.025415 4.604495 29 C 7.835336 3.615371 2.349358 4.938396 5.082533 30 C 6.912103 2.342801 3.606434 4.791333 4.665546 31 C 5.588149 1.356026 4.063822 3.681326 3.656116 32 H 8.031864 6.921925 6.678308 4.766125 3.123132 33 H 6.782246 3.395139 4.818327 4.214658 2.134648 34 H 4.155582 4.786568 5.732840 0.972481 3.190485 35 H 2.843412 2.271469 6.225963 3.355772 4.121949 36 H 2.455862 7.214261 10.624908 6.061844 6.846706 37 H 4.433983 8.670257 11.353887 6.571981 7.222979 38 H 6.780583 10.751068 12.671902 7.974081 8.718182 39 H 7.115262 9.735194 9.797399 5.807175 7.434042 40 H 4.912885 7.366743 8.021944 3.651012 5.615955 41 H 6.573619 4.512091 2.588929 2.240884 3.710296 42 H 8.869799 4.502198 2.592353 5.981276 6.044397 43 H 7.347677 2.554065 4.505233 5.760736 5.401243 44 H 4.135017 2.330419 6.127832 3.358910 2.077027 45 H 3.528574 3.861679 6.737913 2.719145 2.041217 46 H 4.214376 4.655943 5.523098 2.601614 5.155419 47 H 3.473391 4.392239 6.613750 3.931062 5.953215 48 H 4.613675 3.484763 4.916312 3.335417 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441899 6.403697 0.000000 9 N 9.104595 11.182958 7.626754 0.000000 10 C 1.319754 1.359458 5.723275 9.871210 0.000000 11 C 2.204434 1.319379 5.634077 11.260395 2.086134 12 C 2.432265 3.600478 3.344649 9.971329 3.469395 13 C 3.305751 4.368203 2.961318 9.982328 4.271643 14 C 4.623517 5.865011 2.476136 10.041746 5.719109 15 C 5.743371 6.869833 3.183140 10.375427 6.752342 16 C 4.730928 6.420710 1.301997 8.886632 5.989534 17 C 6.040665 8.046863 2.304972 7.760688 7.359136 18 C 5.239389 7.352393 1.379460 6.863596 6.542353 19 C 8.177868 10.315144 6.484465 1.159420 9.030596 20 C 5.602648 7.831906 2.463179 5.388914 6.823815 21 C 6.480163 8.736988 3.725848 4.831306 7.663624 22 C 7.191504 9.445695 4.870807 3.508374 8.264862 23 C 7.127251 9.330806 5.081007 2.595464 8.101664 24 C 6.334701 8.484093 4.247697 3.511230 7.305527 25 C 5.522262 7.695740 2.868432 4.834147 6.626573 26 C 4.020036 4.286149 4.427755 11.329753 4.613297 27 C 4.367117 4.326209 5.198904 11.513063 4.689725 28 C 5.435669 4.868490 6.550227 12.830408 5.513514 29 C 6.128831 5.347092 7.216634 13.909511 6.199070 30 C 5.887591 5.310813 6.686545 13.767531 6.141218 31 C 4.901421 4.801116 5.354351 12.542161 5.398290 32 H 2.098379 2.150394 6.350533 9.574761 1.080539 33 H 3.232474 2.146915 6.115715 12.202483 3.146022 34 H 3.212663 4.941453 1.960334 8.143981 4.318783 35 H 5.104887 6.114228 3.317386 10.935163 6.144796 36 H 6.909221 8.944487 3.347115 7.715649 8.217036 37 H 6.837712 9.056113 4.064110 5.635125 8.049777 38 H 8.006705 10.246933 5.828343 3.487885 9.050284 39 H 6.605275 8.632721 4.888554 3.493143 7.450572 40 H 5.141994 7.194520 2.523621 5.648772 6.215559 41 H 4.151486 4.379220 4.951125 10.715937 4.479029 42 H 7.066560 6.056234 8.291734 14.913590 7.010151 43 H 6.685154 5.999054 7.442731 14.673246 6.918132 44 H 3.256685 3.977596 4.043238 10.887888 4.123885 45 H 2.505035 4.191721 2.731802 9.124696 3.742361 46 H 5.631650 6.881627 3.003826 9.653052 6.619996 47 H 6.647485 7.870051 3.484809 10.568181 7.721686 48 H 6.080331 6.861183 4.186361 11.334220 6.941871 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336637 1.553673 0.000000 14 C 4.762018 2.550964 1.564250 0.000000 15 C 5.833521 3.921583 2.559087 1.535410 0.000000 16 C 5.437225 2.966179 2.521809 1.506226 2.487759 17 C 7.211972 4.770216 4.811726 3.916947 4.686611 18 C 6.651807 4.352369 4.260636 3.669834 4.361317 19 C 10.305178 8.899078 8.902501 8.914168 9.277634 20 C 7.349506 5.317510 5.267859 4.932937 5.495874 21 C 8.317134 6.335218 6.496789 6.138650 6.788378 22 C 9.185933 7.409314 7.560843 7.335601 7.902875 23 C 9.189416 7.607934 7.598941 7.531716 7.942841 24 C 8.321141 6.784885 6.581418 6.591864 6.877749 25 C 7.358445 5.597846 5.332407 5.232015 5.567026 26 C 3.216630 2.511577 1.526218 2.538023 3.006116 27 C 3.580969 3.564154 2.532108 3.629926 3.685467 28 C 4.220057 4.699078 3.806069 4.780681 4.691501 29 C 4.542578 5.060200 4.349725 5.134365 5.134214 30 C 4.255312 4.381180 3.848755 4.428265 4.667738 31 C 3.599584 3.107406 2.563103 3.124960 3.631354 32 H 3.129124 4.455196 5.201340 6.626727 7.605995 33 H 1.080602 2.859968 3.521831 4.816885 5.830568 34 H 4.312302 2.637337 1.925016 2.510562 3.102120 35 H 4.890789 2.755438 2.167090 1.092521 2.155598 36 H 8.137376 5.728422 5.870728 4.953822 5.686768 37 H 8.555249 6.479460 6.781956 6.302905 7.068887 38 H 10.013950 8.261042 8.516917 8.265693 8.884572 39 H 8.574074 7.250955 6.928470 7.068254 7.214778 40 H 6.824513 5.132183 4.629163 4.609165 4.786281 41 H 3.866304 3.800733 2.722469 3.871712 3.835248 42 H 5.366230 6.104455 5.432529 6.186613 6.103312 43 H 4.921713 5.064268 4.697786 5.102229 5.381328 44 H 2.748687 1.090822 2.189077 2.815701 4.233316 45 H 3.312150 1.090551 2.180854 2.756629 4.192757 46 H 5.999143 4.214099 2.776114 2.167618 1.091814 47 H 6.795989 4.718348 3.511372 2.173252 1.092585 48 H 5.799677 4.243673 2.823012 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736593 6.614947 5.704187 0.000000 20 C 3.596193 2.537573 1.474788 4.229500 0.000000 21 C 4.717046 3.035903 2.503714 3.720471 1.399704 22 C 5.972915 4.412308 3.775663 2.453975 2.420679 23 C 6.317340 5.203702 4.268155 1.436046 2.793456 24 C 5.537447 4.938047 3.764285 2.455227 2.420246 25 C 4.154599 3.755564 2.486373 3.722111 1.399242 26 C 3.866636 6.242939 5.753668 10.278347 6.758719 27 C 4.884784 7.246047 6.565731 10.526879 7.380045 28 C 6.140778 8.539156 7.919688 11.864999 8.761955 29 C 6.585649 8.989622 8.556585 12.904617 9.549838 30 C 5.872363 8.207761 7.956099 12.711707 9.085130 31 C 4.525011 6.841373 6.597613 11.465434 7.750609 32 H 6.780061 7.966984 7.062604 8.829046 7.132853 33 H 5.700977 7.616090 7.188856 11.217085 8.037720 34 H 2.481469 4.224687 3.204930 7.087604 3.796207 35 H 2.119681 4.264083 4.328118 9.794126 5.699112 36 H 3.490837 1.079674 2.207518 6.609669 2.938112 37 H 4.822420 2.754800 2.728487 4.585926 2.160050 38 H 6.860750 5.079417 4.649797 2.673081 3.404079 39 H 6.179346 5.874710 4.633345 2.675294 3.403525 40 H 3.775079 4.020380 2.684439 4.596280 2.149502 41 H 4.907960 7.152629 6.297688 9.772844 6.925325 42 H 7.651337 10.057703 9.634833 13.924556 10.622268 43 H 6.514102 8.762512 8.651960 13.599475 9.855858 44 H 3.363583 5.099464 4.955967 9.799460 6.064704 45 H 2.570056 3.919318 3.501413 8.039236 4.420361 46 H 2.772231 4.812525 4.207008 8.592387 5.106198 47 H 2.698702 4.503837 4.416066 9.461397 5.608331 48 H 3.440160 5.718012 5.414210 10.252394 6.540135 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012326 9.052153 9.014325 7.922938 6.718124 27 C 8.692153 9.598397 9.362304 8.159020 7.080258 28 C 10.075383 10.982285 10.724417 9.501513 8.446422 29 C 10.825153 11.831709 11.701250 10.534206 9.397807 30 C 10.295010 11.401546 11.433211 10.360126 9.134947 31 C 8.937167 10.067621 10.158354 9.135145 7.878169 32 H 7.880316 8.312010 8.045001 7.305264 6.819354 33 H 9.037161 9.991940 10.050035 9.160566 8.115510 34 H 5.110747 5.994704 5.835193 4.726578 3.549376 35 H 6.792850 8.061732 8.388442 7.536656 6.163748 36 H 2.942327 4.260794 5.270690 5.277378 4.277878 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155579 3.405554 3.871896 39 H 3.871038 3.405688 2.155061 1.084010 2.148113 40 H 3.393801 3.871540 3.392017 2.143658 1.083586 41 H 8.256317 9.047685 8.679546 7.423677 6.446611 42 H 11.903507 12.899111 12.741077 11.554625 10.439835 43 H 11.018193 12.176883 12.292368 11.266033 10.008228 44 H 7.000124 8.154175 8.478685 7.726731 6.501413 45 H 5.336867 6.428468 6.730348 6.030497 4.854722 46 H 6.465622 7.451447 7.321044 6.159150 4.928337 47 H 6.815413 7.970562 8.111163 7.135691 5.820622 48 H 7.845772 8.947523 8.940216 7.825703 6.543639 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384112 32 H 5.588952 5.528923 6.322375 7.096188 7.144090 33 H 3.023824 3.480682 3.855758 3.864065 3.446770 34 H 3.197691 3.607135 4.991971 5.875994 5.636102 35 H 2.754824 4.036845 4.995661 5.051041 4.095084 36 H 7.296105 8.320885 9.608741 10.028326 9.201680 37 H 8.305312 9.125410 10.493559 11.128378 10.474040 38 H 10.022504 10.613292 11.997780 12.816804 12.340961 39 H 8.154253 8.206764 9.497257 10.623182 10.590202 40 H 5.914917 6.162789 7.507628 8.508322 8.336458 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146330 1.083171 2.163019 43 H 3.409395 3.869070 3.378801 2.163071 1.083478 44 H 2.742128 3.978645 4.912123 4.969503 4.043582 45 H 3.460850 4.470142 5.690293 6.118076 5.425896 46 H 3.332970 3.680908 4.777387 5.484331 5.256272 47 H 4.013247 4.746114 5.673327 5.998716 5.435557 48 H 2.670731 3.206772 3.962167 4.280361 3.887646 31 32 33 34 35 31 C 0.000000 32 H 6.439333 0.000000 33 H 2.994026 4.160185 0.000000 34 H 4.436747 4.953809 4.880536 0.000000 35 H 2.819292 7.125997 4.743050 3.509943 0.000000 36 H 7.838007 8.775875 8.548806 5.263608 5.209430 37 H 9.094851 8.332864 9.212043 5.639303 6.803571 38 H 10.992847 9.053508 10.825990 7.014385 8.929201 39 H 9.440678 7.361063 9.436549 5.011200 8.075687 40 H 7.137039 6.476365 7.538089 2.776216 5.624057 41 H 3.366582 5.174903 4.046786 3.163920 4.519897 42 H 3.386850 7.860286 4.626224 6.928847 6.059036 43 H 2.134961 7.939501 3.984747 6.557968 4.567217 44 H 2.809863 5.157838 2.720546 3.624599 2.575038 45 H 4.109249 4.588657 3.807000 2.528576 3.066325 46 H 4.263265 7.366518 6.151123 2.671094 3.060888 47 H 4.439935 8.572597 6.761852 3.919019 2.516861 48 H 3.085734 7.837837 5.633267 3.762638 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338260 0.000000 38 H 4.727916 2.459890 0.000000 39 H 6.287889 4.955361 4.299530 0.000000 40 H 4.742980 4.295670 4.955473 2.474563 0.000000 41 H 8.228340 8.801329 10.084856 7.368876 5.484634 42 H 11.092427 12.211519 13.888550 11.603271 9.530800 43 H 9.706870 11.113054 13.084254 11.548884 9.251659 44 H 5.990002 6.998945 8.950043 8.253359 6.082923 45 H 4.825416 5.436170 7.239979 6.608347 4.563917 46 H 5.823888 6.904149 8.479701 6.379554 4.038264 47 H 5.396284 7.008743 8.906546 7.545445 5.146871 48 H 6.716031 8.127197 9.938999 8.087336 5.699862 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950665 2.521030 0.000000 44 H 4.460345 5.965959 4.524022 0.000000 45 H 4.538972 7.172946 6.080323 1.773376 0.000000 46 H 3.519512 6.445648 6.091349 4.761689 4.401846 47 H 4.914007 6.919840 6.017119 4.919054 4.847803 48 H 3.562752 5.182949 4.587438 4.429213 4.751772 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327638 0.0729496 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5804475755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5379967791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000096 0.000058 -0.000063 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 8.22D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3493 3409. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2933 902. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 0.000000264 0.000000156 2 9 0.000000221 0.000000949 0.000000870 3 9 -0.000000386 0.000000855 0.000000250 4 8 -0.000000290 0.000000566 -0.000000129 5 7 0.000000396 -0.000000302 0.000000652 6 7 0.000000583 -0.000000374 0.000000617 7 7 -0.000000156 -0.000000070 0.000000602 8 7 -0.000000291 0.000000128 -0.000000357 9 7 0.000000000 -0.000002134 -0.000001184 10 6 0.000000438 -0.000000757 0.000000163 11 6 0.000001359 0.000000449 0.000000614 12 6 0.000000526 0.000000041 0.000000024 13 6 0.000000147 -0.000000120 0.000000451 14 6 -0.000000075 0.000000611 0.000000247 15 6 -0.000000553 0.000000568 -0.000000143 16 6 -0.000000068 0.000000219 0.000000355 17 6 -0.000000199 0.000000004 -0.000000232 18 6 0.000000159 -0.000000528 -0.000000664 19 6 -0.000000317 -0.000001755 -0.000000868 20 6 -0.000000406 -0.000000684 -0.000000130 21 6 0.000000157 -0.000001069 -0.000000489 22 6 0.000000311 -0.000001362 -0.000000667 23 6 -0.000000237 -0.000001248 -0.000000966 24 6 -0.000000395 -0.000000996 -0.000000866 25 6 0.000000029 -0.000001048 -0.000000695 26 6 -0.000000433 0.000000908 0.000000033 27 6 -0.000000031 0.000000655 0.000000142 28 6 -0.000000305 0.000001017 -0.000000231 29 6 -0.000000221 0.000001185 0.000000658 30 6 0.000000329 0.000001138 0.000000408 31 6 -0.000000131 0.000001042 0.000000318 32 1 0.000000742 -0.000000706 0.000000478 33 1 0.000000725 0.000000212 0.000001012 34 1 -0.000000084 -0.000000217 0.000000062 35 1 0.000000062 0.000000802 0.000000202 36 1 -0.000000012 -0.000000183 0.000000092 37 1 0.000000076 -0.000000813 -0.000000254 38 1 0.000000167 -0.000001563 -0.000000725 39 1 -0.000000369 -0.000001118 -0.000000922 40 1 -0.000000434 -0.000000466 -0.000000753 41 1 -0.000000115 0.000000364 0.000000008 42 1 -0.000000049 0.000001328 0.000000591 43 1 0.000000102 0.000001358 0.000000941 44 1 0.000000152 0.000000405 0.000000672 45 1 0.000000296 -0.000000121 0.000000453 46 1 -0.000000404 0.000000580 -0.000000328 47 1 -0.000000559 0.000000845 -0.000000285 48 1 -0.000000463 0.000001139 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002134 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000759 RMS 0.000000126 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 DE= -1.60D-09 DEPred=-1.67D-09 R= 9.56D-01 Trust test= 9.56D-01 RLast= 3.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 ITU= -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00215 0.00329 0.00350 0.00455 0.00540 Eigenvalues --- 0.00743 0.00916 0.01055 0.01447 0.01522 Eigenvalues --- 0.01611 0.01669 0.01838 0.01863 0.01910 Eigenvalues --- 0.02032 0.02086 0.02127 0.02134 0.02172 Eigenvalues --- 0.02194 0.02233 0.02250 0.02368 0.02406 Eigenvalues --- 0.02462 0.02506 0.02564 0.02775 0.02886 Eigenvalues --- 0.03366 0.03556 0.03897 0.04456 0.04658 Eigenvalues --- 0.04906 0.05012 0.05234 0.05422 0.05474 Eigenvalues --- 0.05681 0.05967 0.06152 0.06563 0.07352 Eigenvalues --- 0.07903 0.08251 0.08507 0.09164 0.10760 Eigenvalues --- 0.12098 0.12920 0.13282 0.13464 0.13683 Eigenvalues --- 0.14366 0.14657 0.15001 0.15075 0.15252 Eigenvalues --- 0.15578 0.15695 0.15803 0.16209 0.16320 Eigenvalues --- 0.16833 0.18111 0.18832 0.19293 0.19866 Eigenvalues --- 0.20230 0.20465 0.21550 0.21817 0.22055 Eigenvalues --- 0.22405 0.22739 0.23054 0.23426 0.24017 Eigenvalues --- 0.24330 0.24451 0.25230 0.26513 0.28065 Eigenvalues --- 0.28383 0.28901 0.29778 0.30429 0.30872 Eigenvalues --- 0.31143 0.31967 0.33167 0.33695 0.34205 Eigenvalues --- 0.34340 0.34627 0.34785 0.34821 0.35341 Eigenvalues --- 0.35370 0.35475 0.35530 0.35676 0.35770 Eigenvalues --- 0.35911 0.36138 0.36416 0.36691 0.37012 Eigenvalues --- 0.37516 0.38151 0.38599 0.39116 0.41134 Eigenvalues --- 0.41694 0.42308 0.43481 0.44357 0.44941 Eigenvalues --- 0.45583 0.46031 0.47328 0.47711 0.48536 Eigenvalues --- 0.49053 0.49901 0.50388 0.50741 0.51707 Eigenvalues --- 0.52146 0.52693 0.53624 0.54956 0.57730 Eigenvalues --- 0.61267 0.64327 1.25408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 195 194 193 192 191 RFO step: Lambda=-9.72088881D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.56460 0.01785 0.17910 0.11353 0.12491 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 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15626 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 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0.00000 0.00000 0.01722 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12974 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10715 0.00000 -0.00001 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00001 0.00000 0.00000 -0.02554 D106 3.10528 0.00000 0.00000 0.00000 0.00000 3.10528 D107 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.808386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989288 7.925910 6.668451 2 9 0 -2.028048 10.802625 2.837276 3 9 0 2.391034 9.503360 -0.018439 4 8 0 1.075308 8.397793 4.446915 5 7 0 1.120157 11.156044 5.091843 6 7 0 2.129789 10.893229 5.951651 7 7 0 2.734173 12.507209 4.485902 8 7 0 -0.506309 7.357950 6.483820 9 7 0 3.780768 4.283896 11.991861 10 6 0 3.069077 11.727995 5.548349 11 6 0 1.502075 12.113194 4.226198 12 6 0 -0.106716 10.393192 5.136839 13 6 0 -0.065836 9.168225 4.182018 14 6 0 -1.361373 8.310771 4.364329 15 6 0 -1.360473 7.093228 3.428874 16 6 0 -1.492527 7.854233 5.793695 17 6 0 -2.206026 7.240187 8.036233 18 6 0 -0.887198 7.011801 7.763669 19 6 0 2.993718 4.748832 11.278670 20 6 0 0.112505 6.436679 8.682815 21 6 0 -0.104925 6.412592 10.065318 22 6 0 0.834154 5.857619 10.919687 23 6 0 2.016734 5.323066 10.396634 24 6 0 2.249658 5.351344 9.017807 25 6 0 1.301616 5.905124 8.171598 26 6 0 0.050723 9.656783 2.740815 27 6 0 1.176461 9.341425 1.982411 28 6 0 1.295298 9.822020 0.688305 29 6 0 0.327042 10.619297 0.100334 30 6 0 -0.801626 10.940781 0.845915 31 6 0 -0.918366 10.458473 2.138012 32 1 0 4.028795 11.781382 6.041963 33 1 0 0.858200 12.485149 3.442122 34 1 0 0.938896 7.978449 5.313669 35 1 0 -2.220435 8.942566 4.126741 36 1 0 -2.753935 7.027368 8.941883 37 1 0 -1.006080 6.846865 10.484572 38 1 0 0.661352 5.844210 11.989702 39 1 0 3.168041 4.938945 8.615839 40 1 0 1.476386 5.924438 7.102373 41 1 0 1.956656 8.728645 2.413368 42 1 0 0.456212 10.978439 -0.913369 43 1 0 -1.590923 11.560780 0.437823 44 1 0 -0.943683 11.046090 4.885630 45 1 0 -0.221434 10.056416 6.167723 46 1 0 -0.473964 6.482385 3.610618 47 1 0 -2.250585 6.482303 3.596843 48 1 0 -1.354440 7.413698 2.384654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886448 0.000000 3 F 8.726438 5.419546 0.000000 4 O 4.656054 4.243226 4.784642 0.000000 5 N 5.459578 3.888338 5.519192 2.833000 0.000000 6 N 5.960179 5.195686 6.135305 3.098930 1.351924 7 N 7.649172 5.319994 5.424937 4.431778 2.190402 8 N 2.553792 5.242018 7.434834 2.780605 4.359874 9 N 9.350755 12.650794 13.168959 9.009432 10.095321 10 C 7.239770 5.846957 6.033065 4.034665 2.081782 11 C 6.608350 4.013536 5.061465 3.746339 1.345861 12 C 4.091764 3.024424 5.797193 2.419668 1.445402 13 C 4.033890 2.886151 4.877742 1.402122 2.487123 14 C 2.847316 2.997613 5.891645 2.439632 3.844846 15 C 3.720384 3.815137 5.636178 2.944711 5.042366 16 C 1.735117 4.209537 7.182100 2.950093 4.268567 17 C 1.718879 6.304902 9.546343 4.999041 5.921728 18 C 2.540449 6.319908 8.804310 4.095517 5.323802 19 C 8.194163 11.537923 12.271652 7.979229 9.101616 20 C 3.987053 7.603537 9.503055 4.766110 6.015218 21 C 4.706207 8.672680 10.838119 6.074572 6.981161 22 C 6.080259 9.898013 11.634342 6.957544 7.881552 23 C 6.762721 10.174955 11.228923 6.763090 7.935255 24 C 6.292410 9.285160 9.945500 5.617206 7.098133 25 C 4.975428 7.970393 9.011706 4.487525 6.090154 26 C 5.259650 2.375615 3.621336 2.354911 2.986437 27 C 6.427761 3.624193 2.346234 2.640918 3.600636 28 C 7.597042 4.077289 1.342263 4.025415 4.604502 29 C 7.835339 3.615372 2.349358 4.938395 5.082548 30 C 6.912109 2.342802 3.606434 4.791333 4.665565 31 C 5.588155 1.356026 4.063822 3.681327 3.656131 32 H 8.031852 6.921946 6.678332 4.766125 3.123132 33 H 6.782258 3.395167 4.818311 4.214644 2.134648 34 H 4.155578 4.786570 5.732838 0.972481 3.190481 35 H 2.843416 2.271465 6.225966 3.355772 4.121948 36 H 2.455862 7.214270 10.624905 6.061840 6.846704 37 H 4.433986 8.670270 11.353880 6.571975 7.222979 38 H 6.780587 10.751077 12.671884 7.974070 8.718173 39 H 7.115264 9.735187 9.797366 5.807159 7.434022 40 H 4.912884 7.366737 8.021922 3.651001 5.615944 41 H 6.573621 4.512091 2.588929 2.240882 3.710287 42 H 8.869802 4.502199 2.592352 5.981275 6.044414 43 H 7.347682 2.554066 4.505233 5.760736 5.401265 44 H 4.135030 2.330425 6.127826 3.358909 2.077028 45 H 3.528569 3.861679 6.737912 2.719145 2.041216 46 H 4.214375 4.655932 5.523094 2.601619 5.155418 47 H 3.473393 4.392225 6.613749 3.931067 5.953216 48 H 4.613676 3.484744 4.916311 3.335421 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441893 6.403692 0.000000 9 N 9.104567 11.182918 7.626752 0.000000 10 C 1.319753 1.359458 5.723267 9.871168 0.000000 11 C 2.204434 1.319379 5.634076 11.260367 2.086134 12 C 2.432265 3.600478 3.344656 9.971326 3.469395 13 C 3.305754 4.368205 2.961318 9.982318 4.271646 14 C 4.623515 5.865013 2.476134 10.041741 5.719109 15 C 5.743374 6.869835 3.183138 10.375425 6.752344 16 C 4.730922 6.420709 1.301997 8.886631 5.989529 17 C 6.040653 8.046859 2.304972 7.760692 7.359124 18 C 5.239380 7.352387 1.379460 6.863598 6.542342 19 C 8.177842 10.315109 6.484464 1.159420 9.030558 20 C 5.602636 7.831894 2.463179 5.388915 6.823798 21 C 6.480147 8.736974 3.725848 4.831306 7.663603 22 C 7.191482 9.445672 4.870807 3.508374 8.264833 23 C 7.127227 9.330776 5.081005 2.595465 8.101630 24 C 6.334679 8.484063 4.247695 3.511230 7.305495 25 C 5.522248 7.695720 2.868430 4.834147 6.626551 26 C 4.020048 4.286160 4.427754 11.329740 4.613310 27 C 4.367127 4.326214 5.198900 11.513040 4.689736 28 C 5.435686 4.868506 6.550223 12.830384 5.513534 29 C 6.128854 5.347121 7.216630 13.909491 6.199099 30 C 5.887615 5.310846 6.686544 13.767519 6.141248 31 C 4.901439 4.801140 5.354351 12.542152 5.398312 32 H 2.098379 2.150394 6.350524 9.574711 1.080539 33 H 3.232474 2.146914 6.115716 12.202458 3.146021 34 H 3.212661 4.941446 1.960330 8.143967 4.318777 35 H 5.104883 6.114231 3.317387 10.935161 6.144796 36 H 6.909206 8.944482 3.347115 7.715656 8.217021 37 H 6.837697 9.056105 4.064111 5.635125 8.049760 38 H 8.006682 10.246910 5.828343 3.487885 9.050254 39 H 6.605252 8.632684 4.888552 3.493143 7.450536 40 H 5.141982 7.194500 2.523618 5.648774 6.215540 41 H 4.151488 4.379210 4.951120 10.715909 4.479027 42 H 7.066585 6.056267 8.291730 14.913568 7.010185 43 H 6.685179 5.999094 7.442730 14.673237 6.918166 44 H 3.256685 3.977597 4.043251 10.887893 4.123885 45 H 2.505033 4.191721 2.731810 9.124701 3.742360 46 H 5.631652 6.881626 3.003822 9.653047 6.619997 47 H 6.647486 7.870053 3.484809 10.568185 7.721688 48 H 6.080334 6.861185 4.186358 11.334215 6.941875 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336636 1.553672 0.000000 14 C 4.762021 2.550963 1.564251 0.000000 15 C 5.833521 3.921582 2.559086 1.535411 0.000000 16 C 5.437227 2.966183 2.521809 1.506225 2.487759 17 C 7.211975 4.770223 4.811727 3.916947 4.686610 18 C 6.651807 4.352378 4.260637 3.669834 4.361315 19 C 10.305153 8.899077 8.902492 8.914165 9.277633 20 C 7.349501 5.317518 5.267858 4.932936 5.495873 21 C 8.317129 6.335226 6.496788 6.138650 6.788376 22 C 9.185921 7.409318 7.560839 7.335599 7.902873 23 C 9.189395 7.607934 7.598934 7.531712 7.942838 24 C 8.321118 6.784883 6.581409 6.591859 6.877745 25 C 7.358431 5.597849 5.332401 5.232011 5.567022 26 C 3.216636 2.511577 1.526218 2.538023 3.006113 27 C 3.580965 3.564151 2.532108 3.629928 3.685468 28 C 4.220062 4.699078 3.806069 4.780682 4.691497 29 C 4.542597 5.060203 4.349725 5.134364 5.134204 30 C 4.255339 4.381185 3.848757 4.428263 4.667725 31 C 3.599605 3.107410 2.563105 3.124959 3.631344 32 H 3.129124 4.455197 5.201345 6.626727 7.606000 33 H 1.080602 2.859968 3.521828 4.816887 5.830566 34 H 4.312294 2.637339 1.925016 2.510562 3.102123 35 H 4.890793 2.755434 2.167089 1.092521 2.155598 36 H 8.137379 5.728428 5.870728 4.953822 5.686769 37 H 8.555250 6.479470 6.781958 6.302906 7.068887 38 H 10.013939 8.261047 8.516913 8.265691 8.884571 39 H 8.574045 7.250951 6.928459 7.068248 7.214775 40 H 6.824496 5.132183 4.629155 4.609159 4.786276 41 H 3.866287 3.800726 2.722468 3.871716 3.835256 42 H 5.366251 6.104459 5.432529 6.186611 6.103300 43 H 4.921746 5.064275 4.697787 5.102225 5.381311 44 H 2.748690 1.090823 2.189077 2.815704 4.233317 45 H 3.312151 1.090551 2.180853 2.756623 4.192754 46 H 5.999140 4.214098 2.776113 2.167618 1.091814 47 H 6.795990 4.718348 3.511372 2.173253 1.092585 48 H 5.799675 4.243668 2.823010 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614951 5.704189 0.000000 20 C 3.596193 2.537574 1.474789 4.229501 0.000000 21 C 4.717047 3.035906 2.503715 3.720472 1.399704 22 C 5.972915 4.412312 3.775664 2.453975 2.420679 23 C 6.317339 5.203705 4.268155 1.436047 2.793456 24 C 5.537445 4.938050 3.764285 2.455228 2.420246 25 C 4.154598 3.755566 2.486373 3.722112 1.399242 26 C 3.866637 6.242941 5.753668 10.278335 6.758717 27 C 4.884784 7.246046 6.565728 10.526859 7.380038 28 C 6.140778 8.539156 7.919684 11.864978 8.761947 29 C 6.585649 8.989623 8.556583 12.904601 9.549833 30 C 5.872363 8.207766 7.956101 12.711697 9.085130 31 C 4.525013 6.841378 6.597616 11.465427 7.750611 32 H 6.780054 7.966967 7.062589 8.829000 7.132831 33 H 5.700982 7.616099 7.188861 11.217064 8.037719 34 H 2.481466 4.224681 3.204923 7.087592 3.796199 35 H 2.119682 4.264086 4.328119 9.794125 5.699113 36 H 3.490837 1.079674 2.207518 6.609676 2.938113 37 H 4.822422 2.754802 2.728488 4.585926 2.160050 38 H 6.860750 5.079422 4.649799 2.673079 3.404079 39 H 6.179344 5.874713 4.633345 2.675294 3.403526 40 H 3.775076 4.020380 2.684437 4.596281 2.149502 41 H 4.907960 7.152626 6.297681 9.772819 6.925314 42 H 7.651336 10.057704 9.634830 13.924537 10.622262 43 H 6.514102 8.762517 8.651962 13.599467 9.855860 44 H 3.363593 5.099481 4.955985 9.799466 6.064719 45 H 2.570055 3.919321 3.501423 8.039242 4.420373 46 H 2.772230 4.812522 4.207003 8.592383 5.106193 47 H 2.698704 4.503839 4.416066 9.461401 5.608332 48 H 3.440160 5.718012 5.414208 10.252390 6.540132 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012325 9.052147 9.014315 7.922926 6.718116 27 C 8.692145 9.598384 9.362286 8.159001 7.080244 28 C 10.075376 10.982272 10.724398 9.501492 8.446406 29 C 10.825150 11.831701 11.701236 10.534188 9.397794 30 C 10.295013 11.401544 11.433202 10.360114 9.134939 31 C 8.937171 10.067621 10.158349 9.135136 7.878164 32 H 7.880288 8.311973 8.044960 7.305228 6.819330 33 H 9.037161 9.991933 10.050018 9.160545 8.115497 34 H 5.110738 5.994692 5.835180 4.726565 3.549366 35 H 6.792852 8.061732 8.388440 7.536652 6.163746 36 H 2.942330 4.260799 5.270695 5.277382 4.277881 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256305 9.047667 8.679523 7.423654 6.446593 42 H 11.903503 12.899103 12.741061 11.554605 10.439820 43 H 11.018198 12.176884 12.292362 11.266023 10.008221 44 H 7.000142 8.154188 8.478693 7.726735 6.501422 45 H 5.336878 6.428477 6.730355 6.030503 4.854731 46 H 6.465617 7.451442 7.321039 6.159144 4.928331 47 H 6.815416 7.970565 8.111166 7.135693 5.820623 48 H 7.845770 8.947520 8.940211 7.825698 6.543634 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721585 2.393541 1.384112 32 H 5.588968 5.528939 6.322402 7.096223 7.144123 33 H 3.023823 3.480667 3.855751 3.864075 3.446794 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754824 4.036848 4.995664 5.051042 4.095083 36 H 7.296107 8.320884 9.608741 10.028328 9.201685 37 H 8.305315 9.125407 10.493557 11.128381 10.474047 38 H 10.022500 10.613280 11.997768 12.816798 12.340962 39 H 8.154237 8.206740 9.497230 10.623159 10.590185 40 H 5.914906 6.162772 7.507610 8.508305 8.336445 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742125 3.978639 4.912120 4.969503 4.043584 45 H 3.460850 4.470141 5.690293 6.118078 5.425899 46 H 3.332965 3.680906 4.777380 5.484319 5.256258 47 H 4.013244 4.746115 5.673322 5.998705 5.435542 48 H 2.670723 3.206772 3.962161 4.280346 3.887626 31 32 33 34 35 31 C 0.000000 32 H 6.439357 0.000000 33 H 2.994045 4.160185 0.000000 34 H 4.436748 4.953805 4.880527 0.000000 35 H 2.819291 7.125997 4.743058 3.509942 0.000000 36 H 7.838013 8.775854 8.548816 5.263601 5.209433 37 H 9.094859 8.332838 9.212051 5.639296 6.803575 38 H 10.992849 9.053468 10.825985 7.014373 8.929203 39 H 9.440665 7.361024 9.436520 5.011187 8.075683 40 H 7.137030 6.476346 7.538072 2.776206 5.624053 41 H 3.366582 5.174907 4.046759 3.163918 4.519901 42 H 3.386850 7.860325 4.626237 6.928847 6.059037 43 H 2.134960 7.939539 3.984780 6.557968 4.567214 44 H 2.809865 5.157838 2.720550 3.624602 2.575038 45 H 4.109250 4.588656 3.807001 2.528581 3.066313 46 H 4.263254 7.366522 6.151116 2.671097 3.060887 47 H 4.439924 8.572600 6.761852 3.919023 2.516862 48 H 3.085717 7.837844 5.633261 3.762640 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338262 0.000000 38 H 4.727922 2.459891 0.000000 39 H 6.287894 4.955361 4.299529 0.000000 40 H 4.742981 4.295670 4.955472 2.474565 0.000000 41 H 8.228337 8.801320 10.084838 7.368849 5.484616 42 H 11.092429 12.211521 13.888543 11.603245 9.530781 43 H 9.706876 11.113064 13.084259 11.548869 9.251646 44 H 5.990019 6.998966 8.950058 8.253360 6.082927 45 H 4.825417 5.436181 7.239988 6.608352 4.563924 46 H 5.823886 6.904146 8.479696 6.379549 4.038257 47 H 5.396287 7.008746 8.906550 7.545448 5.146870 48 H 6.716032 8.127197 9.938997 8.087330 5.699855 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460336 5.965959 4.524026 0.000000 45 H 4.538969 7.172949 6.080326 1.773376 0.000000 46 H 3.519518 6.445633 6.091331 4.761690 4.401846 47 H 4.914016 6.919826 6.017099 4.919057 4.847800 48 H 3.562761 5.182932 4.587413 4.429207 4.751766 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729498 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5804327965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5379820187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3673 3583. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2266 855. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000022 0.000000276 0.000000238 2 9 0.000000166 0.000001025 0.000000700 3 9 -0.000000312 0.000000831 0.000000045 4 8 -0.000000091 0.000000062 -0.000000138 5 7 0.000000449 -0.000000071 0.000000525 6 7 0.000000513 -0.000000548 0.000000334 7 7 0.000000535 -0.000000280 0.000000744 8 7 0.000000040 -0.000000140 -0.000000074 9 7 -0.000000075 -0.000002123 -0.000001100 10 6 0.000000598 -0.000000389 0.000000459 11 6 0.000000540 0.000000164 0.000000681 12 6 0.000000259 0.000000248 0.000000531 13 6 -0.000000026 0.000000289 0.000000107 14 6 -0.000000118 0.000000534 -0.000000080 15 6 -0.000000415 0.000000746 -0.000000180 16 6 -0.000000141 0.000000283 -0.000000026 17 6 0.000000015 -0.000000178 -0.000000068 18 6 -0.000000100 -0.000000144 -0.000000258 19 6 -0.000000292 -0.000001669 -0.000001263 20 6 -0.000000103 -0.000000669 -0.000000558 21 6 -0.000000018 -0.000000905 -0.000000396 22 6 -0.000000013 -0.000001308 -0.000000606 23 6 -0.000000050 -0.000001460 -0.000000902 24 6 -0.000000176 -0.000001191 -0.000000676 25 6 -0.000000303 -0.000000708 -0.000000737 26 6 0.000000037 0.000000655 0.000000191 27 6 -0.000000253 0.000000626 0.000000088 28 6 -0.000000093 0.000000897 0.000000248 29 6 -0.000000094 0.000001209 0.000000501 30 6 -0.000000065 0.000001226 0.000000726 31 6 0.000000020 0.000000968 0.000000449 32 1 0.000000607 -0.000000817 0.000000380 33 1 0.000000497 0.000000367 0.000000853 34 1 -0.000000142 -0.000000101 -0.000000122 35 1 -0.000000015 0.000000753 0.000000348 36 1 0.000000032 -0.000000230 -0.000000087 37 1 0.000000145 -0.000000872 -0.000000258 38 1 0.000000087 -0.000001478 -0.000000615 39 1 -0.000000392 -0.000001220 -0.000001054 40 1 -0.000000330 -0.000000569 -0.000000678 41 1 -0.000000223 0.000000355 -0.000000103 42 1 -0.000000111 0.000001405 0.000000499 43 1 0.000000131 0.000001453 0.000000861 44 1 0.000000438 0.000000308 0.000000668 45 1 0.000000328 0.000000003 0.000000487 46 1 -0.000000503 0.000000530 -0.000000420 47 1 -0.000000495 0.000000882 -0.000000215 48 1 -0.000000465 0.000000973 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000189 RMS 0.000000052 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 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 DE= 7.37D-11 DEPred=-1.81D-11 R=-4.07D+00 Trust test=-4.07D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00108 0.00267 0.00339 0.00448 Eigenvalues --- 0.00552 0.00822 0.00880 0.01001 0.01193 Eigenvalues --- 0.01523 0.01649 0.01801 0.01871 0.01901 Eigenvalues --- 0.02005 0.02031 0.02079 0.02115 0.02150 Eigenvalues --- 0.02189 0.02220 0.02245 0.02291 0.02397 Eigenvalues --- 0.02410 0.02472 0.02505 0.02703 0.02777 Eigenvalues --- 0.03033 0.03289 0.03912 0.04117 0.04297 Eigenvalues --- 0.04357 0.04720 0.04942 0.05110 0.05397 Eigenvalues --- 0.05523 0.05652 0.06215 0.06671 0.06963 Eigenvalues --- 0.07452 0.07669 0.08268 0.08830 0.11016 Eigenvalues --- 0.11705 0.12444 0.12992 0.13296 0.13998 Eigenvalues --- 0.14110 0.14518 0.14898 0.15128 0.15374 Eigenvalues --- 0.15528 0.15640 0.15749 0.16178 0.16395 Eigenvalues --- 0.16535 0.17361 0.17461 0.18672 0.19714 Eigenvalues --- 0.19919 0.20399 0.20984 0.21177 0.21698 Eigenvalues --- 0.22339 0.22436 0.22831 0.23021 0.23501 Eigenvalues --- 0.24067 0.24315 0.24645 0.26062 0.27037 Eigenvalues --- 0.27478 0.28985 0.29063 0.30101 0.30769 Eigenvalues --- 0.31728 0.32432 0.32737 0.33242 0.33904 Eigenvalues --- 0.34211 0.34517 0.34634 0.34823 0.34879 Eigenvalues --- 0.35214 0.35373 0.35486 0.35632 0.35680 Eigenvalues --- 0.35893 0.35904 0.36330 0.36840 0.37507 Eigenvalues --- 0.37702 0.37927 0.38349 0.39483 0.39930 Eigenvalues --- 0.41203 0.42354 0.43013 0.43164 0.44629 Eigenvalues --- 0.45341 0.46058 0.46410 0.47171 0.47857 Eigenvalues --- 0.48359 0.48645 0.49458 0.50878 0.51164 Eigenvalues --- 0.51673 0.52706 0.53720 0.54928 0.58955 Eigenvalues --- 0.61191 0.64515 1.29309 Eigenvalue 1 is 9.07D-09 Eigenvector: D65 D67 D63 D66 D68 1 0.36185 0.32387 0.31856 0.26053 0.22255 D17 D64 D18 D19 D12 1 -0.21957 0.21725 -0.20383 -0.18391 0.14758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 196 195 194 193 192 RFO step: Lambda=-1.89545247D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.60342 0.35930 0.00709 0.12411 -0.09393 Iteration 1 RMS(Cart)= 0.00022505 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 3.27890 0.00000 0.00000 0.00001 0.00001 3.27890 R2 3.24821 0.00000 0.00000 0.00002 0.00002 3.24823 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 -0.00001 -0.00001 2.53650 R5 2.64963 0.00000 0.00000 0.00002 0.00002 2.64965 R6 1.83772 0.00000 0.00000 0.00002 0.00002 1.83774 R7 2.55477 0.00000 0.00000 -0.00002 -0.00002 2.55475 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00001 0.00001 2.73143 R10 2.49397 0.00000 0.00000 0.00002 0.00002 2.49399 R11 2.56900 0.00000 0.00000 -0.00002 -0.00002 2.56898 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46042 0.00000 0.00000 0.00002 0.00002 2.46044 R14 2.60680 0.00000 0.00000 -0.00003 -0.00003 2.60677 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 -0.00002 -0.00002 2.04191 R17 2.04204 0.00000 0.00000 0.00001 0.00001 2.04205 R18 2.93601 0.00000 0.00000 0.00002 0.00002 2.93603 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00001 0.00001 2.06085 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00001 0.00001 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00002 0.00002 2.06470 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 -0.00001 -0.00001 2.58122 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00002 0.00002 2.71375 R33 2.64506 0.00000 0.00000 0.00002 0.00002 2.64507 R34 2.64418 0.00000 0.00000 -0.00001 -0.00001 2.64418 R35 2.61835 0.00000 0.00000 0.00001 0.00001 2.61836 R36 2.04967 0.00000 0.00000 0.00001 0.00001 2.04969 R37 2.64415 0.00000 0.00000 -0.00001 -0.00001 2.64414 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 -0.00002 -0.00002 2.64304 R40 2.61952 0.00000 0.00000 0.00001 0.00001 2.61954 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00001 0.00001 2.04769 R43 2.63338 0.00000 0.00000 -0.00001 -0.00001 2.63337 R44 2.63562 0.00000 0.00000 0.00001 0.00001 2.63563 R45 2.61835 0.00000 0.00000 0.00001 0.00001 2.61836 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00001 0.00001 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56240 0.00000 0.00000 -0.00001 -0.00001 1.56239 A2 1.86624 0.00000 0.00000 0.00002 0.00002 1.86625 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10773 0.00000 0.00000 -0.00001 -0.00001 2.10772 A5 2.26041 0.00000 0.00000 0.00002 0.00002 2.26043 A6 1.78667 0.00000 0.00000 0.00001 0.00001 1.78669 A7 1.78515 0.00000 0.00000 0.00002 0.00002 1.78516 A8 1.95873 0.00000 0.00000 0.00001 0.00001 1.95874 A9 2.01091 0.00000 0.00000 -0.00002 -0.00002 2.01089 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00002 0.00002 2.15019 A12 1.92920 0.00000 0.00000 -0.00001 -0.00001 1.92919 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00004 0.00004 1.90525 A17 1.85636 0.00000 0.00000 -0.00001 -0.00001 1.85635 A18 1.92897 0.00000 0.00000 -0.00001 -0.00001 1.92896 A19 1.91795 0.00000 0.00000 -0.00002 -0.00002 1.91793 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91616 0.00000 0.00000 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-0.00867 0.00000 0.00000 0.00004 0.00004 -0.00863 D124 -3.13969 0.00000 0.00000 -0.00001 -0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001127 0.000006 NO RMS Displacement 0.000225 0.000004 NO Predicted change in Energy=-8.480460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989233 7.926336 6.668550 2 9 0 -2.028168 10.802350 2.837086 3 9 0 2.391212 9.503457 -0.018329 4 8 0 1.075320 8.397765 4.446961 5 7 0 1.120080 11.156075 5.091851 6 7 0 2.129725 10.893259 5.951628 7 7 0 2.733954 12.507501 4.486125 8 7 0 -0.506361 7.357903 6.483815 9 7 0 3.780773 4.283536 11.991577 10 6 0 3.068944 11.728175 5.548448 11 6 0 1.501899 12.113396 4.226349 12 6 0 -0.106764 10.393163 5.136840 13 6 0 -0.065826 9.168194 4.182008 14 6 0 -1.361355 8.310724 4.364293 15 6 0 -1.360339 7.093108 3.428933 16 6 0 -1.492543 7.854289 5.793692 17 6 0 -2.205985 7.240576 8.036335 18 6 0 -0.887220 7.011928 7.763703 19 6 0 2.993734 4.748604 11.278465 20 6 0 0.112462 6.436703 8.682808 21 6 0 -0.104806 6.412765 10.065348 22 6 0 0.834300 5.857724 10.919648 23 6 0 2.016738 5.322955 10.396503 24 6 0 2.249488 5.351061 9.017654 25 6 0 1.301421 5.904904 8.171503 26 6 0 0.050757 9.656741 2.740797 27 6 0 1.176551 9.341457 1.982457 28 6 0 1.295412 9.822035 0.688342 29 6 0 0.327124 10.619223 0.100306 30 6 0 -0.801623 10.940611 0.845815 31 6 0 -0.918382 10.458327 2.137919 32 1 0 4.028649 11.781574 6.042070 33 1 0 0.857978 12.485409 3.442332 34 1 0 0.938880 7.978404 5.313714 35 1 0 -2.220426 8.942476 4.126616 36 1 0 -2.753852 7.027965 8.942056 37 1 0 -1.005811 6.847280 10.484688 38 1 0 0.661633 5.844433 11.989688 39 1 0 3.167769 4.938503 8.615619 40 1 0 1.476063 5.924099 7.102250 41 1 0 1.956813 8.728794 2.413474 42 1 0 0.456334 10.978386 -0.913383 43 1 0 -1.590955 11.560515 0.437655 44 1 0 -0.943792 11.045991 4.885649 45 1 0 -0.221442 10.056355 6.167724 46 1 0 -0.473799 6.482342 3.610780 47 1 0 -2.250429 6.482137 3.596906 48 1 0 -1.354267 7.413501 2.384688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886228 0.000000 3 F 8.726446 5.419543 0.000000 4 O 4.655996 4.243273 4.784657 0.000000 5 N 5.459272 3.888516 5.519137 2.833049 0.000000 6 N 5.959895 5.195836 6.135170 3.098917 1.351914 7 N 7.648851 5.320214 5.425114 4.431990 2.190398 8 N 2.553799 5.242017 7.434865 2.780612 4.359929 9 N 9.350807 12.650828 13.168763 9.009306 10.095410 10 C 7.239484 5.847153 6.033051 4.034780 2.081790 11 C 6.608032 4.013759 5.061616 3.746539 1.345862 12 C 4.091454 3.024582 5.797175 2.419684 1.445409 13 C 4.033784 2.886186 4.877732 1.402132 2.487139 14 C 2.847340 2.997533 5.891668 2.439630 3.844852 15 C 3.720576 3.815070 5.636270 2.944647 5.042368 16 C 1.735122 4.209451 7.182124 2.950080 4.268510 17 C 1.718888 6.304763 9.546333 4.998965 5.921471 18 C 2.540464 6.319859 8.804310 4.095472 5.323721 19 C 8.194216 11.537947 12.271480 7.979106 9.101673 20 C 3.987073 7.603528 9.503025 4.766053 6.015209 21 C 4.706277 8.672689 10.838036 6.074471 6.981046 22 C 6.080328 9.898023 11.634204 6.957412 7.881460 23 C 6.762764 10.174961 11.228783 6.762971 7.935277 24 C 6.292418 9.285167 9.945425 5.617145 7.098287 25 C 4.975416 7.970392 9.011691 4.487504 6.090315 26 C 5.259571 2.375630 3.621327 2.354941 2.986455 27 C 6.427736 3.624200 2.346230 2.640943 3.600606 28 C 7.597023 4.077292 1.342257 4.025444 4.604487 29 C 7.835285 3.615370 2.349355 4.938429 5.082569 30 C 6.912000 2.342796 3.606432 4.791371 4.665639 31 C 5.588025 1.356028 4.063816 3.681364 3.656214 32 H 8.031563 6.922127 6.678283 4.766203 3.123129 33 H 6.781936 3.395416 4.818613 4.214896 2.134652 34 H 4.155522 4.786620 5.732865 0.972492 3.190557 35 H 2.843419 2.271339 6.225953 3.355782 4.121976 36 H 2.455871 7.214102 10.624889 6.061749 6.846366 37 H 4.434099 8.670272 11.353785 6.571854 7.222729 38 H 6.780682 10.751097 12.671716 7.973919 8.718020 39 H 7.115257 9.735189 9.797291 5.807112 7.434257 40 H 4.912831 7.366722 8.021967 3.651052 5.616227 41 H 6.573658 4.512112 2.588914 2.240909 3.710191 42 H 8.869761 4.502195 2.592352 5.981307 6.044416 43 H 7.347551 2.554064 4.505227 5.760777 5.401373 44 H 4.134588 2.330632 6.127861 3.358923 2.077066 45 H 3.528239 3.861854 6.737872 2.719106 2.041218 46 H 4.214557 4.655871 5.523210 2.601502 5.155366 47 H 3.473692 4.392148 6.613860 3.931009 5.953225 48 H 4.613848 3.484696 4.916403 3.335362 5.240037 6 7 8 9 10 6 N 0.000000 7 N 2.262425 0.000000 8 N 4.441950 6.403808 0.000000 9 N 9.104691 11.183079 7.626710 0.000000 10 C 1.319762 1.359448 5.723373 9.871336 0.000000 11 C 2.204425 1.319379 5.634179 11.260495 2.086139 12 C 2.432254 3.600491 3.344670 9.971354 3.469410 13 C 3.305730 4.368321 2.961341 9.982264 4.271703 14 C 4.623501 5.865094 2.476137 10.041673 5.719156 15 C 5.743316 6.869974 3.183033 10.375143 6.752388 16 C 4.730868 6.420700 1.302007 8.886614 5.989516 17 C 6.040404 8.046582 2.304952 7.760754 7.358872 18 C 5.239304 7.352329 1.379444 6.863614 6.542292 19 C 8.177927 10.315224 6.484426 1.159417 9.030679 20 C 5.602642 7.831919 2.463153 5.388932 6.823832 21 C 6.480019 8.736824 3.725843 4.831325 7.663463 22 C 7.191382 9.445551 4.870783 3.508390 8.264721 23 C 7.127270 9.330845 5.080962 2.595471 8.101705 24 C 6.334889 8.484344 4.247643 3.511219 7.305784 25 C 5.522465 7.696002 2.868375 4.834148 6.626842 26 C 4.020015 4.286321 4.427779 11.329665 4.613372 27 C 4.367030 4.326395 5.198933 11.512907 4.689763 28 C 5.435603 4.868705 6.550255 12.830243 5.513567 29 C 6.128819 5.347320 7.216654 13.909383 6.199161 30 C 5.887645 5.311055 6.686555 13.767462 6.141360 31 C 4.901479 4.801327 5.354363 12.542117 5.398425 32 H 2.098379 2.150389 6.350616 9.574897 1.080531 33 H 3.232467 2.146922 6.115828 12.202583 3.146029 34 H 3.212698 4.941651 1.960326 8.143848 4.318919 35 H 5.104903 6.114289 3.317420 10.935160 6.144849 36 H 6.908870 8.944085 3.347092 7.715749 8.216660 37 H 6.837410 9.055755 4.064133 5.635147 8.049424 38 H 8.006504 10.246680 5.828331 3.487899 9.050035 39 H 6.605566 8.633113 4.888489 3.493115 7.450970 40 H 5.142350 7.194969 2.523542 5.648775 6.216018 41 H 4.151305 4.379321 4.951186 10.715746 4.478971 42 H 7.066530 6.056437 8.291756 14.913447 7.010220 43 H 6.685252 5.999311 7.442738 14.673208 6.918308 44 H 3.256708 3.977618 4.043201 10.887908 4.123921 45 H 2.505014 4.191689 2.731800 9.124715 3.742343 46 H 5.631527 6.881747 3.003665 9.652663 6.619996 47 H 6.647440 7.870184 3.484678 10.567864 7.721733 48 H 6.080294 6.861372 4.186273 11.333916 6.941944 11 12 13 14 15 11 C 0.000000 12 C 2.525073 0.000000 13 C 3.336756 1.553682 0.000000 14 C 4.762097 2.550956 1.564250 0.000000 15 C 5.833659 3.921576 2.559075 1.535411 0.000000 16 C 5.437209 2.966095 2.521784 1.506229 2.487762 17 C 7.211711 4.769969 4.811635 3.916951 4.686685 18 C 6.651748 4.352272 4.260600 3.669832 4.361268 19 C 10.305245 8.899083 8.902437 8.914105 9.277381 20 C 7.349518 5.317474 5.267830 4.932916 5.495745 21 C 8.317007 6.335121 6.496738 6.138664 6.788315 22 C 9.185825 7.409229 7.560770 7.335584 7.902748 23 C 9.189448 7.607912 7.598874 7.531656 7.942614 24 C 8.321339 6.784942 6.581388 6.591780 6.877454 25 C 7.358655 5.597913 5.332401 5.231940 5.566755 26 C 3.216805 2.511604 1.526224 2.538023 3.006150 27 C 3.581138 3.564143 2.532102 3.629947 3.685536 28 C 4.220245 4.699087 3.806071 4.780699 4.691577 29 C 4.542783 5.060240 4.349733 5.134366 5.134275 30 C 4.255543 4.381258 3.848771 4.428238 4.667756 31 C 3.599799 3.107490 2.563122 3.124927 3.631356 32 H 3.129124 4.455196 5.201376 6.626755 7.606010 33 H 1.080606 2.859996 3.521995 4.816995 5.830782 34 H 4.312484 2.637369 1.925044 2.510561 3.102024 35 H 4.890847 2.755469 2.167099 1.092522 2.155615 36 H 8.137010 5.728115 5.870616 4.953831 5.686884 37 H 8.554964 6.479279 6.781888 6.302961 7.068932 38 H 10.013760 8.260926 8.516834 8.265696 8.884485 39 H 8.574375 7.251054 6.928443 7.068140 7.214415 40 H 6.824872 5.132320 4.629189 4.609048 4.785918 41 H 3.866393 3.800683 2.722471 3.871784 3.835377 42 H 5.366404 6.104487 5.432536 6.186621 6.103392 43 H 4.921953 5.064373 4.697808 5.102191 5.381325 44 H 2.748715 1.090824 2.189077 2.815646 4.233299 45 H 3.312139 1.090556 2.180852 2.756627 4.192719 46 H 5.999256 4.214035 2.776066 2.167606 1.091813 47 H 6.796120 4.718349 3.511372 2.173261 1.092594 48 H 5.799863 4.243700 2.823010 2.173452 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.432095 0.000000 18 C 2.226416 1.365925 0.000000 19 C 7.736581 6.615014 5.704208 0.000000 20 C 3.596190 2.537584 1.474788 4.229520 0.000000 21 C 4.717080 3.035971 2.503744 3.720489 1.399712 22 C 5.972930 4.412381 3.775686 2.453987 2.420686 23 C 6.317323 5.203754 4.268166 1.436055 2.793467 24 C 5.537407 4.938066 3.764281 2.455223 2.420253 25 C 4.154554 3.755555 2.486353 3.722118 1.399238 26 C 3.866624 6.242873 5.753645 10.278264 6.758695 27 C 4.884797 7.246012 6.565719 10.526738 7.380013 28 C 6.140792 8.539128 7.919679 11.864852 8.761925 29 C 6.585643 8.989574 8.556568 12.904503 9.549811 30 C 5.872329 8.207684 7.956071 12.711643 9.085109 31 C 4.524970 6.841283 6.597582 11.465390 7.750592 32 H 6.780031 7.966707 7.062529 8.829130 7.132858 33 H 5.700975 7.615838 7.188808 11.217155 8.037738 34 H 2.481452 4.224598 3.204865 7.087473 3.796130 35 H 2.119695 4.264102 4.328147 9.794129 5.699136 36 H 3.490832 1.079673 2.207507 6.609767 2.938120 37 H 4.822491 2.754911 2.728541 4.585943 2.160065 38 H 6.860784 5.079513 4.649832 2.673083 3.404090 39 H 6.179287 5.874721 4.633334 2.675276 3.403530 40 H 3.774993 4.020336 2.684398 4.596290 2.149496 41 H 4.908023 7.152638 6.297706 9.772675 6.925306 42 H 7.651337 10.057664 9.634820 13.924429 10.622242 43 H 6.514057 8.762424 8.651929 13.599437 9.855843 44 H 3.363426 5.099131 4.955811 9.799453 6.064621 45 H 2.569959 3.919021 3.501278 8.039232 4.420296 46 H 2.772217 4.812580 4.206917 8.592033 5.106002 47 H 2.698715 4.503968 4.416018 9.461117 5.608183 48 H 3.440164 5.718080 5.414167 10.252125 6.540012 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407966 1.399221 0.000000 24 C 2.787038 2.424262 1.398638 0.000000 25 C 2.412892 2.787962 2.408520 1.386198 0.000000 26 C 8.012280 9.052077 9.014246 7.922894 6.718111 27 C 8.692079 9.598277 9.362182 8.158950 7.080239 28 C 10.075315 10.982168 10.724292 9.501438 8.446399 29 C 10.825105 11.831621 11.701151 10.534140 9.397780 30 C 10.294986 11.401496 11.433148 10.360083 9.134924 31 C 8.937148 10.067582 10.158307 9.135115 7.878155 32 H 7.880122 8.311837 8.045038 7.305547 6.819641 33 H 9.037051 9.991848 10.050073 9.160755 8.115709 34 H 5.110629 5.994557 5.835061 4.726499 3.549337 35 H 6.792924 8.061782 8.388443 7.536621 6.163713 36 H 2.942396 4.260888 5.270769 5.277417 4.277880 37 H 1.084647 2.134108 3.386317 3.871412 3.400326 38 H 2.147910 1.083963 2.155572 3.405538 3.871889 39 H 3.871035 3.405671 2.155046 1.084009 2.148121 40 H 3.393801 3.871536 3.392021 2.143673 1.083591 41 H 8.256236 9.047545 8.679406 7.423606 6.446610 42 H 11.903457 12.899018 12.740969 11.554553 10.439805 43 H 11.018187 12.176858 12.292326 11.265999 10.008206 44 H 6.999997 8.154071 8.478644 7.726755 6.501430 45 H 5.336743 6.428365 6.730312 6.030538 4.854769 46 H 6.465481 7.451230 7.320724 6.158765 4.927985 47 H 6.815368 7.970445 8.110915 7.135342 5.820290 48 H 7.845710 8.947392 8.939981 7.825405 6.543377 26 27 28 29 30 26 C 0.000000 27 C 1.393519 0.000000 28 C 2.406047 1.385575 0.000000 29 C 2.823993 2.428313 1.385235 0.000000 30 C 2.442504 2.786112 2.381925 1.390375 0.000000 31 C 1.394715 2.379141 2.721585 2.393541 1.384111 32 H 5.589003 5.528933 6.322403 7.096260 7.144215 33 H 3.024090 3.480971 3.856083 3.864401 3.447112 34 H 3.197732 3.607170 4.992010 5.876036 5.636147 35 H 2.754804 4.036838 4.995646 5.051006 4.095022 36 H 7.296021 8.320837 9.608703 10.028265 9.201583 37 H 8.305256 9.125325 10.493484 11.128327 10.474012 38 H 10.022418 10.613152 11.997642 12.816705 12.340910 39 H 8.154206 8.206692 9.497175 10.623107 10.590148 40 H 5.914930 6.162818 7.507647 8.508318 8.336440 41 H 2.145059 1.081638 2.146790 3.402992 3.867642 42 H 3.906951 3.403548 2.146327 1.083171 2.163021 43 H 3.409404 3.869073 3.378798 2.163068 1.083477 44 H 2.742177 3.978670 4.912178 4.969594 4.043709 45 H 3.460869 4.470114 5.690288 6.118113 5.425978 46 H 3.332992 3.680981 4.777478 5.484404 5.256297 47 H 4.013289 4.746193 5.673416 5.998789 5.435581 48 H 2.670774 3.206843 3.962250 4.280435 3.887679 31 32 33 34 35 31 C 0.000000 32 H 6.439448 0.000000 33 H 2.994330 4.160189 0.000000 34 H 4.436792 4.953915 4.880749 0.000000 35 H 2.819227 7.126036 4.743120 3.509965 0.000000 36 H 7.837897 8.775479 8.548449 5.263503 5.209449 37 H 9.094826 8.332461 9.211785 5.639170 6.803692 38 H 10.992808 9.053209 10.825821 7.014223 8.929279 39 H 9.440640 7.361514 9.436833 5.011139 8.075617 40 H 7.137029 6.476858 7.538423 2.776255 5.623969 41 H 3.366595 5.174812 4.046992 3.163963 4.519938 42 H 3.386849 7.860335 4.626521 6.928887 6.059007 43 H 2.134964 7.939666 3.985071 6.558014 4.567144 44 H 2.809985 5.157864 2.720563 3.624609 2.575015 45 H 4.109335 4.588621 3.806995 2.528549 3.066396 46 H 4.263265 7.366482 6.151326 2.670926 3.060891 47 H 4.439942 8.572612 6.762053 3.918920 2.516895 48 H 3.085750 7.837876 5.633550 3.762557 2.474330 36 37 38 39 40 36 H 0.000000 37 H 2.338377 0.000000 38 H 4.728038 2.459897 0.000000 39 H 6.287925 4.955362 4.299508 0.000000 40 H 4.742951 4.295678 4.955471 2.474582 0.000000 41 H 8.228339 8.801234 10.084686 7.368807 5.484711 42 H 11.092376 12.211467 13.888443 11.603187 9.530794 43 H 9.706760 11.113050 13.084236 11.548836 9.251628 44 H 5.989599 6.998733 8.949914 8.253425 6.082993 45 H 4.825056 5.435952 7.239846 6.608430 4.564033 46 H 5.823990 6.904118 8.479519 6.379096 4.037816 47 H 5.396479 7.008848 8.906490 7.545008 5.146415 48 H 6.716142 8.127241 9.938907 8.086961 5.699516 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950673 2.521026 0.000000 44 H 4.460332 5.966045 4.524181 0.000000 45 H 4.538898 7.172977 6.080441 1.773382 0.000000 46 H 3.519653 6.445743 6.091355 4.761626 4.401728 47 H 4.914149 6.919937 6.017117 4.919037 4.847775 48 H 3.562874 5.183044 4.587449 4.429253 4.751771 46 47 48 46 H 0.000000 47 H 1.776685 0.000000 48 H 1.773579 1.772010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327583 0.0729496 0.0654682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5781632339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5357127914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000147 0.000091 -0.000098 Rot= 1.000000 -0.000003 -0.000001 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2265 855. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2448 95. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714748 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007780 -0.000005178 0.000002064 2 9 0.000004781 0.000002984 0.000003081 3 9 0.000003381 0.000000253 -0.000002626 4 8 -0.000004941 0.000003107 0.000002702 5 7 -0.000007355 0.000004837 -0.000000368 6 7 0.000010312 -0.000002575 0.000006030 7 7 0.000001817 0.000004919 -0.000009145 8 7 -0.000004727 0.000004162 -0.000020390 9 7 0.000004187 -0.000002865 0.000002577 10 6 -0.000014725 -0.000008848 0.000002894 11 6 -0.000002596 -0.000000195 0.000000126 12 6 0.000005328 -0.000008061 -0.000003007 13 6 0.000001699 0.000000891 0.000004531 14 6 -0.000000075 -0.000003446 0.000004991 15 6 -0.000005725 0.000000543 0.000000075 16 6 0.000004652 -0.000000127 0.000006131 17 6 -0.000005845 0.000003153 0.000003253 18 6 -0.000002925 -0.000000105 0.000006310 19 6 -0.000008743 0.000001955 -0.000007934 20 6 -0.000000136 -0.000002404 0.000007041 21 6 0.000001265 0.000005525 -0.000002673 22 6 -0.000004369 0.000000853 0.000002047 23 6 0.000001573 -0.000007549 0.000005785 24 6 -0.000001142 0.000002672 -0.000010417 25 6 0.000006228 -0.000002917 -0.000001827 26 6 -0.000003827 0.000001189 0.000005033 27 6 0.000007927 0.000003537 -0.000002327 28 6 -0.000002745 0.000001644 0.000005093 29 6 -0.000001025 0.000001508 0.000001655 30 6 0.000004590 0.000000002 0.000000709 31 6 -0.000001677 -0.000003223 0.000001045 32 1 0.000005557 0.000000259 0.000002809 33 1 0.000002634 -0.000000876 0.000002029 34 1 -0.000000818 0.000005420 -0.000009824 35 1 0.000001656 -0.000001609 0.000001366 36 1 -0.000001659 -0.000001656 0.000000567 37 1 0.000001193 -0.000005472 -0.000002678 38 1 -0.000000599 -0.000000671 -0.000001924 39 1 -0.000000369 -0.000002474 -0.000002696 40 1 0.000000140 -0.000001275 0.000003060 41 1 -0.000004924 0.000000291 -0.000001364 42 1 -0.000000867 0.000000089 -0.000000532 43 1 -0.000000915 0.000002296 0.000001486 44 1 0.000003726 0.000003965 -0.000000141 45 1 -0.000000101 0.000001903 -0.000003041 46 1 -0.000001114 -0.000000539 -0.000001320 47 1 0.000004054 0.000004072 -0.000001368 48 1 -0.000000534 0.000000035 0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020390 RMS 0.000004398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013017 RMS 0.000002937 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 DE= 5.91D-09 DEPred=-8.48D-11 R=-6.97D+01 Trust test=-6.97D+01 RLast= 8.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00123 0.00228 0.00388 0.00474 Eigenvalues --- 0.00588 0.00730 0.00831 0.01037 0.01210 Eigenvalues --- 0.01413 0.01595 0.01638 0.01854 0.01885 Eigenvalues --- 0.01936 0.01993 0.02058 0.02084 0.02134 Eigenvalues --- 0.02175 0.02195 0.02231 0.02279 0.02315 Eigenvalues --- 0.02384 0.02451 0.02515 0.02632 0.02767 Eigenvalues --- 0.02965 0.03177 0.03760 0.04019 0.04192 Eigenvalues --- 0.04452 0.04788 0.04909 0.05076 0.05291 Eigenvalues --- 0.05361 0.05429 0.06087 0.06498 0.06855 Eigenvalues --- 0.07567 0.08080 0.08254 0.08891 0.10566 Eigenvalues --- 0.11629 0.12406 0.13056 0.13360 0.13991 Eigenvalues --- 0.14133 0.14410 0.14687 0.15073 0.15205 Eigenvalues --- 0.15491 0.15589 0.15666 0.16037 0.16399 Eigenvalues --- 0.16585 0.17086 0.17859 0.18408 0.19536 Eigenvalues --- 0.19937 0.20393 0.21282 0.21715 0.21926 Eigenvalues --- 0.22187 0.22319 0.22909 0.22977 0.23655 Eigenvalues --- 0.24024 0.24385 0.24599 0.25761 0.26748 Eigenvalues --- 0.27599 0.28258 0.29387 0.29615 0.30106 Eigenvalues --- 0.30743 0.31665 0.32526 0.32974 0.33423 Eigenvalues --- 0.34226 0.34311 0.34503 0.34559 0.34955 Eigenvalues --- 0.35283 0.35399 0.35462 0.35547 0.35642 Eigenvalues --- 0.35784 0.35887 0.36192 0.36665 0.37013 Eigenvalues --- 0.37120 0.37605 0.38121 0.38362 0.41070 Eigenvalues --- 0.41285 0.41803 0.42644 0.43303 0.44725 Eigenvalues --- 0.45497 0.46178 0.46248 0.46904 0.47708 Eigenvalues --- 0.48356 0.48496 0.49809 0.50357 0.51140 Eigenvalues --- 0.51352 0.52796 0.52943 0.54563 0.57692 Eigenvalues --- 0.60520 0.64605 1.27448 Eigenvalue 1 is 1.04D-06 Eigenvector: D19 D16 D18 D15 D62 1 0.21107 0.20851 0.20381 0.20125 0.19145 D60 D61 D56 D54 D55 1 0.19000 0.18726 0.18396 0.18251 0.17977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 197 196 195 194 193 RFO step: Lambda=-3.89197876D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00678 0.48490 0.40888 0.01160 0.08784 Iteration 1 RMS(Cart)= 0.00022477 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 3.27890 0.00000 -0.00001 0.00000 -0.00001 3.27890 R2 3.24823 -0.00001 -0.00002 0.00000 -0.00002 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53650 0.00000 0.00001 0.00000 0.00001 2.53651 R5 2.64965 -0.00001 -0.00002 0.00000 -0.00002 2.64963 R6 1.83774 -0.00001 -0.00002 0.00000 -0.00002 1.83772 R7 2.55475 0.00000 0.00002 0.00000 0.00002 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73143 -0.00001 -0.00001 0.00000 -0.00001 2.73141 R10 2.49399 -0.00001 -0.00002 0.00000 -0.00002 2.49397 R11 2.56898 0.00001 0.00002 0.00000 0.00002 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46044 -0.00001 -0.00002 0.00000 -0.00002 2.46042 R14 2.60677 0.00001 0.00003 0.00000 0.00003 2.60680 R15 2.19098 0.00001 0.00000 0.00000 0.00000 2.19099 R16 2.04191 0.00001 0.00002 0.00000 0.00002 2.04192 R17 2.04205 0.00000 -0.00001 0.00000 -0.00001 2.04204 R18 2.93603 -0.00001 -0.00002 0.00000 -0.00002 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06085 0.00000 -0.00001 0.00000 -0.00001 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88415 -0.00001 -0.00001 0.00000 -0.00001 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84636 0.00000 -0.00001 0.00000 -0.00001 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06470 -0.00001 -0.00002 0.00000 -0.00002 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58122 0.00000 0.00001 0.00000 0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71375 -0.00001 -0.00002 0.00000 -0.00002 2.71373 R33 2.64507 -0.00001 -0.00002 0.00000 -0.00002 2.64506 R34 2.64418 0.00000 0.00001 0.00000 0.00001 2.64418 R35 2.61836 0.00000 -0.00001 0.00000 -0.00001 2.61835 R36 2.04969 0.00000 -0.00001 0.00000 -0.00001 2.04967 R37 2.64414 0.00000 0.00001 0.00000 0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64304 0.00001 0.00002 0.00000 0.00002 2.64306 R40 2.61954 -0.00001 -0.00001 0.00000 -0.00001 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04769 0.00000 -0.00001 0.00000 -0.00001 2.04768 R43 2.63337 0.00000 0.00001 0.00000 0.00001 2.63338 R44 2.63563 -0.00001 -0.00001 0.00000 -0.00001 2.63562 R45 2.61836 0.00000 -0.00001 0.00000 -0.00001 2.61835 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62743 0.00000 -0.00001 0.00000 -0.00001 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56239 0.00001 0.00001 0.00000 0.00001 1.56240 A2 1.86625 0.00000 -0.00002 0.00000 -0.00001 1.86624 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10772 0.00000 0.00001 0.00000 0.00001 2.10773 A5 2.26043 -0.00001 -0.00002 0.00000 -0.00002 2.26041 A6 1.78669 -0.00001 -0.00001 0.00000 -0.00001 1.78667 A7 1.78516 0.00000 -0.00002 0.00000 -0.00002 1.78515 A8 1.95874 0.00000 -0.00001 0.00000 -0.00001 1.95873 A9 2.01089 0.00001 0.00002 0.00000 0.00002 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15019 0.00000 -0.00002 0.00000 -0.00002 2.15017 A12 1.92919 0.00000 0.00001 0.00000 0.00001 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20989 0.00000 -0.00001 0.00000 -0.00001 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90525 0.00000 -0.00004 0.00000 -0.00004 1.90520 A17 1.85635 0.00000 0.00001 0.00000 0.00001 1.85636 A18 1.92896 0.00000 0.00001 0.00000 0.00001 1.92897 A19 1.91793 0.00000 0.00002 0.00000 0.00002 1.91795 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91616 A22 1.92925 0.00000 0.00001 0.00000 0.00001 1.92927 A23 1.86728 0.00000 -0.00002 0.00000 -0.00002 1.86726 A24 1.91639 0.00000 0.00002 0.00000 0.00002 1.91640 A25 1.90706 -0.00001 -0.00002 0.00000 -0.00002 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94246 0.00000 0.00001 0.00000 0.00001 1.94248 A28 1.92712 0.00000 0.00003 0.00000 0.00003 1.92716 A29 1.88484 0.00000 -0.00001 0.00000 -0.00001 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90346 0.00000 -0.00002 0.00000 -0.00002 1.90344 A32 1.88935 0.00000 -0.00001 0.00000 -0.00001 1.88934 A33 1.92058 0.00000 0.00002 0.00000 0.00001 1.92059 A34 1.92758 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89977 0.00000 -0.00001 0.00000 -0.00001 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 -0.00001 0.00000 -0.00001 1.89180 A39 1.98442 0.00000 0.00001 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-3.13788 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13877 0.00000 0.00001 0.00000 0.00001 3.13878 D87 -3.11419 0.00000 -0.00009 0.00000 -0.00009 -3.11427 D88 0.01730 0.00000 -0.00008 0.00000 -0.00008 0.01722 D89 3.13988 0.00000 -0.00004 0.00000 -0.00004 3.13985 D90 0.00179 0.00000 0.00002 0.00000 0.00002 0.00181 D91 0.00835 0.00000 -0.00005 0.00000 -0.00005 0.00831 D92 -3.12975 0.00000 0.00001 0.00000 0.00001 -3.12973 D93 3.13974 0.00000 0.00004 0.00000 0.00004 3.13979 D94 0.00048 0.00000 0.00007 0.00000 0.00007 0.00055 D95 -0.00535 0.00000 -0.00002 0.00000 -0.00002 -0.00536 D96 3.13857 0.00000 0.00001 0.00000 0.00001 3.13858 D97 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00012 D98 -3.13638 0.00000 0.00001 0.00000 0.00001 -3.13637 D99 3.13914 0.00000 -0.00004 0.00000 -0.00004 3.13911 D100 0.00288 0.00000 -0.00001 0.00000 -0.00001 0.00286 D101 -3.10716 0.00000 0.00001 0.00000 0.00000 -3.10716 D102 0.02509 0.00000 0.00007 0.00000 0.00007 0.02516 D103 0.00087 0.00000 -0.00002 0.00000 -0.00002 0.00085 D104 3.13312 0.00000 0.00005 0.00000 0.00004 3.13316 D105 -0.02558 0.00000 0.00004 0.00000 0.00004 -0.02554 D106 3.10529 0.00000 -0.00001 0.00000 -0.00001 3.10528 D107 -3.13274 0.00000 0.00006 0.00000 0.00007 -3.13267 D108 -0.00186 0.00000 0.00001 0.00000 0.00001 -0.00185 D109 3.14047 0.00000 0.00001 0.00000 0.00001 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00829 0.00000 -0.00005 0.00000 -0.00005 0.00824 D112 -3.13144 0.00000 -0.00006 0.00000 -0.00006 -3.13151 D113 -3.14112 0.00000 0.00001 0.00000 0.00001 -3.14111 D114 -0.00090 0.00000 0.00003 0.00000 0.00003 -0.00087 D115 -0.00139 0.00000 0.00003 0.00000 0.00003 -0.00136 D116 3.13883 0.00000 0.00004 0.00000 0.00004 3.13887 D117 0.00042 0.00000 -0.00003 0.00000 -0.00003 0.00039 D118 3.14133 0.00000 -0.00003 0.00000 -0.00003 3.14130 D119 -3.13978 0.00000 -0.00005 0.00000 -0.00005 -3.13983 D120 0.00113 0.00000 -0.00005 0.00000 -0.00005 0.00109 D121 3.13230 0.00000 -0.00004 0.00000 -0.00004 3.13226 D122 0.00123 0.00000 0.00001 0.00000 0.00001 0.00124 D123 -0.00863 0.00000 -0.00004 0.00000 -0.00004 -0.00867 D124 -3.13970 0.00000 0.00001 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001143 0.000006 NO RMS Displacement 0.000225 0.000004 NO Predicted change in Energy=-6.001978D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989289 7.925900 6.668445 2 9 0 -2.028045 10.802629 2.837282 3 9 0 2.391030 9.503364 -0.018443 4 8 0 1.075309 8.397787 4.446910 5 7 0 1.120160 11.156040 5.091841 6 7 0 2.129802 10.893219 5.951637 7 7 0 2.734164 12.507220 4.485901 8 7 0 -0.506307 7.357950 6.483819 9 7 0 3.780761 4.283898 11.991869 10 6 0 3.069082 11.727995 5.548335 11 6 0 1.502065 12.113203 4.226205 12 6 0 -0.106712 10.393186 5.136841 13 6 0 -0.065834 9.168222 4.182018 14 6 0 -1.361371 8.310768 4.364327 15 6 0 -1.360471 7.093226 3.428872 16 6 0 -1.492526 7.854230 5.793693 17 6 0 -2.206027 7.240180 8.036229 18 6 0 -0.887197 7.011799 7.763668 19 6 0 2.993713 4.748835 11.278677 20 6 0 0.112505 6.436679 8.682816 21 6 0 -0.104925 6.412600 10.065319 22 6 0 0.834153 5.857627 10.919690 23 6 0 2.016731 5.323068 10.396639 24 6 0 2.249654 5.351339 9.017812 25 6 0 1.301614 5.905118 8.171600 26 6 0 0.050724 9.656783 2.740815 27 6 0 1.176460 9.341425 1.982409 28 6 0 1.295295 9.822023 0.688304 29 6 0 0.327041 10.619304 0.100336 30 6 0 -0.801626 10.940787 0.845919 31 6 0 -0.918364 10.458476 2.138016 32 1 0 4.028805 11.781380 6.041940 33 1 0 0.858181 12.485164 3.442139 34 1 0 0.938902 7.978446 5.313666 35 1 0 -2.220434 8.942563 4.126740 36 1 0 -2.753936 7.027360 8.941877 37 1 0 -1.006077 6.846880 10.484571 38 1 0 0.661351 5.844224 11.989705 39 1 0 3.168036 4.938936 8.615846 40 1 0 1.476383 5.924427 7.102375 41 1 0 1.956656 8.728642 2.413362 42 1 0 0.456210 10.978449 -0.913365 43 1 0 -1.590922 11.560788 0.437831 44 1 0 -0.943679 11.046083 4.885637 45 1 0 -0.221424 10.056407 6.167725 46 1 0 -0.473962 6.482383 3.610616 47 1 0 -2.250583 6.482300 3.596841 48 1 0 -1.354438 7.413696 2.384652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886447 0.000000 3 F 8.726437 5.419547 0.000000 4 O 4.656056 4.243227 4.784642 0.000000 5 N 5.459584 3.888332 5.519189 2.833003 0.000000 6 N 5.960192 5.195681 6.135291 3.098926 1.351925 7 N 7.649177 5.319982 5.424942 4.431790 2.190402 8 N 2.553792 5.242016 7.434835 2.780606 4.359872 9 N 9.350754 12.650792 13.168970 9.009437 10.095321 10 C 7.239781 5.846949 6.033054 4.034669 2.081782 11 C 6.608351 4.013526 5.061477 3.746351 1.345860 12 C 4.091768 3.024423 5.797193 2.419668 1.445401 13 C 4.033891 2.886152 4.877742 1.402122 2.487123 14 C 2.847315 2.997614 5.891644 2.439631 3.844846 15 C 3.720380 3.815141 5.636179 2.944708 5.042366 16 C 1.735117 4.209537 7.182101 2.950094 4.268568 17 C 1.718878 6.304900 9.546343 4.999043 5.921731 18 C 2.540449 6.319905 8.804313 4.095519 5.323802 19 C 8.194162 11.537921 12.271662 7.979233 9.101616 20 C 3.987053 7.603534 9.503059 4.766113 6.015217 21 C 4.706207 8.672673 10.838121 6.074573 6.981156 22 C 6.080259 9.898007 11.634347 6.957546 7.881548 23 C 6.762721 10.174953 11.228931 6.763094 7.935255 24 C 6.292409 9.285161 9.945511 5.617212 7.098137 25 C 4.975428 7.970394 9.011715 4.487530 6.090158 26 C 5.259649 2.375616 3.621336 2.354911 2.986435 27 C 6.427761 3.624194 2.346234 2.640918 3.600634 28 C 7.597041 4.077289 1.342263 4.025415 4.604499 29 C 7.835338 3.615371 2.349358 4.938395 5.082543 30 C 6.912107 2.342801 3.606434 4.791333 4.665560 31 C 5.588153 1.356026 4.063822 3.681326 3.656126 32 H 8.031866 6.921938 6.678316 4.766126 3.123132 33 H 6.782254 3.395155 4.818338 4.214661 2.134648 34 H 4.155584 4.786571 5.732838 0.972481 3.190480 35 H 2.843415 2.271466 6.225965 3.355772 4.121949 36 H 2.455862 7.214267 10.624906 6.061841 6.846707 37 H 4.433986 8.670260 11.353878 6.571974 7.222969 38 H 6.780587 10.751069 12.671887 7.974071 8.718166 39 H 7.115263 9.735191 9.797381 5.807166 7.434029 40 H 4.912883 7.366742 8.021934 3.651009 5.615952 41 H 6.573622 4.512092 2.588928 2.240883 3.710288 42 H 8.869801 4.502199 2.592352 5.981275 6.044408 43 H 7.347679 2.554065 4.505233 5.760736 5.401259 44 H 4.135029 2.330424 6.127828 3.358909 2.077027 45 H 3.528577 3.861680 6.737912 2.719144 2.041217 46 H 4.214372 4.655936 5.523095 2.601615 5.155416 47 H 3.473387 4.392231 6.613749 3.931064 5.953216 48 H 4.613673 3.484751 4.916311 3.335419 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441894 6.403695 0.000000 9 N 9.104570 11.182931 7.626753 0.000000 10 C 1.319754 1.359459 5.723271 9.871180 0.000000 11 C 2.204434 1.319378 5.634076 11.260374 2.086134 12 C 2.432266 3.600478 3.344650 9.971321 3.469396 13 C 3.305751 4.368208 2.961316 9.982319 4.271646 14 C 4.623515 5.865014 2.476134 10.041743 5.719110 15 C 5.743370 6.869838 3.183139 10.375428 6.752344 16 C 4.730926 6.420712 1.301997 8.886631 5.989534 17 C 6.040665 8.046864 2.304972 7.760691 7.359135 18 C 5.239386 7.352392 1.379461 6.863597 6.542350 19 C 8.177845 10.315120 6.484465 1.159420 9.030569 20 C 5.602640 7.831900 2.463180 5.388915 6.823807 21 C 6.480149 8.736974 3.725847 4.831306 7.663608 22 C 7.191484 9.445675 4.870806 3.508374 8.264840 23 C 7.127230 9.330786 5.081006 2.595465 8.101640 24 C 6.334684 8.484079 4.247697 3.511230 7.305509 25 C 5.522254 7.695735 2.868432 4.834147 6.626565 26 C 4.020040 4.286160 4.427753 11.329743 4.613304 27 C 4.367116 4.326219 5.198901 11.513047 4.689729 28 C 5.435673 4.868508 6.550223 12.830392 5.513524 29 C 6.128842 5.347116 7.216630 13.909497 6.199086 30 C 5.887605 5.310837 6.686542 13.767521 6.141236 31 C 4.901431 4.801133 5.354349 12.542153 5.398303 32 H 2.098379 2.150395 6.350530 9.574727 1.080539 33 H 3.232474 2.146913 6.115715 12.202464 3.146021 34 H 3.212656 4.941453 1.960332 8.143970 4.318779 35 H 5.104886 6.114231 3.317386 10.935161 6.144797 36 H 6.909219 8.944487 3.347115 7.715653 8.217034 37 H 6.837696 9.056098 4.064109 5.635125 8.049760 38 H 8.006683 10.246909 5.828342 3.487885 9.050258 39 H 6.605258 8.632706 4.888554 3.493142 7.450553 40 H 5.141989 7.194520 2.523620 5.648774 6.215555 41 H 4.151478 4.379222 4.951122 10.715919 4.479024 42 H 7.066571 6.056260 8.291730 14.913575 7.010169 43 H 6.685170 5.999081 7.442728 14.673238 6.918153 44 H 3.256687 3.977593 4.043242 10.887884 4.123885 45 H 2.505038 4.191721 2.731803 9.124692 3.742363 46 H 5.631646 6.881631 3.003824 9.653052 6.619996 47 H 6.647484 7.870057 3.484811 10.568188 7.721689 48 H 6.080329 6.861188 4.186360 11.334220 6.941873 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336641 1.553671 0.000000 14 C 4.762022 2.550963 1.564250 0.000000 15 C 5.833526 3.921582 2.559086 1.535411 0.000000 16 C 5.437228 2.966181 2.521809 1.506225 2.487758 17 C 7.211975 4.770222 4.811727 3.916946 4.686608 18 C 6.651808 4.352373 4.260636 3.669834 4.361316 19 C 10.305159 8.899071 8.902493 8.914166 9.277636 20 C 7.349503 5.317512 5.267857 4.932936 5.495874 21 C 8.317124 6.335216 6.496785 6.138648 6.788378 22 C 9.185918 7.409309 7.560836 7.335599 7.902875 23 C 9.189400 7.607928 7.598934 7.531713 7.942841 24 C 8.321129 6.784881 6.581412 6.591861 6.877748 25 C 7.358441 5.597847 5.332404 5.232014 5.567025 26 C 3.216641 2.511576 1.526218 2.538022 3.006113 27 C 3.580977 3.564151 2.532108 3.629927 3.685468 28 C 4.220071 4.699078 3.806070 4.780681 4.691497 29 C 4.542599 5.060202 4.349725 5.134364 5.134206 30 C 4.255335 4.381185 3.848757 4.428263 4.667728 31 C 3.599602 3.107410 2.563105 3.124959 3.631346 32 H 3.129124 4.455198 5.201344 6.626728 7.605998 33 H 1.080602 2.859966 3.521837 4.816890 5.830574 34 H 4.312301 2.637337 1.925017 2.510565 3.102125 35 H 4.890792 2.755437 2.167089 1.092521 2.155598 36 H 8.137378 5.728428 5.870728 4.953821 5.686766 37 H 8.555238 6.479457 6.781952 6.302904 7.068888 38 H 10.013932 8.261036 8.516909 8.265690 8.884573 39 H 8.574061 7.250951 6.928463 7.068252 7.214779 40 H 6.824512 5.132184 4.629160 4.609162 4.786278 41 H 3.866303 3.800727 2.722470 3.871716 3.835255 42 H 5.366251 6.104458 5.432529 6.186611 6.103303 43 H 4.921738 5.064274 4.697787 5.102224 5.381314 44 H 2.748684 1.090823 2.189077 2.815702 4.233316 45 H 3.312149 1.090551 2.180852 2.756625 4.192754 46 H 5.999147 4.214096 2.776112 2.167617 1.091814 47 H 6.795994 4.718348 3.511372 2.173253 1.092585 48 H 5.799681 4.243669 2.823010 2.173454 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736593 6.614950 5.704188 0.000000 20 C 3.596193 2.537573 1.474788 4.229500 0.000000 21 C 4.717046 3.035906 2.503715 3.720471 1.399704 22 C 5.972914 4.412312 3.775664 2.453975 2.420679 23 C 6.317339 5.203704 4.268155 1.436046 2.793456 24 C 5.537446 4.938048 3.764285 2.455228 2.420246 25 C 4.154599 3.755564 2.486372 3.722112 1.399242 26 C 3.866636 6.242940 5.753667 10.278337 6.758717 27 C 4.884784 7.246046 6.565729 10.526865 7.380041 28 C 6.140778 8.539155 7.919685 11.864985 8.761950 29 C 6.585648 8.989622 8.556583 12.904605 9.549834 30 C 5.872362 8.207763 7.956099 12.711699 9.085129 31 C 4.525012 6.841375 6.597614 11.465428 7.750609 32 H 6.780061 7.966983 7.062600 8.829015 7.132844 33 H 5.700981 7.616094 7.188858 11.217068 8.037717 34 H 2.481471 4.224685 3.204927 7.087594 3.796202 35 H 2.119682 4.264084 4.328119 9.794125 5.699112 36 H 3.490836 1.079674 2.207517 6.609673 2.938112 37 H 4.822420 2.754805 2.728488 4.585926 2.160049 38 H 6.860749 5.079422 4.649798 2.673079 3.404079 39 H 6.179346 5.874711 4.633345 2.675294 3.403526 40 H 3.775077 4.020377 2.684436 4.596281 2.149502 41 H 4.907962 7.152628 6.297685 9.772828 6.925319 42 H 7.651336 10.057703 9.634830 13.924543 10.622264 43 H 6.514101 8.762514 8.651960 13.599467 9.855857 44 H 3.363588 5.099475 4.955976 9.799457 6.064709 45 H 2.570055 3.919322 3.501417 8.039232 4.420364 46 H 2.772230 4.812521 4.207005 8.592387 5.106197 47 H 2.698703 4.503835 4.416066 9.461403 5.608334 48 H 3.440160 5.718010 5.414208 10.252394 6.540134 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412894 2.787970 2.408521 1.386191 0.000000 26 C 8.012322 9.052146 9.014317 7.922930 6.718120 27 C 8.692145 9.598386 9.362292 8.159008 7.080251 28 C 10.075376 10.982275 10.724404 9.501501 8.446414 29 C 10.825148 11.831701 11.701240 10.534195 9.397800 30 C 10.295008 11.401541 11.433204 10.360119 9.134943 31 C 8.937166 10.067618 10.158349 9.135139 7.878167 32 H 7.880298 8.311985 8.044975 7.305245 6.819346 33 H 9.037152 9.991926 10.050021 9.160556 8.115507 34 H 5.110739 5.994694 5.835183 4.726569 3.549371 35 H 6.792850 8.061731 8.388440 7.536654 6.163747 36 H 2.942331 4.260798 5.270693 5.277379 4.277878 37 H 1.084641 2.134103 3.386310 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155060 1.084010 2.148114 40 H 3.393800 3.871539 3.392017 2.143659 1.083586 41 H 8.256308 9.047672 8.679531 7.423664 6.446602 42 H 11.903501 12.899102 12.741065 11.554612 10.439827 43 H 11.018192 12.176880 12.292362 11.266026 10.008224 44 H 7.000127 8.154174 8.478683 7.726730 6.501417 45 H 5.336866 6.428465 6.730345 6.030496 4.854726 46 H 6.465621 7.451447 7.321043 6.159149 4.928335 47 H 6.815418 7.970567 8.111168 7.135694 5.820624 48 H 7.845771 8.947523 8.940215 7.825702 6.543638 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721585 2.393541 1.384112 32 H 5.588960 5.528928 6.322387 7.096206 7.144109 33 H 3.023837 3.480692 3.855775 3.864090 3.446798 34 H 3.197692 3.607134 4.991970 5.875994 5.636104 35 H 2.754823 4.036847 4.995662 5.051041 4.095082 36 H 7.296106 8.320884 9.608741 10.028326 9.201683 37 H 8.305308 9.125403 10.493553 11.128375 10.474039 38 H 10.022497 10.613281 11.997768 12.816795 12.340957 39 H 8.154244 8.206751 9.497243 10.623170 10.590193 40 H 5.914912 6.162782 7.507620 8.508314 8.336452 41 H 2.145052 1.081632 2.146789 3.402989 3.867633 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742126 3.978641 4.912122 4.969505 4.043586 45 H 3.460849 4.470140 5.690293 6.118078 5.425899 46 H 3.332965 3.680906 4.777381 5.484321 5.256261 47 H 4.013244 4.746115 5.673323 5.998707 5.435545 48 H 2.670725 3.206772 3.962162 4.280349 3.887631 31 32 33 34 35 31 C 0.000000 32 H 6.439347 0.000000 33 H 2.994047 4.160184 0.000000 34 H 4.436749 4.953806 4.880537 0.000000 35 H 2.819291 7.125999 4.743055 3.509945 0.000000 36 H 7.838011 8.775872 8.548810 5.263605 5.209431 37 H 9.094851 8.332844 9.212034 5.639295 6.803570 38 H 10.992843 9.053478 10.825974 7.014374 8.929200 39 H 9.440671 7.361043 9.436537 5.011192 8.075686 40 H 7.137035 6.476363 7.538088 2.776213 5.624055 41 H 3.366583 5.174900 4.046787 3.163919 4.519901 42 H 3.386850 7.860305 4.626250 6.928847 6.059035 43 H 2.134960 7.939524 3.984777 6.557968 4.567213 44 H 2.809866 5.157839 2.720541 3.624600 2.575039 45 H 4.109251 4.588660 3.806997 2.528577 3.066318 46 H 4.263256 7.366520 6.151127 2.671098 3.060887 47 H 4.439927 8.572600 6.761858 3.919025 2.516862 48 H 3.085721 7.837840 5.633272 3.762642 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338267 0.000000 38 H 4.727923 2.459891 0.000000 39 H 6.287890 4.955361 4.299528 0.000000 40 H 4.742977 4.295669 4.955472 2.474566 0.000000 41 H 8.228339 8.801321 10.084842 7.368862 5.484627 42 H 11.092427 12.211515 13.888541 11.603257 9.530791 43 H 9.706873 11.113054 13.084251 11.548875 9.251652 44 H 5.990013 6.998948 8.950042 8.253357 6.082926 45 H 4.825419 5.436167 7.239974 6.608347 4.563922 46 H 5.823885 6.904149 8.479701 6.379553 4.038260 47 H 5.396283 7.008748 8.906553 7.545450 5.146870 48 H 6.716030 8.127197 9.938999 8.087335 5.699858 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521032 0.000000 44 H 4.460339 5.965961 4.524027 0.000000 45 H 4.538969 7.172948 6.080327 1.773376 0.000000 46 H 3.519517 6.445636 6.091334 4.761688 4.401844 47 H 4.914015 6.919829 6.017103 4.919056 4.847801 48 H 3.562760 5.182936 4.587418 4.429209 4.751767 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729498 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5803186602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5378678935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000156 -0.000092 0.000097 Rot= 1.000000 0.000003 0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 2.80D-15 for 3670 3572. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3670 3572. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 0.000000358 0.000000275 2 9 0.000000270 0.000000888 0.000000697 3 9 -0.000000386 0.000000819 0.000000071 4 8 0.000000109 0.000000104 -0.000000182 5 7 0.000000415 -0.000000092 0.000000832 6 7 0.000000341 -0.000000359 0.000000107 7 7 0.000000868 -0.000000272 0.000000961 8 7 -0.000000162 -0.000000297 0.000000045 9 7 -0.000000139 -0.000002011 -0.000001238 10 6 0.000000504 -0.000000325 0.000000385 11 6 0.000000798 0.000000018 0.000000616 12 6 0.000000390 0.000000148 0.000000739 13 6 -0.000000029 0.000000188 -0.000000028 14 6 -0.000000258 0.000000405 -0.000000070 15 6 -0.000000451 0.000000816 -0.000000322 16 6 0.000000025 0.000000226 0.000000058 17 6 -0.000000015 -0.000000225 0.000000268 18 6 -0.000000303 0.000000037 -0.000000680 19 6 -0.000000309 -0.000001747 -0.000001199 20 6 -0.000000115 -0.000000671 -0.000000598 21 6 -0.000000106 -0.000000943 -0.000000113 22 6 0.000000154 -0.000001296 -0.000000646 23 6 -0.000000134 -0.000001431 -0.000000897 24 6 -0.000000051 -0.000001159 -0.000000495 25 6 -0.000000148 -0.000000706 -0.000000878 26 6 0.000000135 0.000000792 0.000000007 27 6 -0.000000335 0.000000679 0.000000110 28 6 0.000000045 0.000000947 0.000000337 29 6 -0.000000101 0.000001100 0.000000517 30 6 0.000000009 0.000001105 0.000000848 31 6 0.000000054 0.000001009 0.000000494 32 1 0.000000473 -0.000000812 0.000000325 33 1 0.000000345 0.000000384 0.000000690 34 1 -0.000000287 -0.000000097 -0.000000093 35 1 0.000000041 0.000000846 0.000000317 36 1 -0.000000015 -0.000000280 -0.000000063 37 1 0.000000119 -0.000000929 -0.000000304 38 1 0.000000069 -0.000001477 -0.000000644 39 1 -0.000000421 -0.000001228 -0.000001122 40 1 -0.000000316 -0.000000622 -0.000000647 41 1 -0.000000380 0.000000468 -0.000000088 42 1 -0.000000157 0.000001416 0.000000399 43 1 0.000000062 0.000001512 0.000000786 44 1 0.000000324 0.000000408 0.000000621 45 1 0.000000332 -0.000000003 0.000000425 46 1 -0.000000501 0.000000474 -0.000000424 47 1 -0.000000450 0.000000903 -0.000000225 48 1 -0.000000460 0.000000932 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000316 RMS 0.000000084 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 100 101 102 103 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 DE= -5.89D-09 DEPred=-6.00D-09 R= 9.81D-01 Trust test= 9.81D-01 RLast= 8.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00003 0.00219 0.00378 0.00412 0.00600 Eigenvalues --- 0.00720 0.00774 0.00973 0.01047 0.01553 Eigenvalues --- 0.01573 0.01675 0.01709 0.01812 0.01883 Eigenvalues --- 0.02035 0.02044 0.02088 0.02132 0.02144 Eigenvalues --- 0.02184 0.02194 0.02227 0.02293 0.02358 Eigenvalues --- 0.02415 0.02435 0.02521 0.02655 0.02831 Eigenvalues --- 0.02992 0.03459 0.03604 0.04197 0.04513 Eigenvalues --- 0.04692 0.04908 0.05009 0.05324 0.05448 Eigenvalues --- 0.05563 0.05792 0.05960 0.06552 0.07268 Eigenvalues --- 0.07693 0.07817 0.08471 0.08929 0.11339 Eigenvalues --- 0.11903 0.12878 0.13055 0.13606 0.13997 Eigenvalues --- 0.14230 0.14334 0.14842 0.15064 0.15219 Eigenvalues --- 0.15617 0.15736 0.15776 0.16121 0.16386 Eigenvalues --- 0.16667 0.17094 0.18079 0.19124 0.19547 Eigenvalues --- 0.20058 0.20751 0.21114 0.21760 0.22151 Eigenvalues --- 0.22390 0.22657 0.22843 0.23240 0.23700 Eigenvalues --- 0.24063 0.24345 0.24999 0.25117 0.27263 Eigenvalues --- 0.27930 0.28776 0.29823 0.30072 0.30698 Eigenvalues --- 0.31080 0.31783 0.32390 0.32875 0.33435 Eigenvalues --- 0.34205 0.34462 0.34653 0.34740 0.35173 Eigenvalues --- 0.35321 0.35373 0.35460 0.35653 0.35681 Eigenvalues --- 0.35839 0.36026 0.36231 0.36519 0.36934 Eigenvalues --- 0.37202 0.37755 0.38479 0.38797 0.40803 Eigenvalues --- 0.41761 0.42154 0.43941 0.44372 0.44933 Eigenvalues --- 0.45901 0.46157 0.47331 0.47788 0.47928 Eigenvalues --- 0.49053 0.49597 0.50117 0.50912 0.51459 Eigenvalues --- 0.51761 0.52772 0.54146 0.55077 0.58401 Eigenvalues --- 0.61946 0.64544 1.25825 Eigenvalue 1 is 2.97D-05 Eigenvector: D13 D66 D105 D17 D68 1 0.22563 -0.19482 0.16961 -0.16518 -0.15199 D121 D21 D26 D18 D1 1 -0.14831 -0.14792 -0.14262 -0.14160 0.14057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 198 197 196 195 194 RFO step: Lambda=-3.80028350D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.39738 0.00565 0.44908 0.14645 0.00145 Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00001 0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 -0.00001 -0.00001 2.60679 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00001 0.00001 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 -0.00001 -0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 -0.00001 1.86623 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 -0.00001 -0.00001 2.26040 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90520 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00001 0.00001 1.91796 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A22 1.92927 0.00000 0.00000 -0.00001 -0.00001 1.92926 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91641 A25 1.90705 0.00000 0.00000 0.00001 0.00001 1.90705 A26 1.92706 0.00000 0.00000 -0.00001 -0.00001 1.92706 A27 1.94248 0.00000 0.00000 -0.00001 -0.00001 1.94247 A28 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91545 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89977 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98443 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00001 0.00001 1.99301 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07574 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08473 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00000 -0.00001 -0.00001 3.14023 A85 3.14358 0.00000 0.00000 -0.00001 -0.00001 3.14357 D1 -0.00050 0.00000 0.00000 0.00001 0.00001 -0.00049 D2 3.12893 0.00000 0.00000 0.00001 0.00001 3.12894 D3 0.00835 0.00000 0.00000 -0.00001 -0.00001 0.00834 D4 -3.11072 0.00000 0.00000 -0.00001 -0.00001 -3.11073 D5 1.21919 0.00000 0.00000 -0.00001 0.00000 1.21919 D6 -0.89759 0.00000 0.00000 -0.00001 -0.00001 -0.89759 D7 -2.99647 0.00000 0.00000 0.00000 0.00001 -2.99647 D8 0.00641 0.00000 0.00000 0.00001 0.00001 0.00641 D9 3.08282 0.00000 0.00000 -0.00001 -0.00001 3.08281 D10 -0.00808 0.00000 0.00000 -0.00001 -0.00001 -0.00809 D11 3.13788 0.00000 0.00000 0.00001 0.00001 3.13788 D12 -3.07707 0.00000 0.00000 0.00001 0.00001 -3.07706 D13 0.06889 0.00000 0.00000 0.00002 0.00003 0.06892 D14 -1.60380 0.00000 0.00000 0.00000 0.00000 -1.60380 D15 2.53734 0.00000 0.00000 0.00001 0.00000 2.53735 D16 0.49184 0.00000 0.00000 0.00001 0.00001 0.49185 D17 1.45818 0.00000 -0.00001 -0.00001 -0.00002 1.45816 D18 -0.68386 0.00000 -0.00001 -0.00001 -0.00002 -0.68388 D19 -2.72937 0.00000 -0.00001 -0.00001 -0.00001 -2.72938 D20 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D21 3.13185 0.00000 0.00000 -0.00002 -0.00002 3.13184 D22 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00171 D23 -3.13635 0.00000 0.00000 0.00001 0.00001 -3.13634 D24 0.00578 0.00000 0.00000 0.00001 0.00001 0.00579 D25 -3.14038 0.00000 0.00000 -0.00001 -0.00001 -3.14039 D26 -0.00752 0.00000 0.00000 -0.00002 -0.00001 -0.00753 D27 -3.13684 0.00000 0.00000 -0.00001 -0.00001 -3.13685 D28 0.01436 0.00000 0.00000 0.00001 0.00001 0.01437 D29 -3.13852 0.00000 0.00000 0.00001 0.00001 -3.13851 D30 0.92971 0.00000 0.00000 -0.00001 -0.00001 0.92970 D31 3.05419 0.00000 0.00000 -0.00001 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-0.00001 -0.00002 -2.85056 D69 -0.01444 0.00000 0.00000 0.00000 0.00000 -0.01444 D70 3.13940 0.00000 0.00000 0.00001 0.00000 3.13941 D71 3.10243 0.00000 0.00000 0.00000 0.00000 3.10243 D72 -0.02691 0.00000 0.00000 0.00000 0.00000 -0.02690 D73 2.83035 0.00000 0.00001 0.00000 0.00001 2.83036 D74 -0.31030 0.00000 0.00001 0.00001 0.00001 -0.31029 D75 -0.32406 0.00000 0.00001 0.00000 0.00001 -0.32405 D76 2.81848 0.00000 0.00001 0.00000 0.00001 2.81849 D77 3.12988 0.00000 0.00000 0.00000 0.00000 3.12989 D78 -0.03200 0.00000 0.00000 0.00001 0.00001 -0.03199 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10866 0.00000 0.00000 0.00000 0.00000 3.10867 D81 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13350 D82 0.00279 0.00000 0.00000 -0.00001 -0.00001 0.00278 D83 0.00903 0.00000 0.00000 -0.00001 -0.00001 0.00902 D84 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13789 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.11427 0.00000 0.00000 0.00001 0.00001 -3.11427 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13985 0.00000 0.00000 -0.00002 -0.00001 3.13983 D90 0.00181 0.00000 0.00000 -0.00001 -0.00001 0.00180 D91 0.00831 0.00000 0.00000 -0.00001 -0.00001 0.00830 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12974 D93 3.13979 0.00000 0.00000 0.00001 0.00001 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13636 D99 3.13911 0.00000 0.00000 0.00001 0.00001 3.13912 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00287 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 -0.00001 -0.00001 0.02515 D103 0.00085 0.00000 0.00000 0.00001 0.00001 0.00086 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00002 0.00002 -0.02552 D106 3.10528 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00001 0.00001 -3.13267 D108 -0.00185 0.00000 0.00000 -0.00001 -0.00001 -0.00186 D109 3.14048 0.00000 0.00000 -0.00001 -0.00001 3.14047 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00001 0.00001 -3.13150 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 -0.00001 -0.00001 -0.00137 D116 3.13887 0.00000 0.00000 -0.00001 -0.00001 3.13886 D117 0.00039 0.00000 0.00000 0.00001 0.00001 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 -0.00002 -0.00002 3.13224 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00868 D124 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13968 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 0.000016 0.000004 NO Predicted change in Energy=-6.689809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989287 7.925905 6.668442 2 9 0 -2.028039 10.802645 2.837294 3 9 0 2.391007 9.503345 -0.018460 4 8 0 1.075314 8.397788 4.446902 5 7 0 1.120164 11.156042 5.091861 6 7 0 2.129803 10.893219 5.951660 7 7 0 2.734176 12.507209 4.485920 8 7 0 -0.506307 7.357933 6.483813 9 7 0 3.780766 4.283939 11.991882 10 6 0 3.069088 11.727989 5.548357 11 6 0 1.502080 12.113194 4.226216 12 6 0 -0.106707 10.393191 5.136847 13 6 0 -0.065831 9.168231 4.182018 14 6 0 -1.361366 8.310769 4.364326 15 6 0 -1.360449 7.093231 3.428869 16 6 0 -1.492523 7.854227 5.793692 17 6 0 -2.206024 7.240191 8.036230 18 6 0 -0.887197 7.011797 7.763661 19 6 0 2.993716 4.748850 11.278675 20 6 0 0.112501 6.436671 8.682807 21 6 0 -0.104932 6.412597 10.065311 22 6 0 0.834144 5.857623 10.919683 23 6 0 2.016727 5.323068 10.396632 24 6 0 2.249648 5.351336 9.017807 25 6 0 1.301606 5.905106 8.171594 26 6 0 0.050720 9.656787 2.740813 27 6 0 1.176448 9.341417 1.982400 28 6 0 1.295276 9.822007 0.688290 29 6 0 0.327020 10.619294 0.100329 30 6 0 -0.801642 10.940780 0.845919 31 6 0 -0.918372 10.458475 2.138015 32 1 0 4.028805 11.781382 6.041972 33 1 0 0.858199 12.485161 3.442151 34 1 0 0.938906 7.978448 5.313657 35 1 0 -2.220432 8.942559 4.126739 36 1 0 -2.753933 7.027382 8.941884 37 1 0 -1.006085 6.846878 10.484563 38 1 0 0.661342 5.844221 11.989699 39 1 0 3.168032 4.938938 8.615842 40 1 0 1.476375 5.924410 7.102369 41 1 0 1.956647 8.728637 2.413352 42 1 0 0.456184 10.978440 -0.913373 43 1 0 -1.590936 11.560784 0.437833 44 1 0 -0.943670 11.046093 4.885637 45 1 0 -0.221428 10.056414 6.167732 46 1 0 -0.473924 6.482407 3.610610 47 1 0 -2.250549 6.482288 3.596839 48 1 0 -1.354422 7.413708 2.384651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886442 0.000000 3 F 8.726428 5.419546 0.000000 4 O 4.656060 4.243227 4.784639 0.000000 5 N 5.459578 3.888334 5.519223 2.833011 0.000000 6 N 5.960185 5.195684 6.135333 3.098938 1.351925 7 N 7.649169 5.319981 5.424979 4.431782 2.190400 8 N 2.553796 5.242023 7.434835 2.780616 4.359882 9 N 9.350751 12.650779 13.168977 9.009436 10.095291 10 C 7.239775 5.846950 6.033099 4.034671 2.081782 11 C 6.608346 4.013525 5.061500 3.746341 1.345860 12 C 4.091766 3.024419 5.797205 2.419675 1.445399 13 C 4.033891 2.886148 4.877742 1.402125 2.487125 14 C 2.847314 2.997620 5.891634 2.439631 3.844851 15 C 3.720389 3.815152 5.636146 2.944690 5.042362 16 C 1.735116 4.209541 7.182096 2.950100 4.268570 17 C 1.718880 6.304893 9.546339 4.999048 5.921717 18 C 2.540449 6.319900 8.804308 4.095523 5.323794 19 C 8.194160 11.537910 12.271664 7.979232 9.101592 20 C 3.987051 7.603529 9.503059 4.766118 6.015209 21 C 4.706201 8.672663 10.838121 6.074576 6.981142 22 C 6.080252 9.897996 11.634349 6.957549 7.881533 23 C 6.762717 10.174943 11.228934 6.763094 7.935239 24 C 6.292406 9.285155 9.945516 5.617215 7.098127 25 C 4.975426 7.970393 9.011720 4.487538 6.090156 26 C 5.259645 2.375613 3.621336 2.354912 2.986453 27 C 6.427753 3.624192 2.346235 2.640915 3.600663 28 C 7.597033 4.077290 1.342262 4.025413 4.604536 29 C 7.835327 3.615371 2.349360 4.938394 5.082575 30 C 6.912094 2.342799 3.606435 4.791331 4.665587 31 C 5.588145 1.356025 4.063822 3.681328 3.656150 32 H 8.031861 6.921939 6.678373 4.766137 3.123132 33 H 6.782251 3.395156 4.818356 4.214651 2.134649 34 H 4.155587 4.786567 5.732833 0.972480 3.190479 35 H 2.843410 2.271475 6.225956 3.355774 4.121960 36 H 2.455865 7.214260 10.624903 6.061848 6.846689 37 H 4.433979 8.670248 11.353877 6.571977 7.222954 38 H 6.780581 10.751058 12.671890 7.974074 8.718150 39 H 7.115260 9.735185 9.797385 5.807165 7.434016 40 H 4.912883 7.366746 8.021941 3.651021 5.615960 41 H 6.573616 4.512090 2.588929 2.240878 3.710311 42 H 8.869789 4.502197 2.592357 5.981274 6.044439 43 H 7.347667 2.554065 4.505233 5.760734 5.401282 44 H 4.135035 2.330414 6.127831 3.358914 2.077024 45 H 3.528573 3.861673 6.737928 2.719160 2.041213 46 H 4.214389 4.655936 5.523047 2.601578 5.155394 47 H 3.473401 4.392254 6.613714 3.931044 5.953215 48 H 4.613675 3.484758 4.916276 3.335403 5.240003 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441903 6.403698 0.000000 9 N 9.104534 11.182888 7.626746 0.000000 10 C 1.319754 1.359457 5.723278 9.871139 0.000000 11 C 2.204435 1.319377 5.634081 11.260338 2.086133 12 C 2.432267 3.600472 3.344666 9.971305 3.469395 13 C 3.305756 4.368200 2.961327 9.982314 4.271646 14 C 4.623520 5.865012 2.476136 10.041737 5.719112 15 C 5.743365 6.869823 3.183129 10.375423 6.752333 16 C 4.730927 6.420709 1.301997 8.886624 5.989534 17 C 6.040649 8.046848 2.304973 7.760688 7.359120 18 C 5.239377 7.352380 1.379456 6.863595 6.542341 19 C 8.177818 10.315087 6.484457 1.159419 9.030537 20 C 5.602632 7.831888 2.463173 5.388915 6.823798 21 C 6.480134 8.736958 3.725841 4.831305 7.663593 22 C 7.191467 9.445656 4.870799 3.508372 8.264823 23 C 7.127211 9.330763 5.080996 2.595466 8.101620 24 C 6.334673 8.484061 4.247687 3.511236 7.305496 25 C 5.522253 7.695727 2.868424 4.834151 6.626562 26 C 4.020061 4.286168 4.427760 11.329740 4.613320 27 C 4.367150 4.326242 5.198902 11.513048 4.689761 28 C 5.435715 4.868546 6.550226 12.830396 5.513568 29 C 6.128877 5.347152 7.216632 13.909497 6.199125 30 C 5.887633 5.310868 6.686544 13.767515 6.141268 31 C 4.901455 4.801154 5.354355 12.542148 5.398327 32 H 2.098380 2.150392 6.350540 9.574686 1.080539 33 H 3.232475 2.146911 6.115722 12.202432 3.146020 34 H 3.212658 4.941439 1.960343 8.143971 4.318775 35 H 5.104895 6.114236 3.317388 10.935154 6.144806 36 H 6.909197 8.944466 3.347118 7.715650 8.217013 37 H 6.837680 9.056082 4.064105 5.635122 8.049745 38 H 8.006664 10.246890 5.828336 3.487878 9.050240 39 H 6.605243 8.632683 4.888543 3.493152 7.450534 40 H 5.141999 7.194520 2.523614 5.648778 6.215562 41 H 4.151508 4.379234 4.951123 10.715922 4.479050 42 H 7.066608 6.056298 8.291732 14.913578 7.010210 43 H 6.685194 5.999110 7.442731 14.673230 6.918181 44 H 3.256687 3.977586 4.043264 10.887872 4.123882 45 H 2.505037 4.191716 2.731824 9.124678 3.742363 46 H 5.631623 6.881593 3.003813 9.653050 6.619964 47 H 6.647479 7.870046 3.484789 10.568172 7.721679 48 H 6.080327 6.861176 4.186352 11.334218 6.941866 11 12 13 14 15 11 C 0.000000 12 C 2.525045 0.000000 13 C 3.336631 1.553672 0.000000 14 C 4.762020 2.550968 1.564254 0.000000 15 C 5.833512 3.921580 2.559080 1.535409 0.000000 16 C 5.437226 2.966188 2.521816 1.506227 2.487760 17 C 7.211962 4.770216 4.811727 3.916945 4.686616 18 C 6.651798 4.352372 4.260636 3.669828 4.361309 19 C 10.305130 8.899060 8.902489 8.914159 9.277626 20 C 7.349492 5.317512 5.267858 4.932930 5.495864 21 C 8.317110 6.335211 6.496783 6.138641 6.788369 22 C 9.185902 7.409303 7.560834 7.335591 7.902864 23 C 9.189380 7.607921 7.598931 7.531705 7.942828 24 C 8.321113 6.784878 6.581412 6.591855 6.877734 25 C 7.358434 5.597851 5.332409 5.232009 5.567012 26 C 3.216645 2.511583 1.526218 2.538020 3.006100 27 C 3.580991 3.564161 2.532107 3.629918 3.685438 28 C 4.220099 4.699092 3.806070 4.780673 4.691467 29 C 4.542626 5.060213 4.349724 5.134356 5.134184 30 C 4.255362 4.381193 3.848753 4.428255 4.667711 31 C 3.599620 3.107419 2.563104 3.124956 3.631336 32 H 3.129122 4.455198 5.201349 6.626733 7.605993 33 H 1.080602 2.859961 3.521826 4.816890 5.830565 34 H 4.312287 2.637338 1.925016 2.510561 3.102107 35 H 4.890799 2.755446 2.167093 1.092521 2.155599 36 H 8.137362 5.728419 5.870729 4.953823 5.686780 37 H 8.555225 6.479451 6.781949 6.302896 7.068881 38 H 10.013916 8.261030 8.516907 8.265683 8.884564 39 H 8.574039 7.250944 6.928462 7.068244 7.214763 40 H 6.824512 5.132195 4.629171 4.609161 4.786263 41 H 3.866307 3.800735 2.722468 3.871708 3.835225 42 H 5.366279 6.104467 5.432528 6.186604 6.103283 43 H 4.921763 5.064280 4.697784 5.102220 5.381305 44 H 2.748679 1.090823 2.189075 2.815712 4.233320 45 H 3.312145 1.090552 2.180858 2.756630 4.192755 46 H 5.999110 4.214081 2.776094 2.167614 1.091816 47 H 6.795987 4.718352 3.511369 2.173252 1.092586 48 H 5.799668 4.243666 2.823003 2.173450 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432097 0.000000 18 C 2.226406 1.365929 0.000000 19 C 7.736585 6.614948 5.704186 0.000000 20 C 3.596185 2.537571 1.474786 4.229501 0.000000 21 C 4.717036 3.035898 2.503712 3.720474 1.399705 22 C 5.972904 4.412303 3.775660 2.453978 2.420677 23 C 6.317329 5.203699 4.268151 1.436049 2.793454 24 C 5.537438 4.938045 3.764281 2.455229 2.420244 25 C 4.154593 3.755562 2.486369 3.722112 1.399240 26 C 3.866639 6.242937 5.753665 10.278335 6.758717 27 C 4.884781 7.246041 6.565724 10.526864 7.380039 28 C 6.140775 8.539151 7.919681 11.864986 8.761950 29 C 6.585645 8.989615 8.556577 12.904604 9.549832 30 C 5.872358 8.207753 7.956091 12.711693 9.085123 31 C 4.525012 6.841369 6.597610 11.465423 7.750607 32 H 6.780063 7.966968 7.062594 8.828985 7.132838 33 H 5.700982 7.616084 7.188851 11.217043 8.037709 34 H 2.481473 4.224691 3.204931 7.087594 3.796208 35 H 2.119683 4.264081 4.328113 9.794118 5.699106 36 H 3.490836 1.079677 2.207523 6.609673 2.938112 37 H 4.822410 2.754793 2.728487 4.585929 2.160052 38 H 6.860740 5.079413 4.649796 2.673081 3.404079 39 H 6.179337 5.874708 4.633340 2.675295 3.403522 40 H 3.775074 4.020378 2.684435 4.596281 2.149500 41 H 4.907959 7.152625 6.297681 9.772828 6.925319 42 H 7.651333 10.057696 9.634825 13.924543 10.622262 43 H 6.514098 8.762504 8.651952 13.599460 9.855852 44 H 3.363602 5.099477 4.955982 9.799450 6.064715 45 H 2.570062 3.919314 3.501419 8.039225 4.420368 46 H 2.772234 4.812538 4.207004 8.592379 5.106190 47 H 2.698700 4.503842 4.416052 9.461382 5.608312 48 H 3.440159 5.718014 5.414202 10.252388 6.540125 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407962 1.399226 0.000000 24 C 2.787039 2.424276 1.398646 0.000000 25 C 2.412895 2.787969 2.408519 1.386190 0.000000 26 C 8.012320 9.052144 9.014315 7.922932 6.718125 27 C 8.692144 9.598386 9.362291 8.159010 7.080255 28 C 10.075375 10.982276 10.724405 9.501504 8.446419 29 C 10.825144 11.831699 11.701238 10.534196 9.397803 30 C 10.295001 11.401535 11.433198 10.360116 9.134942 31 C 8.937160 10.067613 10.158345 9.135139 7.878169 32 H 7.880285 8.311970 8.044958 7.305237 6.819349 33 H 9.037140 9.991913 10.050003 9.160542 8.115501 34 H 5.110744 5.994698 5.835185 4.726573 3.549380 35 H 6.792841 8.061722 8.388432 7.536647 6.163743 36 H 2.942322 4.260789 5.270690 5.277378 4.277879 37 H 1.084642 2.134103 3.386313 3.871410 3.400323 38 H 2.147905 1.083962 2.155581 3.405553 3.871895 39 H 3.871037 3.405686 2.155058 1.084010 2.148112 40 H 3.393801 3.871538 3.392014 2.143657 1.083586 41 H 8.256308 9.047673 8.679532 7.423667 6.446607 42 H 11.903499 12.899102 12.741065 11.554616 10.439831 43 H 11.018183 12.176872 12.292355 11.266023 10.008223 44 H 7.000128 8.154174 8.478681 7.726731 6.501425 45 H 5.336862 6.428461 6.730342 6.030498 4.854735 46 H 6.465617 7.451440 7.321032 6.159136 4.928322 47 H 6.815399 7.970545 8.111142 7.135666 5.820595 48 H 7.845763 8.947514 8.940205 7.825693 6.543629 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406049 1.385572 0.000000 29 C 2.823990 2.428310 1.385237 0.000000 30 C 2.442495 2.786107 2.381924 1.390373 0.000000 31 C 1.394707 2.379140 2.721587 2.393540 1.384109 32 H 5.588981 5.528969 6.322440 7.096251 7.144144 33 H 3.023838 3.480702 3.855798 3.864115 3.446826 34 H 3.197690 3.607129 4.991967 5.875990 5.636098 35 H 2.754822 4.036839 4.995654 5.051033 4.095074 36 H 7.296104 8.320881 9.608738 10.028320 9.201672 37 H 8.305305 9.125401 10.493551 11.128369 10.474029 38 H 10.022495 10.613281 11.997771 12.816794 12.340951 39 H 8.154244 8.206752 9.497245 10.623170 10.590190 40 H 5.914922 6.162789 7.507628 8.508321 8.336456 41 H 2.145052 1.081633 2.146791 3.402990 3.867632 42 H 3.906948 3.403546 2.146331 1.083172 2.163019 43 H 3.409392 3.869068 3.378800 2.163069 1.083477 44 H 2.742126 3.978644 4.912127 4.969506 4.043586 45 H 3.460858 4.470154 5.690310 6.118089 5.425905 46 H 3.332940 3.680860 4.777337 5.484288 5.256234 47 H 4.013236 4.746086 5.673293 5.998688 5.435534 48 H 2.670708 3.206738 3.962127 4.280322 3.887608 31 32 33 34 35 31 C 0.000000 32 H 6.439373 0.000000 33 H 2.994066 4.160182 0.000000 34 H 4.436746 4.953810 4.880524 0.000000 35 H 2.819287 7.126008 4.743064 3.509943 0.000000 36 H 7.838004 8.775850 8.548796 5.263612 5.209429 37 H 9.094844 8.332830 9.212022 5.639300 6.803561 38 H 10.992839 9.053460 10.825960 7.014378 8.929192 39 H 9.440669 7.361031 9.436519 5.011192 8.075678 40 H 7.137042 6.476377 7.538089 2.776227 5.624054 41 H 3.366583 5.174937 4.046787 3.163913 4.519894 42 H 3.386848 7.860354 4.626275 6.928844 6.059027 43 H 2.134958 7.939554 3.984804 6.557963 4.567208 44 H 2.809868 5.157836 2.720533 3.624602 2.575054 45 H 4.109258 4.588661 3.806993 2.528589 3.066324 46 H 4.263237 7.366494 6.151097 2.671067 3.060887 47 H 4.439924 8.572593 6.761858 3.919002 2.516870 48 H 3.085706 7.837839 5.633262 3.762627 2.474314 36 37 38 39 40 36 H 0.000000 37 H 2.338250 0.000000 38 H 4.727912 2.459892 0.000000 39 H 6.287891 4.955361 4.299528 0.000000 40 H 4.742981 4.295671 4.955472 2.474562 0.000000 41 H 8.228339 8.801320 10.084844 7.368863 5.484636 42 H 11.092421 12.211510 13.888541 11.603260 9.530799 43 H 9.706862 11.113043 13.084244 11.548871 9.251656 44 H 5.990011 6.998948 8.950041 8.253355 6.082940 45 H 4.825406 5.436160 7.239969 6.608346 4.563939 46 H 5.823909 6.904148 8.479696 6.379537 4.038244 47 H 5.396298 7.008734 8.906533 7.545419 5.146837 48 H 6.716039 8.127190 9.938991 8.087325 5.699850 41 42 43 44 45 41 H 0.000000 42 H 4.287202 0.000000 43 H 4.950664 2.521028 0.000000 44 H 4.460340 5.965961 4.524026 0.000000 45 H 4.538983 7.172959 6.080330 1.773377 0.000000 46 H 3.519467 6.445606 6.091316 4.761679 4.401836 47 H 4.913982 6.919812 6.017102 4.919070 4.847804 48 H 3.562730 5.182912 4.587404 4.429207 4.751766 46 47 48 46 H 0.000000 47 H 1.776678 0.000000 48 H 1.773576 1.772000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327628 0.0729498 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5802614017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5378106475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000019 -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 6.66D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 3636 725. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3636 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000001797 0.000000762 0.000001358 2 9 -0.000000808 0.000000520 0.000000667 3 9 -0.000000093 0.000000553 -0.000000418 4 8 -0.000001595 0.000002877 -0.000000307 5 7 0.000001669 -0.000000878 -0.000001024 6 7 0.000000237 -0.000000044 0.000000248 7 7 0.000002775 0.000000845 -0.000000518 8 7 -0.000000863 0.000002775 -0.000002683 9 7 0.000000668 -0.000003083 -0.000001089 10 6 -0.000000594 -0.000000623 0.000001562 11 6 -0.000000682 0.000001221 0.000001428 12 6 -0.000000691 -0.000000496 0.000001375 13 6 0.000000283 -0.000002426 0.000000731 14 6 0.000000557 0.000001570 0.000001241 15 6 0.000000255 -0.000000246 -0.000000259 16 6 -0.000000052 0.000000174 -0.000003208 17 6 -0.000000496 -0.000000698 -0.000000013 18 6 -0.000002510 -0.000001530 0.000003238 19 6 -0.000002362 0.000000009 -0.000001899 20 6 -0.000001172 -0.000000280 0.000001288 21 6 0.000000157 -0.000001455 -0.000000213 22 6 0.000001308 -0.000001398 -0.000000265 23 6 -0.000000450 -0.000001646 0.000001440 24 6 0.000000580 -0.000001616 -0.000000901 25 6 0.000000479 -0.000000459 -0.000001506 26 6 0.000000336 0.000000012 0.000000590 27 6 0.000000546 0.000001284 -0.000001307 28 6 -0.000001124 0.000002207 0.000002070 29 6 0.000000183 -0.000000105 0.000000430 30 6 0.000001047 0.000002041 -0.000001593 31 6 0.000000803 0.000001542 0.000002951 32 1 0.000001187 -0.000001332 0.000000398 33 1 0.000000375 -0.000000012 0.000000521 34 1 0.000000095 -0.000000838 0.000000920 35 1 0.000000073 0.000000770 0.000000215 36 1 0.000000967 -0.000000215 -0.000001508 37 1 0.000000697 -0.000001156 -0.000000629 38 1 0.000000247 -0.000001469 -0.000001138 39 1 0.000000056 -0.000001666 -0.000001306 40 1 -0.000000305 -0.000000453 -0.000001000 41 1 -0.000000667 0.000000456 -0.000000286 42 1 -0.000000133 0.000001152 0.000000663 43 1 -0.000000479 0.000001799 0.000000682 44 1 0.000000536 -0.000000102 0.000000959 45 1 -0.000000043 -0.000000503 -0.000000449 46 1 -0.000001758 0.000000755 -0.000000765 47 1 -0.000000354 0.000000885 -0.000000468 48 1 -0.000000682 0.000000521 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003238 RMS 0.000001204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004002 RMS 0.000000672 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 101 102 103 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 DE= 1.48D-10 DEPred=-6.69D-12 R=-2.21D+01 Trust test=-2.21D+01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00034 0.00239 0.00368 0.00431 0.00580 Eigenvalues --- 0.00634 0.00818 0.00922 0.01129 0.01557 Eigenvalues --- 0.01598 0.01675 0.01755 0.01868 0.01930 Eigenvalues --- 0.02041 0.02085 0.02112 0.02126 0.02161 Eigenvalues --- 0.02191 0.02201 0.02268 0.02378 0.02392 Eigenvalues --- 0.02432 0.02493 0.02576 0.02679 0.02839 Eigenvalues --- 0.03338 0.03543 0.03693 0.04220 0.04439 Eigenvalues --- 0.04776 0.04799 0.05069 0.05303 0.05484 Eigenvalues --- 0.05603 0.05684 0.06351 0.06387 0.07002 Eigenvalues --- 0.07655 0.08126 0.08396 0.08956 0.11032 Eigenvalues --- 0.11457 0.12558 0.12977 0.13361 0.14012 Eigenvalues --- 0.14225 0.14592 0.14840 0.15044 0.15330 Eigenvalues --- 0.15610 0.15634 0.15806 0.16179 0.16249 Eigenvalues --- 0.17081 0.17649 0.18950 0.19301 0.19755 Eigenvalues --- 0.20301 0.21007 0.21230 0.21642 0.22059 Eigenvalues --- 0.22340 0.22910 0.23013 0.23330 0.23458 Eigenvalues --- 0.24130 0.24504 0.24971 0.26184 0.27559 Eigenvalues --- 0.28142 0.29064 0.29692 0.30194 0.31025 Eigenvalues --- 0.31760 0.32218 0.32990 0.33731 0.33793 Eigenvalues --- 0.34431 0.34561 0.34659 0.34921 0.35277 Eigenvalues --- 0.35320 0.35454 0.35538 0.35657 0.35700 Eigenvalues --- 0.36040 0.36248 0.36477 0.36830 0.37010 Eigenvalues --- 0.37254 0.37969 0.38150 0.38528 0.40704 Eigenvalues --- 0.41368 0.41967 0.42499 0.44097 0.44431 Eigenvalues --- 0.45296 0.46256 0.46331 0.47252 0.47929 Eigenvalues --- 0.48475 0.49127 0.49504 0.50881 0.51221 Eigenvalues --- 0.51538 0.52340 0.52861 0.54387 0.57996 Eigenvalues --- 0.60926 0.64390 1.27110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 199 198 197 196 195 RFO step: Lambda=-2.18073506D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00879 0.32820 0.00576 0.41464 0.24261 Iteration 1 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 -0.00001 0.00000 -0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60679 0.00000 0.00001 0.00000 0.00001 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 -0.00001 0.00000 -0.00001 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00001 0.00000 0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86623 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26040 0.00000 0.00001 0.00000 0.00001 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91796 0.00000 -0.00001 0.00000 -0.00001 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 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Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.868080D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989287 7.925907 6.668448 2 9 0 -2.028047 10.802626 2.837281 3 9 0 2.391032 9.503366 -0.018441 4 8 0 1.075310 8.397788 4.446911 5 7 0 1.120158 11.156041 5.091843 6 7 0 2.129798 10.893222 5.951641 7 7 0 2.734165 12.507218 4.485902 8 7 0 -0.506308 7.357947 6.483818 9 7 0 3.780763 4.283899 11.991868 10 6 0 3.069080 11.727995 5.548338 11 6 0 1.502066 12.113202 4.226204 12 6 0 -0.106713 10.393186 5.136841 13 6 0 -0.065834 9.168222 4.182017 14 6 0 -1.361370 8.310767 4.364326 15 6 0 -1.360470 7.093225 3.428871 16 6 0 -1.492526 7.854230 5.793692 17 6 0 -2.206026 7.240186 8.036231 18 6 0 -0.887198 7.011800 7.763668 19 6 0 2.993714 4.748835 11.278675 20 6 0 0.112504 6.436678 8.682815 21 6 0 -0.104924 6.412600 10.065319 22 6 0 0.834154 5.857628 10.919690 23 6 0 2.016731 5.323067 10.396638 24 6 0 2.249653 5.351337 9.017810 25 6 0 1.301613 5.905115 8.171599 26 6 0 0.050724 9.656784 2.740815 27 6 0 1.176461 9.341426 1.982410 28 6 0 1.295297 9.822025 0.688305 29 6 0 0.327041 10.619304 0.100336 30 6 0 -0.801627 10.940786 0.845919 31 6 0 -0.918365 10.458475 2.138015 32 1 0 4.028802 11.781379 6.041945 33 1 0 0.858184 12.485162 3.442136 34 1 0 0.938899 7.978444 5.313666 35 1 0 -2.220433 8.942562 4.126739 36 1 0 -2.753935 7.027368 8.941881 37 1 0 -1.006076 6.846880 10.484571 38 1 0 0.661354 5.844226 11.989705 39 1 0 3.168033 4.938931 8.615843 40 1 0 1.476381 5.924423 7.102374 41 1 0 1.956656 8.728645 2.413364 42 1 0 0.456210 10.978448 -0.913366 43 1 0 -1.590923 11.560786 0.437830 44 1 0 -0.943681 11.046083 4.885636 45 1 0 -0.221427 10.056409 6.167726 46 1 0 -0.473959 6.482383 3.610614 47 1 0 -2.250580 6.482298 3.596841 48 1 0 -1.354438 7.413695 2.384651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886444 0.000000 3 F 8.726437 5.419547 0.000000 4 O 4.656054 4.243227 4.784642 0.000000 5 N 5.459577 3.888334 5.519190 2.833003 0.000000 6 N 5.960184 5.195682 6.135293 3.098926 1.351925 7 N 7.649171 5.319986 5.424940 4.431787 2.190402 8 N 2.553792 5.242016 7.434836 2.780607 4.359875 9 N 9.350754 12.650791 13.168968 9.009435 10.095321 10 C 7.239774 5.846951 6.033056 4.034667 2.081782 11 C 6.608347 4.013529 5.061474 3.746349 1.345861 12 C 4.091762 3.024424 5.797193 2.419668 1.445401 13 C 4.033889 2.886152 4.877742 1.402122 2.487124 14 C 2.847316 2.997613 5.891644 2.439631 3.844847 15 C 3.720385 3.815140 5.636178 2.944709 5.042367 16 C 1.735117 4.209536 7.182100 2.950094 4.268567 17 C 1.718878 6.304898 9.546344 4.999042 5.921726 18 C 2.540448 6.319904 8.804312 4.095518 5.323801 19 C 8.194162 11.537920 12.271660 7.979231 9.101616 20 C 3.987053 7.603534 9.503059 4.766112 6.015217 21 C 4.706207 8.672673 10.838120 6.074572 6.981155 22 C 6.080258 9.898006 11.634345 6.957545 7.881547 23 C 6.762721 10.174953 11.228930 6.763093 7.935255 24 C 6.292409 9.285161 9.945510 5.617212 7.098139 25 C 4.975428 7.970394 9.011714 4.487530 6.090160 26 C 5.259648 2.375615 3.621336 2.354912 2.986435 27 C 6.427760 3.624193 2.346234 2.640919 3.600635 28 C 7.597041 4.077290 1.342263 4.025415 4.604500 29 C 7.835337 3.615372 2.349358 4.938396 5.082544 30 C 6.912105 2.342801 3.606434 4.791333 4.665561 31 C 5.588152 1.356026 4.063822 3.681327 3.656128 32 H 8.031858 6.921939 6.678317 4.766124 3.123132 33 H 6.782250 3.395159 4.818333 4.214658 2.134648 34 H 4.155580 4.786570 5.732839 0.972481 3.190483 35 H 2.843415 2.271464 6.225964 3.355772 4.121949 36 H 2.455862 7.214265 10.624906 6.061841 6.846702 37 H 4.433985 8.670260 11.353878 6.571972 7.222968 38 H 6.780586 10.751068 12.671885 7.974069 8.718164 39 H 7.115263 9.735191 9.797380 5.807166 7.434032 40 H 4.912883 7.366742 8.021934 3.651010 5.615956 41 H 6.573621 4.512091 2.588928 2.240883 3.710287 42 H 8.869800 4.502199 2.592353 5.981276 6.044410 43 H 7.347678 2.554066 4.505233 5.760737 5.401260 44 H 4.135023 2.330424 6.127827 3.358909 2.077028 45 H 3.528570 3.861681 6.737912 2.719145 2.041217 46 H 4.214378 4.655935 5.523092 2.601616 5.155417 47 H 3.473394 4.392230 6.613749 3.931064 5.953216 48 H 4.613676 3.484749 4.916312 3.335421 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441895 6.403697 0.000000 9 N 9.104569 11.182927 7.626753 0.000000 10 C 1.319753 1.359458 5.723272 9.871177 0.000000 11 C 2.204434 1.319378 5.634078 11.260372 2.086134 12 C 2.432266 3.600478 3.344653 9.971321 3.469395 13 C 3.305751 4.368207 2.961317 9.982318 4.271645 14 C 4.623515 5.865014 2.476135 10.041742 5.719110 15 C 5.743371 6.869838 3.183138 10.375427 6.752343 16 C 4.730925 6.420711 1.301997 8.886631 5.989532 17 C 6.040659 8.046860 2.304972 7.760691 7.359129 18 C 5.239383 7.352390 1.379460 6.863598 6.542347 19 C 8.177845 10.315117 6.484464 1.159420 9.030566 20 C 5.602639 7.831899 2.463179 5.388915 6.823805 21 C 6.480147 8.736972 3.725847 4.831306 7.663605 22 C 7.191482 9.445672 4.870806 3.508374 8.264836 23 C 7.127230 9.330784 5.081006 2.595465 8.101638 24 C 6.334686 8.484078 4.247696 3.511230 7.305510 25 C 5.522256 7.695734 2.868431 4.834148 6.626565 26 C 4.020041 4.286159 4.427754 11.329742 4.613304 27 C 4.367117 4.326217 5.198902 11.513046 4.689729 28 C 5.435675 4.868506 6.550224 12.830390 5.513525 29 C 6.128844 5.347116 7.216631 13.909496 6.199088 30 C 5.887606 5.310839 6.686543 13.767520 6.141238 31 C 4.901432 4.801135 5.354351 12.542153 5.398305 32 H 2.098379 2.150394 6.350530 9.574722 1.080539 33 H 3.232474 2.146914 6.115717 12.202462 3.146021 34 H 3.212659 4.941454 1.960331 8.143969 4.318781 35 H 5.104885 6.114230 3.317387 10.935161 6.144796 36 H 6.909212 8.944481 3.347115 7.715654 8.217027 37 H 6.837693 9.056096 4.064109 5.635125 8.049756 38 H 8.006679 10.246905 5.828342 3.487884 9.050253 39 H 6.605262 8.632707 4.888553 3.493143 7.450555 40 H 5.141994 7.194521 2.523620 5.648774 6.215558 41 H 4.151479 4.379218 4.951122 10.715917 4.479024 42 H 7.066574 6.056262 8.291730 14.913574 7.010173 43 H 6.685172 5.999084 7.442730 14.673237 6.918156 44 H 3.256687 3.977594 4.043245 10.887885 4.123885 45 H 2.505036 4.191721 2.731807 9.124693 3.742362 46 H 5.631647 6.881630 3.003824 9.653052 6.619996 47 H 6.647484 7.870056 3.484808 10.568185 7.721688 48 H 6.080331 6.861189 4.186359 11.334219 6.941874 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336641 1.553672 0.000000 14 C 4.762022 2.550963 1.564251 0.000000 15 C 5.833525 3.921583 2.559086 1.535411 0.000000 16 C 5.437228 2.966181 2.521809 1.506226 2.487759 17 C 7.211972 4.770219 4.811726 3.916947 4.686612 18 C 6.651807 4.352372 4.260635 3.669834 4.361316 19 C 10.305157 8.899072 8.902492 8.914165 9.277635 20 C 7.349502 5.317513 5.267857 4.932936 5.495874 21 C 8.317123 6.335216 6.496785 6.138649 6.788378 22 C 9.185916 7.409309 7.560836 7.335599 7.902875 23 C 9.189399 7.607929 7.598934 7.531713 7.942840 24 C 8.321130 6.784883 6.581412 6.591861 6.877747 25 C 7.358441 5.597849 5.332404 5.232013 5.567023 26 C 3.216639 2.511577 1.526218 2.538023 3.006114 27 C 3.580973 3.564151 2.532108 3.629927 3.685468 28 C 4.220068 4.699078 3.806069 4.780681 4.691497 29 C 4.542598 5.060203 4.349725 5.134363 5.134206 30 C 4.255336 4.381185 3.848757 4.428262 4.667727 31 C 3.599603 3.107410 2.563105 3.124958 3.631346 32 H 3.129124 4.455197 5.201343 6.626727 7.605997 33 H 1.080602 2.859967 3.521835 4.816890 5.830573 34 H 4.312302 2.637338 1.925016 2.510562 3.102122 35 H 4.890792 2.755436 2.167089 1.092521 2.155598 36 H 8.137374 5.728424 5.870728 4.953822 5.686770 37 H 8.555238 6.479457 6.781952 6.302904 7.068889 38 H 10.013930 8.261035 8.516909 8.265690 8.884573 39 H 8.574062 7.250953 6.928464 7.068251 7.214776 40 H 6.824514 5.132188 4.629162 4.609162 4.786276 41 H 3.866299 3.800727 2.722468 3.871715 3.835255 42 H 5.366252 6.104459 5.432529 6.186610 6.103302 43 H 4.921740 5.064275 4.697787 5.102224 5.381314 44 H 2.748686 1.090823 2.189077 2.815703 4.233316 45 H 3.312149 1.090551 2.180854 2.756626 4.192756 46 H 5.999145 4.214098 2.776112 2.167618 1.091814 47 H 6.795994 4.718349 3.511372 2.173253 1.092585 48 H 5.799681 4.243670 2.823011 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614950 5.704188 0.000000 20 C 3.596193 2.537573 1.474788 4.229501 0.000000 21 C 4.717046 3.035906 2.503715 3.720471 1.399704 22 C 5.972914 4.412312 3.775664 2.453975 2.420679 23 C 6.317339 5.203704 4.268155 1.436046 2.793456 24 C 5.537446 4.938049 3.764285 2.455228 2.420246 25 C 4.154599 3.755565 2.486373 3.722112 1.399242 26 C 3.866637 6.242940 5.753667 10.278337 6.758717 27 C 4.884784 7.246046 6.565729 10.526864 7.380040 28 C 6.140778 8.539156 7.919685 11.864983 8.761950 29 C 6.585648 8.989622 8.556583 12.904604 9.549834 30 C 5.872362 8.207763 7.956099 12.711699 9.085129 31 C 4.525012 6.841375 6.597614 11.465427 7.750609 32 H 6.780058 7.966975 7.062596 8.829011 7.132840 33 H 5.700981 7.616092 7.188858 11.217067 8.037718 34 H 2.481468 4.224683 3.204925 7.087594 3.796201 35 H 2.119682 4.264086 4.328119 9.794125 5.699112 36 H 3.490837 1.079674 2.207518 6.609674 2.938112 37 H 4.822420 2.754803 2.728488 4.585926 2.160049 38 H 6.860749 5.079421 4.649799 2.673079 3.404079 39 H 6.179345 5.874712 4.633345 2.675294 3.403526 40 H 3.775077 4.020378 2.684437 4.596281 2.149502 41 H 4.907961 7.152627 6.297684 9.772826 6.925318 42 H 7.651335 10.057703 9.634830 13.924542 10.622264 43 H 6.514101 8.762514 8.651960 13.599467 9.855858 44 H 3.363588 5.099472 4.955976 9.799458 6.064710 45 H 2.570056 3.919318 3.501417 8.039234 4.420366 46 H 2.772232 4.812526 4.207007 8.592387 5.106198 47 H 2.698703 4.503839 4.416065 9.461400 5.608332 48 H 3.440160 5.718013 5.414209 10.252394 6.540134 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012322 9.052145 9.014317 7.922931 6.718121 27 C 8.692145 9.598385 9.362291 8.159009 7.080251 28 C 10.075375 10.982274 10.724403 9.501501 8.446414 29 C 10.825148 11.831700 11.701239 10.534195 9.397800 30 C 10.295008 11.401541 11.433203 10.360119 9.134943 31 C 8.937166 10.067618 10.158349 9.135140 7.878167 32 H 7.880293 8.311979 8.044972 7.305244 6.819345 33 H 9.037153 9.991926 10.050021 9.160556 8.115507 34 H 5.110738 5.994693 5.835182 4.726570 3.549371 35 H 6.792851 8.061731 8.388441 7.536654 6.163747 36 H 2.942331 4.260798 5.270694 5.277380 4.277879 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256306 9.047670 8.679529 7.423663 6.446602 42 H 11.903501 12.899102 12.741064 11.554613 10.439827 43 H 11.018192 12.176880 12.292362 11.266027 10.008224 44 H 7.000128 8.154175 8.478685 7.726732 6.501419 45 H 5.336867 6.428466 6.730347 6.030499 4.854729 46 H 6.465622 7.451448 7.321043 6.159148 4.928334 47 H 6.815417 7.970566 8.111165 7.135691 5.820621 48 H 7.845772 8.947523 8.940214 7.825701 6.543637 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721586 2.393541 1.384112 32 H 5.588960 5.528928 6.322388 7.096208 7.144111 33 H 3.023833 3.480686 3.855769 3.864087 3.446797 34 H 3.197693 3.607135 4.991971 5.875994 5.636103 35 H 2.754823 4.036846 4.995662 5.051040 4.095081 36 H 7.296106 8.320884 9.608741 10.028326 9.201682 37 H 8.305309 9.125403 10.493553 11.128375 10.474039 38 H 10.022496 10.613279 11.997767 12.816794 12.340956 39 H 8.154245 8.206751 9.497242 10.623169 10.590193 40 H 5.914914 6.162783 7.507621 8.508314 8.336453 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742126 3.978641 4.912121 4.969504 4.043585 45 H 3.460850 4.470141 5.690294 6.118078 5.425899 46 H 3.332966 3.680905 4.777380 5.484319 5.256259 47 H 4.013246 4.746116 5.673324 5.998708 5.435546 48 H 2.670726 3.206773 3.962163 4.280350 3.887630 31 32 33 34 35 31 C 0.000000 32 H 6.439348 0.000000 33 H 2.994047 4.160185 0.000000 34 H 4.436748 4.953807 4.880537 0.000000 35 H 2.819290 7.125997 4.743055 3.509943 0.000000 36 H 7.838010 8.775863 8.548807 5.263603 5.209433 37 H 9.094851 8.332839 9.212035 5.639294 6.803572 38 H 10.992843 9.053471 10.825973 7.014372 8.929200 39 H 9.440671 7.361044 9.436538 5.011193 8.075685 40 H 7.137036 6.476365 7.538090 2.776214 5.624055 41 H 3.366582 5.174899 4.046781 3.163919 4.519899 42 H 3.386850 7.860309 4.626248 6.928847 6.059034 43 H 2.134960 7.939527 3.984778 6.557968 4.567212 44 H 2.809866 5.157839 2.720543 3.624600 2.575038 45 H 4.109251 4.588659 3.806999 2.528579 3.066318 46 H 4.263256 7.366518 6.151125 2.671096 3.060888 47 H 4.439927 8.572598 6.761858 3.919020 2.516863 48 H 3.085721 7.837840 5.633271 3.762641 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338265 0.000000 38 H 4.727923 2.459891 0.000000 39 H 6.287891 4.955361 4.299529 0.000000 40 H 4.742978 4.295670 4.955472 2.474565 0.000000 41 H 8.228338 8.801319 10.084840 7.368861 5.484628 42 H 11.092427 12.211515 13.888540 11.603257 9.530792 43 H 9.706872 11.113054 13.084251 11.548876 9.251653 44 H 5.990009 6.998949 8.950042 8.253360 6.082929 45 H 4.825414 5.436167 7.239974 6.608351 4.563926 46 H 5.823891 6.904151 8.479702 6.379551 4.038259 47 H 5.396287 7.008748 8.906552 7.545445 5.146866 48 H 6.716033 8.127198 9.938999 8.087333 5.699857 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460338 5.965961 4.524027 0.000000 45 H 4.538969 7.172949 6.080327 1.773376 0.000000 46 H 3.519516 6.445634 6.091333 4.761689 4.401847 47 H 4.914014 6.919829 6.017104 4.919056 4.847802 48 H 3.562761 5.182936 4.587418 4.429209 4.751769 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729498 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5803961035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5379453331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000017 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 7.33D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3581 3431. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3636 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 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 0.000000014 0.000000343 0.000000106 2 9 0.000000237 0.000000989 0.000000699 3 9 -0.000000255 0.000000853 0.000000013 4 8 -0.000000113 0.000000055 -0.000000105 5 7 0.000000499 -0.000000037 0.000000483 6 7 0.000000445 -0.000000366 0.000000382 7 7 0.000000634 -0.000000225 0.000000639 8 7 -0.000000104 -0.000000100 -0.000000195 9 7 -0.000000195 -0.000001967 -0.000001238 10 6 0.000000518 -0.000000540 0.000000514 11 6 0.000000492 0.000000036 0.000000669 12 6 0.000000207 0.000000204 0.000000457 13 6 0.000000064 0.000000409 0.000000211 14 6 -0.000000174 0.000000570 0.000000148 15 6 -0.000000408 0.000000754 -0.000000164 16 6 -0.000000166 0.000000287 0.000000064 17 6 -0.000000062 -0.000000073 -0.000000134 18 6 0.000000006 -0.000000377 -0.000000249 19 6 -0.000000198 -0.000001806 -0.000001149 20 6 -0.000000019 -0.000000681 -0.000000449 21 6 0.000000033 -0.000000949 -0.000000368 22 6 -0.000000001 -0.000001296 -0.000000638 23 6 -0.000000084 -0.000001381 -0.000000908 24 6 -0.000000322 -0.000001108 -0.000000871 25 6 -0.000000115 -0.000000853 -0.000000562 26 6 -0.000000105 0.000000659 0.000000279 27 6 -0.000000156 0.000000621 0.000000182 28 6 -0.000000205 0.000000887 0.000000175 29 6 -0.000000161 0.000001200 0.000000448 30 6 0.000000028 0.000001211 0.000000668 31 6 0.000000056 0.000000957 0.000000526 32 1 0.000000629 -0.000000754 0.000000421 33 1 0.000000554 0.000000327 0.000000848 34 1 -0.000000101 -0.000000058 -0.000000219 35 1 -0.000000016 0.000000714 0.000000324 36 1 0.000000020 -0.000000236 -0.000000026 37 1 0.000000126 -0.000000873 -0.000000246 38 1 0.000000075 -0.000001516 -0.000000635 39 1 -0.000000391 -0.000001171 -0.000001027 40 1 -0.000000323 -0.000000573 -0.000000677 41 1 -0.000000202 0.000000388 -0.000000079 42 1 -0.000000119 0.000001380 0.000000530 43 1 0.000000111 0.000001433 0.000000835 44 1 0.000000427 0.000000340 0.000000684 45 1 0.000000318 -0.000000079 0.000000376 46 1 -0.000000494 0.000000545 -0.000000376 47 1 -0.000000533 0.000000869 -0.000000244 48 1 -0.000000473 0.000000987 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000164 RMS 0.000000035 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 102 103 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 DE= -1.18D-10 DEPred=-2.87D-10 R= 4.11D-01 Trust test= 4.11D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00051 0.00248 0.00290 0.00400 0.00524 Eigenvalues --- 0.00541 0.00718 0.00966 0.01045 0.01135 Eigenvalues --- 0.01560 0.01641 0.01721 0.01875 0.01917 Eigenvalues --- 0.02031 0.02047 0.02073 0.02114 0.02142 Eigenvalues --- 0.02187 0.02228 0.02248 0.02324 0.02353 Eigenvalues --- 0.02419 0.02428 0.02579 0.02723 0.02913 Eigenvalues --- 0.02967 0.03503 0.03680 0.04191 0.04372 Eigenvalues --- 0.04694 0.04816 0.05128 0.05285 0.05342 Eigenvalues --- 0.05500 0.05641 0.06154 0.06354 0.06954 Eigenvalues --- 0.07890 0.08067 0.08534 0.08696 0.11159 Eigenvalues --- 0.11988 0.12944 0.13040 0.13422 0.13917 Eigenvalues --- 0.14259 0.14331 0.14789 0.15012 0.15270 Eigenvalues --- 0.15595 0.15699 0.15748 0.16013 0.16563 Eigenvalues --- 0.17004 0.18043 0.18692 0.19189 0.19498 Eigenvalues --- 0.20207 0.20348 0.21355 0.21649 0.21863 Eigenvalues --- 0.22375 0.22490 0.22845 0.23304 0.24038 Eigenvalues --- 0.24209 0.24943 0.25063 0.26768 0.27630 Eigenvalues --- 0.28303 0.29181 0.29384 0.30120 0.30770 Eigenvalues --- 0.31453 0.31703 0.32672 0.33344 0.33837 Eigenvalues --- 0.34388 0.34547 0.34764 0.34890 0.35309 Eigenvalues --- 0.35383 0.35434 0.35560 0.35702 0.35710 Eigenvalues --- 0.35900 0.36529 0.36761 0.36864 0.37148 Eigenvalues --- 0.37608 0.37879 0.38653 0.39146 0.41247 Eigenvalues --- 0.41897 0.42084 0.43028 0.44367 0.44769 Eigenvalues --- 0.45626 0.46253 0.47205 0.47496 0.48634 Eigenvalues --- 0.49208 0.49418 0.50113 0.51427 0.51834 Eigenvalues --- 0.52624 0.52835 0.54181 0.54721 0.59508 Eigenvalues --- 0.61039 0.63487 1.26858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 200 199 198 197 196 RFO step: Lambda=-8.48691379D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.81525 0.01966 -0.21181 0.00152 0.37538 Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.437204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989293 7.925905 6.668445 2 9 0 -2.028042 10.802631 2.837284 3 9 0 2.391026 9.503348 -0.018445 4 8 0 1.075306 8.397786 4.446918 5 7 0 1.120157 11.156036 5.091856 6 7 0 2.129786 10.893223 5.951669 7 7 0 2.734174 12.507207 4.485925 8 7 0 -0.506316 7.357939 6.483810 9 7 0 3.780783 4.283941 11.991867 10 6 0 3.069075 11.727991 5.548371 11 6 0 1.502076 12.113193 4.226218 12 6 0 -0.106716 10.393184 5.136844 13 6 0 -0.065835 9.168221 4.182019 14 6 0 -1.361374 8.310767 4.364321 15 6 0 -1.360475 7.093229 3.428862 16 6 0 -1.492534 7.854226 5.793686 17 6 0 -2.206030 7.240182 8.036227 18 6 0 -0.887203 7.011796 7.763662 19 6 0 2.993728 4.748859 11.278669 20 6 0 0.112502 6.436674 8.682807 21 6 0 -0.104916 6.412609 10.065313 22 6 0 0.834167 5.857644 10.919683 23 6 0 2.016739 5.323075 10.396628 24 6 0 2.249652 5.351332 9.017799 25 6 0 1.301606 5.905105 8.171588 26 6 0 0.050725 9.656781 2.740816 27 6 0 1.176459 9.341418 1.982409 28 6 0 1.295296 9.822016 0.688304 29 6 0 0.327043 10.619301 0.100338 30 6 0 -0.801622 10.940789 0.845922 31 6 0 -0.918362 10.458476 2.138017 32 1 0 4.028793 11.781375 6.041988 33 1 0 0.858203 12.485149 3.442141 34 1 0 0.938889 7.978435 5.313668 35 1 0 -2.220436 8.942566 4.126732 36 1 0 -2.753938 7.027364 8.941876 37 1 0 -1.006063 6.846896 10.484569 38 1 0 0.661377 5.844258 11.989700 39 1 0 3.168030 4.938921 8.615830 40 1 0 1.476368 5.924405 7.102362 41 1 0 1.956651 8.728629 2.413359 42 1 0 0.456212 10.978444 -0.913365 43 1 0 -1.590915 11.560795 0.437835 44 1 0 -0.943680 11.046085 4.885631 45 1 0 -0.221440 10.056407 6.167727 46 1 0 -0.473965 6.482386 3.610598 47 1 0 -2.250585 6.482302 3.596833 48 1 0 -1.354448 7.413703 2.384643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886446 0.000000 3 F 8.726434 5.419547 0.000000 4 O 4.656052 4.243227 4.784648 0.000000 5 N 5.459574 3.888335 5.519209 2.833002 0.000000 6 N 5.960177 5.195685 6.135329 3.098937 1.351925 7 N 7.649169 5.319990 5.424967 4.431783 2.190403 8 N 2.553791 5.242014 7.434830 2.780601 4.359873 9 N 9.350757 12.650777 13.168949 9.009416 10.095284 10 C 7.239768 5.846956 6.033094 4.034672 2.081783 11 C 6.608347 4.013533 5.061491 3.746344 1.345861 12 C 4.091762 3.024420 5.797200 2.419667 1.445401 13 C 4.033890 2.886151 4.877742 1.402121 2.487125 14 C 2.847319 2.997611 5.891637 2.439632 3.844848 15 C 3.720389 3.815137 5.636165 2.944713 5.042369 16 C 1.735117 4.209534 7.182096 2.950092 4.268567 17 C 1.718879 6.304897 9.546338 4.999035 5.921718 18 C 2.540449 6.319901 8.804306 4.095510 5.323792 19 C 8.194165 11.537908 12.271642 7.979213 9.101584 20 C 3.987054 7.603529 9.503049 4.766100 6.015204 21 C 4.706210 8.672665 10.838107 6.074555 6.981130 22 C 6.080261 9.897996 11.634329 6.957525 7.881517 23 C 6.762723 10.174943 11.228914 6.763075 7.935231 24 C 6.292411 9.285155 9.945498 5.617199 7.098125 25 C 4.975429 7.970391 9.011705 4.487520 6.090152 26 C 5.259649 2.375616 3.621335 2.354914 2.986443 27 C 6.427760 3.624194 2.346233 2.640924 3.600649 28 C 7.597040 4.077290 1.342262 4.025420 4.604515 29 C 7.835336 3.615371 2.349359 4.938399 5.082556 30 C 6.912105 2.342801 3.606434 4.791336 4.665568 31 C 5.588153 1.356026 4.063821 3.681329 3.656134 32 H 8.031851 6.921945 6.678363 4.766131 3.123134 33 H 6.782253 3.395163 4.818334 4.214647 2.134648 34 H 4.155574 4.786569 5.732842 0.972481 3.190487 35 H 2.843422 2.271461 6.225957 3.355774 4.121950 36 H 2.455862 7.214265 10.624900 6.061833 6.846693 37 H 4.433989 8.670251 11.353865 6.571954 7.222939 38 H 6.780590 10.751054 12.671865 7.974046 8.718126 39 H 7.115265 9.735186 9.797368 5.807156 7.434022 40 H 4.912883 7.366742 8.021928 3.651007 5.615958 41 H 6.573620 4.512092 2.588926 2.240890 3.710306 42 H 8.869799 4.502199 2.592353 5.981279 6.044422 43 H 7.347679 2.554065 4.505234 5.760738 5.401264 44 H 4.135031 2.330416 6.127827 3.358908 2.077026 45 H 3.528564 3.861673 6.737921 2.719147 2.041216 46 H 4.214386 4.655930 5.523073 2.601621 5.155420 47 H 3.473396 4.392230 6.613736 3.931065 5.953216 48 H 4.613678 3.484745 4.916302 3.335432 5.240012 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441897 6.403693 0.000000 9 N 9.104525 11.182873 7.626753 0.000000 10 C 1.319754 1.359459 5.723271 9.871121 0.000000 11 C 2.204434 1.319378 5.634076 11.260328 2.086134 12 C 2.432267 3.600478 3.344655 9.971301 3.469397 13 C 3.305760 4.368207 2.961316 9.982303 4.271651 14 C 4.623522 5.865015 2.476135 10.041742 5.719115 15 C 5.743382 6.869839 3.183138 10.375437 6.752351 16 C 4.730926 6.420710 1.301997 8.886633 5.989533 17 C 6.040645 8.046850 2.304971 7.760695 7.359116 18 C 5.239372 7.352378 1.379460 6.863599 6.542334 19 C 8.177807 10.315071 6.484464 1.159420 9.030519 20 C 5.602623 7.831880 2.463179 5.388916 6.823786 21 C 6.480113 8.736940 3.725847 4.831304 7.663567 22 C 7.191442 9.445631 4.870806 3.508371 8.264791 23 C 7.127200 9.330748 5.081005 2.595465 8.101601 24 C 6.334673 8.484055 4.247697 3.511234 7.305489 25 C 5.522249 7.695720 2.868432 4.834151 6.626553 26 C 4.020057 4.286167 4.427751 11.329725 4.613319 27 C 4.367146 4.326233 5.198898 11.513028 4.689757 28 C 5.435704 4.868527 6.550220 12.830372 5.513555 29 C 6.128866 5.347134 7.216626 13.909477 6.199113 30 C 5.887620 5.310851 6.686539 13.767503 6.141255 31 C 4.901444 4.801144 5.354348 12.542137 5.398318 32 H 2.098380 2.150396 6.350529 9.574658 1.080540 33 H 3.232474 2.146914 6.115713 12.202421 3.146021 34 H 3.212673 4.941455 1.960324 8.143954 4.318790 35 H 5.104889 6.114232 3.317389 10.935162 6.144801 36 H 6.909195 8.944470 3.347114 7.715659 8.217010 37 H 6.837653 9.056059 4.064109 5.635120 8.049713 38 H 8.006628 10.246853 5.828341 3.487878 9.050196 39 H 6.605256 8.632687 4.888555 3.493149 7.450541 40 H 5.142004 7.194519 2.523621 5.648779 6.215562 41 H 4.151515 4.379237 4.951119 10.715900 4.479058 42 H 7.066598 6.056283 8.291726 14.913555 7.010200 43 H 6.685181 5.999093 7.442726 14.673220 6.918167 44 H 3.256685 3.977593 4.043252 10.887871 4.123884 45 H 2.505036 4.191721 2.731812 9.124678 3.742363 46 H 5.631662 6.881629 3.003829 9.653068 6.620005 47 H 6.647490 7.870056 3.484803 10.568197 7.721692 48 H 6.080348 6.861195 4.186360 11.334230 6.941888 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336639 1.553672 0.000000 14 C 4.762023 2.550964 1.564252 0.000000 15 C 5.833525 3.921583 2.559087 1.535410 0.000000 16 C 5.437228 2.966183 2.521809 1.506226 2.487760 17 C 7.211966 4.770216 4.811724 3.916949 4.686616 18 C 6.651798 4.352370 4.260632 3.669835 4.361320 19 C 10.305120 8.899055 8.902479 8.914164 9.277642 20 C 7.349488 5.317508 5.267851 4.932937 5.495878 21 C 8.317097 6.335203 6.496774 6.138649 6.788384 22 C 9.185884 7.409293 7.560823 7.335598 7.902881 23 C 9.189370 7.607917 7.598923 7.531712 7.942845 24 C 8.321111 6.784878 6.581405 6.591861 6.877750 25 C 7.358429 5.597848 5.332399 5.232014 5.567026 26 C 3.216644 2.511578 1.526218 2.538020 3.006109 27 C 3.580984 3.564157 2.532109 3.629923 3.685459 28 C 4.220082 4.699083 3.806070 4.780676 4.691487 29 C 4.542610 5.060204 4.349725 5.134358 5.134196 30 C 4.255345 4.381184 3.848756 4.428258 4.667720 31 C 3.599610 3.107409 2.563105 3.124955 3.631340 32 H 3.129124 4.455199 5.201350 6.626733 7.606008 33 H 1.080602 2.859965 3.521829 4.816887 5.830566 34 H 4.312302 2.637342 1.925017 2.510561 3.102122 35 H 4.890794 2.755436 2.167090 1.092522 2.155597 36 H 8.137367 5.728421 5.870725 4.953824 5.686775 37 H 8.555209 6.479441 6.781940 6.302904 7.068896 38 H 10.013889 8.261013 8.516892 8.265688 8.884581 39 H 8.574046 7.250951 6.928458 7.068251 7.214779 40 H 6.824512 5.132194 4.629162 4.609163 4.786276 41 H 3.866312 3.800736 2.722471 3.871712 3.835245 42 H 5.366265 6.104460 5.432529 6.186605 6.103292 43 H 4.921746 5.064271 4.697786 5.102221 5.381308 44 H 2.748685 1.090823 2.189077 2.815706 4.233316 45 H 3.312149 1.090551 2.180854 2.756625 4.192757 46 H 5.999143 4.214100 2.776112 2.167619 1.091814 47 H 6.795993 4.718348 3.511372 2.173250 1.092585 48 H 5.799684 4.243672 2.823016 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226414 1.365927 0.000000 19 C 7.736594 6.614953 5.704190 0.000000 20 C 3.596195 2.537574 1.474789 4.229502 0.000000 21 C 4.717048 3.035910 2.503716 3.720470 1.399704 22 C 5.972916 4.412316 3.775665 2.453972 2.420680 23 C 6.317341 5.203707 4.268157 1.436046 2.793457 24 C 5.537449 4.938051 3.764287 2.455230 2.420248 25 C 4.154601 3.755565 2.486374 3.722114 1.399243 26 C 3.866635 6.242938 5.753663 10.278322 6.758710 27 C 4.884782 7.246043 6.565724 10.526848 7.380033 28 C 6.140775 8.539152 7.919680 11.864966 8.761942 29 C 6.585644 8.989618 8.556578 12.904588 9.549826 30 C 5.872359 8.207761 7.956095 12.711683 9.085122 31 C 4.525009 6.841373 6.597610 11.465413 7.750604 32 H 6.780059 7.966959 7.062582 8.828956 7.132818 33 H 5.700980 7.616090 7.188851 11.217033 8.037705 34 H 2.481464 4.224673 3.204914 7.087578 3.796188 35 H 2.119684 4.264091 4.328123 9.794125 5.699115 36 H 3.490837 1.079674 2.207517 6.609679 2.938113 37 H 4.822422 2.754809 2.728489 4.585922 2.160049 38 H 6.860750 5.079427 4.649800 2.673075 3.404080 39 H 6.179348 5.874713 4.633347 2.675298 3.403528 40 H 3.775079 4.020377 2.684438 4.596284 2.149502 41 H 4.907959 7.152624 6.297679 9.772810 6.925311 42 H 7.651331 10.057699 9.634825 13.924525 10.622256 43 H 6.514098 8.762512 8.651956 13.599452 9.855852 44 H 3.363595 5.099478 4.955980 9.799448 6.064713 45 H 2.570056 3.919313 3.501415 8.039223 4.420364 46 H 2.772237 4.812535 4.207016 8.592400 5.106206 47 H 2.698699 4.503841 4.416066 9.461409 5.608333 48 H 3.440160 5.718016 5.414213 10.252402 6.540138 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386192 0.000000 26 C 8.012311 9.052132 9.014304 7.922922 6.718115 27 C 8.692134 9.598370 9.362277 8.158998 7.080244 28 C 10.075364 10.982258 10.724388 9.501490 8.446406 29 C 10.825136 11.831685 11.701225 10.534184 9.397792 30 C 10.294998 11.401528 11.433191 10.360110 9.134937 31 C 8.937156 10.067605 10.158337 9.135132 7.878162 32 H 7.880250 8.311927 8.044929 7.305221 6.819332 33 H 9.037131 9.991898 10.049995 9.160537 8.115494 34 H 5.110722 5.994675 5.835167 4.726559 3.549362 35 H 6.792853 8.061732 8.388442 7.536656 6.163750 36 H 2.942338 4.260806 5.270698 5.277382 4.277879 37 H 1.084641 2.134102 3.386310 3.871409 3.400321 38 H 2.147904 1.083962 2.155578 3.405553 3.871896 39 H 3.871038 3.405687 2.155061 1.084011 2.148115 40 H 3.393801 3.871539 3.392018 2.143660 1.083586 41 H 8.256295 9.047656 8.679515 7.423653 6.446594 42 H 11.903490 12.899087 12.741050 11.554602 10.439819 43 H 11.018182 12.176867 12.292350 11.266018 10.008219 44 H 7.000124 8.154167 8.478679 7.726733 6.501423 45 H 5.336855 6.428453 6.730340 6.030501 4.854733 46 H 6.465634 7.451459 7.321053 6.159156 4.928341 47 H 6.815423 7.970573 8.111170 7.135692 5.820619 48 H 7.845777 8.947529 8.940220 7.825706 6.543641 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823990 2.428309 1.385237 0.000000 30 C 2.442498 2.786108 2.381924 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393540 1.384111 32 H 5.588976 5.528959 6.322423 7.096237 7.144130 33 H 3.023829 3.480683 3.855768 3.864087 3.446798 34 H 3.197694 3.607138 4.991974 5.875997 5.636105 35 H 2.754821 4.036842 4.995657 5.051033 4.095075 36 H 7.296103 8.320881 9.608737 10.028323 9.201680 37 H 8.305297 9.125391 10.493541 11.128363 10.474028 38 H 10.022479 10.613261 11.997749 12.816776 12.340940 39 H 8.154236 8.206741 9.497231 10.623159 10.590185 40 H 5.914911 6.162779 7.507616 8.508310 8.336450 41 H 2.145052 1.081632 2.146788 3.402988 3.867632 42 H 3.906949 3.403544 2.146329 1.083172 2.163019 43 H 3.409395 3.869070 3.378801 2.163071 1.083478 44 H 2.742123 3.978641 4.912119 4.969499 4.043577 45 H 3.460852 4.470148 5.690299 6.118080 5.425897 46 H 3.332957 3.680891 4.777364 5.484305 5.256248 47 H 4.013242 4.746108 5.673315 5.998700 5.435541 48 H 2.670725 3.206769 3.962156 4.280341 3.887623 31 32 33 34 35 31 C 0.000000 32 H 6.439363 0.000000 33 H 2.994048 4.160186 0.000000 34 H 4.436749 4.953818 4.880532 0.000000 35 H 2.819285 7.126002 4.743055 3.509943 0.000000 36 H 7.838008 8.775843 8.548805 5.263593 5.209438 37 H 9.094841 8.332790 9.212012 5.639276 6.803574 38 H 10.992827 9.053405 10.825938 7.014352 8.929201 39 H 9.440664 7.361029 9.436519 5.011186 8.075687 40 H 7.137035 6.476370 7.538084 2.776212 5.624058 41 H 3.366583 5.174937 4.046779 3.163925 4.519897 42 H 3.386849 7.860341 4.626250 6.928850 6.059027 43 H 2.134959 7.939540 3.984779 6.557969 4.567207 44 H 2.809859 5.157839 2.720542 3.624605 2.575040 45 H 4.109249 4.588661 3.806998 2.528587 3.066315 46 H 4.263247 7.366531 6.151114 2.671098 3.060888 47 H 4.439924 8.572604 6.761853 3.919016 2.516863 48 H 3.085716 7.837858 5.633266 3.762646 2.474314 36 37 38 39 40 36 H 0.000000 37 H 2.338276 0.000000 38 H 4.727933 2.459890 0.000000 39 H 6.287893 4.955361 4.299529 0.000000 40 H 4.742976 4.295669 4.955473 2.474566 0.000000 41 H 8.228335 8.801308 10.084822 7.368851 5.484624 42 H 11.092424 12.211504 13.888522 11.603246 9.530787 43 H 9.706871 11.113044 13.084235 11.548868 9.251651 44 H 5.990015 6.998942 8.950028 8.253362 6.082939 45 H 4.825407 5.436149 7.239954 6.608356 4.563939 46 H 5.823899 6.904163 8.479715 6.379558 4.038263 47 H 5.396290 7.008756 8.906562 7.545445 5.146860 48 H 6.716036 8.127204 9.939006 8.087338 5.699860 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521032 0.000000 44 H 4.460342 5.965956 4.524017 0.000000 45 H 4.538982 7.172951 6.080321 1.773376 0.000000 46 H 3.519501 6.445618 6.091324 4.761690 4.401852 47 H 4.914004 6.919821 6.017102 4.919057 4.847799 48 H 3.562757 5.182926 4.587411 4.429207 4.751770 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327622 0.0729500 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5804636345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5380128844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000015 -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 7.33D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3646 3435. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3664 3477. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000010 0.000000343 0.000000034 2 9 0.000000387 0.000000954 0.000000562 3 9 0.000000061 0.000000947 -0.000000214 4 8 0.000000356 0.000000057 -0.000000989 5 7 0.000001384 0.000000939 0.000000938 6 7 0.000000775 -0.000001078 -0.000000132 7 7 0.000000965 0.000000217 0.000001210 8 7 -0.000000143 0.000000816 -0.000000589 9 7 -0.000000676 -0.000002015 -0.000001689 10 6 -0.000000040 -0.000000816 0.000000474 11 6 0.000000039 -0.000000636 -0.000000170 12 6 -0.000000472 0.000000533 0.000000357 13 6 -0.000000518 0.000000112 0.000000452 14 6 -0.000000471 0.000001090 0.000000813 15 6 -0.000000597 0.000000584 -0.000000406 16 6 0.000000648 -0.000000246 0.000000682 17 6 -0.000000373 0.000000221 -0.000000206 18 6 0.000000120 -0.000001147 -0.000000813 19 6 0.000000589 -0.000002110 -0.000000892 20 6 0.000000622 -0.000000495 -0.000000286 21 6 0.000000017 -0.000001048 -0.000000682 22 6 -0.000000583 -0.000001009 -0.000000628 23 6 0.000000107 -0.000000933 -0.000000306 24 6 -0.000000685 -0.000001021 -0.000001820 25 6 -0.000000104 -0.000001044 -0.000000051 26 6 0.000000047 0.000000891 0.000000064 27 6 -0.000000552 0.000000722 0.000000529 28 6 -0.000000933 0.000001046 0.000000110 29 6 0.000000126 0.000001138 0.000000245 30 6 0.000000349 0.000001124 0.000000154 31 6 0.000000402 0.000000855 0.000001468 32 1 0.000000245 -0.000000700 0.000000296 33 1 0.000000654 0.000000365 0.000000931 34 1 -0.000000357 0.000000019 0.000000005 35 1 0.000000483 0.000000374 0.000000700 36 1 -0.000000142 -0.000000240 0.000000354 37 1 -0.000000190 -0.000000744 -0.000000173 38 1 0.000000003 -0.000001752 -0.000000838 39 1 -0.000000499 -0.000001082 -0.000000973 40 1 -0.000000245 -0.000000587 -0.000000673 41 1 -0.000000083 0.000000408 0.000000205 42 1 -0.000000122 0.000001392 0.000000697 43 1 -0.000000051 0.000001427 0.000000691 44 1 0.000000498 0.000000126 0.000000906 45 1 0.000000321 -0.000000182 0.000000381 46 1 -0.000000179 0.000000492 -0.000000194 47 1 -0.000000718 0.000000700 -0.000000331 48 1 -0.000000458 0.000000990 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001062 RMS 0.000000276 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 103 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 DE= 3.59D-11 DEPred=-3.44D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 0 Eigenvalues --- 0.00210 0.00321 0.00394 0.00445 0.00563 Eigenvalues --- 0.00708 0.00800 0.00981 0.01100 0.01419 Eigenvalues --- 0.01631 0.01722 0.01754 0.01879 0.01959 Eigenvalues --- 0.02005 0.02044 0.02082 0.02133 0.02162 Eigenvalues --- 0.02175 0.02246 0.02263 0.02366 0.02379 Eigenvalues --- 0.02491 0.02512 0.02659 0.02737 0.02863 Eigenvalues --- 0.03356 0.03487 0.03953 0.04292 0.04641 Eigenvalues --- 0.04729 0.05031 0.05166 0.05338 0.05503 Eigenvalues --- 0.05755 0.05942 0.06491 0.06539 0.07289 Eigenvalues --- 0.08098 0.08138 0.08617 0.09012 0.10801 Eigenvalues --- 0.12051 0.12864 0.13337 0.13757 0.13835 Eigenvalues --- 0.14191 0.14609 0.14829 0.15099 0.15377 Eigenvalues --- 0.15397 0.15708 0.15758 0.16096 0.16354 Eigenvalues --- 0.17002 0.18055 0.19090 0.19279 0.19594 Eigenvalues --- 0.20342 0.20904 0.21076 0.21664 0.21870 Eigenvalues --- 0.22217 0.22817 0.23013 0.23415 0.23854 Eigenvalues --- 0.24209 0.24850 0.25311 0.26956 0.27923 Eigenvalues --- 0.28003 0.29001 0.29312 0.30470 0.31351 Eigenvalues --- 0.31796 0.32501 0.33164 0.33722 0.34172 Eigenvalues --- 0.34426 0.34482 0.34754 0.34904 0.35076 Eigenvalues --- 0.35377 0.35395 0.35549 0.35625 0.35738 Eigenvalues --- 0.35877 0.36178 0.36548 0.36877 0.37018 Eigenvalues --- 0.37720 0.37812 0.38452 0.38907 0.40536 Eigenvalues --- 0.42117 0.42160 0.43394 0.44166 0.44422 Eigenvalues --- 0.45872 0.46290 0.47095 0.47826 0.48505 Eigenvalues --- 0.48803 0.49126 0.49575 0.50766 0.51413 Eigenvalues --- 0.52329 0.52861 0.53426 0.54568 0.58429 Eigenvalues --- 0.61043 0.64487 1.27204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 201 200 199 198 197 RFO step: Lambda=-4.23375296D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04846 0.61688 0.02325 0.31207 -0.00066 Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 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0.00000 0.00001 0.01722 D89 3.13984 0.00000 0.00001 0.00000 0.00001 3.13985 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 -0.00001 0.00000 -0.00001 -3.12974 D93 3.13980 0.00000 -0.00001 0.00000 -0.00001 3.13979 D94 0.00056 0.00000 -0.00001 0.00000 -0.00001 0.00055 D95 -0.00537 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 -0.00001 0.00000 -0.00001 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10528 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00001 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 -0.00001 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 -0.00001 -3.13969 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 0.000013 0.000004 NO Predicted change in Energy=-5.979134D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989286 7.925913 6.668450 2 9 0 -2.028050 10.802623 2.837276 3 9 0 2.391033 9.503364 -0.018440 4 8 0 1.075308 8.397794 4.446913 5 7 0 1.120156 11.156043 5.091847 6 7 0 2.129786 10.893228 5.951658 7 7 0 2.734174 12.507208 4.485910 8 7 0 -0.506308 7.357948 6.483817 9 7 0 3.780769 4.283899 11.991860 10 6 0 3.069074 11.727994 5.548357 11 6 0 1.502077 12.113193 4.226202 12 6 0 -0.106718 10.393191 5.136840 13 6 0 -0.065836 9.168226 4.182018 14 6 0 -1.361371 8.310770 4.364327 15 6 0 -1.360469 7.093227 3.428872 16 6 0 -1.492526 7.854233 5.793693 17 6 0 -2.206025 7.240190 8.036232 18 6 0 -0.887197 7.011801 7.763668 19 6 0 2.993719 4.748834 11.278669 20 6 0 0.112505 6.436678 8.682813 21 6 0 -0.104921 6.412601 10.065318 22 6 0 0.834158 5.857628 10.919687 23 6 0 2.016734 5.323067 10.396634 24 6 0 2.249653 5.351335 9.017806 25 6 0 1.301612 5.905114 8.171596 26 6 0 0.050722 9.656785 2.740814 27 6 0 1.176461 9.341428 1.982411 28 6 0 1.295296 9.822022 0.688304 29 6 0 0.327039 10.619297 0.100333 30 6 0 -0.801629 10.940780 0.845914 31 6 0 -0.918367 10.458473 2.138012 32 1 0 4.028791 11.781381 6.041975 33 1 0 0.858204 12.485148 3.442124 34 1 0 0.938897 7.978449 5.313667 35 1 0 -2.220434 8.942564 4.126740 36 1 0 -2.753934 7.027372 8.941882 37 1 0 -1.006072 6.846881 10.484572 38 1 0 0.661359 5.844226 11.989702 39 1 0 3.168033 4.938929 8.615837 40 1 0 1.476378 5.924420 7.102370 41 1 0 1.956658 8.728650 2.413368 42 1 0 0.456208 10.978437 -0.913370 43 1 0 -1.590927 11.560776 0.437821 44 1 0 -0.943684 11.046090 4.885631 45 1 0 -0.221437 10.056415 6.167724 46 1 0 -0.473960 6.482386 3.610615 47 1 0 -2.250581 6.482301 3.596839 48 1 0 -1.354436 7.413698 2.384651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886444 0.000000 3 F 8.726436 5.419546 0.000000 4 O 4.656053 4.243226 4.784642 0.000000 5 N 5.459572 3.888341 5.519194 2.833000 0.000000 6 N 5.960171 5.195689 6.135311 3.098930 1.351924 7 N 7.649166 5.319998 5.424942 4.431776 2.190402 8 N 2.553792 5.242018 7.434833 2.780606 4.359873 9 N 9.350754 12.650792 13.168959 9.009432 10.095316 10 C 7.239762 5.846961 6.033072 4.034664 2.081781 11 C 6.608345 4.013540 5.061466 3.746336 1.345861 12 C 4.091759 3.024425 5.797194 2.419668 1.445402 13 C 4.033887 2.886151 4.877742 1.402122 2.487123 14 C 2.847315 2.997612 5.891644 2.439632 3.844846 15 C 3.720387 3.815137 5.636176 2.944710 5.042366 16 C 1.735116 4.209536 7.182100 2.950093 4.268565 17 C 1.718878 6.304899 9.546342 4.999041 5.921722 18 C 2.540449 6.319906 8.804310 4.095518 5.323799 19 C 8.194162 11.537922 12.271652 7.979229 9.101611 20 C 3.987053 7.603536 9.503055 4.766111 6.015214 21 C 4.706207 8.672676 10.838117 6.074570 6.981151 22 C 6.080259 9.898009 11.634340 6.957543 7.881543 23 C 6.762721 10.174954 11.228924 6.763091 7.935252 24 C 6.292409 9.285162 9.945505 5.617211 7.098137 25 C 4.975428 7.970396 9.011710 4.487530 6.090159 26 C 5.259647 2.375615 3.621336 2.354911 2.986439 27 C 6.427759 3.624193 2.346234 2.640918 3.600637 28 C 7.597040 4.077289 1.342263 4.025414 4.604505 29 C 7.835336 3.615372 2.349358 4.938395 5.082553 30 C 6.912105 2.342802 3.606434 4.791333 4.665570 31 C 5.588151 1.356026 4.063822 3.681326 3.656134 32 H 8.031843 6.921949 6.678341 4.766124 3.123132 33 H 6.782255 3.395172 4.818309 4.214641 2.134648 34 H 4.155577 4.786569 5.732837 0.972481 3.190480 35 H 2.843414 2.271464 6.225965 3.355772 4.121949 36 H 2.455862 7.214267 10.624904 6.061839 6.846697 37 H 4.433986 8.670263 11.353875 6.571970 7.222964 38 H 6.780587 10.751071 12.671880 7.974066 8.718160 39 H 7.115263 9.735192 9.797374 5.807166 7.434031 40 H 4.912883 7.366743 8.021930 3.651012 5.615957 41 H 6.573619 4.512090 2.588929 2.240881 3.710286 42 H 8.869799 4.502199 2.592352 5.981275 6.044419 43 H 7.347678 2.554066 4.505233 5.760736 5.401271 44 H 4.135025 2.330426 6.127826 3.358910 2.077028 45 H 3.528562 3.861679 6.737914 2.719147 2.041217 46 H 4.214379 4.655932 5.523091 2.601617 5.155416 47 H 3.473398 4.392225 6.613747 3.931066 5.953216 48 H 4.613679 3.484744 4.916309 3.335420 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441890 6.403690 0.000000 9 N 9.104560 11.182909 7.626752 0.000000 10 C 1.319753 1.359458 5.723264 9.871159 0.000000 11 C 2.204434 1.319379 5.634075 11.260361 2.086134 12 C 2.432265 3.600479 3.344656 9.971324 3.469395 13 C 3.305755 4.368205 2.961318 9.982317 4.271646 14 C 4.623515 5.865013 2.476134 10.041741 5.719108 15 C 5.743373 6.869834 3.183137 10.375424 6.752343 16 C 4.730918 6.420706 1.301997 8.886630 5.989525 17 C 6.040645 8.046853 2.304972 7.760692 7.359116 18 C 5.239374 7.352382 1.379460 6.863597 6.542336 19 C 8.177836 10.315101 6.484464 1.159420 9.030549 20 C 5.602630 7.831888 2.463179 5.388915 6.823792 21 C 6.480133 8.736961 3.725847 4.831307 7.663588 22 C 7.191469 9.445658 4.870806 3.508375 8.264818 23 C 7.127221 9.330769 5.081005 2.595465 8.101622 24 C 6.334683 8.484065 4.247696 3.511229 7.305498 25 C 5.522253 7.695723 2.868431 4.834147 6.626555 26 C 4.020051 4.286162 4.427754 11.329739 4.613313 27 C 4.367131 4.326216 5.198900 11.513040 4.689740 28 C 5.435692 4.868511 6.550222 12.830384 5.513541 29 C 6.128861 5.347130 7.216630 13.909491 6.199108 30 C 5.887621 5.310855 6.686543 13.767518 6.141256 31 C 4.901443 4.801146 5.354351 12.542152 5.398317 32 H 2.098379 2.150394 6.350521 9.574700 1.080539 33 H 3.232474 2.146914 6.115715 12.202452 3.146021 34 H 3.212660 4.941443 1.960330 8.143967 4.318775 35 H 5.104883 6.114233 3.317386 10.935160 6.144796 36 H 6.909197 8.944474 3.347116 7.715656 8.217011 37 H 6.837678 9.056085 4.064110 5.635126 8.049739 38 H 8.006665 10.246892 5.828342 3.487885 9.050235 39 H 6.605262 8.632693 4.888553 3.493142 7.450546 40 H 5.141996 7.194512 2.523620 5.648773 6.215553 41 H 4.151490 4.379209 4.951120 10.715909 4.479029 42 H 7.066593 6.056278 8.291729 14.913568 7.010195 43 H 6.685186 5.999105 7.442730 14.673236 6.918176 44 H 3.256685 3.977597 4.043252 10.887891 4.123885 45 H 2.505033 4.191721 2.731811 9.124700 3.742360 46 H 5.631651 6.881624 3.003822 9.653047 6.619995 47 H 6.647485 7.870053 3.484808 10.568184 7.721687 48 H 6.080334 6.861186 4.186358 11.334215 6.941875 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336636 1.553672 0.000000 14 C 4.762021 2.550963 1.564250 0.000000 15 C 5.833521 3.921582 2.559086 1.535411 0.000000 16 C 5.437225 2.966181 2.521809 1.506225 2.487760 17 C 7.211970 4.770219 4.811726 3.916947 4.686612 18 C 6.651804 4.352375 4.260636 3.669833 4.361316 19 C 10.305148 8.899075 8.902492 8.914164 9.277632 20 C 7.349498 5.317517 5.267857 4.932936 5.495873 21 C 8.317119 6.335219 6.496785 6.138649 6.788378 22 C 9.185910 7.409312 7.560836 7.335598 7.902874 23 C 9.189391 7.607932 7.598934 7.531712 7.942838 24 C 8.321121 6.784887 6.581413 6.591860 6.877744 25 C 7.358435 5.597855 5.332405 5.232013 5.567021 26 C 3.216636 2.511577 1.526218 2.538023 3.006112 27 C 3.580965 3.564151 2.532108 3.629927 3.685467 28 C 4.220065 4.699079 3.806069 4.780681 4.691495 29 C 4.542603 5.060205 4.349725 5.134362 5.134201 30 C 4.255346 4.381187 3.848757 4.428261 4.667722 31 C 3.599609 3.107411 2.563105 3.124958 3.631343 32 H 3.129124 4.455197 5.201345 6.626726 7.605999 33 H 1.080602 2.859968 3.521827 4.816888 5.830565 34 H 4.312292 2.637339 1.925016 2.510561 3.102121 35 H 4.890795 2.755435 2.167088 1.092520 2.155598 36 H 8.137373 5.728424 5.870727 4.953822 5.686771 37 H 8.555235 6.479459 6.781952 6.302904 7.068889 38 H 10.013925 8.261038 8.516909 8.265690 8.884572 39 H 8.574052 7.250958 6.928464 7.068250 7.214773 40 H 6.824508 5.132194 4.629164 4.609161 4.786273 41 H 3.866284 3.800726 2.722468 3.871716 3.835256 42 H 5.366258 6.104461 5.432529 6.186609 6.103297 43 H 4.921755 5.064277 4.697787 5.102223 5.381308 44 H 2.748691 1.090823 2.189078 2.815706 4.233318 45 H 3.312151 1.090551 2.180853 2.756623 4.192754 46 H 5.999138 4.214098 2.776113 2.167618 1.091814 47 H 6.795991 4.718349 3.511372 2.173253 1.092585 48 H 5.799675 4.243668 2.823010 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614951 5.704188 0.000000 20 C 3.596193 2.537574 1.474789 4.229500 0.000000 21 C 4.717046 3.035906 2.503715 3.720472 1.399704 22 C 5.972914 4.412313 3.775664 2.453975 2.420679 23 C 6.317339 5.203705 4.268155 1.436046 2.793456 24 C 5.537446 4.938049 3.764285 2.455228 2.420246 25 C 4.154599 3.755565 2.486373 3.722111 1.399242 26 C 3.866637 6.242940 5.753667 10.278335 6.758717 27 C 4.884784 7.246045 6.565727 10.526859 7.380038 28 C 6.140777 8.539154 7.919684 11.864978 8.761948 29 C 6.585647 8.989621 8.556582 12.904601 9.549833 30 C 5.872362 8.207763 7.956099 12.711697 9.085129 31 C 4.525012 6.841375 6.597615 11.465426 7.750610 32 H 6.780050 7.966958 7.062582 8.828989 7.132823 33 H 5.700981 7.616096 7.188859 11.217059 8.037716 34 H 2.481466 4.224681 3.204924 7.087592 3.796200 35 H 2.119681 4.264085 4.328119 9.794124 5.699112 36 H 3.490837 1.079674 2.207518 6.609676 2.938113 37 H 4.822420 2.754804 2.728488 4.585926 2.160050 38 H 6.860749 5.079422 4.649799 2.673080 3.404079 39 H 6.179345 5.874712 4.633345 2.675293 3.403526 40 H 3.775077 4.020378 2.684437 4.596281 2.149502 41 H 4.907960 7.152625 6.297681 9.772819 6.925315 42 H 7.651334 10.057702 9.634829 13.924537 10.622262 43 H 6.514100 8.762514 8.651961 13.599467 9.855859 44 H 3.363593 5.099478 4.955984 9.799464 6.064718 45 H 2.570053 3.919316 3.501420 8.039241 4.420371 46 H 2.772232 4.812526 4.207005 8.592383 5.106195 47 H 2.698705 4.503842 4.416067 9.461400 5.608332 48 H 3.440160 5.718013 5.414208 10.252390 6.540132 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012322 9.052145 9.014315 7.922930 6.718121 27 C 8.692143 9.598382 9.362287 8.159005 7.080249 28 C 10.075373 10.982270 10.724399 9.501496 8.446411 29 C 10.825147 11.831699 11.701236 10.534192 9.397798 30 C 10.295009 11.401541 11.433202 10.360118 9.134942 31 C 8.937167 10.067618 10.158348 9.135140 7.878167 32 H 7.880270 8.311955 8.044951 7.305230 6.819333 33 H 9.037153 9.991924 10.050014 9.160548 8.115501 34 H 5.110736 5.994691 5.835181 4.726569 3.549372 35 H 6.792851 8.061731 8.388440 7.536653 6.163747 36 H 2.942332 4.260800 5.270695 5.277381 4.277880 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256302 9.047665 8.679524 7.423658 6.446598 42 H 11.903500 12.899100 12.741061 11.554609 10.439824 43 H 11.018194 12.176881 12.292362 11.266026 10.008225 44 H 7.000136 8.154182 8.478692 7.726740 6.501427 45 H 5.336871 6.428471 6.730354 6.030508 4.854738 46 H 6.465620 7.451444 7.321039 6.159144 4.928330 47 H 6.815418 7.970567 8.111165 7.135690 5.820620 48 H 7.845771 8.947521 8.940212 7.825698 6.543634 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384112 32 H 5.588971 5.528944 6.322410 7.096233 7.144132 33 H 3.023822 3.480664 3.855750 3.864079 3.446800 34 H 3.197692 3.607133 4.991969 5.875993 5.636103 35 H 2.754824 4.036847 4.995663 5.051040 4.095082 36 H 7.296105 8.320883 9.608740 10.028326 9.201683 37 H 8.305309 9.125401 10.493551 11.128375 10.474041 38 H 10.022495 10.613276 11.997764 12.816793 12.340957 39 H 8.154243 8.206747 9.497238 10.623166 10.590191 40 H 5.914914 6.162781 7.507618 8.508312 8.336452 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742125 3.978639 4.912120 4.969504 4.043586 45 H 3.460850 4.470142 5.690295 6.118080 5.425900 46 H 3.332965 3.680904 4.777378 5.484315 5.256255 47 H 4.013244 4.746114 5.673320 5.998702 5.435539 48 H 2.670723 3.206771 3.962159 4.280343 3.887623 31 32 33 34 35 31 C 0.000000 32 H 6.439362 0.000000 33 H 2.994048 4.160184 0.000000 34 H 4.436748 4.953803 4.880524 0.000000 35 H 2.819290 7.125997 4.743060 3.509942 0.000000 36 H 7.838011 8.775843 8.548812 5.263601 5.209432 37 H 9.094853 8.332815 9.212038 5.639292 6.803572 38 H 10.992844 9.053446 10.825973 7.014370 8.929200 39 H 9.440670 7.361034 9.436527 5.011193 8.075684 40 H 7.137037 6.476360 7.538082 2.776217 5.624055 41 H 3.366582 5.174910 4.046754 3.163917 4.519901 42 H 3.386850 7.860337 4.626241 6.928846 6.059035 43 H 2.134960 7.939549 3.984789 6.557968 4.567213 44 H 2.809866 5.157838 2.720551 3.624603 2.575040 45 H 4.109251 4.588655 3.807002 2.528583 3.066313 46 H 4.263253 7.366520 6.151114 2.671096 3.060888 47 H 4.439923 8.572599 6.761853 3.919021 2.516863 48 H 3.085716 7.837844 5.633261 3.762639 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338266 0.000000 38 H 4.727924 2.459891 0.000000 39 H 6.287892 4.955361 4.299528 0.000000 40 H 4.742979 4.295670 4.955472 2.474565 0.000000 41 H 8.228336 8.801315 10.084835 7.368856 5.484625 42 H 11.092427 12.211515 13.888539 11.603252 9.530789 43 H 9.706873 11.113058 13.084254 11.548874 9.251653 44 H 5.990014 6.998956 8.950049 8.253367 6.082938 45 H 4.825411 5.436169 7.239979 6.608360 4.563936 46 H 5.823890 6.904149 8.479699 6.379547 4.038254 47 H 5.396291 7.008750 8.906553 7.545443 5.146863 48 H 6.716034 8.127198 9.938998 8.087329 5.699854 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460336 5.965961 4.524029 0.000000 45 H 4.538970 7.172951 6.080328 1.773376 0.000000 46 H 3.519517 6.445629 6.091328 4.761691 4.401847 47 H 4.914015 6.919822 6.017096 4.919059 4.847800 48 H 3.562761 5.182928 4.587410 4.429208 4.751766 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729498 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5805226275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5380718550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000019 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 5.77D-15 for 1821. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2958 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1821. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3666 3577. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000122 0.000000285 0.000000185 2 9 0.000000143 0.000001066 0.000000693 3 9 -0.000000354 0.000000799 0.000000053 4 8 -0.000000147 0.000000109 0.000000041 5 7 0.000000195 -0.000000228 0.000000437 6 7 0.000000425 -0.000000435 0.000000340 7 7 0.000000573 -0.000000321 0.000000648 8 7 -0.000000149 -0.000000223 -0.000000038 9 7 0.000000018 -0.000002013 -0.000001071 10 6 0.000000702 -0.000000295 0.000000496 11 6 0.000000548 0.000000096 0.000000910 12 6 0.000000565 0.000000094 0.000000468 13 6 0.000000020 0.000000382 0.000000135 14 6 -0.000000049 0.000000504 -0.000000001 15 6 -0.000000474 0.000000765 -0.000000103 16 6 -0.000000032 0.000000212 -0.000000056 17 6 0.000000121 -0.000000172 -0.000000008 18 6 -0.000000069 -0.000000140 -0.000000267 19 6 -0.000000481 -0.000001683 -0.000001268 20 6 -0.000000236 -0.000000777 -0.000000463 21 6 0.000000013 -0.000000876 -0.000000442 22 6 0.000000114 -0.000001322 -0.000000634 23 6 -0.000000133 -0.000001537 -0.000000881 24 6 -0.000000153 -0.000001135 -0.000000706 25 6 -0.000000340 -0.000000716 -0.000000815 26 6 0.000000050 0.000000680 0.000000254 27 6 -0.000000142 0.000000604 0.000000056 28 6 -0.000000098 0.000000876 0.000000282 29 6 -0.000000049 0.000001196 0.000000485 30 6 -0.000000055 0.000001242 0.000000775 31 6 0.000000012 0.000000946 0.000000420 32 1 0.000000675 -0.000000812 0.000000421 33 1 0.000000481 0.000000378 0.000000789 34 1 -0.000000094 -0.000000099 -0.000000177 35 1 -0.000000130 0.000000808 0.000000251 36 1 0.000000070 -0.000000227 -0.000000108 37 1 0.000000202 -0.000000890 -0.000000291 38 1 0.000000137 -0.000001390 -0.000000583 39 1 -0.000000343 -0.000001253 -0.000001072 40 1 -0.000000328 -0.000000592 -0.000000630 41 1 -0.000000294 0.000000370 -0.000000166 42 1 -0.000000122 0.000001407 0.000000488 43 1 0.000000118 0.000001500 0.000000873 44 1 0.000000336 0.000000389 0.000000595 45 1 0.000000354 0.000000012 0.000000366 46 1 -0.000000552 0.000000563 -0.000000410 47 1 -0.000000459 0.000000896 -0.000000206 48 1 -0.000000465 0.000000961 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000369 RMS 0.000000091 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 104 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 DE= -1.15D-10 DEPred=-5.98D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00166 0.00359 0.00415 0.00436 Eigenvalues --- 0.00607 0.00736 0.00869 0.00882 0.01120 Eigenvalues --- 0.01477 0.01583 0.01787 0.01875 0.01949 Eigenvalues --- 0.02002 0.02019 0.02076 0.02136 0.02141 Eigenvalues --- 0.02165 0.02213 0.02245 0.02287 0.02379 Eigenvalues --- 0.02495 0.02535 0.02571 0.02744 0.02901 Eigenvalues --- 0.03285 0.03306 0.03423 0.04363 0.04404 Eigenvalues --- 0.04773 0.04900 0.05062 0.05208 0.05273 Eigenvalues --- 0.05454 0.05726 0.06558 0.06689 0.06936 Eigenvalues --- 0.08111 0.08232 0.08499 0.08979 0.09327 Eigenvalues --- 0.11830 0.12239 0.12842 0.13065 0.13651 Eigenvalues --- 0.14209 0.14694 0.14799 0.14829 0.15200 Eigenvalues --- 0.15298 0.15684 0.15723 0.15835 0.16236 Eigenvalues --- 0.16914 0.17713 0.18454 0.18949 0.19624 Eigenvalues --- 0.19900 0.20117 0.21133 0.21539 0.22139 Eigenvalues --- 0.22285 0.22764 0.22997 0.23774 0.23984 Eigenvalues --- 0.24242 0.24878 0.26304 0.26486 0.27585 Eigenvalues --- 0.28216 0.28474 0.29866 0.30484 0.30601 Eigenvalues --- 0.31574 0.32055 0.33182 0.33793 0.33993 Eigenvalues --- 0.34168 0.34351 0.34671 0.35001 0.35196 Eigenvalues --- 0.35377 0.35418 0.35548 0.35715 0.35793 Eigenvalues --- 0.36010 0.36596 0.36893 0.37023 0.37304 Eigenvalues --- 0.37989 0.38622 0.38702 0.39426 0.41152 Eigenvalues --- 0.42024 0.42852 0.43783 0.44325 0.45158 Eigenvalues --- 0.45464 0.46202 0.46757 0.47320 0.48002 Eigenvalues --- 0.49069 0.49748 0.50335 0.50927 0.51557 Eigenvalues --- 0.52026 0.53401 0.54475 0.56584 0.60355 Eigenvalues --- 0.61361 0.64771 1.26196 Eigenvalue 1 is 5.41D-09 Eigenvector: D74 D76 D73 D75 D65 1 0.38520 0.37092 0.29240 0.27811 0.22657 D66 D63 D64 D67 D68 1 0.21519 0.21296 0.20159 0.18091 0.16954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 202 201 200 199 198 RFO step: Lambda=-5.03170194D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.32766 -0.12971 1.18412 0.03804 0.23520 Iteration 1 RMS(Cart)= 0.00007481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 -0.00001 -0.00001 3.27888 R2 3.24821 0.00000 0.00000 -0.00001 -0.00001 3.24820 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00001 0.00001 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00001 0.00001 2.60681 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06085 R21 2.95600 0.00000 0.00000 -0.00001 -0.00001 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 -0.00001 -0.00001 2.84635 R25 2.06456 0.00000 0.00000 -0.00001 -0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 -0.00001 -0.00001 1.78666 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 -0.00001 -0.00001 1.95872 A9 2.01091 0.00000 0.00000 0.00001 0.00001 2.01092 A10 2.12208 0.00000 0.00000 0.00000 -0.00001 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20989 A15 1.95482 0.00000 0.00000 -0.00001 -0.00001 1.95481 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00001 0.00001 1.92898 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00001 0.00001 1.90705 A26 1.92706 0.00000 0.00000 -0.00001 -0.00001 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94247 A28 1.92715 0.00000 0.00000 -0.00001 -0.00001 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00001 0.00001 1.91546 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88933 A33 1.92060 0.00000 0.00000 0.00001 0.00001 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 -0.00001 -0.00001 1.92813 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89977 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98443 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07731 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10086 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00001 0.00001 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00001 0.00001 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 -0.00001 -0.00001 2.08380 A65 2.09345 0.00000 0.00000 0.00001 0.00001 2.09346 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11999 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08473 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00000 -0.00001 -0.00001 3.14024 A85 3.14358 0.00000 0.00000 0.00001 0.00001 3.14359 D1 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D2 3.12893 0.00000 0.00000 0.00001 0.00001 3.12894 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11072 0.00000 0.00000 0.00001 0.00001 -3.11071 D5 1.21920 0.00000 -0.00001 0.00001 0.00001 1.21921 D6 -0.89758 0.00000 -0.00001 0.00001 0.00001 -0.89757 D7 -2.99647 0.00000 -0.00001 0.00002 0.00001 -2.99645 D8 0.00641 0.00000 0.00000 0.00001 0.00001 0.00642 D9 3.08282 0.00000 0.00000 0.00001 0.00001 3.08283 D10 -0.00808 0.00000 0.00000 -0.00002 -0.00002 -0.00810 D11 3.13788 0.00000 0.00000 -0.00001 -0.00001 3.13787 D12 -3.07707 0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00001 0.00001 3.13879 D87 -3.11428 0.00000 0.00000 0.00000 0.00000 -3.11427 D88 0.01722 0.00000 0.00000 0.00002 0.00002 0.01724 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D90 0.00181 0.00000 0.00000 -0.00001 -0.00001 0.00179 D91 0.00830 0.00000 0.00000 -0.00001 -0.00001 0.00829 D92 -3.12974 0.00000 0.00000 -0.00003 -0.00002 -3.12976 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 -0.00001 -0.00001 0.00054 D95 -0.00536 0.00000 0.00000 0.00002 0.00002 -0.00535 D96 3.13858 0.00000 0.00000 0.00001 0.00001 3.13859 D97 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00286 0.00000 0.00000 0.00001 0.00001 0.00287 D101 -3.10716 0.00000 0.00000 -0.00002 -0.00001 -3.10717 D102 0.02516 0.00000 0.00000 -0.00002 -0.00002 0.02514 D103 0.00085 0.00000 0.00000 -0.00001 -0.00001 0.00084 D104 3.13316 0.00000 0.00000 -0.00001 -0.00001 3.13315 D105 -0.02554 0.00000 0.00000 0.00002 0.00002 -0.02552 D106 3.10529 0.00000 0.00000 0.00003 0.00002 3.10531 D107 -3.13267 0.00000 0.00000 0.00001 0.00001 -3.13266 D108 -0.00185 0.00000 0.00000 0.00002 0.00002 -0.00183 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 -0.00001 -0.00001 0.00072 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 -0.00001 -0.00001 -3.13151 D113 -3.14111 0.00000 0.00000 0.00001 0.00001 -3.14109 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00002 0.00002 -0.00134 D116 3.13887 0.00000 0.00000 0.00001 0.00001 3.13888 D117 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00038 D118 3.14130 0.00000 0.00000 -0.00001 -0.00001 3.14129 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00000 -0.00001 3.13225 D122 0.00124 0.00000 0.00000 -0.00001 -0.00001 0.00123 D123 -0.00867 0.00000 0.00000 -0.00001 -0.00001 -0.00868 D124 -3.13969 0.00000 0.00000 -0.00001 -0.00001 -3.13970 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 0.000075 0.000004 NO Predicted change in Energy=-2.131979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989242 7.925959 6.668444 2 9 0 -2.028074 10.802598 2.837276 3 9 0 2.391028 9.503425 -0.018451 4 8 0 1.075333 8.397833 4.446906 5 7 0 1.120137 11.156053 5.091868 6 7 0 2.129755 10.893241 5.951694 7 7 0 2.734149 12.507234 4.485955 8 7 0 -0.506279 7.357938 6.483799 9 7 0 3.780715 4.283812 11.991873 10 6 0 3.069035 11.728021 5.548407 11 6 0 1.502064 12.113202 4.226222 12 6 0 -0.106739 10.393196 5.136846 13 6 0 -0.065829 9.168238 4.182013 14 6 0 -1.361341 8.310753 4.364311 15 6 0 -1.360394 7.093208 3.428857 16 6 0 -1.492495 7.854233 5.793680 17 6 0 -2.205991 7.240243 8.036231 18 6 0 -0.887169 7.011820 7.763661 19 6 0 2.993686 4.748775 11.278678 20 6 0 0.112525 6.436689 8.682812 21 6 0 -0.104864 6.412712 10.065324 22 6 0 0.834198 5.857718 10.919698 23 6 0 2.016717 5.323033 10.396643 24 6 0 2.249588 5.351189 9.017808 25 6 0 1.301569 5.904993 8.171591 26 6 0 0.050719 9.656802 2.740809 27 6 0 1.176464 9.341471 1.982406 28 6 0 1.295281 9.822055 0.688293 29 6 0 0.326993 10.619286 0.100312 30 6 0 -0.801678 10.940750 0.845895 31 6 0 -0.918392 10.458461 2.138003 32 1 0 4.028744 11.781416 6.042038 33 1 0 0.858202 12.485144 3.442132 34 1 0 0.938930 7.978473 5.313652 35 1 0 -2.220413 8.942525 4.126715 36 1 0 -2.753899 7.027446 8.941887 37 1 0 -1.005970 6.847091 10.484575 38 1 0 0.661422 5.844383 11.989717 39 1 0 3.167919 4.938682 8.615835 40 1 0 1.476295 5.924215 7.102355 41 1 0 1.956682 8.728723 2.413368 42 1 0 0.456147 10.978412 -0.913398 43 1 0 -1.590995 11.560719 0.437799 44 1 0 -0.943705 11.046091 4.885636 45 1 0 -0.221469 10.056412 6.167728 46 1 0 -0.473863 6.482396 3.610596 47 1 0 -2.250488 6.482251 3.596820 48 1 0 -1.354371 7.413686 2.384639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886384 0.000000 3 F 8.726412 5.419547 0.000000 4 O 4.656035 4.243223 4.784642 0.000000 5 N 5.459496 3.888361 5.519212 2.832977 0.000000 6 N 5.960086 5.195706 6.135347 3.098912 1.351925 7 N 7.649088 5.320028 5.424968 4.431746 2.190400 8 N 2.553791 5.242011 7.434834 2.780613 4.359860 9 N 9.350746 12.650820 13.169034 9.009483 10.095367 10 C 7.239674 5.846979 6.033111 4.034638 2.081773 11 C 6.608274 4.013569 5.061466 3.746301 1.345863 12 C 4.091683 3.024427 5.797207 2.419666 1.445406 13 C 4.033850 2.886150 4.877744 1.402120 2.487119 14 C 2.847307 2.997609 5.891633 2.439628 3.844842 15 C 3.720423 3.815146 5.636155 2.944696 5.042355 16 C 1.735111 4.209516 7.182092 2.950091 4.268536 17 C 1.718874 6.304853 9.546333 4.999036 5.921653 18 C 2.540445 6.319884 8.804313 4.095523 5.323760 19 C 8.194155 11.537942 12.271715 7.979274 9.101649 20 C 3.987049 7.603527 9.503074 4.766129 6.015194 21 C 4.706203 8.672630 10.838104 6.074553 6.981059 22 C 6.080253 9.897979 11.634346 6.957541 7.881480 23 C 6.762715 10.174969 11.228979 6.763133 7.935277 24 C 6.292399 9.285215 9.945604 5.617300 7.098247 25 C 4.975421 7.970444 9.011793 4.487618 6.090258 26 C 5.259610 2.375613 3.621338 2.354910 2.986451 27 C 6.427732 3.624191 2.346236 2.640917 3.600643 28 C 7.597008 4.077289 1.342264 4.025414 4.604530 29 C 7.835291 3.615372 2.349360 4.938395 5.082600 30 C 6.912053 2.342804 3.606435 4.791333 4.665620 31 C 5.588102 1.356026 4.063822 3.681325 3.656166 32 H 8.031753 6.921967 6.678389 4.766100 3.123123 33 H 6.782189 3.395203 4.818282 4.214597 2.134648 34 H 4.155569 4.786568 5.732834 0.972480 3.190461 35 H 2.843394 2.271457 6.225946 3.355764 4.121954 36 H 2.455861 7.214214 10.624896 6.061834 6.846620 37 H 4.433980 8.670174 11.353821 6.571915 7.222795 38 H 6.780578 10.751021 12.671867 7.974047 8.718060 39 H 7.115250 9.735276 9.797517 5.807290 7.434209 40 H 4.912869 7.366826 8.022055 3.651160 5.616141 41 H 6.573604 4.512088 2.588931 2.240879 3.710269 42 H 8.869752 4.502201 2.592351 5.981274 6.044473 43 H 7.347619 2.554070 4.505233 5.760736 5.401328 44 H 4.134955 2.330435 6.127833 3.358909 2.077033 45 H 3.528472 3.861674 6.737933 2.719155 2.041223 46 H 4.214433 4.655937 5.523061 2.601600 5.155393 47 H 3.473460 4.392240 6.613724 3.931054 5.953209 48 H 4.613698 3.484749 4.916286 3.335409 5.239999 6 7 8 9 10 6 N 0.000000 7 N 2.262445 0.000000 8 N 4.441866 6.403671 0.000000 9 N 9.104613 11.182968 7.626759 0.000000 10 C 1.319752 1.359458 5.723238 9.871220 0.000000 11 C 2.204440 1.319377 5.634061 11.260415 2.086130 12 C 2.432269 3.600481 3.344653 9.971373 3.469393 13 C 3.305752 4.368198 2.961317 9.982356 4.271638 14 C 4.623504 5.865006 2.476130 10.041748 5.719095 15 C 5.743353 6.869819 3.183122 10.375402 6.752320 16 C 4.730881 6.420676 1.301997 8.886634 5.989486 17 C 6.040562 8.046778 2.304977 7.760686 7.359030 18 C 5.239321 7.352338 1.379464 6.863596 6.542282 19 C 8.177872 10.315140 6.484469 1.159419 9.030590 20 C 5.602596 7.831860 2.463184 5.388913 6.823756 21 C 6.480017 8.736850 3.725843 4.831308 7.663464 22 C 7.191385 9.445577 4.870805 3.508376 8.264728 23 C 7.127241 9.330792 5.081013 2.595463 8.101644 24 C 6.334805 8.484189 4.247710 3.511226 7.305630 25 C 5.522359 7.695829 2.868450 4.834144 6.626665 26 C 4.020070 4.286175 4.427753 11.329787 4.613328 27 C 4.367151 4.326222 5.198901 11.513100 4.689756 28 C 5.435732 4.868548 6.550220 12.830450 5.513585 29 C 6.128922 5.347207 7.216622 13.909553 6.199180 30 C 5.887677 5.310930 6.686536 13.767570 6.141321 31 C 4.901476 4.801187 5.354346 12.542194 5.398352 32 H 2.098374 2.150391 6.350491 9.574765 1.080538 33 H 3.232477 2.146912 6.115700 12.202500 3.146016 34 H 3.212637 4.941414 1.960341 8.144010 4.318746 35 H 5.104881 6.114237 3.317381 10.935166 6.144791 36 H 6.909103 8.944388 3.347121 7.715642 8.216914 37 H 6.837478 9.055890 4.064094 5.635131 8.049528 38 H 8.006540 10.246766 5.828336 3.487890 9.050098 39 H 6.605467 8.632905 4.888569 3.493137 7.450773 40 H 5.142203 7.194713 2.523642 5.648775 6.215766 41 H 4.151487 4.379180 4.951124 10.715973 4.479016 42 H 7.066661 6.056368 8.291720 14.913633 7.010279 43 H 6.685248 5.999194 7.442720 14.673284 6.918250 44 H 3.256686 3.977599 4.043259 10.887937 4.123879 45 H 2.505037 4.191726 2.731809 9.124750 3.742360 46 H 5.631618 6.881589 3.003818 9.653031 6.619956 47 H 6.647465 7.870043 3.484787 10.568134 7.721665 48 H 6.080322 6.861177 4.186344 11.334204 6.941861 11 12 13 14 15 11 C 0.000000 12 C 2.525056 0.000000 13 C 3.336624 1.553673 0.000000 14 C 4.762015 2.550962 1.564246 0.000000 15 C 5.833507 3.921580 2.559080 1.535411 0.000000 16 C 5.437199 2.966156 2.521796 1.506223 2.487769 17 C 7.211906 4.770158 4.811700 3.916941 4.686635 18 C 6.651768 4.352348 4.260627 3.669829 4.361317 19 C 10.305186 8.899114 8.902524 8.914169 9.277611 20 C 7.349478 5.317509 5.267861 4.932935 5.495866 21 C 8.317026 6.335152 6.496753 6.138635 6.788382 22 C 9.185846 7.409272 7.560820 7.335590 7.902871 23 C 9.189416 7.607962 7.598962 7.531718 7.942823 24 C 8.321233 6.784982 6.581484 6.591878 6.877715 25 C 7.358533 5.597944 5.332474 5.232032 5.566995 26 C 3.216638 2.511585 1.526220 2.538015 3.006104 27 C 3.580952 3.564158 2.532108 3.629918 3.685452 28 C 4.220078 4.699094 3.806071 4.780668 4.691472 29 C 4.542655 5.060229 4.349728 5.134344 5.134171 30 C 4.255406 4.381211 3.848760 4.428245 4.667701 31 C 3.599643 3.107425 2.563106 3.124948 3.631335 32 H 3.129118 4.455193 5.201338 6.626710 7.605972 33 H 1.080600 2.859968 3.521807 4.816880 5.830550 34 H 4.312263 2.637342 1.925016 2.510559 3.102102 35 H 4.890801 2.755436 2.167081 1.092517 2.155600 36 H 8.137300 5.728357 5.870700 4.953817 5.686799 37 H 8.555066 6.479327 6.781878 6.302874 7.068900 38 H 10.013822 8.260969 8.516874 8.265674 8.884572 39 H 8.574236 7.251102 6.928567 7.068276 7.214731 40 H 6.824689 5.132350 4.629280 4.609190 4.786224 41 H 3.866241 3.800725 2.722467 3.871712 3.835247 42 H 5.366319 6.104487 5.432531 6.186589 6.103262 43 H 4.921829 5.064303 4.697790 5.102207 5.381287 44 H 2.748698 1.090821 2.189083 2.815720 4.233334 45 H 3.312160 1.090552 2.180858 2.756619 4.192748 46 H 5.999106 4.214092 2.776105 2.167624 1.091815 47 H 6.795984 4.718349 3.511368 2.173256 1.092587 48 H 5.799664 4.243666 2.823003 2.173448 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432098 0.000000 18 C 2.226411 1.365929 0.000000 19 C 7.736594 6.614946 5.704187 0.000000 20 C 3.596193 2.537574 1.474789 4.229499 0.000000 21 C 4.717038 3.035912 2.503714 3.720474 1.399704 22 C 5.972909 4.412313 3.775662 2.453979 2.420678 23 C 6.317342 5.203701 4.268155 1.436045 2.793456 24 C 5.537456 4.938036 3.764282 2.455223 2.420242 25 C 4.154611 3.755555 2.486373 3.722108 1.399241 26 C 3.866624 6.242915 5.753660 10.278374 6.758724 27 C 4.884775 7.246031 6.565726 10.526909 7.380052 28 C 6.140765 8.539137 7.919681 11.865033 8.761960 29 C 6.585627 8.989591 8.556571 12.904651 9.549839 30 C 5.872341 8.207727 7.956084 12.711738 9.085130 31 C 4.524993 6.841340 6.597600 11.465461 7.750610 32 H 6.780009 7.966867 7.062523 8.829030 7.132781 33 H 5.700955 7.616037 7.188825 11.217092 8.037697 34 H 2.481469 4.224683 3.204933 7.087630 3.796219 35 H 2.119673 4.264070 4.328110 9.794128 5.699108 36 H 3.490835 1.079675 2.207520 6.609665 2.938112 37 H 4.822400 2.754815 2.728484 4.585933 2.160049 38 H 6.860738 5.079422 4.649795 2.673086 3.404076 39 H 6.179357 5.874694 4.633340 2.675285 3.403519 40 H 3.775091 4.020358 2.684431 4.596281 2.149498 41 H 4.907959 7.152622 6.297688 9.772874 6.925334 42 H 7.651313 10.057671 9.634817 13.924589 10.622267 43 H 6.514076 8.762471 8.651942 13.599504 9.855856 44 H 3.363580 5.099421 4.955963 9.799501 6.064714 45 H 2.570021 3.919240 3.501385 8.039281 4.420361 46 H 2.772256 4.812572 4.207025 8.592369 5.106203 47 H 2.698718 4.503876 4.416066 9.461355 5.608317 48 H 3.440162 5.718027 5.414208 10.252379 6.540129 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787035 2.424271 1.398646 0.000000 25 C 2.412894 2.787968 2.408521 1.386189 0.000000 26 C 8.012293 9.052133 9.014349 7.923007 6.718191 27 C 8.692123 9.598379 9.362332 8.159095 7.080328 28 C 10.075353 10.982269 10.724446 9.501587 8.446488 29 C 10.825120 11.831691 11.701278 10.534275 9.397867 30 C 10.294977 11.401527 11.433236 10.360191 9.135005 31 C 8.937132 10.067600 10.158376 9.135208 7.878228 32 H 7.880135 8.311852 8.044970 7.305369 6.819445 33 H 9.037068 9.991864 10.050036 9.160646 8.115587 34 H 5.110724 5.994691 5.835219 4.726649 3.549457 35 H 6.792833 8.061718 8.388444 7.536670 6.163764 36 H 2.942345 4.260803 5.270684 5.277356 4.277860 37 H 1.084642 2.134106 3.386314 3.871407 3.400321 38 H 2.147901 1.083960 2.155577 3.405548 3.871892 39 H 3.871032 3.405681 2.155057 1.084009 2.148108 40 H 3.393799 3.871539 3.392021 2.143665 1.083588 41 H 8.256289 9.047667 8.679574 7.423755 6.446685 42 H 11.903474 12.899093 12.741103 11.554692 10.439892 43 H 11.018157 12.176863 12.292391 11.266094 10.008281 44 H 7.000073 8.154144 8.478720 7.726828 6.501511 45 H 5.336797 6.428428 6.730384 6.030605 4.854832 46 H 6.465642 7.451458 7.321034 6.159119 4.928309 47 H 6.815429 7.970563 8.111129 7.135621 5.820555 48 H 7.845772 8.947519 8.940206 7.825685 6.543622 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406048 1.385571 0.000000 29 C 2.823992 2.428310 1.385237 0.000000 30 C 2.442499 2.786107 2.381922 1.390371 0.000000 31 C 1.394707 2.379138 2.721584 2.393540 1.384113 32 H 5.588987 5.528964 6.322460 7.096310 7.144199 33 H 3.023806 3.480628 3.855737 3.864114 3.446853 34 H 3.197691 3.607130 4.991966 5.875991 5.636102 35 H 2.754808 4.036830 4.995641 5.051012 4.095057 36 H 7.296079 8.320868 9.608721 10.028293 9.201641 37 H 8.305238 9.125340 10.493489 11.128304 10.473964 38 H 10.022464 10.613254 11.997743 12.816766 12.340923 39 H 8.154356 8.206877 9.497370 10.623289 10.590302 40 H 5.915028 6.162907 7.507738 8.508419 8.336551 41 H 2.145051 1.081633 2.146792 3.402991 3.867634 42 H 3.906949 3.403544 2.146327 1.083171 2.163020 43 H 3.409395 3.869069 3.378799 2.163069 1.083478 44 H 2.742132 3.978642 4.912129 4.969524 4.043609 45 H 3.460859 4.470154 5.690313 6.118102 5.425919 46 H 3.332952 3.680882 4.777348 5.484280 5.256231 47 H 4.013238 4.746100 5.673297 5.998669 5.435517 48 H 2.670712 3.206754 3.962132 4.280304 3.887594 31 32 33 34 35 31 C 0.000000 32 H 6.439398 0.000000 33 H 2.994074 4.160178 0.000000 34 H 4.436747 4.953773 4.880491 0.000000 35 H 2.819272 7.125989 4.743066 3.509938 0.000000 36 H 7.837971 8.775739 8.548746 5.263604 5.209416 37 H 9.094774 8.332589 9.211883 5.639247 6.803536 38 H 10.992806 9.053292 10.825878 7.014356 8.929180 39 H 9.440773 7.361281 9.436689 5.011301 8.075709 40 H 7.137135 6.476579 7.538241 2.776364 5.624080 41 H 3.366582 5.174903 4.046692 3.163912 4.519889 42 H 3.386850 7.860429 4.626286 6.928843 6.059006 43 H 2.134962 7.939626 3.984864 6.557968 4.567188 44 H 2.809882 5.157830 2.720560 3.624609 2.575060 45 H 4.109260 4.588654 3.807007 2.528596 3.066309 46 H 4.263242 7.366478 6.151079 2.671073 3.060891 47 H 4.439918 8.572571 6.761849 3.919002 2.516871 48 H 3.085702 7.837828 5.633246 3.762623 2.474309 36 37 38 39 40 36 H 0.000000 37 H 2.338305 0.000000 38 H 4.727930 2.459893 0.000000 39 H 6.287859 4.955357 4.299523 0.000000 40 H 4.742946 4.295666 4.955471 2.474569 0.000000 41 H 8.228334 8.801262 10.084818 7.368996 5.484764 42 H 11.092393 12.211444 13.888512 11.603376 9.530892 43 H 9.706823 11.112976 13.084214 11.548978 9.251743 44 H 5.989949 6.998828 8.949981 8.253501 6.083080 45 H 4.825329 5.436023 7.239906 6.608505 4.564097 46 H 5.823943 6.904182 8.479717 6.379502 4.038200 47 H 5.396332 7.008787 8.906560 7.545346 5.146755 48 H 6.716052 8.127199 9.938996 8.087309 5.699828 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950666 2.521032 0.000000 44 H 4.460331 5.965983 4.524056 0.000000 45 H 4.538977 7.172976 6.080347 1.773372 0.000000 46 H 3.519501 6.445588 6.091304 4.761701 4.401842 47 H 4.914008 6.919783 6.017073 4.919081 4.847794 48 H 3.562755 5.182885 4.587380 4.429221 4.751760 46 47 48 46 H 0.000000 47 H 1.776678 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327650 0.0729493 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5814043673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5389536058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000001 0.000032 -0.000036 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3550 3338. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3290 3007. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000002840 0.000001058 -0.000000232 2 9 0.000000135 0.000000893 0.000000084 3 9 -0.000001409 0.000001116 0.000000643 4 8 0.000000719 -0.000000170 -0.000000456 5 7 -0.000004670 -0.000002227 -0.000000927 6 7 -0.000001704 0.000002666 -0.000001805 7 7 0.000002119 -0.000001360 0.000000414 8 7 -0.000001571 -0.000001282 0.000003851 9 7 0.000000820 -0.000002096 -0.000000942 10 6 0.000005403 0.000000124 0.000002103 11 6 -0.000001595 -0.000001598 0.000004659 12 6 0.000004451 0.000000085 -0.000000147 13 6 -0.000000114 0.000002351 -0.000000654 14 6 0.000001361 -0.000000959 0.000000491 15 6 -0.000002108 0.000000786 0.000000189 16 6 0.000001036 -0.000001692 -0.000001374 17 6 0.000002345 -0.000001343 0.000001349 18 6 0.000000361 0.000001163 -0.000001818 19 6 -0.000001437 -0.000002079 -0.000000211 20 6 -0.000002105 -0.000001723 -0.000000059 21 6 -0.000000603 0.000000091 -0.000001189 22 6 -0.000000406 -0.000001773 0.000000266 23 6 -0.000001237 -0.000001840 -0.000001123 24 6 0.000002245 -0.000000387 -0.000002591 25 6 -0.000001874 0.000000130 -0.000002711 26 6 0.000000652 0.000001206 0.000001109 27 6 0.000001364 0.000000379 -0.000000533 28 6 0.000000278 -0.000000166 0.000000349 29 6 0.000001503 0.000001305 0.000000501 30 6 -0.000000466 0.000000785 0.000002029 31 6 -0.000000874 0.000001629 0.000000219 32 1 0.000001573 -0.000000544 0.000000822 33 1 -0.000000469 0.000001015 -0.000000117 34 1 -0.000000117 -0.000000503 0.000000758 35 1 -0.000002101 0.000001747 -0.000000873 36 1 0.000000579 -0.000000030 -0.000000497 37 1 0.000000913 -0.000001471 -0.000000335 38 1 0.000000438 -0.000000870 0.000000491 39 1 0.000000579 -0.000001768 -0.000001359 40 1 0.000000396 -0.000000709 0.000000422 41 1 -0.000000948 0.000000696 -0.000000659 42 1 -0.000000384 0.000001591 0.000000292 43 1 -0.000000188 0.000001647 0.000000871 44 1 -0.000000307 0.000001011 -0.000000298 45 1 0.000001240 0.000000230 -0.000000581 46 1 -0.000001037 0.000001010 0.000000098 47 1 0.000000528 0.000001388 -0.000000241 48 1 -0.000000472 0.000000490 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005403 RMS 0.000001463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003748 RMS 0.000000878 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 105 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 DE= 4.23D-10 DEPred=-2.13D-11 R=-1.99D+01 Trust test=-1.99D+01 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 0 Eigenvalues --- 0.00000 0.00158 0.00318 0.00319 0.00436 Eigenvalues --- 0.00643 0.00710 0.00873 0.00971 0.01403 Eigenvalues --- 0.01417 0.01504 0.01636 0.01802 0.01892 Eigenvalues --- 0.01919 0.02003 0.02065 0.02118 0.02145 Eigenvalues --- 0.02169 0.02209 0.02253 0.02288 0.02290 Eigenvalues --- 0.02376 0.02486 0.02533 0.02621 0.02775 Eigenvalues --- 0.02811 0.03347 0.03441 0.03814 0.04376 Eigenvalues --- 0.04585 0.04668 0.04955 0.05058 0.05328 Eigenvalues --- 0.05369 0.05559 0.05989 0.06471 0.06806 Eigenvalues --- 0.07811 0.07956 0.08192 0.08733 0.09422 Eigenvalues --- 0.11807 0.11974 0.13048 0.13192 0.13390 Eigenvalues --- 0.13744 0.14111 0.14592 0.14741 0.15456 Eigenvalues --- 0.15517 0.15668 0.15773 0.16061 0.16216 Eigenvalues --- 0.16839 0.17265 0.18377 0.19060 0.19633 Eigenvalues --- 0.19872 0.20554 0.20578 0.21462 0.21737 Eigenvalues --- 0.22072 0.22276 0.22611 0.22882 0.23567 Eigenvalues --- 0.23881 0.24386 0.24517 0.25024 0.26540 Eigenvalues --- 0.27099 0.27950 0.29256 0.29818 0.29904 Eigenvalues --- 0.31320 0.31739 0.32336 0.33178 0.34077 Eigenvalues --- 0.34279 0.34469 0.34840 0.34925 0.35155 Eigenvalues --- 0.35259 0.35489 0.35576 0.35688 0.35762 Eigenvalues --- 0.35909 0.36378 0.36461 0.36685 0.36917 Eigenvalues --- 0.36983 0.37718 0.38253 0.38649 0.39491 Eigenvalues --- 0.41289 0.42121 0.43124 0.43640 0.43911 Eigenvalues --- 0.45420 0.46038 0.46275 0.47139 0.47509 Eigenvalues --- 0.48433 0.48839 0.49115 0.50315 0.51204 Eigenvalues --- 0.51673 0.52075 0.52581 0.54126 0.58549 Eigenvalues --- 0.58829 0.64901 1.26486 Eigenvalue 1 is 2.96D-07 Eigenvector: D73 D63 A85 D74 D75 1 -0.31002 0.26654 0.25894 -0.24503 -0.20541 D67 D65 D27 D9 R18 1 0.18388 0.17959 0.16323 0.15902 -0.15264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 203 202 201 200 199 RFO step: Lambda=-3.44868206D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02296 0.18488 0.20133 0.63321 -0.04239 Iteration 1 RMS(Cart)= 0.00008003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27888 0.00000 0.00001 0.00000 0.00001 3.27889 R2 3.24820 0.00000 0.00001 0.00000 0.00001 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 -0.00001 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 -0.00001 2.54330 R9 2.73142 0.00000 -0.00001 -0.00001 -0.00002 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60681 0.00000 -0.00001 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00001 0.00001 2.04193 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 -0.00002 -0.00002 2.93600 R19 2.06135 0.00000 0.00000 0.00001 0.00001 2.06136 R20 2.06085 0.00000 0.00000 0.00000 -0.00001 2.06084 R21 2.95600 0.00000 0.00001 0.00001 0.00002 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00001 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00001 0.00001 0.00001 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71373 0.00000 0.00000 0.00001 0.00001 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 -0.00001 -0.00001 2.64414 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 -0.00001 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 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0.00000 0.00000 -0.00868 D124 -3.13970 0.00000 0.00001 0.00001 0.00002 -3.13968 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000473 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-4.857833D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989313 7.925890 6.668448 2 9 0 -2.028042 10.802623 2.837264 3 9 0 2.391064 9.503349 -0.018407 4 8 0 1.075297 8.397796 4.446940 5 7 0 1.120148 11.156030 5.091838 6 7 0 2.129775 10.893220 5.951655 7 7 0 2.734163 12.507199 4.485902 8 7 0 -0.506328 7.357959 6.483827 9 7 0 3.780795 4.283911 11.991820 10 6 0 3.069060 11.727995 5.548361 11 6 0 1.502071 12.113174 4.226191 12 6 0 -0.106729 10.393191 5.136836 13 6 0 -0.065844 9.168227 4.182028 14 6 0 -1.361388 8.310778 4.364339 15 6 0 -1.360480 7.093232 3.428889 16 6 0 -1.492545 7.854245 5.793704 17 6 0 -2.206049 7.240172 8.036232 18 6 0 -0.887219 7.011790 7.763672 19 6 0 2.993746 4.748861 11.278640 20 6 0 0.112493 6.436672 8.682809 21 6 0 -0.104907 6.412613 10.065316 22 6 0 0.834188 5.857645 10.919672 23 6 0 2.016750 5.323080 10.396602 24 6 0 2.249647 5.351336 9.017771 25 6 0 1.301590 5.905102 8.171574 26 6 0 0.050724 9.656780 2.740821 27 6 0 1.176472 9.341419 1.982430 28 6 0 1.295321 9.822013 0.688326 29 6 0 0.327074 10.619297 0.100345 30 6 0 -0.801599 10.940783 0.845916 31 6 0 -0.918356 10.458468 2.138009 32 1 0 4.028776 11.781392 6.041985 33 1 0 0.858201 12.485123 3.442108 34 1 0 0.938886 7.978455 5.313692 35 1 0 -2.220451 8.942573 4.126737 36 1 0 -2.753956 7.027344 8.941882 37 1 0 -1.006048 6.846904 10.484583 38 1 0 0.661412 5.844253 11.989691 39 1 0 3.168025 4.938932 8.615795 40 1 0 1.476335 5.924408 7.102344 41 1 0 1.956663 8.728639 2.413392 42 1 0 0.456261 10.978443 -0.913354 43 1 0 -1.590889 11.560786 0.437821 44 1 0 -0.943697 11.046092 4.885626 45 1 0 -0.221456 10.056413 6.167717 46 1 0 -0.473972 6.482395 3.610648 47 1 0 -2.250595 6.482306 3.596852 48 1 0 -1.354437 7.413699 2.384667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886472 0.000000 3 F 8.726447 5.419545 0.000000 4 O 4.656055 4.243225 4.784644 0.000000 5 N 5.459595 3.888328 5.519166 2.832977 0.000000 6 N 5.960193 5.195679 6.135280 3.098908 1.351925 7 N 7.649188 5.319979 5.424909 4.431766 2.190402 8 N 2.553790 5.242017 7.434826 2.780595 4.359863 9 N 9.350757 12.650774 13.168881 9.009383 10.095286 10 C 7.239784 5.846948 6.033046 4.034655 2.081782 11 C 6.608366 4.013522 5.061434 3.746318 1.345858 12 C 4.091785 3.024418 5.797182 2.419657 1.445398 13 C 4.033901 2.886150 4.877742 1.402121 2.487105 14 C 2.847314 2.997611 5.891654 2.439637 3.844832 15 C 3.720370 3.815133 5.636187 2.944711 5.042345 16 C 1.735115 4.209540 7.182103 2.950090 4.268556 17 C 1.718879 6.304920 9.546341 4.999034 5.921738 18 C 2.540451 6.319920 8.804304 4.095509 5.323809 19 C 8.194167 11.537903 12.271579 7.979179 9.101577 20 C 3.987056 7.603539 9.503029 4.766087 6.015213 21 C 4.706221 8.672679 10.838080 6.074535 6.981135 22 C 6.080271 9.898004 11.634285 6.957496 7.881516 23 C 6.762723 10.174936 11.228855 6.763038 7.935220 24 C 6.292404 9.285140 9.945437 5.617162 7.098112 25 C 4.975421 7.970384 9.011666 4.487497 6.090151 26 C 5.259663 2.375611 3.621336 2.354916 2.986419 27 C 6.427772 3.624192 2.346233 2.640922 3.600611 28 C 7.597054 4.077287 1.342264 4.025417 4.604477 29 C 7.835358 3.615370 2.349361 4.938399 5.082524 30 C 6.912131 2.342801 3.606435 4.791335 4.665544 31 C 5.588175 1.356025 4.063821 3.681329 3.656117 32 H 8.031870 6.921941 6.678318 4.766123 3.123135 33 H 6.782274 3.395149 4.818279 4.214624 2.134646 34 H 4.155583 4.786573 5.732836 0.972478 3.190464 35 H 2.843429 2.271464 6.225975 3.355781 4.121943 36 H 2.455866 7.214294 10.624905 6.061833 6.846719 37 H 4.434009 8.670275 11.353848 6.571939 7.222947 38 H 6.780607 10.751070 12.671823 7.974019 8.718130 39 H 7.115257 9.735163 9.797296 5.807116 7.434001 40 H 4.912861 7.366719 8.021885 3.650979 5.615948 41 H 6.573628 4.512089 2.588924 2.240888 3.710264 42 H 8.869824 4.502200 2.592354 5.981279 6.044387 43 H 7.347706 2.554064 4.505235 5.760737 5.401243 44 H 4.135053 2.330422 6.127824 3.358906 2.077032 45 H 3.528582 3.861670 6.737898 2.719127 2.041219 46 H 4.214351 4.655924 5.523100 2.601611 5.155386 47 H 3.473376 4.392226 6.613759 3.931070 5.953200 48 H 4.613668 3.484737 4.916318 3.335419 5.239979 6 7 8 9 10 6 N 0.000000 7 N 2.262443 0.000000 8 N 4.441882 6.403684 0.000000 9 N 9.104527 11.182876 7.626741 0.000000 10 C 1.319754 1.359462 5.723260 9.871125 0.000000 11 C 2.204433 1.319377 5.634062 11.260325 2.086133 12 C 2.432264 3.600474 3.344652 9.971307 3.469393 13 C 3.305741 4.368193 2.961313 9.982285 4.271638 14 C 4.623505 5.865004 2.476131 10.041722 5.719104 15 C 5.743356 6.869820 3.183127 10.375393 6.752334 16 C 4.730911 6.420700 1.301996 8.886621 5.989522 17 C 6.040661 8.046870 2.304970 7.760699 7.359132 18 C 5.239385 7.352394 1.379462 6.863593 6.542349 19 C 8.177797 10.315061 6.484454 1.159418 9.030508 20 C 5.602629 7.831889 2.463175 5.388912 6.823793 21 C 6.480111 8.736942 3.725839 4.831301 7.663564 22 C 7.191436 9.445627 4.870795 3.508366 8.264782 23 C 7.127187 9.330736 5.080991 2.595467 8.101588 24 C 6.334660 8.484042 4.247683 3.511236 7.305479 25 C 5.522251 7.695722 2.868423 4.834149 6.626558 26 C 4.020036 4.286145 4.427750 11.329701 4.613303 27 C 4.367106 4.326192 5.198894 11.512982 4.689722 28 C 5.435663 4.868478 6.550216 12.830320 5.513516 29 C 6.128833 5.347089 7.216628 13.909438 6.199079 30 C 5.887596 5.310816 6.686542 13.767478 6.141229 31 C 4.901429 4.801124 5.354349 12.542119 5.398303 32 H 2.098384 2.150398 6.350524 9.574667 1.080542 33 H 3.232473 2.146911 6.115701 12.202418 3.146020 34 H 3.212642 4.941435 1.960325 8.143923 4.318768 35 H 5.104882 6.114226 3.317393 10.935155 6.144796 36 H 6.909217 8.944497 3.347114 7.715668 8.217032 37 H 6.837652 9.056064 4.064104 5.635119 8.049710 38 H 8.006624 10.246853 5.828333 3.487868 9.050188 39 H 6.605236 8.632666 4.888542 3.493148 7.450524 40 H 5.141999 7.194514 2.523606 5.648782 6.215565 41 H 4.151468 4.379192 4.951114 10.715845 4.479017 42 H 7.066559 6.056228 8.291729 14.913510 7.010157 43 H 6.685159 5.999061 7.442729 14.673200 6.918143 44 H 3.256688 3.977595 4.043249 10.887879 4.123884 45 H 2.505038 4.191723 2.731800 9.124690 3.742363 46 H 5.631624 6.881603 3.003800 9.653000 6.619979 47 H 6.647474 7.870042 3.484804 10.568164 7.721682 48 H 6.080312 6.861164 4.186347 11.334177 6.941860 11 12 13 14 15 11 C 0.000000 12 C 2.525045 0.000000 13 C 3.336618 1.553662 0.000000 14 C 4.762005 2.550954 1.564254 0.000000 15 C 5.833499 3.921569 2.559083 1.535411 0.000000 16 C 5.437214 2.966178 2.521810 1.506224 2.487756 17 C 7.211984 4.770238 4.811732 3.916944 4.686596 18 C 6.651811 4.352391 4.260639 3.669833 4.361302 19 C 10.305107 8.899054 8.902459 8.914147 9.277604 20 C 7.349493 5.317521 5.267848 4.932929 5.495852 21 C 8.317099 6.335213 6.496768 6.138641 6.788362 22 C 9.185880 7.409298 7.560810 7.335585 7.902851 23 C 9.189355 7.607913 7.598900 7.531691 7.942804 24 C 8.321091 6.784871 6.581380 6.591836 6.877704 25 C 7.358424 5.597852 5.332385 5.231995 5.566985 26 C 3.216614 2.511569 1.526221 2.538029 3.006113 27 C 3.580936 3.564141 2.532109 3.629937 3.685474 28 C 4.220030 4.699066 3.806069 4.780691 4.691504 29 C 4.542564 5.060192 4.349727 5.134375 5.134217 30 C 4.255309 4.381175 3.848758 4.428271 4.667735 31 C 3.599586 3.107404 2.563107 3.124963 3.631345 32 H 3.129125 4.455199 5.201344 6.626729 7.605998 33 H 1.080602 2.859960 3.521809 4.816870 5.830541 34 H 4.312278 2.637336 1.925020 2.510572 3.102126 35 H 4.890784 2.755434 2.167097 1.092524 2.155598 36 H 8.137393 5.728448 5.870735 4.953822 5.686757 37 H 8.555216 6.479454 6.781940 6.302902 7.068883 38 H 10.013890 8.261023 8.516883 8.265680 8.884555 39 H 8.574017 7.250938 6.928428 7.068225 7.214732 40 H 6.824495 5.132186 4.629138 4.609133 4.786224 41 H 3.866261 3.800719 2.722470 3.871726 3.835261 42 H 5.366214 6.104447 5.432531 6.186624 6.103318 43 H 4.921716 5.064262 4.697786 5.102231 5.381322 44 H 2.748690 1.090826 2.189076 2.815697 4.233308 45 H 3.312149 1.090549 2.180836 2.756603 4.192731 46 H 5.999109 4.214077 2.776101 2.167612 1.091813 47 H 6.795973 4.718341 3.511374 2.173255 1.092587 48 H 5.799647 4.243651 2.823003 2.173453 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226415 1.365928 0.000000 19 C 7.736584 6.614960 5.704186 0.000000 20 C 3.596190 2.537579 1.474787 4.229499 0.000000 21 C 4.717044 3.035923 2.503715 3.720467 1.399702 22 C 5.972909 4.412328 3.775662 2.453966 2.420676 23 C 6.317327 5.203712 4.268149 1.436050 2.793451 24 C 5.537433 4.938051 3.764280 2.455237 2.420245 25 C 4.154589 3.755564 2.486368 3.722116 1.399243 26 C 3.866640 6.242947 5.753672 10.278297 6.758707 27 C 4.884787 7.246047 6.565725 10.526803 7.380019 28 C 6.140781 8.539158 7.919682 11.864917 8.761928 29 C 6.585656 8.989633 8.556588 12.904551 9.549821 30 C 5.872370 8.207780 7.956109 12.711659 9.085124 31 C 4.525017 6.841390 6.597624 11.465395 7.750606 32 H 6.780053 7.966979 7.062600 8.828949 7.132830 33 H 5.700969 7.616109 7.188865 11.217020 8.037710 34 H 2.481471 4.224677 3.204918 7.087547 3.796178 35 H 2.119690 4.264098 4.328132 9.794120 5.699119 36 H 3.490837 1.079676 2.207516 6.609690 2.938119 37 H 4.822422 2.754829 2.728490 4.585919 2.160049 38 H 6.860747 5.079444 4.649799 2.673062 3.404077 39 H 6.179333 5.874714 4.633342 2.675302 3.403526 40 H 3.775057 4.020365 2.684426 4.596291 2.149500 41 H 4.907964 7.152624 6.297676 9.772757 6.925291 42 H 7.651345 10.057716 9.634835 13.924483 10.622250 43 H 6.514108 8.762533 8.651972 13.599432 9.855855 44 H 3.363589 5.099498 4.956000 9.799449 6.064725 45 H 2.570038 3.919333 3.501434 8.039226 4.420377 46 H 2.772219 4.812495 4.206976 8.592340 5.106158 47 H 2.698707 4.503825 4.416055 9.461385 5.608317 48 H 3.440158 5.718001 5.414196 10.252356 6.540111 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407958 1.399220 0.000000 24 C 2.787039 2.424273 1.398648 0.000000 25 C 2.412894 2.787967 2.408517 1.386188 0.000000 26 C 8.012306 9.052117 9.014277 7.922891 6.718097 27 C 8.692115 9.598339 9.362233 8.158951 7.080214 28 C 10.075345 10.982226 10.724340 9.501439 8.446374 29 C 10.825129 11.831666 11.701189 10.534143 9.397768 30 C 10.295000 11.401519 11.433166 10.360079 9.134919 31 C 8.937160 10.067600 10.158318 9.135106 7.878148 32 H 7.880248 8.311919 8.044920 7.305219 6.819347 33 H 9.037136 9.991896 10.049979 9.160516 8.115486 34 H 5.110703 5.994647 5.835133 4.726526 3.549343 35 H 6.792860 8.061735 8.388434 7.536642 6.163742 36 H 2.942357 4.260825 5.270709 5.277387 4.277880 37 H 1.084642 2.134105 3.386309 3.871409 3.400322 38 H 2.147905 1.083962 2.155574 3.405550 3.871892 39 H 3.871037 3.405682 2.155058 1.084010 2.148114 40 H 3.393799 3.871537 3.392017 2.143661 1.083587 41 H 8.256269 9.047615 8.679463 7.423599 6.446560 42 H 11.903482 12.899065 12.741011 11.554558 10.439793 43 H 11.018189 12.176864 12.292329 11.265990 10.008204 44 H 7.000135 8.154175 8.478678 7.726728 6.501427 45 H 5.336866 6.428461 6.730340 6.030498 4.854739 46 H 6.465587 7.451404 7.320989 6.159088 4.928279 47 H 6.815413 7.970557 8.111143 7.135659 5.820589 48 H 7.845754 8.947496 8.940173 7.825652 6.543595 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.406047 1.385569 0.000000 29 C 2.823991 2.428311 1.385238 0.000000 30 C 2.442496 2.786107 2.381923 1.390371 0.000000 31 C 1.394705 2.379140 2.721584 2.393540 1.384111 32 H 5.588967 5.528932 6.322389 7.096206 7.144108 33 H 3.023797 3.480636 3.855715 3.864037 3.446757 34 H 3.197698 3.607135 4.991970 5.875998 5.636107 35 H 2.754830 4.036857 4.995672 5.051051 4.095091 36 H 7.296116 8.320888 9.608746 10.028342 9.201704 37 H 8.305300 9.125381 10.493532 11.128367 10.474041 38 H 10.022469 10.613233 11.997719 12.816761 12.340937 39 H 8.154199 8.206686 9.497171 10.623108 10.590144 40 H 5.914883 6.162743 7.507577 8.508276 8.336420 41 H 2.145054 1.081631 2.146787 3.402989 3.867631 42 H 3.906949 3.403545 2.146330 1.083172 2.163021 43 H 3.409391 3.869069 3.378801 2.163071 1.083478 44 H 2.742125 3.978639 4.912117 4.969499 4.043579 45 H 3.460838 4.470127 5.690279 6.118065 5.425886 46 H 3.332960 3.680907 4.777385 5.484328 5.256263 47 H 4.013246 4.746122 5.673331 5.998719 5.435555 48 H 2.670718 3.206774 3.962167 4.280358 3.887635 31 32 33 34 35 31 C 0.000000 32 H 6.439353 0.000000 33 H 2.994020 4.160185 0.000000 34 H 4.436753 4.953803 4.880511 0.000000 35 H 2.819296 7.126003 4.743045 3.509957 0.000000 36 H 7.838031 8.775867 8.548833 5.263597 5.209448 37 H 9.094854 8.332785 9.212024 5.639262 6.803588 38 H 10.992829 9.053395 10.825943 7.014326 8.929209 39 H 9.440630 7.361022 9.436488 5.011152 8.075671 40 H 7.137007 6.476386 7.538063 2.776191 5.624037 41 H 3.366582 5.174905 4.046732 3.163919 4.519911 42 H 3.386851 7.860301 4.626196 6.928850 6.059048 43 H 2.134958 7.939519 3.984744 6.557971 4.567219 44 H 2.809865 5.157840 2.720549 3.624604 2.575036 45 H 4.109241 4.588664 3.806998 2.528568 3.066304 46 H 4.263250 7.366513 6.151084 2.671090 3.060884 47 H 4.439927 8.572602 6.761832 3.919030 2.516863 48 H 3.085713 7.837837 5.633230 3.762641 2.474316 36 37 38 39 40 36 H 0.000000 37 H 2.338305 0.000000 38 H 4.727958 2.459895 0.000000 39 H 6.287898 4.955361 4.299522 0.000000 40 H 4.742967 4.295667 4.955470 2.474573 0.000000 41 H 8.228336 8.801289 10.084783 7.368790 5.484587 42 H 11.092445 12.211507 13.888504 11.603191 9.530752 43 H 9.706898 11.113062 13.084239 11.548830 9.251621 44 H 5.990041 6.998956 8.950042 8.253352 6.082930 45 H 4.825433 5.436162 7.239967 6.608348 4.563933 46 H 5.823861 6.904125 8.479663 6.379492 4.038191 47 H 5.396275 7.008756 8.906551 7.545411 5.146818 48 H 6.716024 8.127192 9.938978 8.087279 5.699801 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950663 2.521035 0.000000 44 H 4.460338 5.965955 4.524018 0.000000 45 H 4.538958 7.172935 6.080312 1.773374 0.000000 46 H 3.519519 6.445648 6.091337 4.761674 4.401814 47 H 4.914022 6.919847 6.017114 4.919052 4.847782 48 H 3.562762 5.182950 4.587423 4.429196 4.751741 46 47 48 46 H 0.000000 47 H 1.776677 0.000000 48 H 1.773577 1.772000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327619 0.0729503 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5836984247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5412475317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000024 -0.000035 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 6.22D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3665 3576. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2213 1160. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000156 0.000001559 0.000001541 2 9 -0.000000918 0.000001323 0.000000769 3 9 -0.000001005 0.000001196 0.000000188 4 8 0.000000970 0.000000605 -0.000004121 5 7 0.000001713 0.000000505 0.000002196 6 7 0.000000427 0.000001860 0.000001275 7 7 0.000002077 -0.000001597 0.000003748 8 7 0.000000654 -0.000000807 0.000001074 9 7 0.000002246 -0.000002282 0.000001253 10 6 0.000002090 -0.000000313 -0.000001501 11 6 -0.000000173 0.000002228 -0.000000639 12 6 -0.000002321 0.000001679 0.000001537 13 6 -0.000003554 -0.000001696 -0.000002037 14 6 0.000000485 0.000001585 -0.000002327 15 6 -0.000001894 0.000000853 -0.000000431 16 6 -0.000000882 -0.000001398 -0.000001092 17 6 -0.000000276 -0.000002066 0.000001649 18 6 -0.000000597 0.000002697 -0.000002675 19 6 -0.000003387 -0.000002032 -0.000006360 20 6 0.000000266 -0.000000606 -0.000000815 21 6 -0.000001218 -0.000001174 0.000000420 22 6 -0.000002300 -0.000000076 0.000000659 23 6 0.000002789 -0.000001879 0.000001746 24 6 0.000001591 -0.000002138 0.000000230 25 6 -0.000001002 0.000000628 -0.000002194 26 6 0.000002997 -0.000002059 0.000001224 27 6 -0.000002265 0.000001089 0.000000225 28 6 0.000000148 0.000001653 -0.000000979 29 6 0.000001436 0.000000444 0.000000894 30 6 -0.000000327 0.000001132 -0.000000159 31 6 0.000000109 0.000001613 0.000001080 32 1 -0.000001201 -0.000001217 -0.000000394 33 1 0.000000259 0.000000265 0.000000663 34 1 -0.000001441 -0.000000732 0.000002012 35 1 0.000001823 -0.000000032 0.000001610 36 1 0.000000154 -0.000000165 -0.000000913 37 1 0.000000337 -0.000001136 -0.000000487 38 1 -0.000000144 -0.000001275 -0.000000833 39 1 -0.000000393 -0.000001465 -0.000001646 40 1 -0.000000089 -0.000001244 -0.000000036 41 1 0.000000129 0.000000014 0.000000490 42 1 -0.000000475 0.000001250 0.000000732 43 1 -0.000000125 0.000001670 0.000000531 44 1 0.000002524 -0.000000683 0.000000680 45 1 0.000000959 0.000000712 0.000001812 46 1 -0.000000046 -0.000000371 -0.000000713 47 1 0.000000486 0.000001350 -0.000000427 48 1 -0.000000481 0.000000533 0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000001522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005936 RMS 0.000000885 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 106 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 DE= 2.59D-11 DEPred=-4.86D-10 R=-5.34D-02 Trust test=-5.34D-02 RLast= 2.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 0 Eigenvalues --- 0.00001 0.00200 0.00306 0.00409 0.00524 Eigenvalues --- 0.00627 0.00851 0.00916 0.01016 0.01392 Eigenvalues --- 0.01500 0.01596 0.01797 0.01881 0.01893 Eigenvalues --- 0.01931 0.01996 0.02072 0.02098 0.02136 Eigenvalues --- 0.02179 0.02198 0.02278 0.02293 0.02337 Eigenvalues --- 0.02385 0.02508 0.02594 0.02656 0.02808 Eigenvalues --- 0.03164 0.03429 0.03628 0.04381 0.04556 Eigenvalues --- 0.04634 0.04684 0.04998 0.05063 0.05340 Eigenvalues --- 0.05409 0.05528 0.06022 0.06470 0.06808 Eigenvalues --- 0.07604 0.07854 0.08591 0.08774 0.10407 Eigenvalues --- 0.11992 0.12495 0.13041 0.13471 0.13694 Eigenvalues --- 0.14132 0.14585 0.14699 0.15064 0.15552 Eigenvalues --- 0.15653 0.15770 0.15856 0.16146 0.16618 Eigenvalues --- 0.17025 0.17432 0.18668 0.19030 0.19474 Eigenvalues --- 0.20423 0.20546 0.20808 0.21453 0.21503 Eigenvalues --- 0.22177 0.22503 0.22531 0.23337 0.23589 Eigenvalues --- 0.23793 0.24391 0.24742 0.26166 0.26876 Eigenvalues --- 0.27469 0.28688 0.29141 0.29963 0.30551 Eigenvalues --- 0.31067 0.32311 0.32495 0.33036 0.34318 Eigenvalues --- 0.34401 0.34445 0.34833 0.34849 0.35126 Eigenvalues --- 0.35274 0.35514 0.35543 0.35617 0.35783 Eigenvalues --- 0.35839 0.36216 0.36486 0.36731 0.36972 Eigenvalues --- 0.37187 0.37548 0.38209 0.38398 0.40352 Eigenvalues --- 0.41242 0.41939 0.43300 0.43631 0.44072 Eigenvalues --- 0.45352 0.45946 0.46513 0.46699 0.47257 Eigenvalues --- 0.48317 0.48752 0.49118 0.50389 0.50770 Eigenvalues --- 0.51590 0.52295 0.52791 0.53914 0.58395 Eigenvalues --- 0.59101 0.64623 1.24915 Eigenvalue 1 is 5.67D-06 Eigenvector: D18 D19 D17 A85 D15 1 0.26277 0.25779 0.20733 -0.20532 0.20472 D16 D75 D76 D67 D62 1 0.19975 0.18873 0.17557 -0.17413 0.17411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 204 203 202 201 200 RFO step: Lambda=-3.68306060D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00909 0.02827 0.28586 0.17305 0.50373 Iteration 1 RMS(Cart)= 0.00002425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00001 0.00000 0.00001 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54330 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00001 0.00000 0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 -0.00001 0.00000 -0.00001 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04193 0.00000 -0.00001 0.00000 -0.00001 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93600 0.00001 0.00002 0.00000 0.00002 2.93601 R19 2.06136 0.00000 -0.00001 0.00000 -0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 -0.00001 0.00000 -0.00001 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 -0.00001 0.00000 -0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 -0.00001 0.00000 -0.00001 2.71373 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 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0.00001 0.00000 0.00002 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00186 0.00000 0.00001 0.00000 0.00001 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00074 0.00000 -0.00001 0.00000 -0.00001 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13150 0.00000 -0.00001 0.00000 -0.00001 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00088 0.00000 0.00000 0.00000 0.00001 -0.00087 D115 -0.00137 0.00000 0.00000 0.00000 0.00001 -0.00136 D116 3.13886 0.00000 0.00001 0.00000 0.00001 3.13887 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00125 0.00000 -0.00001 0.00000 -0.00001 0.00124 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13968 0.00000 -0.00001 0.00000 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.628920D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989289 7.925906 6.668447 2 9 0 -2.028048 10.802627 2.837279 3 9 0 2.391031 9.503364 -0.018442 4 8 0 1.075308 8.397791 4.446912 5 7 0 1.120157 11.156040 5.091848 6 7 0 2.129788 10.893223 5.951658 7 7 0 2.734175 12.507207 4.485914 8 7 0 -0.506309 7.357946 6.483816 9 7 0 3.780774 4.283916 11.991864 10 6 0 3.069076 11.727990 5.548359 11 6 0 1.502077 12.113192 4.226206 12 6 0 -0.106717 10.393188 5.136841 13 6 0 -0.065836 9.168224 4.182017 14 6 0 -1.361372 8.310768 4.364325 15 6 0 -1.360471 7.093227 3.428869 16 6 0 -1.492527 7.854230 5.793691 17 6 0 -2.206027 7.240182 8.036229 18 6 0 -0.887199 7.011797 7.763666 19 6 0 2.993721 4.748846 11.278672 20 6 0 0.112504 6.436676 8.682812 21 6 0 -0.104920 6.412607 10.065317 22 6 0 0.834161 5.857638 10.919688 23 6 0 2.016735 5.323072 10.396634 24 6 0 2.249651 5.351331 9.017806 25 6 0 1.301609 5.905107 8.171594 26 6 0 0.050723 9.656785 2.740815 27 6 0 1.176459 9.341427 1.982410 28 6 0 1.295296 9.822024 0.688304 29 6 0 0.327040 10.619302 0.100335 30 6 0 -0.801628 10.940786 0.845917 31 6 0 -0.918366 10.458476 2.138014 32 1 0 4.028793 11.781376 6.041976 33 1 0 0.858204 12.485149 3.442129 34 1 0 0.938897 7.978445 5.313665 35 1 0 -2.220435 8.942563 4.126738 36 1 0 -2.753936 7.027362 8.941878 37 1 0 -1.006069 6.846891 10.484570 38 1 0 0.661365 5.844243 11.989703 39 1 0 3.168029 4.938921 8.615837 40 1 0 1.476373 5.924408 7.102368 41 1 0 1.956655 8.728645 2.413364 42 1 0 0.456208 10.978444 -0.913368 43 1 0 -1.590924 11.560785 0.437827 44 1 0 -0.943682 11.046087 4.885633 45 1 0 -0.221435 10.056411 6.167725 46 1 0 -0.473959 6.482387 3.610610 47 1 0 -2.250580 6.482299 3.596839 48 1 0 -1.354441 7.413698 2.384649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886446 0.000000 3 F 8.726436 5.419547 0.000000 4 O 4.656054 4.243227 4.784642 0.000000 5 N 5.459576 3.888339 5.519195 2.833001 0.000000 6 N 5.960176 5.195687 6.135311 3.098930 1.351925 7 N 7.649170 5.319996 5.424946 4.431779 2.190402 8 N 2.553792 5.242018 7.434834 2.780606 4.359872 9 N 9.350754 12.650788 13.168958 9.009429 10.095305 10 C 7.239767 5.846959 6.033074 4.034666 2.081782 11 C 6.608349 4.013538 5.061470 3.746339 1.345861 12 C 4.091763 3.024424 5.797195 2.419668 1.445402 13 C 4.033889 2.886152 4.877742 1.402122 2.487124 14 C 2.847316 2.997614 5.891643 2.439632 3.844847 15 C 3.720385 3.815139 5.636175 2.944709 5.042366 16 C 1.735117 4.209537 7.182099 2.950093 4.268565 17 C 1.718878 6.304900 9.546342 4.999041 5.921725 18 C 2.540448 6.319906 8.804311 4.095518 5.323799 19 C 8.194162 11.537918 12.271652 7.979226 9.101602 20 C 3.987053 7.603535 9.503056 4.766111 6.015213 21 C 4.706207 8.672671 10.838115 6.074567 6.981143 22 C 6.080259 9.898004 11.634338 6.957539 7.881533 23 C 6.762721 10.174952 11.228924 6.763089 7.935245 24 C 6.292409 9.285163 9.945508 5.617211 7.098136 25 C 4.975427 7.970397 9.011713 4.487532 6.090161 26 C 5.259649 2.375615 3.621336 2.354912 2.986438 27 C 6.427760 3.624193 2.346234 2.640919 3.600638 28 C 7.597041 4.077289 1.342263 4.025415 4.604505 29 C 7.835337 3.615372 2.349358 4.938396 5.082551 30 C 6.912106 2.342801 3.606434 4.791333 4.665567 31 C 5.588153 1.356026 4.063822 3.681327 3.656132 32 H 8.031848 6.921948 6.678343 4.766126 3.123132 33 H 6.782258 3.395169 4.818315 4.214644 2.134648 34 H 4.155578 4.786570 5.732838 0.972481 3.190480 35 H 2.843415 2.271465 6.225964 3.355772 4.121949 36 H 2.455863 7.214268 10.624905 6.061840 6.846701 37 H 4.433986 8.670256 11.353871 6.571966 7.222953 38 H 6.780587 10.751064 12.671876 7.974061 8.718147 39 H 7.115263 9.735194 9.797379 5.807168 7.434033 40 H 4.912882 7.366748 8.021936 3.651017 5.615964 41 H 6.573620 4.512091 2.588929 2.240882 3.710289 42 H 8.869800 4.502199 2.592353 5.981275 6.044417 43 H 7.347679 2.554066 4.505233 5.760737 5.401267 44 H 4.135029 2.330424 6.127826 3.358909 2.077028 45 H 3.528568 3.861679 6.737915 2.719147 2.041216 46 H 4.214379 4.655933 5.523087 2.601615 5.155415 47 H 3.473394 4.392230 6.613746 3.931064 5.953216 48 H 4.613676 3.484746 4.916310 3.335423 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441890 6.403690 0.000000 9 N 9.104547 11.182896 7.626751 0.000000 10 C 1.319753 1.359458 5.723264 9.871145 0.000000 11 C 2.204434 1.319379 5.634074 11.260350 2.086134 12 C 2.432265 3.600478 3.344654 9.971315 3.469395 13 C 3.305755 4.368206 2.961317 9.982313 4.271647 14 C 4.623515 5.865014 2.476135 10.041740 5.719109 15 C 5.743373 6.869836 3.183138 10.375428 6.752344 16 C 4.730919 6.420708 1.301997 8.886630 5.989527 17 C 6.040649 8.046856 2.304972 7.760692 7.359119 18 C 5.239375 7.352383 1.379460 6.863597 6.542337 19 C 8.177825 10.315090 6.484463 1.159420 9.030538 20 C 5.602629 7.831887 2.463179 5.388915 6.823791 21 C 6.480126 8.736953 3.725846 4.831306 7.663580 22 C 7.191459 9.445648 4.870805 3.508374 8.264808 23 C 7.127214 9.330762 5.081005 2.595465 8.101615 24 C 6.334682 8.484065 4.247696 3.511230 7.305498 25 C 5.522255 7.695727 2.868432 4.834147 6.626558 26 C 4.020050 4.286163 4.427754 11.329736 4.613313 27 C 4.367131 4.326219 5.198901 11.513038 4.689742 28 C 5.435691 4.868513 6.550223 12.830382 5.513541 29 C 6.128859 5.347129 7.216630 13.909488 6.199107 30 C 5.887618 5.310852 6.686543 13.767514 6.141254 31 C 4.901441 4.801144 5.354351 12.542147 5.398315 32 H 2.098379 2.150395 6.350521 9.574685 1.080539 33 H 3.232474 2.146914 6.115715 12.202442 3.146021 34 H 3.212660 4.941445 1.960330 8.143964 4.318777 35 H 5.104884 6.114233 3.317387 10.935159 6.144797 36 H 6.909201 8.944478 3.347115 7.715656 8.217016 37 H 6.837667 9.056074 4.064107 5.635126 8.049728 38 H 8.006651 10.246877 5.828340 3.487885 9.050219 39 H 6.605263 8.632696 4.888554 3.493142 7.450549 40 H 5.142004 7.194522 2.523622 5.648773 6.215563 41 H 4.151492 4.379215 4.951120 10.715908 4.479034 42 H 7.066591 6.056277 8.291729 14.913566 7.010193 43 H 6.685183 5.999100 7.442730 14.673232 6.918171 44 H 3.256684 3.977597 4.043250 10.887881 4.123885 45 H 2.505032 4.191720 2.731809 9.124690 3.742359 46 H 5.631650 6.881623 3.003825 9.653054 6.619995 47 H 6.647484 7.870054 3.484807 10.568187 7.721687 48 H 6.080336 6.861189 4.186359 11.334220 6.941878 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336637 1.553672 0.000000 14 C 4.762022 2.550963 1.564251 0.000000 15 C 5.833522 3.921583 2.559086 1.535411 0.000000 16 C 5.437226 2.966182 2.521809 1.506226 2.487760 17 C 7.211972 4.770221 4.811726 3.916947 4.686612 18 C 6.651804 4.352375 4.260636 3.669834 4.361316 19 C 10.305138 8.899067 8.902488 8.914164 9.277635 20 C 7.349496 5.317514 5.267856 4.932936 5.495874 21 C 8.317111 6.335212 6.496781 6.138647 6.788379 22 C 9.185900 7.409304 7.560831 7.335597 7.902876 23 C 9.189385 7.607927 7.598931 7.531712 7.942841 24 C 8.321121 6.784886 6.581413 6.591861 6.877746 25 C 7.358438 5.597855 5.332407 5.232014 5.567023 26 C 3.216637 2.511577 1.526219 2.538023 3.006113 27 C 3.580968 3.564152 2.532108 3.629927 3.685466 28 C 4.220066 4.699079 3.806069 4.780681 4.691494 29 C 4.542602 5.060204 4.349725 5.134362 5.134202 30 C 4.255343 4.381186 3.848757 4.428262 4.667725 31 C 3.599608 3.107410 2.563105 3.124959 3.631345 32 H 3.129124 4.455197 5.201346 6.626727 7.606000 33 H 1.080602 2.859968 3.521829 4.816889 5.830567 34 H 4.312293 2.637339 1.925016 2.510562 3.102122 35 H 4.890795 2.755435 2.167089 1.092520 2.155598 36 H 8.137376 5.728426 5.870728 4.953822 5.686770 37 H 8.555223 6.479449 6.781946 6.302902 7.068890 38 H 10.013911 8.261027 8.516903 8.265688 8.884575 39 H 8.574055 7.250959 6.928466 7.068252 7.214775 40 H 6.824517 5.132199 4.629169 4.609164 4.786274 41 H 3.866289 3.800727 2.722468 3.871715 3.835253 42 H 5.366257 6.104460 5.432529 6.186610 6.103298 43 H 4.921750 5.064275 4.697787 5.102224 5.381311 44 H 2.748690 1.090823 2.189078 2.815705 4.233318 45 H 3.312151 1.090551 2.180853 2.756624 4.192755 46 H 5.999138 4.214097 2.776111 2.167618 1.091814 47 H 6.795992 4.718349 3.511372 2.173253 1.092585 48 H 5.799679 4.243670 2.823011 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614951 5.704188 0.000000 20 C 3.596193 2.537574 1.474788 4.229500 0.000000 21 C 4.717045 3.035907 2.503715 3.720471 1.399704 22 C 5.972913 4.412313 3.775664 2.453975 2.420679 23 C 6.317338 5.203705 4.268155 1.436046 2.793456 24 C 5.537446 4.938048 3.764285 2.455228 2.420246 25 C 4.154600 3.755564 2.486373 3.722112 1.399242 26 C 3.866637 6.242940 5.753667 10.278332 6.758717 27 C 4.884783 7.246045 6.565728 10.526857 7.380039 28 C 6.140777 8.539155 7.919684 11.864976 8.761948 29 C 6.585648 8.989622 8.556583 12.904598 9.549833 30 C 5.872362 8.207764 7.956099 12.711694 9.085129 31 C 4.525012 6.841376 6.597615 11.465423 7.750610 32 H 6.780052 7.966961 7.062583 8.828977 7.132822 33 H 5.700982 7.616098 7.188859 11.217050 8.037714 34 H 2.481466 4.224681 3.204924 7.087589 3.796199 35 H 2.119682 4.264086 4.328119 9.794123 5.699112 36 H 3.490837 1.079674 2.207518 6.609675 2.938112 37 H 4.822418 2.754805 2.728488 4.585926 2.160049 38 H 6.860748 5.079423 4.649799 2.673079 3.404079 39 H 6.179346 5.874711 4.633345 2.675294 3.403526 40 H 3.775078 4.020377 2.684437 4.596281 2.149502 41 H 4.907960 7.152626 6.297682 9.772818 6.925315 42 H 7.651335 10.057703 9.634829 13.924535 10.622262 43 H 6.514101 8.762515 8.651961 13.599463 9.855858 44 H 3.363592 5.099479 4.955982 9.799456 6.064715 45 H 2.570054 3.919319 3.501420 8.039232 4.420368 46 H 2.772233 4.812527 4.207008 8.592389 5.106198 47 H 2.698703 4.503838 4.416064 9.461401 5.608331 48 H 3.440160 5.718012 5.414209 10.252394 6.540134 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012319 9.052141 9.014313 7.922931 6.718123 27 C 8.692140 9.598379 9.362286 8.159007 7.080252 28 C 10.075370 10.982268 10.724398 9.501499 8.446414 29 C 10.825144 11.831695 11.701235 10.534194 9.397800 30 C 10.295005 11.401537 11.433200 10.360119 9.134944 31 C 8.937163 10.067614 10.158346 9.135140 7.878169 32 H 7.880262 8.311944 8.044943 7.305230 6.819336 33 H 9.037145 9.991914 10.050009 9.160548 8.115504 34 H 5.110733 5.994687 5.835179 4.726570 3.549373 35 H 6.792849 8.061729 8.388439 7.536654 6.163748 36 H 2.942334 4.260801 5.270695 5.277379 4.277878 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871540 3.392017 2.143659 1.083586 41 H 8.256301 9.047663 8.679524 7.423661 6.446601 42 H 11.903497 12.899097 12.741060 11.554611 10.439827 43 H 11.018190 12.176876 12.292359 11.266027 10.008226 44 H 7.000128 8.154173 8.478685 7.726737 6.501427 45 H 5.336863 6.428462 6.730347 6.030505 4.854737 46 H 6.465624 7.451450 7.321044 6.159148 4.928334 47 H 6.815418 7.970568 8.111165 7.135689 5.820617 48 H 7.845772 8.947524 8.940215 7.825701 6.543637 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721585 2.393541 1.384112 32 H 5.588971 5.528946 6.322410 7.096231 7.144130 33 H 3.023824 3.480669 3.855754 3.864080 3.446798 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754823 4.036846 4.995662 5.051040 4.095082 36 H 7.296106 8.320884 9.608740 10.028327 9.201684 37 H 8.305303 9.125397 10.493546 11.128369 10.474034 38 H 10.022490 10.613272 11.997759 12.816788 12.340951 39 H 8.154246 8.206751 9.497242 10.623169 10.590194 40 H 5.914919 6.162787 7.507624 8.508318 8.336457 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742125 3.978640 4.912120 4.969503 4.043584 45 H 3.460850 4.470142 5.690295 6.118079 5.425899 46 H 3.332963 3.680901 4.777375 5.484314 5.256255 47 H 4.013245 4.746114 5.673321 5.998705 5.435544 48 H 2.670726 3.206772 3.962161 4.280346 3.887627 31 32 33 34 35 31 C 0.000000 32 H 6.439361 0.000000 33 H 2.994047 4.160185 0.000000 34 H 4.436749 4.953804 4.880526 0.000000 35 H 2.819291 7.125998 4.743060 3.509942 0.000000 36 H 7.838012 8.775847 8.548815 5.263602 5.209433 37 H 9.094847 8.332804 9.212027 5.639287 6.803569 38 H 10.992837 9.053429 10.825959 7.014366 8.929198 39 H 9.440673 7.361037 9.436530 5.011195 8.075686 40 H 7.137042 6.476369 7.538091 2.776222 5.624057 41 H 3.366582 5.174915 4.046761 3.163918 4.519899 42 H 3.386850 7.860335 4.626242 6.928847 6.059034 43 H 2.134960 7.939545 3.984785 6.557968 4.567213 44 H 2.809864 5.157838 2.720550 3.624602 2.575040 45 H 4.109250 4.588655 3.807002 2.528582 3.066314 46 H 4.263253 7.366520 6.151114 2.671096 3.060888 47 H 4.439927 8.572599 6.761855 3.919019 2.516864 48 H 3.085719 7.837848 5.633265 3.762642 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338270 0.000000 38 H 4.727926 2.459891 0.000000 39 H 6.287890 4.955361 4.299529 0.000000 40 H 4.742975 4.295670 4.955472 2.474565 0.000000 41 H 8.228337 8.801312 10.084831 7.368861 5.484631 42 H 11.092427 12.211510 13.888533 11.603256 9.530795 43 H 9.706874 11.113051 13.084246 11.548877 9.251658 44 H 5.990016 6.998945 8.950037 8.253367 6.082942 45 H 4.825415 5.436158 7.239967 6.608360 4.563941 46 H 5.823892 6.904153 8.479705 6.379551 4.038256 47 H 5.396286 7.008750 8.906555 7.545442 5.146859 48 H 6.716033 8.127198 9.939000 8.087333 5.699857 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460337 5.965960 4.524027 0.000000 45 H 4.538971 7.172950 6.080327 1.773375 0.000000 46 H 3.519511 6.445628 6.091329 4.761690 4.401847 47 H 4.914012 6.919826 6.017102 4.919059 4.847800 48 H 3.562761 5.182931 4.587414 4.429209 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729499 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5804779327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5380271675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000014 0.000002 0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2266 855. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3664 3477. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000000320 0.000000049 2 9 0.000000177 0.000001030 0.000000742 3 9 -0.000000356 0.000000885 0.000000072 4 8 -0.000000166 0.000000127 -0.000000028 5 7 0.000000431 -0.000000197 0.000000535 6 7 0.000000409 -0.000000389 0.000000418 7 7 0.000000571 -0.000000228 0.000000575 8 7 -0.000000241 0.000000042 -0.000000194 9 7 -0.000000334 -0.000002004 -0.000001420 10 6 0.000000514 -0.000000421 0.000000484 11 6 0.000000604 0.000000084 0.000000817 12 6 0.000000345 0.000000084 0.000000425 13 6 0.000000134 0.000000424 0.000000129 14 6 -0.000000008 0.000000561 0.000000174 15 6 -0.000000371 0.000000738 -0.000000112 16 6 -0.000000101 0.000000107 0.000000068 17 6 0.000000023 -0.000000170 -0.000000049 18 6 0.000000047 -0.000000319 -0.000000337 19 6 -0.000000001 -0.000001898 -0.000000892 20 6 -0.000000079 -0.000000695 -0.000000342 21 6 0.000000112 -0.000000956 -0.000000520 22 6 0.000000155 -0.000001369 -0.000000788 23 6 -0.000000263 -0.000001249 -0.000000882 24 6 -0.000000395 -0.000001042 -0.000000814 25 6 -0.000000162 -0.000000847 -0.000000568 26 6 -0.000000119 0.000000637 0.000000285 27 6 -0.000000121 0.000000636 0.000000141 28 6 -0.000000096 0.000000809 0.000000211 29 6 -0.000000109 0.000001257 0.000000456 30 6 0.000000003 0.000001200 0.000000685 31 6 0.000000106 0.000000842 0.000000467 32 1 0.000000653 -0.000000788 0.000000390 33 1 0.000000545 0.000000318 0.000000792 34 1 -0.000000089 -0.000000045 -0.000000234 35 1 -0.000000127 0.000000784 0.000000287 36 1 0.000000004 -0.000000230 -0.000000021 37 1 0.000000091 -0.000000843 -0.000000245 38 1 0.000000100 -0.000001478 -0.000000608 39 1 -0.000000358 -0.000001187 -0.000001033 40 1 -0.000000323 -0.000000581 -0.000000668 41 1 -0.000000237 0.000000427 -0.000000116 42 1 -0.000000115 0.000001405 0.000000527 43 1 0.000000099 0.000001442 0.000000832 44 1 0.000000332 0.000000399 0.000000623 45 1 0.000000333 -0.000000036 0.000000410 46 1 -0.000000558 0.000000586 -0.000000382 47 1 -0.000000578 0.000000835 -0.000000230 48 1 -0.000000456 0.000000993 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000053 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 107 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 201 202 203 204 205 DE= -3.62D-10 DEPred=-4.63D-10 R= 7.81D-01 Trust test= 7.81D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 0 Eigenvalues --- 0.00000 0.00027 0.00065 0.00297 0.00357 Eigenvalues --- 0.00476 0.00625 0.00818 0.00921 0.01213 Eigenvalues --- 0.01281 0.01456 0.01500 0.01620 0.01815 Eigenvalues --- 0.01893 0.01937 0.02001 0.02042 0.02081 Eigenvalues --- 0.02156 0.02184 0.02201 0.02223 0.02321 Eigenvalues --- 0.02357 0.02399 0.02509 0.02698 0.02900 Eigenvalues --- 0.03186 0.03478 0.03781 0.03891 0.04129 Eigenvalues --- 0.04661 0.04855 0.05121 0.05139 0.05371 Eigenvalues --- 0.05386 0.05815 0.06102 0.06333 0.06486 Eigenvalues --- 0.06754 0.07207 0.08109 0.09499 0.10597 Eigenvalues --- 0.10977 0.11938 0.12358 0.12778 0.13633 Eigenvalues --- 0.13711 0.13997 0.14762 0.14977 0.15154 Eigenvalues --- 0.15570 0.15678 0.15762 0.15843 0.16047 Eigenvalues --- 0.16437 0.17265 0.18037 0.19047 0.19630 Eigenvalues --- 0.19939 0.20423 0.20584 0.21416 0.21565 Eigenvalues --- 0.21950 0.22374 0.22656 0.23142 0.23515 Eigenvalues --- 0.23973 0.24881 0.25496 0.25779 0.26847 Eigenvalues --- 0.28072 0.28724 0.29183 0.30367 0.31077 Eigenvalues --- 0.31345 0.31919 0.32506 0.32871 0.33557 Eigenvalues --- 0.34104 0.34332 0.34453 0.34871 0.34908 Eigenvalues --- 0.35243 0.35331 0.35477 0.35590 0.35705 Eigenvalues --- 0.35932 0.36220 0.36410 0.36793 0.36949 Eigenvalues --- 0.37189 0.37802 0.38791 0.38936 0.40500 Eigenvalues --- 0.41461 0.41669 0.43703 0.44349 0.44716 Eigenvalues --- 0.45206 0.45549 0.45682 0.47026 0.47281 Eigenvalues --- 0.48282 0.48958 0.49496 0.49923 0.50042 Eigenvalues --- 0.51560 0.52441 0.54299 0.56179 0.58497 Eigenvalues --- 0.61243 0.63520 1.22405 Eigenvalue 1 is 1.19D-08 Eigenvector: D68 D66 D64 D45 D47 1 0.29864 0.27917 0.25915 -0.20650 -0.20610 D46 D39 D41 D42 D44 1 -0.18809 -0.18122 -0.18081 -0.17633 -0.17592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 205 204 203 202 201 RFO step: Lambda=-1.70983839D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.92388 0.02539 0.03516 -0.17162 0.18719 Iteration 1 RMS(Cart)= 0.00007664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83773 R7 2.55477 0.00000 0.00000 -0.00001 -0.00001 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 -0.00001 -0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00001 0.00000 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04205 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00001 0.00001 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00001 0.00001 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86624 0.00000 0.00000 -0.00001 -0.00001 1.86623 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00001 0.00001 1.78668 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00001 0.00001 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A20 1.89844 0.00000 0.00000 0.00001 0.00001 1.89845 A21 1.91616 0.00000 0.00000 0.00001 0.00001 1.91616 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86725 A24 1.91640 0.00000 0.00000 -0.00001 -0.00001 1.91639 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92706 0.00000 0.00000 0.00001 0.00001 1.92707 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 -0.00001 -0.00001 1.88482 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 -0.00001 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92758 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 -0.00001 -0.00001 1.89179 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15626 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11166 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00001 0.00001 1.99301 A46 2.08165 0.00000 0.00000 -0.00001 -0.00001 2.08164 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07731 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00001 0.00001 2.09228 A58 2.09473 0.00000 0.00000 -0.00002 -0.00002 2.09472 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00001 0.00001 2.08382 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09344 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 -0.00001 -0.00001 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10224 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14024 0.00000 0.00000 0.00002 0.00002 3.14026 A85 3.14358 0.00000 0.00000 -0.00002 -0.00001 3.14356 D1 -0.00050 0.00000 0.00000 -0.00001 -0.00001 -0.00051 D2 3.12893 0.00000 0.00000 -0.00001 -0.00001 3.12893 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11072 0.00000 0.00000 -0.00001 0.00000 -3.11073 D5 1.21920 0.00000 0.00000 -0.00001 -0.00001 1.21919 D6 -0.89758 0.00000 0.00000 0.00000 0.00000 -0.89758 D7 -2.99647 0.00000 0.00000 0.00000 0.00000 -2.99647 D8 0.00641 0.00000 0.00000 0.00001 0.00001 0.00642 D9 3.08282 0.00000 0.00000 0.00002 0.00002 3.08284 D10 -0.00808 0.00000 0.00000 -0.00001 -0.00001 -0.00809 D11 3.13788 0.00000 0.00000 -0.00001 -0.00001 3.13787 D12 -3.07707 0.00000 0.00000 -0.00002 -0.00002 -3.07709 D13 0.06889 0.00000 0.00000 -0.00002 -0.00002 0.06887 D14 -1.60381 0.00000 0.00000 -0.00003 -0.00003 -1.60384 D15 2.53733 0.00000 0.00000 -0.00004 -0.00004 2.53729 D16 0.49183 0.00000 0.00000 -0.00005 -0.00005 0.49178 D17 1.45817 0.00000 0.00000 -0.00002 -0.00002 1.45815 D18 -0.68388 0.00000 0.00000 -0.00002 -0.00002 -0.68390 D19 -2.72938 0.00000 0.00000 -0.00003 -0.00003 -2.72942 D20 -0.00292 0.00000 0.00000 -0.00001 -0.00001 -0.00292 D21 3.13185 0.00000 0.00000 -0.00001 -0.00001 3.13184 D22 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D23 -3.13635 0.00000 0.00000 0.00001 0.00001 -3.13634 D24 0.00578 0.00000 0.00000 0.00000 0.00000 0.00579 D25 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D26 -0.00752 0.00000 0.00000 0.00001 0.00001 -0.00751 D27 -3.13684 0.00000 0.00000 0.00001 0.00001 -3.13683 D28 0.01436 0.00000 0.00000 -0.00001 -0.00001 0.01436 D29 -3.13851 0.00000 0.00000 0.00002 0.00002 -3.13849 D30 0.92970 0.00000 0.00000 -0.00004 -0.00004 0.92966 D31 3.05419 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-0.00001 3.13876 D87 -3.11428 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00000 0.00001 0.00001 3.13985 D90 0.00181 0.00000 0.00000 0.00001 0.00001 0.00182 D91 0.00830 0.00000 0.00000 0.00001 0.00001 0.00832 D92 -3.12974 0.00000 0.00000 0.00001 0.00001 -3.12972 D93 3.13979 0.00000 0.00000 -0.00001 -0.00001 3.13978 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 -0.00001 -0.00001 -0.00537 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00001 0.00001 -3.13636 D99 3.13910 0.00000 0.00000 -0.00001 -0.00001 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00287 D101 -3.10716 0.00000 0.00000 -0.00001 -0.00001 -3.10717 D102 0.02516 0.00000 0.00000 -0.00001 -0.00001 0.02514 D103 0.00085 0.00000 0.00000 -0.00001 -0.00001 0.00084 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00002 0.00002 3.10530 D107 -3.13267 0.00000 0.00000 -0.00001 -0.00001 -3.13268 D108 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00184 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00086 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00001 0.00001 3.13888 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00001 0.00000 3.14131 D119 -3.13983 0.00000 0.00000 -0.00001 -0.00001 -3.13984 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D122 0.00124 0.00000 0.00000 -0.00001 -0.00001 0.00123 D123 -0.00867 0.00000 0.00000 0.00001 0.00001 -0.00866 D124 -3.13969 0.00000 0.00000 -0.00001 -0.00001 -3.13970 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-2.081004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989324 7.925837 6.668430 2 9 0 -2.028035 10.802658 2.837255 3 9 0 2.391032 9.503297 -0.018437 4 8 0 1.075279 8.397781 4.446906 5 7 0 1.120162 11.156001 5.091902 6 7 0 2.129732 10.893176 5.951774 7 7 0 2.734245 12.507133 4.486057 8 7 0 -0.506327 7.357950 6.483802 9 7 0 3.780896 4.284063 11.991793 10 6 0 3.069060 11.727923 5.548534 11 6 0 1.502156 12.113135 4.226269 12 6 0 -0.106737 10.393189 5.136840 13 6 0 -0.065857 9.168227 4.182013 14 6 0 -1.361407 8.310788 4.364323 15 6 0 -1.360549 7.093268 3.428838 16 6 0 -1.492553 7.854219 5.793681 17 6 0 -2.206056 7.240102 8.036202 18 6 0 -0.887221 7.011760 7.763638 19 6 0 2.993800 4.748959 11.278629 20 6 0 0.112506 6.436672 8.682785 21 6 0 -0.104894 6.412646 10.065293 22 6 0 0.834213 5.857724 10.919664 23 6 0 2.016780 5.323154 10.396605 24 6 0 2.249675 5.351372 9.017770 25 6 0 1.301610 5.905106 8.171560 26 6 0 0.050718 9.656788 2.740811 27 6 0 1.176452 9.341404 1.982416 28 6 0 1.295302 9.821983 0.688304 29 6 0 0.327063 10.619270 0.100321 30 6 0 -0.801602 10.940781 0.845896 31 6 0 -0.918352 10.458491 2.138001 32 1 0 4.028741 11.781306 6.042218 33 1 0 0.858338 12.485088 3.442143 34 1 0 0.938854 7.978441 5.313661 35 1 0 -2.220458 8.942612 4.126764 36 1 0 -2.753961 7.027250 8.941846 37 1 0 -1.006042 6.846935 10.484545 38 1 0 0.661443 5.844369 11.989684 39 1 0 3.168050 4.938958 8.615799 40 1 0 1.476354 5.924366 7.102330 41 1 0 1.956631 8.728616 2.413386 42 1 0 0.456236 10.978393 -0.913388 43 1 0 -1.590889 11.560787 0.437792 44 1 0 -0.943677 11.046115 4.885606 45 1 0 -0.221499 10.056398 6.167715 46 1 0 -0.474055 6.482398 3.610564 47 1 0 -2.250677 6.482361 3.596797 48 1 0 -1.354518 7.413760 2.384624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886520 0.000000 3 F 8.726442 5.419545 0.000000 4 O 4.656060 4.243226 4.784628 0.000000 5 N 5.459604 3.888371 5.519249 2.832987 0.000000 6 N 5.960153 5.195714 6.135426 3.098950 1.351920 7 N 7.649200 5.320066 5.425061 4.431757 2.190403 8 N 2.553792 5.242033 7.434804 2.780588 4.359822 9 N 9.350754 12.650744 13.168817 9.009348 10.095124 10 C 7.239754 5.847010 6.033228 4.034673 2.081780 11 C 6.608405 4.013597 5.061510 3.746300 1.345862 12 C 4.091809 3.024424 5.797209 2.419674 1.445401 13 C 4.033914 2.886154 4.877740 1.402122 2.487124 14 C 2.847316 2.997623 5.891643 2.439637 3.844840 15 C 3.720354 3.815112 5.636160 2.944737 5.042372 16 C 1.735119 4.209570 7.182089 2.950089 4.268553 17 C 1.718878 6.304962 9.546333 4.999042 5.921731 18 C 2.540444 6.319938 8.804283 4.095506 5.323768 19 C 8.194160 11.537889 12.271543 7.979164 9.101445 20 C 3.987052 7.603549 9.503007 4.766083 6.015138 21 C 4.706205 8.672670 10.838052 6.074524 6.981031 22 C 6.080256 9.897988 11.634257 6.957484 7.881390 23 C 6.762716 10.174933 11.228836 6.763037 7.935106 24 C 6.292406 9.285154 9.945426 5.617171 7.098025 25 C 4.975426 7.970405 9.011652 4.487504 6.090083 26 C 5.259680 2.375612 3.621336 2.354907 2.986466 27 C 6.427771 3.624189 2.346237 2.640904 3.600672 28 C 7.597058 4.077289 1.342262 4.025401 4.604558 29 C 7.835373 3.615374 2.349354 4.938385 5.082615 30 C 6.912157 2.342803 3.606430 4.791326 4.665626 31 C 5.588206 1.356025 4.063821 3.681322 3.656172 32 H 8.031812 6.921999 6.678544 4.766150 3.123129 33 H 6.782345 3.395234 4.818282 4.214581 2.134650 34 H 4.155568 4.786566 5.732824 0.972482 3.190446 35 H 2.843423 2.271482 6.225985 3.355773 4.121932 36 H 2.455865 7.214340 10.624897 6.061841 6.846713 37 H 4.433979 8.670251 11.353810 6.571917 7.222838 38 H 6.780586 10.751040 12.671788 7.973999 8.717984 39 H 7.115262 9.735186 9.797294 5.807135 7.433930 40 H 4.912885 7.366773 8.021889 3.651016 5.615933 41 H 6.573608 4.512081 2.588937 2.240857 3.710301 42 H 8.869834 4.502201 2.592350 5.981265 6.044489 43 H 7.347743 2.554071 4.505230 5.760734 5.401332 44 H 4.135126 2.330417 6.127822 3.358915 2.077033 45 H 3.528578 3.861663 6.737931 2.719159 2.041214 46 H 4.214336 4.655910 5.523061 2.601653 5.155430 47 H 3.473349 4.392202 6.613730 3.931094 5.953218 48 H 4.613654 3.484699 4.916301 3.335449 5.240016 6 7 8 9 10 6 N 0.000000 7 N 2.262436 0.000000 8 N 4.441811 6.403622 0.000000 9 N 9.104315 11.182595 7.626731 0.000000 10 C 1.319751 1.359458 5.723179 9.870833 0.000000 11 C 2.204431 1.319381 5.634026 11.260124 2.086135 12 C 2.432262 3.600480 3.344646 9.971233 3.469393 13 C 3.305769 4.368215 2.961309 9.982246 4.271665 14 C 4.623502 5.865023 2.476136 10.041718 5.719108 15 C 5.743393 6.869861 3.183168 10.375466 6.752375 16 C 4.730878 6.420694 1.301995 8.886613 5.989490 17 C 6.040600 8.046845 2.304976 7.760700 7.359068 18 C 5.239298 7.352325 1.379460 6.863595 6.542250 19 C 8.177616 10.314827 6.484450 1.159419 9.030259 20 C 5.602504 7.831764 2.463176 5.388910 6.823641 21 C 6.479949 8.736781 3.725832 4.831318 7.663371 22 C 7.191250 9.445425 4.870790 3.508392 8.264551 23 C 7.127020 9.330534 5.080993 2.595465 8.101367 24 C 6.334533 8.483875 4.247693 3.511210 7.305299 25 C 5.522144 7.695591 2.868435 4.834131 6.626412 26 C 4.020104 4.286218 4.427746 11.329655 4.613382 27 C 4.367212 4.326289 5.198876 11.512926 4.689844 28 C 5.435792 4.868625 6.550200 12.830261 5.513679 29 C 6.128959 5.347264 7.216618 13.909382 6.199249 30 C 5.887696 5.310974 6.686542 13.767433 6.141369 31 C 4.901493 4.801226 5.354354 12.542078 5.398393 32 H 2.098378 2.150390 6.350426 9.574316 1.080537 33 H 3.232472 2.146921 6.115681 12.202241 3.146025 34 H 3.212641 4.941398 1.960303 8.143898 4.318745 35 H 5.104851 6.114244 3.317382 10.935127 6.144784 36 H 6.909151 8.944472 3.347118 7.715673 8.216962 37 H 6.837481 9.055906 4.064086 5.635147 8.049515 38 H 8.006415 10.246626 5.828323 3.487915 9.049930 39 H 6.605138 8.632509 4.888556 3.493108 7.450366 40 H 5.141960 7.194442 2.523642 5.648748 6.215486 41 H 4.151563 4.379251 4.951078 10.715777 4.479118 42 H 7.066703 6.056433 8.291716 14.913454 7.010355 43 H 6.685261 5.999233 7.442738 14.673163 6.918290 44 H 3.256677 3.977603 4.043274 10.887830 4.123881 45 H 2.505017 4.191717 2.731787 9.124632 3.742346 46 H 5.631689 6.881650 3.003852 9.653097 6.620039 47 H 6.647494 7.870076 3.484854 10.568271 7.721709 48 H 6.080369 6.861228 4.186383 11.334248 6.941928 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336631 1.553673 0.000000 14 C 4.762026 2.550955 1.564253 0.000000 15 C 5.833528 3.921581 2.559093 1.535412 0.000000 16 C 5.437227 2.966192 2.521815 1.506226 2.487761 17 C 7.211996 4.770262 4.811745 3.916950 4.686603 18 C 6.651777 4.352389 4.260637 3.669832 4.361327 19 C 10.304944 8.899002 8.902437 8.914151 9.277681 20 C 7.349415 5.317501 5.267842 4.932934 5.495905 21 C 8.316994 6.335170 6.496748 6.138634 6.788406 22 C 9.185741 7.409243 7.560786 7.335582 7.902912 23 C 9.189218 7.607871 7.598889 7.531701 7.942885 24 C 8.320980 6.784852 6.581384 6.591861 6.877796 25 C 7.358339 5.597844 5.332392 5.232018 5.567066 26 C 3.216660 2.511580 1.526219 2.538032 3.006109 27 C 3.580985 3.564157 2.532103 3.629928 3.685462 28 C 4.220114 4.699091 3.806067 4.780683 4.691477 29 C 4.542679 5.060219 4.349727 5.134368 5.134175 30 C 4.255424 4.381198 3.848759 4.428270 4.667694 31 C 3.599663 3.107414 2.563107 3.124970 3.631326 32 H 3.129123 4.455194 5.201372 6.626727 7.606043 33 H 1.080604 2.859967 3.521806 4.816894 5.830555 34 H 4.312242 2.637335 1.925009 2.510557 3.102151 35 H 4.890805 2.755402 2.167086 1.092522 2.155602 36 H 8.137409 5.728474 5.870749 4.953826 5.686758 37 H 8.555112 6.479399 6.781906 6.302877 7.068901 38 H 10.013732 8.260952 8.516849 8.265668 8.884609 39 H 8.573913 7.250933 6.928443 7.068258 7.214834 40 H 6.824461 5.132223 4.629179 4.609185 4.786324 41 H 3.866273 3.800723 2.722454 3.871707 3.835256 42 H 5.366346 6.104479 5.432531 6.186613 6.103265 43 H 4.921847 5.064291 4.697792 5.102235 5.381277 44 H 2.748702 1.090825 2.189081 2.815714 4.233315 45 H 3.312154 1.090551 2.180845 2.756586 4.192735 46 H 5.999142 4.214110 2.776122 2.167615 1.091813 47 H 6.796000 4.718346 3.511380 2.173257 1.092586 48 H 5.799687 4.243660 2.823014 2.173457 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432104 0.000000 18 C 2.226409 1.365927 0.000000 19 C 7.736580 6.614955 5.704187 0.000000 20 C 3.596189 2.537577 1.474791 4.229496 0.000000 21 C 4.717034 3.035915 2.503715 3.720476 1.399703 22 C 5.972900 4.412318 3.775663 2.453984 2.420675 23 C 6.317327 5.203704 4.268152 1.436048 2.793450 24 C 5.537442 4.938048 3.764286 2.455220 2.420244 25 C 4.154600 3.755563 2.486375 3.722105 1.399244 26 C 3.866647 6.242961 5.753668 10.278271 6.758700 27 C 4.884777 7.246044 6.565708 10.526770 7.380000 28 C 6.140774 8.539158 7.919666 11.864883 8.761909 29 C 6.585656 8.989643 8.556579 12.904519 9.549809 30 C 5.872380 8.207802 7.956111 12.711634 9.085121 31 C 4.525034 6.841417 6.597630 11.465373 7.750606 32 H 6.780005 7.966881 7.062474 8.828647 7.132643 33 H 5.700998 7.616152 7.188854 11.216881 8.037657 34 H 2.481449 4.224669 3.204904 7.087538 3.796169 35 H 2.119683 4.264089 4.328113 9.794099 5.699103 36 H 3.490841 1.079674 2.207517 6.609684 2.938116 37 H 4.822398 2.754814 2.728483 4.585936 2.160047 38 H 6.860733 5.079433 4.649798 2.673091 3.404076 39 H 6.179346 5.874710 4.633347 2.675281 3.403526 40 H 3.775091 4.020376 2.684444 4.596270 2.149507 41 H 4.907936 7.152601 6.297642 9.772713 6.925256 42 H 7.651341 10.057723 9.634825 13.924452 10.622237 43 H 6.514127 8.762567 8.651983 13.599416 9.855862 44 H 3.363638 5.099567 4.956034 9.799421 6.064738 45 H 2.570034 3.919341 3.501425 8.039185 4.420357 46 H 2.772224 4.812506 4.207012 8.592441 5.106228 47 H 2.698711 4.503829 4.416089 9.461488 5.608386 48 H 3.440163 5.718007 5.414219 10.252432 6.540160 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407958 1.399222 0.000000 24 C 2.787041 2.424278 1.398650 0.000000 25 C 2.412898 2.787971 2.408519 1.386189 0.000000 26 C 8.012285 9.052093 9.014264 7.922893 6.718101 27 C 8.692087 9.598310 9.362215 8.158945 7.080206 28 C 10.075318 10.982198 10.724322 9.501431 8.446364 29 C 10.825107 11.831640 11.701173 10.534139 9.397765 30 C 10.294984 11.401498 11.433156 10.360083 9.134926 31 C 8.937144 10.067579 10.158308 9.135113 7.878158 32 H 7.880011 8.311637 8.044650 7.305001 6.819168 33 H 9.037062 9.991789 10.049867 9.160423 8.115420 34 H 5.110688 5.994636 5.835134 4.726539 3.549351 35 H 6.792824 8.061701 8.388418 7.536646 6.163747 36 H 2.942351 4.260815 5.270696 5.277376 4.277873 37 H 1.084641 2.134104 3.386310 3.871411 3.400323 38 H 2.147904 1.083961 2.155576 3.405554 3.871896 39 H 3.871040 3.405690 2.155063 1.084011 2.148113 40 H 3.393805 3.871540 3.392014 2.143655 1.083586 41 H 8.256227 9.047575 8.679434 7.423580 6.446536 42 H 11.903460 12.899040 12.740995 11.554553 10.439788 43 H 11.018181 12.176850 12.292326 11.266001 10.008218 44 H 7.000125 8.154149 8.478661 7.726731 6.501444 45 H 5.336819 6.428406 6.730304 6.030488 4.854738 46 H 6.465653 7.451491 7.321096 6.159204 4.928380 47 H 6.815474 7.970639 8.111248 7.135773 5.820689 48 H 7.845793 8.947552 8.940253 7.825744 6.543674 26 27 28 29 30 26 C 0.000000 27 C 1.393523 0.000000 28 C 2.406047 1.385571 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442496 2.786104 2.381922 1.390373 0.000000 31 C 1.394705 2.379136 2.721585 2.393543 1.384113 32 H 5.589054 5.529074 6.322580 7.096399 7.144260 33 H 3.023805 3.480624 3.855735 3.864105 3.446851 34 H 3.197686 3.607120 4.991956 5.875984 5.636095 35 H 2.754841 4.036862 4.995685 5.051068 4.095110 36 H 7.296131 8.320884 9.608747 10.028354 9.201730 37 H 8.305265 9.125341 10.493494 11.128333 10.474012 38 H 10.022434 10.613195 11.997682 12.816725 12.340904 39 H 8.154212 8.206691 9.497172 10.623112 10.590156 40 H 5.914919 6.162761 7.507591 8.508298 8.336455 41 H 2.145044 1.081630 2.146791 3.402989 3.867628 42 H 3.906950 3.403546 2.146331 1.083172 2.163019 43 H 3.409395 3.869069 3.378801 2.163072 1.083480 44 H 2.742115 3.978630 4.912115 4.969500 4.043580 45 H 3.460847 4.470146 5.690305 6.118089 5.425902 46 H 3.332958 3.680891 4.777348 5.484278 5.256221 47 H 4.013243 4.746110 5.673303 5.998675 5.435511 48 H 2.670718 3.206773 3.962144 4.280310 3.887580 31 32 33 34 35 31 C 0.000000 32 H 6.439447 0.000000 33 H 2.994079 4.160186 0.000000 34 H 4.436742 4.953784 4.880465 0.000000 35 H 2.819317 7.125982 4.743082 3.509929 0.000000 36 H 7.838060 8.775758 8.548885 5.263589 5.209439 37 H 9.094824 8.332545 9.211955 5.639234 6.803532 38 H 10.992795 9.053080 10.825820 7.014307 8.929164 39 H 9.440646 7.360831 9.436396 5.011176 8.075685 40 H 7.137050 6.476284 7.538037 2.776233 5.624075 41 H 3.366575 5.175034 4.046687 3.163895 4.519903 42 H 3.386852 7.860528 4.626280 6.928836 6.059062 43 H 2.134964 7.939676 3.984867 6.557964 4.567243 44 H 2.809854 5.157829 2.720568 3.624607 2.575020 45 H 4.109243 4.588637 3.807010 2.528583 3.066241 46 H 4.263233 7.366582 6.151091 2.671140 3.060888 47 H 4.439908 8.572630 6.761851 3.919053 2.516866 48 H 3.085685 7.837916 5.633245 3.762668 2.474327 36 37 38 39 40 36 H 0.000000 37 H 2.338302 0.000000 38 H 4.727949 2.459896 0.000000 39 H 6.287884 4.955364 4.299529 0.000000 40 H 4.742967 4.295672 4.955473 2.474561 0.000000 41 H 8.228312 8.801236 10.084735 7.368784 5.484586 42 H 11.092454 12.211473 13.888469 11.603194 9.530770 43 H 9.706937 11.113041 13.084213 11.548849 9.251664 44 H 5.990115 6.998937 8.949999 8.253363 6.082987 45 H 4.825444 5.436100 7.239896 6.608354 4.563979 46 H 5.823864 6.904165 8.479745 6.379617 4.038307 47 H 5.396271 7.008787 8.906628 7.545533 5.146929 48 H 6.716025 8.127204 9.939027 8.087386 5.699902 41 42 43 44 45 41 H 0.000000 42 H 4.287202 0.000000 43 H 4.950662 2.521030 0.000000 44 H 4.460321 5.965960 4.524027 0.000000 45 H 4.538969 7.172964 6.080331 1.773382 0.000000 46 H 3.519512 6.445585 6.091291 4.761700 4.401849 47 H 4.914017 6.919787 6.017062 4.919057 4.847775 48 H 3.562777 5.182888 4.587359 4.429188 4.751741 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773578 1.771995 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327584 0.0729510 0.0654675 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5811637760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5387131256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000095 -0.000014 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 1.02D-14 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3649 3578. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 2213 1160. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000200 0.000000255 -0.000000932 2 9 0.000000004 0.000001372 0.000000802 3 9 0.000000751 0.000000231 0.000000232 4 8 -0.000001842 0.000000261 0.000002226 5 7 -0.000000603 0.000001588 -0.000003333 6 7 0.000000179 -0.000002550 0.000005118 7 7 -0.000001935 -0.000000651 -0.000000857 8 7 -0.000001118 -0.000001480 -0.000000153 9 7 0.000001284 -0.000003666 0.000000953 10 6 0.000001180 0.000001273 -0.000001530 11 6 0.000001003 0.000000665 0.000001488 12 6 0.000000436 -0.000001185 0.000000520 13 6 -0.000000731 0.000000654 -0.000000689 14 6 0.000000095 0.000001457 -0.000001941 15 6 -0.000001209 0.000001294 0.000000398 16 6 -0.000001830 0.000001637 -0.000000678 17 6 0.000001083 -0.000000180 -0.000001002 18 6 0.000003443 -0.000000002 0.000002711 19 6 -0.000002691 0.000001175 -0.000003184 20 6 -0.000001109 -0.000000389 -0.000002887 21 6 -0.000000554 0.000000030 -0.000001241 22 6 0.000000980 -0.000002488 0.000000911 23 6 0.000002737 -0.000002707 -0.000001628 24 6 -0.000000721 -0.000001696 0.000000472 25 6 -0.000001638 -0.000000847 -0.000000607 26 6 -0.000000711 -0.000000227 0.000001746 27 6 0.000000829 0.000000995 -0.000001517 28 6 -0.000000480 0.000001347 0.000000301 29 6 -0.000001744 0.000001352 0.000001156 30 6 -0.000000669 0.000002030 0.000000612 31 6 -0.000001453 0.000001437 -0.000001464 32 1 0.000001909 -0.000001447 0.000000934 33 1 0.000001634 0.000000259 0.000001957 34 1 0.000001186 -0.000000608 -0.000000320 35 1 -0.000000014 0.000000003 0.000000177 36 1 -0.000000055 -0.000000304 -0.000000055 37 1 0.000000200 -0.000000894 -0.000000071 38 1 -0.000000257 -0.000001808 -0.000000403 39 1 -0.000000633 -0.000001050 -0.000000749 40 1 -0.000000673 0.000000300 -0.000000999 41 1 0.000000946 -0.000000399 -0.000000361 42 1 0.000000165 0.000001410 0.000000805 43 1 0.000000998 0.000000677 0.000001572 44 1 0.000001916 -0.000000812 0.000001328 45 1 0.000000031 0.000001265 0.000000588 46 1 -0.000000062 0.000000159 -0.000000811 47 1 -0.000000023 0.000001157 0.000000169 48 1 -0.000000030 0.000001106 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005118 RMS 0.000001358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002989 RMS 0.000000753 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 108 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 DE= 4.61D-10 DEPred=-2.08D-11 R=-2.21D+01 Trust test=-2.21D+01 RLast= 2.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 -1 Eigenvalues --- 0.00000 0.00058 0.00214 0.00317 0.00451 Eigenvalues --- 0.00478 0.00644 0.00715 0.00970 0.01130 Eigenvalues --- 0.01268 0.01299 0.01665 0.01768 0.01803 Eigenvalues --- 0.01874 0.01947 0.01974 0.02020 0.02092 Eigenvalues --- 0.02149 0.02162 0.02200 0.02219 0.02285 Eigenvalues --- 0.02392 0.02491 0.02522 0.02667 0.02691 Eigenvalues --- 0.02861 0.03278 0.03390 0.03486 0.04259 Eigenvalues --- 0.04325 0.04591 0.04775 0.05060 0.05253 Eigenvalues --- 0.05277 0.05388 0.05473 0.06038 0.06751 Eigenvalues --- 0.06981 0.07344 0.07854 0.08442 0.10023 Eigenvalues --- 0.10704 0.11675 0.12023 0.12534 0.13345 Eigenvalues --- 0.13801 0.14008 0.14537 0.14859 0.14976 Eigenvalues --- 0.15315 0.15622 0.15793 0.15936 0.16127 Eigenvalues --- 0.16429 0.17083 0.18322 0.18470 0.19273 Eigenvalues --- 0.19925 0.20277 0.20611 0.21220 0.21587 Eigenvalues --- 0.21750 0.22126 0.22635 0.22945 0.23165 Eigenvalues --- 0.23593 0.24195 0.24504 0.25428 0.26525 Eigenvalues --- 0.27233 0.27561 0.28474 0.29044 0.29915 Eigenvalues --- 0.31023 0.31805 0.32052 0.32728 0.33202 Eigenvalues --- 0.33878 0.34393 0.34491 0.34606 0.34753 Eigenvalues --- 0.35150 0.35346 0.35446 0.35571 0.35591 Eigenvalues --- 0.35690 0.35924 0.36438 0.36529 0.36677 Eigenvalues --- 0.36943 0.37695 0.37908 0.38223 0.40179 Eigenvalues --- 0.40751 0.42048 0.42771 0.43341 0.44011 Eigenvalues --- 0.44867 0.45346 0.45796 0.46236 0.46880 Eigenvalues --- 0.47816 0.48300 0.48700 0.48987 0.49657 Eigenvalues --- 0.51434 0.51672 0.52497 0.53647 0.57219 Eigenvalues --- 0.59593 0.64704 1.22821 Eigenvalue 1 is 5.02D-08 Eigenvector: D13 D63 D65 D67 D18 1 0.24015 -0.23298 -0.23259 -0.22246 -0.22242 D19 D12 D9 D75 D17 1 -0.20447 0.19883 -0.19719 0.18572 -0.18404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 206 205 204 203 202 RFO step: Lambda=-2.78552900D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03415 0.76151 0.02390 0.04122 0.13923 Iteration 1 RMS(Cart)= 0.00007346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83773 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00001 0.00000 0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46041 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04205 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 -0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 -0.00001 0.00000 -0.00001 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 -0.00001 0.00000 -0.00001 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 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0.00001 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78668 0.00000 -0.00001 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20989 0.00000 -0.00001 0.00000 -0.00001 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91794 0.00000 0.00001 0.00000 0.00001 1.91795 A20 1.89845 0.00000 -0.00001 0.00000 -0.00001 1.89844 A21 1.91616 0.00000 -0.00001 0.00000 -0.00001 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-3.13970 0.00000 0.00001 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-4.661246D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989289 7.925899 6.668446 2 9 0 -2.028053 10.802617 2.837272 3 9 0 2.391040 9.503372 -0.018435 4 8 0 1.075307 8.397795 4.446915 5 7 0 1.120153 11.156044 5.091848 6 7 0 2.129773 10.893238 5.951673 7 7 0 2.734176 12.507206 4.485918 8 7 0 -0.506307 7.357949 6.483817 9 7 0 3.780772 4.283906 11.991860 10 6 0 3.069066 11.728002 5.548376 11 6 0 1.502082 12.113188 4.226201 12 6 0 -0.106721 10.393194 5.136836 13 6 0 -0.065839 9.168225 4.182017 14 6 0 -1.361373 8.310769 4.364327 15 6 0 -1.360472 7.093228 3.428870 16 6 0 -1.492526 7.854229 5.793692 17 6 0 -2.206026 7.240176 8.036228 18 6 0 -0.887196 7.011797 7.763666 19 6 0 2.993723 4.748840 11.278667 20 6 0 0.112507 6.436676 8.682811 21 6 0 -0.104905 6.412629 10.065317 22 6 0 0.834175 5.857657 10.919687 23 6 0 2.016737 5.323068 10.396630 24 6 0 2.249640 5.351304 9.017798 25 6 0 1.301599 5.905082 8.171589 26 6 0 0.050721 9.656783 2.740813 27 6 0 1.176462 9.341429 1.982412 28 6 0 1.295300 9.822027 0.688307 29 6 0 0.327043 10.619300 0.100334 30 6 0 -0.801628 10.940780 0.845913 31 6 0 -0.918368 10.458471 2.138010 32 1 0 4.028777 11.781394 6.042005 33 1 0 0.858218 12.485136 3.442113 34 1 0 0.938898 7.978454 5.313670 35 1 0 -2.220436 8.942565 4.126743 36 1 0 -2.753935 7.027351 8.941876 37 1 0 -1.006044 6.846934 10.484572 38 1 0 0.661387 5.844277 11.989704 39 1 0 3.168008 4.938875 8.615827 40 1 0 1.476354 5.924368 7.102361 41 1 0 1.956659 8.728653 2.413370 42 1 0 0.456213 10.978444 -0.913368 43 1 0 -1.590925 11.560775 0.437820 44 1 0 -0.943686 11.046092 4.885626 45 1 0 -0.221442 10.056419 6.167721 46 1 0 -0.473955 6.482393 3.610608 47 1 0 -2.250577 6.482294 3.596846 48 1 0 -1.354448 7.413699 2.384650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886448 0.000000 3 F 8.726439 5.419546 0.000000 4 O 4.656052 4.243225 4.784642 0.000000 5 N 5.459579 3.888344 5.519191 2.833000 0.000000 6 N 5.960172 5.195692 6.135322 3.098941 1.351924 7 N 7.649173 5.320008 5.424939 4.431775 2.190402 8 N 2.553792 5.242017 7.434833 2.780602 4.359871 9 N 9.350752 12.650791 13.168954 9.009429 10.095313 10 C 7.239765 5.846968 6.033082 4.034671 2.081782 11 C 6.608355 4.013548 5.061454 3.746331 1.345860 12 C 4.091768 3.024424 5.797190 2.419669 1.445401 13 C 4.033889 2.886150 4.877743 1.402122 2.487125 14 C 2.847314 2.997610 5.891648 2.439632 3.844846 15 C 3.720381 3.815131 5.636182 2.944712 5.042367 16 C 1.735116 4.209537 7.182102 2.950091 4.268567 17 C 1.718879 6.304903 9.546343 4.999040 5.921728 18 C 2.540449 6.319907 8.804309 4.095515 5.323799 19 C 8.194160 11.537920 12.271646 7.979224 9.101607 20 C 3.987052 7.603536 9.503053 4.766108 6.015214 21 C 4.706208 8.672666 10.838104 6.074556 6.981128 22 C 6.080259 9.898000 11.634327 6.957530 7.881522 23 C 6.762720 10.174953 11.228919 6.763087 7.935250 24 C 6.292406 9.285170 9.945510 5.617218 7.098157 25 C 4.975425 7.970406 9.011718 4.487541 6.090183 26 C 5.259650 2.375614 3.621336 2.354912 2.986441 27 C 6.427762 3.624193 2.346234 2.640919 3.600637 28 C 7.597043 4.077289 1.342263 4.025415 4.604503 29 C 7.835341 3.615372 2.349359 4.938396 5.082551 30 C 6.912109 2.342802 3.606434 4.791333 4.665569 31 C 5.588155 1.356026 4.063822 3.681326 3.656136 32 H 8.031844 6.921958 6.678360 4.766135 3.123132 33 H 6.782270 3.395182 4.818283 4.214631 2.134648 34 H 4.155578 4.786569 5.732838 0.972481 3.190476 35 H 2.843412 2.271463 6.225971 3.355772 4.121947 36 H 2.455864 7.214273 10.624906 6.061839 6.846706 37 H 4.433987 8.670244 11.353854 6.571948 7.222923 38 H 6.780588 10.751057 12.671862 7.974049 8.718128 39 H 7.115259 9.735205 9.797387 5.807181 7.434066 40 H 4.912878 7.366761 8.021948 3.651037 5.616002 41 H 6.573620 4.512090 2.588929 2.240882 3.710285 42 H 8.869803 4.502199 2.592353 5.981275 6.044416 43 H 7.347683 2.554067 4.505233 5.760736 5.401271 44 H 4.135038 2.330426 6.127821 3.358910 2.077028 45 H 3.528571 3.861676 6.737911 2.719148 2.041214 46 H 4.214378 4.655921 5.523085 2.601612 5.155411 47 H 3.473387 4.392227 6.613756 3.931064 5.953216 48 H 4.613670 3.484735 4.916323 3.335429 5.240011 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441887 6.403684 0.000000 9 N 9.104555 11.182897 7.626750 0.000000 10 C 1.319754 1.359458 5.723259 9.871149 0.000000 11 C 2.204434 1.319379 5.634071 11.260353 2.086134 12 C 2.432264 3.600478 3.344657 9.971326 3.469395 13 C 3.305762 4.368207 2.961316 9.982316 4.271653 14 C 4.623517 5.865014 2.476134 10.041739 5.719111 15 C 5.743380 6.869836 3.183139 10.375426 6.752350 16 C 4.730918 6.420708 1.301996 8.886628 5.989526 17 C 6.040645 8.046857 2.304972 7.760690 7.359116 18 C 5.239370 7.352379 1.379460 6.863596 6.542331 19 C 8.177830 10.315088 6.484461 1.159420 9.030537 20 C 5.602626 7.831883 2.463178 5.388914 6.823785 21 C 6.480101 8.736930 3.725842 4.831305 7.663552 22 C 7.191440 9.445628 4.870801 3.508373 8.264785 23 C 7.127217 9.330760 5.081003 2.595464 8.101614 24 C 6.334708 8.484082 4.247697 3.511231 7.305520 25 C 5.522282 7.695745 2.868435 4.834147 6.626581 26 C 4.020062 4.286168 4.427753 11.329737 4.613324 27 C 4.367144 4.326218 5.198899 11.513037 4.689752 28 C 5.435702 4.868512 6.550222 12.830380 5.513552 29 C 6.128870 5.347133 7.216630 13.909488 6.199118 30 C 5.887627 5.310860 6.686543 13.767515 6.141265 31 C 4.901449 4.801153 5.354350 12.542150 5.398326 32 H 2.098380 2.150395 6.350515 9.574686 1.080539 33 H 3.232473 2.146913 6.115713 12.202446 3.146021 34 H 3.212662 4.941436 1.960328 8.143964 4.318774 35 H 5.104881 6.114234 3.317385 10.935157 6.144797 36 H 6.909197 8.944481 3.347116 7.715652 8.217013 37 H 6.837624 9.056035 4.064101 5.635125 8.049682 38 H 8.006621 10.246847 5.828336 3.487882 9.050184 39 H 6.605308 8.632728 4.888556 3.493144 7.450589 40 H 5.142053 7.194557 2.523627 5.648774 6.215607 41 H 4.151504 4.379207 4.951118 10.715905 4.479041 42 H 7.066601 6.056279 8.291729 14.913565 7.010204 43 H 6.685191 5.999111 7.442730 14.673234 6.918184 44 H 3.256681 3.977599 4.043255 10.887894 4.123883 45 H 2.505026 4.191718 2.731813 9.124704 3.742355 46 H 5.631655 6.881617 3.003827 9.653053 6.619996 47 H 6.647488 7.870056 3.484804 10.568176 7.721691 48 H 6.080348 6.861194 4.186361 11.334221 6.941890 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336635 1.553672 0.000000 14 C 4.762021 2.550963 1.564250 0.000000 15 C 5.833519 3.921583 2.559086 1.535411 0.000000 16 C 5.437228 2.966186 2.521809 1.506225 2.487759 17 C 7.211978 4.770228 4.811728 3.916946 4.686609 18 C 6.651804 4.352380 4.260636 3.669833 4.361315 19 C 10.305139 8.899076 8.902489 8.914162 9.277633 20 C 7.349495 5.317520 5.267856 4.932935 5.495873 21 C 8.317095 6.335205 6.496773 6.138643 6.788379 22 C 9.185887 7.409301 7.560825 7.335593 7.902875 23 C 9.189385 7.607935 7.598932 7.531710 7.942838 24 C 8.321137 6.784907 6.581422 6.591862 6.877741 25 C 7.358455 5.597877 5.332417 5.232016 5.567018 26 C 3.216637 2.511577 1.526219 2.538023 3.006111 27 C 3.580958 3.564149 2.532109 3.629930 3.685470 28 C 4.220056 4.699076 3.806070 4.780684 4.691498 29 C 4.542598 5.060201 4.349726 5.134365 5.134204 30 C 4.255345 4.381183 3.848756 4.428263 4.667722 31 C 3.599612 3.107409 2.563104 3.124958 3.631341 32 H 3.129124 4.455196 5.201353 6.626730 7.606009 33 H 1.080602 2.859969 3.521823 4.816888 5.830561 34 H 4.312284 2.637339 1.925017 2.510564 3.102128 35 H 4.890796 2.755431 2.167088 1.092520 2.155600 36 H 8.137384 5.728435 5.870730 4.953821 5.686767 37 H 8.555194 6.479430 6.781930 6.302893 7.068890 38 H 10.013890 8.261019 8.516893 8.265683 8.884575 39 H 8.574083 7.250987 6.928480 7.068254 7.214769 40 H 6.824548 5.132233 4.629188 4.609168 4.786267 41 H 3.866274 3.800724 2.722468 3.871718 3.835259 42 H 5.366251 6.104456 5.432529 6.186613 6.103301 43 H 4.921756 5.064273 4.697786 5.102224 5.381308 44 H 2.748694 1.090822 2.189079 2.815707 4.233318 45 H 3.312150 1.090551 2.180853 2.756622 4.192755 46 H 5.999127 4.214094 2.776106 2.167617 1.091815 47 H 6.795991 4.718349 3.511372 2.173254 1.092585 48 H 5.799678 4.243670 2.823013 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736589 6.614949 5.704186 0.000000 20 C 3.596191 2.537573 1.474788 4.229499 0.000000 21 C 4.717042 3.035909 2.503714 3.720471 1.399704 22 C 5.972910 4.412314 3.775663 2.453974 2.420678 23 C 6.317336 5.203703 4.268154 1.436046 2.793455 24 C 5.537445 4.938044 3.764284 2.455228 2.420245 25 C 4.154599 3.755560 2.486372 3.722111 1.399242 26 C 3.866638 6.242942 5.753667 10.278332 6.758716 27 C 4.884785 7.246046 6.565727 10.526855 7.380036 28 C 6.140779 8.539156 7.919683 11.864973 8.761945 29 C 6.585650 8.989624 8.556583 12.904596 9.549831 30 C 5.872364 8.207767 7.956100 12.711693 9.085128 31 C 4.525014 6.841379 6.597615 11.465423 7.750610 32 H 6.780050 7.966954 7.062575 8.828974 7.132814 33 H 5.700985 7.616108 7.188862 11.217051 8.037716 34 H 2.481466 4.224680 3.204922 7.087587 3.796196 35 H 2.119681 4.264083 4.328117 9.794120 5.699110 36 H 3.490837 1.079675 2.207518 6.609673 2.938112 37 H 4.822412 2.754811 2.728486 4.585926 2.160049 38 H 6.860744 5.079426 4.649798 2.673078 3.404079 39 H 6.179345 5.874706 4.633343 2.675295 3.403525 40 H 3.775079 4.020371 2.684436 4.596281 2.149502 41 H 4.907960 7.152625 6.297680 9.772814 6.925311 42 H 7.651337 10.057705 9.634830 13.924533 10.622261 43 H 6.514103 8.762519 8.651962 13.599464 9.855859 44 H 3.363600 5.099490 4.955990 9.799467 6.064724 45 H 2.570057 3.919326 3.501427 8.039244 4.420377 46 H 2.772233 4.812527 4.207009 8.592387 5.106199 47 H 2.698700 4.503831 4.416058 9.461391 5.608323 48 H 3.440160 5.718009 5.414208 10.252394 6.540134 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386190 0.000000 26 C 8.012310 9.052134 9.014313 7.922938 6.718131 27 C 8.692130 9.598370 9.362284 8.159012 7.080258 28 C 10.075361 10.982258 10.724395 9.501503 8.446420 29 C 10.825135 11.831687 11.701233 10.534199 9.397807 30 C 10.294998 11.401531 11.433200 10.360125 9.134951 31 C 8.937156 10.067608 10.158347 9.135147 7.878177 32 H 7.880229 8.311915 8.044939 7.305254 6.819360 33 H 9.037134 9.991906 10.050010 9.160562 8.115519 34 H 5.110722 5.994678 5.835177 4.726577 3.549383 35 H 6.792842 8.061723 8.388437 7.536654 6.163749 36 H 2.942340 4.260804 5.270693 5.277373 4.277872 37 H 1.084641 2.134104 3.386312 3.871410 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871540 3.392017 2.143659 1.083586 41 H 8.256289 9.047652 8.679519 7.423665 6.446607 42 H 11.903489 12.899089 12.741058 11.554616 10.439833 43 H 11.018184 12.176872 12.292360 11.266033 10.008234 44 H 7.000124 8.154173 8.478696 7.726758 6.501449 45 H 5.336857 6.428461 6.730359 6.030530 4.854764 46 H 6.465627 7.451452 7.321043 6.159143 4.928329 47 H 6.815415 7.970563 8.111155 7.135673 5.820602 48 H 7.845772 8.947524 8.940215 7.825700 6.543636 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442497 2.786107 2.381922 1.390372 0.000000 31 C 1.394707 2.379139 2.721585 2.393541 1.384112 32 H 5.588986 5.528962 6.322428 7.096249 7.144145 33 H 3.023815 3.480646 3.855728 3.864062 3.446792 34 H 3.197693 3.607135 4.991971 5.875995 5.636103 35 H 2.754826 4.036851 4.995668 5.051046 4.095086 36 H 7.296108 8.320885 9.608742 10.028330 9.201687 37 H 8.305288 9.125380 10.493530 11.128354 10.474021 38 H 10.022480 10.613259 11.997746 12.816776 12.340941 39 H 8.154258 8.206762 9.497251 10.623179 10.590205 40 H 5.914935 6.162802 7.507637 8.508331 8.336470 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742125 3.978637 4.912116 4.969499 4.043581 45 H 3.460850 4.470141 5.690292 6.118076 5.425896 46 H 3.332953 3.680895 4.777370 5.484307 5.256246 47 H 4.013246 4.746119 5.673328 5.998711 5.435548 48 H 2.670726 3.206781 3.962170 4.280350 3.887624 31 32 33 34 35 31 C 0.000000 32 H 6.439374 0.000000 33 H 2.994047 4.160184 0.000000 34 H 4.436748 4.953804 4.880515 0.000000 35 H 2.819293 7.125997 4.743063 3.509942 0.000000 36 H 7.838015 8.775840 8.548829 5.263601 5.209431 37 H 9.094833 8.332750 9.212005 5.639270 6.803558 38 H 10.992829 9.053386 10.825945 7.014353 8.929191 39 H 9.440684 7.361083 9.436552 5.011209 8.075688 40 H 7.137055 6.476417 7.538116 2.776246 5.624061 41 H 3.366582 5.174929 4.046734 3.163918 4.519904 42 H 3.386850 7.860353 4.626223 6.928847 6.059041 43 H 2.134960 7.939560 3.984787 6.557968 4.567217 44 H 2.809863 5.157835 2.720558 3.624603 2.575038 45 H 4.109248 4.588649 3.807004 2.528583 3.066307 46 H 4.263243 7.366525 6.151098 2.671099 3.060888 47 H 4.439928 8.572604 6.761853 3.919021 2.516869 48 H 3.085714 7.837864 5.633258 3.762651 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338286 0.000000 38 H 4.727932 2.459893 0.000000 39 H 6.287881 4.955362 4.299529 0.000000 40 H 4.742967 4.295670 4.955472 2.474565 0.000000 41 H 8.228336 8.801294 10.084817 7.368871 5.484646 42 H 11.092431 12.211495 13.888521 11.603266 9.530807 43 H 9.706879 11.113038 13.084238 11.548888 9.251670 44 H 5.990029 6.998930 8.950032 8.253395 6.082974 45 H 4.825423 5.436138 7.239960 6.608393 4.563980 46 H 5.823891 6.904157 8.479708 6.379543 4.038247 47 H 5.396278 7.008752 8.906552 7.545421 5.146837 48 H 6.716029 8.127197 9.939001 8.087331 5.699854 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521030 0.000000 44 H 4.460334 5.965955 4.524024 0.000000 45 H 4.538969 7.172947 6.080324 1.773375 0.000000 46 H 3.519510 6.445622 6.091319 4.761687 4.401846 47 H 4.914018 6.919834 6.017105 4.919062 4.847799 48 H 3.562774 5.182936 4.587408 4.429208 4.751767 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773576 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729499 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5803528670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5379021106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000077 0.000018 -0.000013 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 9.33D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2419 616. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3672 3474. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000010 0.000000036 0.000000443 2 9 0.000000072 0.000001129 0.000000680 3 9 -0.000000544 0.000000912 0.000000135 4 8 -0.000000158 0.000000578 -0.000000422 5 7 0.000000369 -0.000000020 0.000000453 6 7 0.000000974 -0.000000563 0.000000466 7 7 0.000000668 -0.000000192 0.000000648 8 7 -0.000000044 -0.000000419 0.000000070 9 7 -0.000000069 -0.000001854 -0.000001327 10 6 0.000000219 -0.000000485 0.000000604 11 6 0.000000865 0.000000201 0.000000644 12 6 0.000000219 -0.000000283 0.000000911 13 6 0.000000567 0.000000488 0.000000095 14 6 -0.000000135 0.000000208 -0.000000142 15 6 0.000000279 0.000000865 0.000000059 16 6 -0.000000219 0.000000879 -0.000000402 17 6 0.000000229 -0.000000036 -0.000000077 18 6 -0.000000448 -0.000000191 -0.000000256 19 6 -0.000000061 -0.000002376 -0.000000797 20 6 -0.000000426 -0.000000720 -0.000000209 21 6 0.000000105 -0.000001081 -0.000000415 22 6 0.000000104 -0.000001271 -0.000000766 23 6 -0.000000641 -0.000001110 -0.000001115 24 6 0.000000047 -0.000001075 -0.000000395 25 6 -0.000000213 -0.000000489 -0.000001019 26 6 0.000000321 0.000000550 0.000000734 27 6 -0.000000239 0.000000619 0.000000365 28 6 0.000000323 0.000000709 -0.000000030 29 6 -0.000000159 0.000001281 0.000000610 30 6 -0.000000209 0.000001308 0.000000566 31 6 -0.000000205 0.000000980 0.000000179 32 1 0.000000591 -0.000000843 0.000000338 33 1 0.000000299 0.000000350 0.000000598 34 1 -0.000000263 -0.000000249 0.000000064 35 1 -0.000000250 0.000000735 0.000000128 36 1 0.000000136 -0.000000239 -0.000000111 37 1 0.000000219 -0.000000989 -0.000000303 38 1 0.000000127 -0.000001386 -0.000000476 39 1 -0.000000167 -0.000001278 -0.000001081 40 1 -0.000000395 -0.000000666 -0.000000603 41 1 -0.000000238 0.000000367 -0.000000183 42 1 -0.000000090 0.000001361 0.000000437 43 1 0.000000120 0.000001456 0.000000908 44 1 0.000000227 0.000000429 0.000000431 45 1 0.000000240 -0.000000120 0.000000417 46 1 -0.000000905 0.000000675 -0.000000528 47 1 -0.000000684 0.000000880 -0.000000269 48 1 -0.000000551 0.000000939 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002376 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000583 RMS 0.000000136 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 109 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 DE= -5.04D-10 DEPred=-4.66D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 1 Eigenvalues --- 0.00000 0.00191 0.00270 0.00375 0.00453 Eigenvalues --- 0.00670 0.00810 0.01013 0.01036 0.01282 Eigenvalues --- 0.01410 0.01570 0.01670 0.01859 0.01873 Eigenvalues --- 0.01894 0.01994 0.02048 0.02101 0.02144 Eigenvalues --- 0.02168 0.02204 0.02227 0.02268 0.02375 Eigenvalues --- 0.02432 0.02466 0.02530 0.02699 0.02852 Eigenvalues --- 0.02918 0.03407 0.03808 0.03922 0.04400 Eigenvalues --- 0.04514 0.04774 0.04982 0.05122 0.05297 Eigenvalues --- 0.05479 0.05913 0.06095 0.06882 0.07060 Eigenvalues --- 0.07245 0.07667 0.08052 0.08524 0.09967 Eigenvalues --- 0.10716 0.11538 0.11876 0.12917 0.13340 Eigenvalues --- 0.13941 0.14424 0.14807 0.14982 0.15253 Eigenvalues --- 0.15419 0.15657 0.15752 0.15879 0.16262 Eigenvalues --- 0.16538 0.16838 0.18568 0.18743 0.19267 Eigenvalues --- 0.20358 0.20594 0.21048 0.21217 0.21602 Eigenvalues --- 0.22166 0.22399 0.22779 0.23227 0.23530 Eigenvalues --- 0.23858 0.24571 0.25086 0.26611 0.26861 Eigenvalues --- 0.27232 0.28605 0.29533 0.29665 0.30299 Eigenvalues --- 0.31827 0.32061 0.32308 0.33285 0.33548 Eigenvalues --- 0.33939 0.34233 0.34315 0.34580 0.34828 Eigenvalues --- 0.35068 0.35181 0.35428 0.35636 0.35669 Eigenvalues --- 0.35812 0.35915 0.36142 0.36453 0.36651 Eigenvalues --- 0.36723 0.37647 0.38242 0.38964 0.40500 Eigenvalues --- 0.41016 0.41691 0.42464 0.43365 0.43989 Eigenvalues --- 0.44907 0.45589 0.45822 0.47301 0.47409 Eigenvalues --- 0.48042 0.48514 0.49342 0.50574 0.50948 Eigenvalues --- 0.51601 0.51882 0.53784 0.56204 0.58376 Eigenvalues --- 0.61788 0.64747 1.24993 Eigenvalue 1 is 2.77D-07 Eigenvector: D73 D75 D7 D45 D6 1 0.24844 0.24530 0.20155 -0.20025 0.19878 D27 D5 D63 D67 D42 1 -0.18522 0.18463 -0.18306 -0.16531 -0.16349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 207 206 205 204 203 RFO step: Lambda=-8.66164348D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.36362 0.03099 0.52966 0.04872 0.02701 Iteration 1 RMS(Cart)= 0.00004264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 -0.00001 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00001 0.00001 3.24822 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00001 0.00001 2.64963 R6 1.83772 0.00000 0.00000 -0.00001 -0.00001 1.83772 R7 2.55477 0.00000 0.00000 -0.00001 -0.00001 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00001 0.00001 2.73143 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49398 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 -0.00001 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00002 0.00002 2.95602 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90151 0.00000 0.00000 -0.00001 -0.00001 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00001 0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00001 0.00001 2.06417 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00001 0.00001 2.78695 R32 2.71373 0.00000 0.00000 0.00001 0.00001 2.71374 R33 2.64506 0.00000 0.00000 0.00001 0.00001 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61560 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 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0.00000 1.91616 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92926 A23 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86725 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90704 0.00000 0.00000 0.00001 0.00001 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A27 1.94248 0.00000 0.00000 -0.00001 -0.00001 1.94247 A28 1.92716 0.00000 0.00000 0.00001 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00003 0.00003 1.91547 A31 1.90344 0.00000 0.00000 -0.00001 -0.00001 1.90343 A32 1.88934 0.00000 0.00000 -0.00001 -0.00001 1.88933 A33 1.92059 0.00000 0.00000 0.00001 0.00001 1.92060 A34 1.92757 0.00000 0.00000 -0.00001 -0.00001 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00001 0.00001 1.89526 A38 1.89180 0.00000 0.00000 0.00000 -0.00001 1.89179 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98443 A40 2.14244 0.00000 0.00000 0.00000 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-3.11427 0.00000 0.00000 0.00001 0.00001 -3.11426 D88 0.01722 0.00000 0.00000 0.00002 0.00001 0.01724 D89 3.13984 0.00000 0.00000 0.00001 0.00001 3.13985 D90 0.00180 0.00000 0.00000 -0.00001 -0.00001 0.00179 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12974 0.00000 0.00000 -0.00002 -0.00002 -3.12976 D93 3.13979 0.00000 0.00000 -0.00001 -0.00002 3.13978 D94 0.00055 0.00000 0.00000 -0.00003 -0.00003 0.00052 D95 -0.00536 0.00000 0.00000 0.00001 0.00001 -0.00535 D96 3.13858 0.00000 0.00000 -0.00001 -0.00001 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13636 D99 3.13911 0.00000 0.00000 0.00002 0.00002 3.13912 D100 0.00286 0.00000 0.00000 0.00002 0.00002 0.00288 D101 -3.10716 0.00000 0.00000 0.00003 0.00003 -3.10713 D102 0.02516 0.00000 0.00000 0.00002 0.00002 0.02518 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 -0.00001 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 -0.00003 -0.00003 -0.02557 D106 3.10528 0.00000 0.00000 -0.00004 -0.00004 3.10524 D107 -3.13267 0.00000 0.00000 -0.00001 -0.00001 -3.13268 D108 -0.00185 0.00000 0.00000 -0.00002 -0.00002 -0.00186 D109 3.14048 0.00000 0.00000 0.00001 0.00001 3.14049 D110 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D111 0.00824 0.00000 0.00000 0.00002 0.00002 0.00827 D112 -3.13151 0.00000 0.00000 0.00002 0.00002 -3.13149 D113 -3.14110 0.00000 0.00000 -0.00002 -0.00002 -3.14112 D114 -0.00087 0.00000 0.00000 -0.00002 -0.00002 -0.00089 D115 -0.00136 0.00000 0.00000 -0.00001 -0.00001 -0.00137 D116 3.13887 0.00000 0.00000 -0.00002 -0.00002 3.13885 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00001 0.00001 3.14131 D119 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13983 D120 0.00109 0.00000 0.00000 0.00002 0.00001 0.00110 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13227 D122 0.00124 0.00000 0.00000 0.00001 0.00002 0.00125 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00868 D124 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.046963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989290 7.925929 6.668467 2 9 0 -2.028023 10.802597 2.837286 3 9 0 2.391060 9.503339 -0.018423 4 8 0 1.075306 8.397783 4.446939 5 7 0 1.120133 11.156049 5.091838 6 7 0 2.129765 10.893275 5.951652 7 7 0 2.734122 12.507224 4.485861 8 7 0 -0.506328 7.357908 6.483820 9 7 0 3.780790 4.283832 11.991804 10 6 0 3.069043 11.728043 5.548328 11 6 0 1.502030 12.113185 4.226168 12 6 0 -0.106741 10.393184 5.136840 13 6 0 -0.065842 9.168211 4.182027 14 6 0 -1.361382 8.310746 4.364335 15 6 0 -1.360485 7.093237 3.428842 16 6 0 -1.492543 7.854200 5.793698 17 6 0 -2.206025 7.240221 8.036260 18 6 0 -0.887204 7.011808 7.763684 19 6 0 2.993733 4.748810 11.278652 20 6 0 0.112513 6.436699 8.682830 21 6 0 -0.104906 6.412617 10.065339 22 6 0 0.834173 5.857628 10.919694 23 6 0 2.016746 5.323067 10.396630 24 6 0 2.249653 5.351335 9.017802 25 6 0 1.301609 5.905122 8.171601 26 6 0 0.050738 9.656749 2.740822 27 6 0 1.176479 9.341392 1.982423 28 6 0 1.295329 9.822009 0.688327 29 6 0 0.327097 10.619317 0.100360 30 6 0 -0.801578 10.940799 0.845937 31 6 0 -0.918335 10.458455 2.138022 32 1 0 4.028774 11.781436 6.041918 33 1 0 0.858144 12.485104 3.442086 34 1 0 0.938870 7.978409 5.313671 35 1 0 -2.220447 8.942544 4.126760 36 1 0 -2.753930 7.027437 8.941920 37 1 0 -1.006051 6.846906 10.484602 38 1 0 0.661372 5.844208 11.989711 39 1 0 3.168030 4.938937 8.615821 40 1 0 1.476369 5.924426 7.102374 41 1 0 1.956671 8.728606 2.413372 42 1 0 0.456281 10.978491 -0.913327 43 1 0 -1.590859 11.560815 0.437839 44 1 0 -0.943715 11.046074 4.885630 45 1 0 -0.221463 10.056414 6.167728 46 1 0 -0.473978 6.482385 3.610557 47 1 0 -2.250600 6.482307 3.596801 48 1 0 -1.354468 7.413742 2.384629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886431 0.000000 3 F 8.726448 5.419543 0.000000 4 O 4.656048 4.243202 4.784655 0.000000 5 N 5.459560 3.888292 5.519191 2.833008 0.000000 6 N 5.960175 5.195642 6.135307 3.098956 1.351920 7 N 7.649149 5.319923 5.424905 4.431782 2.190398 8 N 2.553791 5.242008 7.434843 2.780609 4.359915 9 N 9.350763 12.650763 13.168908 9.009396 10.095345 10 C 7.239765 5.846904 6.033050 4.034685 2.081781 11 C 6.608321 4.013466 5.061444 3.746338 1.345860 12 C 4.091738 3.024383 5.797204 2.419674 1.445409 13 C 4.033882 2.886123 4.877751 1.402125 2.487125 14 C 2.847314 2.997600 5.891661 2.439641 3.844857 15 C 3.720424 3.815089 5.636162 2.944731 5.042367 16 C 1.735113 4.209531 7.182116 2.950101 4.268593 17 C 1.718882 6.304882 9.546351 4.999031 5.921711 18 C 2.540449 6.319885 8.804314 4.095507 5.323805 19 C 8.194172 11.537896 12.271620 7.979202 9.101635 20 C 3.987060 7.603509 9.503045 4.766088 6.015213 21 C 4.706221 8.672661 10.838111 6.074554 6.981159 22 C 6.080269 9.897990 11.634325 6.957521 7.881558 23 C 6.762728 10.174925 11.228897 6.763063 7.935264 24 C 6.292411 9.285125 9.945476 5.617181 7.098149 25 C 4.975429 7.970360 9.011691 4.487503 6.090165 26 C 5.259649 2.375610 3.621336 2.354903 2.986432 27 C 6.427767 3.624189 2.346235 2.640923 3.600641 28 C 7.597050 4.077285 1.342263 4.025419 4.604483 29 C 7.835355 3.615376 2.349353 4.938398 5.082503 30 C 6.912119 2.342806 3.606431 4.791330 4.665509 31 C 5.588155 1.356028 4.063816 3.681314 3.656093 32 H 8.031857 6.921891 6.678291 4.766135 3.123132 33 H 6.782209 3.395080 4.818285 4.214627 2.134644 34 H 4.155559 4.786541 5.732843 0.972478 3.190527 35 H 2.843397 2.271468 6.225996 3.355782 4.121948 36 H 2.455864 7.214244 10.624912 6.061827 6.846673 37 H 4.434006 8.670257 11.353877 6.571958 7.222968 38 H 6.780599 10.751062 12.671872 7.974051 8.718186 39 H 7.115258 9.735139 9.797327 5.807124 7.434031 40 H 4.912881 7.366702 8.021909 3.650984 5.615963 41 H 6.573633 4.512087 2.588925 2.240902 3.710317 42 H 8.869820 4.502200 2.592353 5.981279 6.044355 43 H 7.347703 2.554086 4.505226 5.760737 5.401205 44 H 4.134997 2.330390 6.127846 3.358920 2.077037 45 H 3.528538 3.861644 6.737925 2.719151 2.041229 46 H 4.214431 4.655882 5.523052 2.601647 5.155436 47 H 3.473448 4.392188 6.613734 3.931085 5.953220 48 H 4.613702 3.484669 4.916305 3.335455 5.239989 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441959 6.403734 0.000000 9 N 9.104617 11.182972 7.626743 0.000000 10 C 1.319755 1.359460 5.723330 9.871232 0.000000 11 C 2.204434 1.319378 5.634106 11.260400 2.086138 12 C 2.432276 3.600478 3.344686 9.971338 3.469406 13 C 3.305769 4.368195 2.961330 9.982301 4.271654 14 C 4.623542 5.865011 2.476133 10.041726 5.719128 15 C 5.743405 6.869815 3.183163 10.375441 6.752361 16 C 4.730966 6.420730 1.301997 8.886624 5.989569 17 C 6.040651 8.046845 2.304971 7.760703 7.359124 18 C 5.239403 7.352396 1.379458 6.863601 6.542367 19 C 8.177886 10.315154 6.484461 1.159417 9.030613 20 C 5.602652 7.831900 2.463176 5.388914 6.823819 21 C 6.480159 8.736984 3.725854 4.831317 7.663622 22 C 7.191505 9.445695 4.870807 3.508391 8.264865 23 C 7.127259 9.330806 5.081000 2.595465 8.101672 24 C 6.334725 8.484100 4.247685 3.511214 7.305550 25 C 5.522290 7.695747 2.868419 4.834135 6.626598 26 C 4.020047 4.286131 4.427756 11.329703 4.613298 27 C 4.367136 4.326193 5.198906 11.512995 4.689732 28 C 5.435668 4.868447 6.550229 12.830335 5.513496 29 C 6.128807 5.347016 7.216643 13.909450 6.199024 30 C 5.887559 5.310735 6.686554 13.767485 6.141168 31 C 4.901403 4.801067 5.354354 12.542120 5.398262 32 H 2.098384 2.150397 6.350592 9.574795 1.080539 33 H 3.232470 2.146916 6.115723 12.202475 3.146025 34 H 3.212739 4.941495 1.960323 8.143947 4.318850 35 H 5.104892 6.114218 3.317380 10.935144 6.144801 36 H 6.909187 8.944453 3.347115 7.715680 8.217005 37 H 6.837694 9.056102 4.064124 5.635144 8.049763 38 H 8.006709 10.246943 5.828348 3.487914 9.050293 39 H 6.605295 8.632718 4.888533 3.493121 7.450588 40 H 5.142037 7.194534 2.523602 5.648754 6.215597 41 H 4.151527 4.379223 4.951133 10.715865 4.479056 42 H 7.066524 6.056139 8.291744 14.913525 7.010089 43 H 6.685117 5.998969 7.442749 14.673213 6.918074 44 H 3.256690 3.977595 4.043277 10.887910 4.123892 45 H 2.505054 4.191733 2.731849 9.124724 3.742383 46 H 5.631710 6.881625 3.003869 9.653082 6.620037 47 H 6.647522 7.870039 3.484830 10.568208 7.721710 48 H 6.080352 6.861145 4.186385 11.334240 6.941876 11 12 13 14 15 11 C 0.000000 12 C 2.525049 0.000000 13 C 3.336621 1.553673 0.000000 14 C 4.762012 2.550968 1.564259 0.000000 15 C 5.833489 3.921579 2.559083 1.535408 0.000000 16 C 5.437239 2.966201 2.521822 1.506226 2.487780 17 C 7.211952 4.770200 4.811719 3.916948 4.686667 18 C 6.651805 4.352371 4.260631 3.669831 4.361363 19 C 10.305180 8.899087 8.902482 8.914158 9.277665 20 C 7.349496 5.317508 5.267845 4.932932 5.495922 21 C 8.317129 6.335220 6.496782 6.138654 6.788432 22 C 9.185931 7.409317 7.560829 7.335597 7.902919 23 C 9.189409 7.607935 7.598921 7.531704 7.942875 24 C 8.321137 6.784887 6.581396 6.591847 6.877775 25 C 7.358441 5.597850 5.332389 5.232001 5.567058 26 C 3.216609 2.511581 1.526215 2.538031 3.006080 27 C 3.580951 3.564164 2.532116 3.629942 3.685447 28 C 4.220015 4.699076 3.806072 4.780697 4.691479 29 C 4.542510 5.060186 4.349726 5.134388 5.134196 30 C 4.255239 4.381157 3.848750 4.428282 4.667710 31 C 3.599535 3.107388 2.563091 3.124966 3.631310 32 H 3.129127 4.455209 5.201348 6.626746 7.606017 33 H 1.080601 2.859952 3.521795 4.816856 5.830499 34 H 4.312329 2.637368 1.925017 2.510547 3.102119 35 H 4.890775 2.755426 2.167096 1.092522 2.155589 36 H 8.137343 5.728393 5.870716 4.953822 5.686831 37 H 8.555241 6.479459 6.781953 6.302916 7.068949 38 H 10.013959 8.261054 8.516910 8.265694 8.884619 39 H 8.574056 7.250947 6.928435 7.068225 7.214791 40 H 6.824511 5.132188 4.629144 4.609145 4.786303 41 H 3.866303 3.800758 2.722489 3.871736 3.835249 42 H 5.366147 6.104434 5.432528 6.186637 6.103300 43 H 4.921637 5.064246 4.697784 5.102252 5.381303 44 H 2.748688 1.090825 2.189085 2.815708 4.233303 45 H 3.312158 1.090552 2.180856 2.756628 4.192766 46 H 5.999125 4.214114 2.776115 2.167619 1.091813 47 H 6.795963 4.718348 3.511372 2.173248 1.092589 48 H 5.799622 4.243650 2.823005 2.173453 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226411 1.365928 0.000000 19 C 7.736591 6.614962 5.704194 0.000000 20 C 3.596192 2.537581 1.474793 4.229503 0.000000 21 C 4.717055 3.035916 2.503724 3.720477 1.399707 22 C 5.972918 4.412319 3.775668 2.453982 2.420677 23 C 6.317336 5.203712 4.268158 1.436049 2.793455 24 C 5.537438 4.938054 3.764287 2.455226 2.420246 25 C 4.154590 3.755570 2.486374 3.722110 1.399242 26 C 3.866646 6.242936 5.753659 10.278308 6.758698 27 C 4.884797 7.246047 6.565725 10.526828 7.380022 28 C 6.140792 8.539159 7.919682 11.864945 8.761933 29 C 6.585670 8.989633 8.556587 12.904573 9.549823 30 C 5.872382 8.207771 7.956100 12.711674 9.085118 31 C 4.525022 6.841373 6.597607 11.465402 7.750593 32 H 6.780099 7.966979 7.062625 8.829073 7.132863 33 H 5.700972 7.616060 7.188840 11.217074 8.037697 34 H 2.481456 4.224663 3.204907 7.087579 3.796178 35 H 2.119675 4.264072 4.328106 9.794113 5.699100 36 H 3.490835 1.079674 2.207520 6.609697 2.938127 37 H 4.822436 2.754816 2.728499 4.585934 2.160054 38 H 6.860757 5.079428 4.649804 2.673090 3.404079 39 H 6.179327 5.874714 4.633342 2.675294 3.403523 40 H 3.775063 4.020384 2.684438 4.596277 2.149504 41 H 4.907980 7.152635 6.297687 9.772792 6.925306 42 H 7.651359 10.057716 9.634836 13.924509 10.622254 43 H 6.514130 8.762532 8.651971 13.599453 9.855857 44 H 3.363608 5.099453 4.955976 9.799478 6.064709 45 H 2.570076 3.919291 3.501416 8.039259 4.420364 46 H 2.772266 4.812603 4.207079 8.592438 5.106272 47 H 2.698721 4.503911 4.416122 9.461441 5.608393 48 H 3.440177 5.718058 5.414251 10.252432 6.540182 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407962 1.399225 0.000000 24 C 2.787042 2.424275 1.398646 0.000000 25 C 2.412898 2.787968 2.408519 1.386190 0.000000 26 C 8.012313 9.052129 9.014288 7.922897 6.718091 27 C 8.692135 9.598365 9.362258 8.158972 7.080222 28 C 10.075364 10.982252 10.724369 9.501464 8.446386 29 C 10.825144 11.831686 11.701212 10.534165 9.397779 30 C 10.295006 11.401530 11.433180 10.360092 9.134922 31 C 8.937160 10.067605 10.158323 9.135108 7.878139 32 H 7.880320 8.312020 8.045018 7.305296 6.819387 33 H 9.037148 9.991929 10.050016 9.160544 8.115488 34 H 5.110726 5.994679 5.835164 4.726548 3.549347 35 H 6.792847 8.061723 8.388427 7.536636 6.163729 36 H 2.942346 4.260813 5.270712 5.277397 4.277894 37 H 1.084643 2.134104 3.386314 3.871413 3.400327 38 H 2.147901 1.083963 2.155581 3.405554 3.871895 39 H 3.871040 3.405689 2.155063 1.084010 2.148109 40 H 3.393806 3.871539 3.392015 2.143657 1.083587 41 H 8.256300 9.047653 8.679500 7.423631 6.446578 42 H 11.903497 12.899087 12.741037 11.554584 10.439808 43 H 11.018201 12.176880 12.292349 11.266008 10.008212 44 H 7.000137 8.154189 8.478695 7.726740 6.501422 45 H 5.336873 6.428480 6.730362 6.030515 4.854738 46 H 6.465701 7.451515 7.321101 6.159200 4.928394 47 H 6.815485 7.970622 8.111212 7.135729 5.820664 48 H 7.845824 8.947568 8.940255 7.825739 6.543678 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406046 1.385569 0.000000 29 C 2.823995 2.428312 1.385236 0.000000 30 C 2.442502 2.786110 2.381922 1.390374 0.000000 31 C 1.394706 2.379136 2.721579 2.393542 1.384114 32 H 5.588944 5.528915 6.322342 7.096129 7.144031 33 H 3.023783 3.480643 3.855696 3.863975 3.446671 34 H 3.197679 3.607131 4.991967 5.875991 5.636094 35 H 2.754850 4.036876 4.995695 5.051083 4.095121 36 H 7.296099 8.320883 9.608742 10.028335 9.201686 37 H 8.305308 9.125401 10.493550 11.128380 10.474045 38 H 10.022489 10.613267 11.997753 12.816788 12.340954 39 H 8.154193 8.206696 9.497187 10.623120 10.590148 40 H 5.914879 6.162751 7.507592 8.508291 8.336429 41 H 2.145053 1.081630 2.146785 3.402987 3.867633 42 H 3.906952 3.403549 2.146334 1.083170 2.163016 43 H 3.409405 3.869074 3.378798 2.163068 1.083480 44 H 2.742145 3.978665 4.912129 4.969496 4.043563 45 H 3.460854 4.470154 5.690294 6.118066 5.425876 46 H 3.332920 3.680863 4.777339 5.484288 5.256226 47 H 4.013221 4.746099 5.673310 5.998706 5.435538 48 H 2.670685 3.206759 3.962149 4.280334 3.887596 31 32 33 34 35 31 C 0.000000 32 H 6.439299 0.000000 33 H 2.993955 4.160189 0.000000 34 H 4.436732 4.953874 4.880537 0.000000 35 H 2.819319 7.126002 4.743019 3.509929 0.000000 36 H 7.838005 8.775852 8.548765 5.263583 5.209415 37 H 9.094854 8.332855 9.212031 5.639285 6.803573 38 H 10.992840 9.053524 10.825992 7.014365 8.929197 39 H 9.440622 7.361090 9.436511 5.011162 8.075657 40 H 7.137004 6.476411 7.538064 2.776186 5.624035 41 H 3.366580 5.174913 4.046763 3.163929 4.519932 42 H 3.386848 7.860208 4.626122 6.928845 6.059078 43 H 2.134972 7.939436 3.984648 6.557964 4.567260 44 H 2.809855 5.157849 2.720537 3.624626 2.575028 45 H 4.109233 4.588686 3.806995 2.528614 3.066300 46 H 4.263209 7.366562 6.151062 2.671109 3.060883 47 H 4.439901 8.572625 6.761789 3.919015 2.516850 48 H 3.085662 7.837845 5.633168 3.762649 2.474303 36 37 38 39 40 36 H 0.000000 37 H 2.338277 0.000000 38 H 4.727933 2.459889 0.000000 39 H 6.287908 4.955365 4.299533 0.000000 40 H 4.742994 4.295677 4.955473 2.474556 0.000000 41 H 8.228345 8.801321 10.084830 7.368809 5.484601 42 H 11.092438 12.211519 13.888532 11.603209 9.530772 43 H 9.706886 11.113072 13.084261 11.548839 9.251637 44 H 5.989976 6.998956 8.950066 8.253357 6.082931 45 H 4.825374 5.436168 7.239997 6.608358 4.563937 46 H 5.823975 6.904236 8.479770 6.379586 4.038312 47 H 5.396369 7.008825 8.906609 7.545469 5.146899 48 H 6.716083 8.127253 9.939046 8.087360 5.699896 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950667 2.521019 0.000000 44 H 4.460376 5.965942 4.524002 0.000000 45 H 4.539001 7.172929 6.080304 1.773373 0.000000 46 H 3.519491 6.445609 6.091307 4.761694 4.401883 47 H 4.914009 6.919836 6.017104 4.919045 4.847814 48 H 3.562771 5.182930 4.587384 4.429172 4.751763 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773580 1.772000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729498 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5814202737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5389693458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000019 -0.000010 0.000014 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3649 3509. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3649 3509. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000176 -0.000000609 0.000002157 2 9 0.000000404 0.000001396 -0.000000776 3 9 0.000000336 0.000000915 0.000001060 4 8 -0.000002335 0.000002042 -0.000001944 5 7 -0.000007132 -0.000000843 -0.000000140 6 7 0.000003411 -0.000002097 0.000001841 7 7 0.000002916 0.000000235 0.000000928 8 7 0.000000248 0.000002013 -0.000000798 9 7 0.000004001 -0.000003710 0.000003468 10 6 -0.000002689 -0.000000975 -0.000003190 11 6 0.000002270 -0.000000511 0.000002862 12 6 0.000003352 0.000001213 0.000001149 13 6 -0.000000008 -0.000004219 0.000002756 14 6 0.000000690 0.000004140 -0.000002543 15 6 -0.000004411 -0.000001698 0.000000046 16 6 0.000002735 0.000000595 -0.000002361 17 6 -0.000000858 0.000001152 -0.000001575 18 6 0.000002440 -0.000002115 0.000001979 19 6 -0.000005765 0.000000401 -0.000007303 20 6 -0.000003451 -0.000002476 -0.000000209 21 6 -0.000000734 0.000000374 -0.000004288 22 6 0.000001521 -0.000001724 0.000001816 23 6 -0.000000292 -0.000002936 0.000001532 24 6 0.000001225 0.000000428 -0.000001384 25 6 -0.000001135 0.000000316 -0.000001288 26 6 -0.000001329 0.000004183 -0.000000495 27 6 -0.000000527 0.000000694 0.000000775 28 6 0.000000721 0.000000954 -0.000002719 29 6 -0.000003105 0.000001767 0.000004023 30 6 0.000001035 -0.000000270 0.000000207 31 6 -0.000002334 0.000003266 -0.000001390 32 1 0.000000094 0.000000169 0.000001662 33 1 0.000000482 0.000001203 -0.000000147 34 1 -0.000000100 -0.000000977 0.000002868 35 1 0.000000924 0.000001091 0.000000018 36 1 0.000000201 -0.000000362 0.000000352 37 1 0.000000858 -0.000001814 -0.000000764 38 1 0.000000846 -0.000001055 -0.000001319 39 1 -0.000000398 -0.000002084 -0.000000475 40 1 -0.000000776 -0.000000499 -0.000000029 41 1 0.000000323 -0.000000645 0.000000699 42 1 0.000000536 0.000000775 -0.000000449 43 1 0.000000311 0.000000924 0.000002558 44 1 0.000002354 -0.000000598 0.000000263 45 1 0.000001569 -0.000000033 -0.000000285 46 1 0.000000499 0.000000256 -0.000000407 47 1 0.000001268 0.000001437 -0.000000747 48 1 -0.000000017 0.000000313 0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007303 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006397 RMS 0.000001134 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 110 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 DE= 9.72D-10 DEPred=-2.05D-11 R=-4.75D+01 Trust test=-4.75D+01 RLast= 2.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00002 0.00213 0.00273 0.00348 0.00425 Eigenvalues --- 0.00553 0.00833 0.00921 0.01024 0.01273 Eigenvalues --- 0.01327 0.01493 0.01773 0.01832 0.01897 Eigenvalues --- 0.01912 0.01942 0.02010 0.02094 0.02111 Eigenvalues --- 0.02161 0.02184 0.02204 0.02273 0.02348 Eigenvalues --- 0.02438 0.02470 0.02529 0.02553 0.02640 Eigenvalues --- 0.03003 0.03446 0.03619 0.03786 0.04204 Eigenvalues --- 0.04500 0.04735 0.04950 0.05065 0.05259 Eigenvalues --- 0.05469 0.05562 0.05842 0.06065 0.07006 Eigenvalues --- 0.07213 0.07343 0.08027 0.08478 0.10377 Eigenvalues --- 0.11510 0.11832 0.12239 0.12804 0.13703 Eigenvalues --- 0.13821 0.14561 0.14818 0.15035 0.15146 Eigenvalues --- 0.15513 0.15528 0.15821 0.15980 0.16183 Eigenvalues --- 0.16796 0.16963 0.18958 0.18994 0.19530 Eigenvalues --- 0.20213 0.20407 0.20703 0.20987 0.21303 Eigenvalues --- 0.22156 0.22234 0.22656 0.23063 0.23405 Eigenvalues --- 0.23755 0.24183 0.24859 0.25755 0.26310 Eigenvalues --- 0.27027 0.28712 0.29190 0.29536 0.30497 Eigenvalues --- 0.31340 0.31958 0.32893 0.32963 0.33717 Eigenvalues --- 0.34198 0.34492 0.34525 0.34784 0.34859 Eigenvalues --- 0.35102 0.35404 0.35511 0.35537 0.35622 Eigenvalues --- 0.35671 0.36173 0.36231 0.36540 0.36631 Eigenvalues --- 0.36962 0.37178 0.37884 0.38377 0.39759 Eigenvalues --- 0.40759 0.42126 0.42454 0.42854 0.43383 Eigenvalues --- 0.44759 0.45494 0.45664 0.46250 0.46941 Eigenvalues --- 0.47959 0.48400 0.48903 0.49753 0.50740 Eigenvalues --- 0.51505 0.51516 0.51967 0.54487 0.56795 Eigenvalues --- 0.60022 0.63662 1.26139 Eigenvalue 1 is 2.26D-05 Eigenvector: D15 D16 D14 D42 D13 1 0.31608 0.31211 0.22005 0.19630 0.19197 D34 A84 D91 D43 D44 1 -0.17781 -0.17332 0.15394 0.14823 0.14808 En-DIIS/RFO-DIIS IScMMF= 0 using points: 208 207 206 205 204 RFO step: Lambda=-6.22560234D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00482 0.08771 -0.01390 0.89903 0.02233 Iteration 1 RMS(Cart)= 0.00004446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00001 0.00000 0.00000 3.27889 R2 3.24822 0.00000 -0.00001 0.00000 -0.00001 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 -0.00001 0.00000 -0.00001 2.64963 R6 1.83772 0.00000 0.00001 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00001 0.00000 0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73143 0.00000 -0.00001 0.00000 -0.00001 2.73141 R10 2.49398 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00001 0.00001 0.00000 0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95602 0.00000 -0.00002 0.00000 -0.00002 2.95601 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90150 0.00000 0.00001 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 -0.00001 0.00000 -0.00001 2.06469 R28 2.06417 0.00000 -0.00001 0.00000 -0.00001 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 -0.00001 0.00000 -0.00001 2.78695 R32 2.71374 0.00000 -0.00001 0.00000 -0.00001 2.71373 R33 2.64506 0.00000 -0.00001 0.00000 -0.00001 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61560 0.00000 0.00000 0.00000 -0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10774 0.00000 -0.00001 0.00000 -0.00001 2.10773 A5 2.26039 0.00000 0.00002 0.00000 0.00001 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01090 0.00000 0.00001 0.00000 0.00001 2.01091 A10 2.12209 0.00000 -0.00001 0.00000 -0.00001 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20989 0.00000 -0.00001 0.00000 -0.00001 2.20988 A15 1.95481 0.00000 0.00001 0.00000 0.00000 1.95481 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90520 A17 1.85637 0.00000 -0.00001 0.00000 -0.00001 1.85636 A18 1.92898 0.00000 -0.00001 0.00000 -0.00001 1.92897 A19 1.91795 0.00000 0.00000 0.00001 0.00001 1.91796 A20 1.89844 0.00000 0.00001 0.00000 0.00001 1.89844 A21 1.91616 0.00000 0.00000 0.00000 -0.00001 1.91615 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86725 0.00000 0.00001 0.00000 0.00001 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 -0.00001 0.00000 -0.00001 1.90705 A26 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A27 1.94247 0.00000 0.00001 0.00000 0.00001 1.94248 A28 1.92716 0.00000 -0.00001 0.00000 -0.00001 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91547 0.00000 -0.00003 0.00000 -0.00003 1.91544 A31 1.90343 0.00000 0.00001 0.00000 0.00001 1.90344 A32 1.88933 0.00000 0.00001 0.00000 0.00001 1.88934 A33 1.92060 0.00000 -0.00001 0.00000 -0.00001 1.92060 A34 1.92757 0.00000 0.00001 0.00000 0.00001 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89526 0.00000 -0.00001 0.00000 -0.00001 1.89525 A38 1.89179 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98443 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24517 0.00000 -0.00001 0.00000 -0.00001 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08164 0.00000 0.00001 0.00000 0.00001 2.08165 A47 2.20848 0.00000 -0.00001 0.00000 -0.00001 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10673 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10086 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 -0.00001 0.00000 -0.00001 2.09227 A58 2.09473 0.00000 0.00001 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09320 0.00000 -0.00001 0.00000 -0.00001 2.09319 A62 2.10022 0.00000 0.00001 0.00000 0.00001 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09344 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09808 0.00000 -0.00002 0.00000 -0.00001 2.09806 A67 2.14011 0.00000 0.00001 0.00000 0.00001 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08757 0.00000 -0.00001 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00001 0.00000 0.00001 2.07573 A74 2.13664 0.00000 -0.00001 0.00000 -0.00001 2.13663 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 -0.00001 0.00000 -0.00001 2.09985 A77 2.11998 0.00000 0.00001 0.00000 0.00001 2.11998 A78 2.08115 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11963 0.00000 0.00001 0.00000 0.00001 2.11964 A80 2.08240 0.00000 -0.00001 0.00000 -0.00001 2.08239 A81 2.08473 0.00000 0.00001 0.00000 0.00001 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14739 0.00000 -0.00001 0.00000 0.00000 2.14739 A84 3.14027 0.00000 -0.00002 -0.00001 -0.00003 3.14024 A85 3.14360 0.00000 -0.00002 -0.00001 -0.00003 3.14357 D1 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D2 3.12897 0.00000 -0.00004 0.00000 -0.00004 3.12893 D3 0.00835 0.00000 0.00000 0.00000 -0.00001 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21925 0.00000 -0.00005 0.00000 -0.00005 1.21920 D6 -0.89753 0.00000 -0.00005 0.00000 -0.00005 -0.89758 D7 -2.99641 0.00000 -0.00005 0.00000 -0.00006 -2.99647 D8 0.00640 0.00000 0.00001 0.00000 0.00001 0.00641 D9 3.08282 0.00000 0.00000 -0.00001 0.00000 3.08282 D10 -0.00808 0.00000 0.00000 0.00000 -0.00001 -0.00809 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -3.07707 0.00000 0.00000 0.00001 0.00001 -3.07706 D13 0.06889 0.00000 0.00000 0.00001 0.00001 0.06890 D14 -1.60382 0.00000 0.00002 0.00000 0.00001 -1.60381 D15 2.53731 0.00000 0.00002 0.00000 0.00002 2.53734 D16 0.49181 0.00000 0.00001 0.00000 0.00002 0.49183 D17 1.45816 0.00000 0.00001 -0.00001 0.00000 1.45815 D18 -0.68389 0.00000 0.00001 -0.00001 0.00001 -0.68389 D19 -2.72939 0.00000 0.00001 -0.00001 0.00000 -2.72939 D20 -0.00291 0.00000 -0.00001 0.00000 -0.00001 -0.00292 D21 3.13189 0.00000 -0.00004 0.00001 -0.00003 3.13186 D22 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00170 D23 -3.13638 0.00000 0.00004 -0.00001 0.00003 -3.13636 D24 0.00578 0.00000 0.00000 0.00000 0.00000 0.00578 D25 -3.14038 0.00000 0.00000 0.00000 0.00000 -3.14038 D26 -0.00753 0.00000 0.00001 0.00000 0.00001 -0.00752 D27 -3.13689 0.00000 0.00005 0.00000 0.00005 -3.13684 D28 0.01438 0.00000 -0.00001 0.00000 -0.00001 0.01437 D29 -3.13850 0.00000 -0.00001 0.00000 -0.00001 -3.13851 D30 0.92971 0.00000 -0.00001 -0.00001 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-3.14056 0.00000 -0.00003 0.00000 -0.00003 -3.14059 D50 2.03896 0.00000 0.00000 -0.00001 -0.00001 2.03895 D51 -1.06712 0.00000 -0.00003 0.00000 -0.00003 -1.06715 D52 -2.13477 0.00000 0.00000 -0.00001 -0.00001 -2.13478 D53 1.04233 0.00000 -0.00003 0.00000 -0.00003 1.04230 D54 1.00281 0.00000 -0.00001 0.00000 -0.00001 1.00279 D55 3.10064 0.00000 -0.00001 0.00000 -0.00001 3.10063 D56 -1.08979 0.00000 0.00000 0.00000 0.00000 -1.08979 D57 -1.13578 0.00000 0.00001 0.00000 0.00001 -1.13577 D58 0.96205 0.00000 0.00001 0.00000 0.00001 0.96206 D59 3.05481 0.00000 0.00002 0.00000 0.00002 3.05483 D60 3.08044 0.00000 0.00000 0.00001 0.00001 3.08045 D61 -1.10491 0.00000 0.00000 0.00001 0.00001 -1.10491 D62 0.98785 0.00000 0.00001 0.00001 0.00002 0.98786 D63 2.36424 0.00000 0.00005 0.00000 0.00005 2.36429 D64 -0.79067 0.00000 0.00001 0.00000 0.00001 -0.79066 D65 -1.77131 0.00000 0.00003 0.00000 0.00004 -1.77127 D66 1.35697 0.00000 0.00000 0.00000 0.00000 1.35696 D67 0.30436 0.00000 0.00004 0.00000 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3.13879 0.00000 -0.00002 -0.00001 -0.00002 3.13877 D87 -3.11426 0.00000 -0.00001 0.00000 -0.00001 -3.11427 D88 0.01724 0.00000 -0.00002 0.00000 -0.00002 0.01722 D89 3.13985 0.00000 -0.00001 0.00001 0.00000 3.13985 D90 0.00179 0.00000 0.00002 0.00001 0.00002 0.00181 D91 0.00830 0.00000 0.00000 0.00001 0.00001 0.00831 D92 -3.12976 0.00000 0.00002 0.00001 0.00003 -3.12973 D93 3.13978 0.00000 0.00001 -0.00001 0.00001 3.13978 D94 0.00052 0.00000 0.00003 -0.00001 0.00002 0.00054 D95 -0.00535 0.00000 -0.00001 0.00000 -0.00001 -0.00537 D96 3.13858 0.00000 0.00001 0.00000 0.00000 3.13858 D97 -0.00012 0.00000 0.00000 0.00000 -0.00001 -0.00013 D98 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13912 0.00000 -0.00002 0.00000 -0.00002 3.13910 D100 0.00288 0.00000 -0.00002 0.00000 -0.00002 0.00286 D101 -3.10713 0.00000 -0.00003 0.00000 -0.00003 -3.10716 D102 0.02518 0.00000 -0.00002 0.00000 -0.00002 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00001 0.00000 0.00001 3.13316 D105 -0.02557 0.00000 0.00003 0.00000 0.00003 -0.02554 D106 3.10524 0.00000 0.00004 0.00000 0.00004 3.10528 D107 -3.13268 0.00000 0.00001 0.00000 0.00001 -3.13267 D108 -0.00186 0.00000 0.00002 0.00000 0.00002 -0.00185 D109 3.14049 0.00000 -0.00001 0.00000 -0.00002 3.14048 D110 0.00074 0.00000 -0.00001 0.00000 -0.00001 0.00073 D111 0.00827 0.00000 -0.00002 0.00000 -0.00002 0.00824 D112 -3.13149 0.00000 -0.00002 0.00000 -0.00002 -3.13150 D113 -3.14112 0.00000 0.00002 0.00000 0.00002 -3.14111 D114 -0.00089 0.00000 0.00002 0.00000 0.00002 -0.00087 D115 -0.00137 0.00000 0.00001 0.00000 0.00001 -0.00136 D116 3.13885 0.00000 0.00002 0.00000 0.00002 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14131 0.00000 -0.00001 0.00000 -0.00001 3.14130 D119 -3.13983 0.00000 -0.00001 0.00000 0.00000 -3.13983 D120 0.00110 0.00000 -0.00002 0.00000 -0.00002 0.00109 D121 3.13227 0.00000 0.00000 -0.00001 -0.00001 3.13226 D122 0.00125 0.00000 -0.00001 0.00000 -0.00002 0.00124 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.001736D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989296 7.925891 6.668444 2 9 0 -2.028059 10.802619 2.837271 3 9 0 2.391046 9.503395 -0.018427 4 8 0 1.075302 8.397793 4.446913 5 7 0 1.120151 11.156029 5.091855 6 7 0 2.129776 10.893208 5.951670 7 7 0 2.734183 12.507175 4.485915 8 7 0 -0.506313 7.357947 6.483813 9 7 0 3.780771 4.283918 11.991864 10 6 0 3.069073 11.727966 5.548368 11 6 0 1.502085 12.113170 4.226205 12 6 0 -0.106728 10.393186 5.136842 13 6 0 -0.065844 9.168222 4.182016 14 6 0 -1.361378 8.310763 4.364322 15 6 0 -1.360471 7.093220 3.428871 16 6 0 -1.492535 7.854226 5.793689 17 6 0 -2.206030 7.240176 8.036227 18 6 0 -0.887199 7.011799 7.763662 19 6 0 2.993725 4.748848 11.278664 20 6 0 0.112507 6.436682 8.682809 21 6 0 -0.104907 6.412630 10.065316 22 6 0 0.834176 5.857664 10.919685 23 6 0 2.016740 5.323081 10.396629 24 6 0 2.249649 5.351327 9.017800 25 6 0 1.301605 5.905102 8.171589 26 6 0 0.050719 9.656786 2.740815 27 6 0 1.176462 9.341439 1.982415 28 6 0 1.295303 9.822043 0.688311 29 6 0 0.327046 10.619318 0.100340 30 6 0 -0.801628 10.940790 0.845917 31 6 0 -0.918371 10.458474 2.138011 32 1 0 4.028790 11.781343 6.041984 33 1 0 0.858218 12.485125 3.442123 34 1 0 0.938892 7.978449 5.313666 35 1 0 -2.220445 8.942554 4.126734 36 1 0 -2.753937 7.027354 8.941877 37 1 0 -1.006049 6.846929 10.484571 38 1 0 0.661389 5.844287 11.989703 39 1 0 3.168021 4.938906 8.615829 40 1 0 1.476363 5.924391 7.102362 41 1 0 1.956661 8.728661 2.413369 42 1 0 0.456220 10.978469 -0.913359 43 1 0 -1.590926 11.560786 0.437824 44 1 0 -0.943687 11.046090 4.885626 45 1 0 -0.221455 10.056412 6.167726 46 1 0 -0.473959 6.482382 3.610618 47 1 0 -2.250581 6.482291 3.596838 48 1 0 -1.354436 7.413687 2.384650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886454 0.000000 3 F 8.726445 5.419546 0.000000 4 O 4.656055 4.243228 4.784642 0.000000 5 N 5.459576 3.888351 5.519181 2.832988 0.000000 6 N 5.960171 5.195698 6.135300 3.098920 1.351924 7 N 7.649170 5.320008 5.424900 4.431752 2.190402 8 N 2.553792 5.242017 7.434834 2.780602 4.359857 9 N 9.350752 12.650792 13.168955 9.009429 10.095292 10 C 7.239763 5.846970 6.033046 4.034647 2.081781 11 C 6.608353 4.013551 5.061431 3.746315 1.345861 12 C 4.091765 3.024430 5.797189 2.419667 1.445401 13 C 4.033891 2.886153 4.877743 1.402122 2.487120 14 C 2.847317 2.997615 5.891651 2.439633 3.844844 15 C 3.720382 3.815142 5.636195 2.944708 5.042361 16 C 1.735115 4.209539 7.182107 2.950095 4.268559 17 C 1.718878 6.304905 9.546346 4.999039 5.921715 18 C 2.540448 6.319906 8.804309 4.095512 5.323781 19 C 8.194161 11.537919 12.271643 7.979222 9.101585 20 C 3.987053 7.603535 9.503051 4.766104 6.015191 21 C 4.706208 8.672667 10.838103 6.074555 6.981111 22 C 6.080259 9.897999 11.634324 6.957527 7.881500 23 C 6.762720 10.174951 11.228914 6.763082 7.935223 24 C 6.292408 9.285166 9.945505 5.617211 7.098124 25 C 4.975426 7.970401 9.011712 4.487531 6.090149 26 C 5.259654 2.375616 3.621336 2.354911 2.986437 27 C 6.427767 3.624194 2.346234 2.640919 3.600629 28 C 7.597050 4.077289 1.342263 4.025415 4.604497 29 C 7.835347 3.615371 2.349358 4.938396 5.082548 30 C 6.912115 2.342800 3.606434 4.791333 4.665571 31 C 5.588160 1.356026 4.063821 3.681327 3.656139 32 H 8.031843 6.921958 6.678311 4.766105 3.123131 33 H 6.782265 3.395182 4.818265 4.214618 2.134648 34 H 4.155580 4.786572 5.732838 0.972481 3.190465 35 H 2.843418 2.271469 6.225974 3.355775 4.121954 36 H 2.455863 7.214274 10.624909 6.061838 6.846691 37 H 4.433988 8.670248 11.353856 6.571950 7.222912 38 H 6.780588 10.751056 12.671858 7.974046 8.718106 39 H 7.115261 9.735200 9.797379 5.807171 7.434028 40 H 4.912880 7.366755 8.021942 3.651024 5.615964 41 H 6.573628 4.512093 2.588926 2.240885 3.710276 42 H 8.869810 4.502198 2.592354 5.981276 6.044413 43 H 7.347688 2.554065 4.505233 5.760736 5.401275 44 H 4.135045 2.330429 6.127813 3.358907 2.077027 45 H 3.528566 3.861680 6.737914 2.719153 2.041216 46 H 4.214372 4.655936 5.523110 2.601615 5.155407 47 H 3.473391 4.392232 6.613767 3.931065 5.953212 48 H 4.613676 3.484752 4.916330 3.335419 5.240005 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441870 6.403668 0.000000 9 N 9.104529 11.182869 7.626753 0.000000 10 C 1.319754 1.359458 5.723242 9.871119 0.000000 11 C 2.204434 1.319377 5.634057 11.260330 2.086132 12 C 2.432266 3.600477 3.344648 9.971315 3.469395 13 C 3.305753 4.368194 2.961313 9.982314 4.271640 14 C 4.623511 5.865005 2.476133 10.041741 5.719102 15 C 5.743365 6.869821 3.183133 10.375422 6.752332 16 C 4.730910 6.420698 1.301998 8.886632 5.989516 17 C 6.040632 8.046844 2.304972 7.760689 7.359103 18 C 5.239351 7.352360 1.379459 6.863597 6.542312 19 C 8.177802 10.315059 6.484463 1.159420 9.030507 20 C 5.602599 7.831858 2.463179 5.388914 6.823758 21 C 6.480083 8.736912 3.725844 4.831304 7.663534 22 C 7.191416 9.445603 4.870803 3.508371 8.264759 23 C 7.127184 9.330727 5.081004 2.595465 8.101578 24 C 6.334665 8.484039 4.247698 3.511232 7.305473 25 C 5.522238 7.695703 2.868434 4.834149 6.626535 26 C 4.020051 4.286149 4.427751 11.329735 4.613307 27 C 4.367126 4.326187 5.198900 11.513036 4.689724 28 C 5.435686 4.868481 6.550223 12.830381 5.513524 29 C 6.128859 5.347109 7.216630 13.909488 6.199098 30 C 5.887624 5.310849 6.686542 13.767515 6.141256 31 C 4.901448 4.801144 5.354349 12.542149 5.398320 32 H 2.098379 2.150393 6.350497 9.574652 1.080539 33 H 3.232474 2.146913 6.115699 12.202425 3.146020 34 H 3.212643 4.941418 1.960327 8.143964 4.318753 35 H 5.104887 6.114236 3.317386 10.935161 6.144799 36 H 6.909184 8.944468 3.347116 7.715650 8.217000 37 H 6.837614 9.056026 4.064104 5.635122 8.049673 38 H 8.006598 10.246824 5.828338 3.487879 9.050161 39 H 6.605257 8.632677 4.888557 3.493147 7.450533 40 H 5.142002 7.194508 2.523626 5.648777 6.215553 41 H 4.151482 4.379173 4.951122 10.715907 4.479007 42 H 7.066589 6.056255 8.291730 14.913565 7.010183 43 H 6.685191 5.999105 7.442729 14.673233 6.918178 44 H 3.256685 3.977596 4.043253 10.887887 4.123884 45 H 2.505034 4.191721 2.731807 9.124696 3.742361 46 H 5.631638 6.881603 3.003816 9.653043 6.619977 47 H 6.647477 7.870042 3.484805 10.568183 7.721676 48 H 6.080332 6.861177 4.186353 11.334212 6.941869 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336625 1.553673 0.000000 14 C 4.762015 2.550964 1.564251 0.000000 15 C 5.833512 3.921582 2.559085 1.535409 0.000000 16 C 5.437219 2.966180 2.521809 1.506226 2.487756 17 C 7.211966 4.770217 4.811725 3.916947 4.686608 18 C 6.651787 4.352367 4.260631 3.669832 4.361310 19 C 10.305115 8.899064 8.902486 8.914162 9.277626 20 C 7.349473 5.317506 5.267851 4.932935 5.495868 21 C 8.317078 6.335194 6.496771 6.138644 6.788375 22 C 9.185865 7.409287 7.560821 7.335593 7.902870 23 C 9.189358 7.607919 7.598926 7.531709 7.942832 24 C 8.321103 6.784887 6.581414 6.591861 6.877738 25 C 7.358420 5.597855 5.332407 5.232014 5.567014 26 C 3.216624 2.511577 1.526218 2.538025 3.006118 27 C 3.580938 3.564149 2.532109 3.629933 3.685478 28 C 4.220037 4.699076 3.806071 4.780688 4.691511 29 C 4.542584 5.060202 4.349727 5.134370 5.134219 30 C 4.255340 4.381187 3.848757 4.428266 4.667735 31 C 3.599608 3.107413 2.563106 3.124961 3.631351 32 H 3.129122 4.455196 5.201338 6.626718 7.605984 33 H 1.080602 2.859966 3.521814 4.816882 5.830557 34 H 4.312270 2.637336 1.925016 2.510564 3.102120 35 H 4.890800 2.755440 2.167092 1.092521 2.155598 36 H 8.137371 5.728423 5.870727 4.953823 5.686767 37 H 8.555184 6.479423 6.781931 6.302897 7.068888 38 H 10.013868 8.261004 8.516888 8.265683 8.884570 39 H 8.574042 7.250965 6.928470 7.068252 7.214765 40 H 6.824508 5.132209 4.629175 4.609165 4.786263 41 H 3.866253 3.800726 2.722472 3.871723 3.835267 42 H 5.366237 6.104457 5.432530 6.186617 6.103317 43 H 4.921755 5.064277 4.697787 5.102228 5.381321 44 H 2.748689 1.090823 2.189078 2.815712 4.233323 45 H 3.312151 1.090551 2.180858 2.756625 4.192754 46 H 5.999122 4.214095 2.776111 2.167617 1.091814 47 H 6.795984 4.718349 3.511372 2.173252 1.092586 48 H 5.799670 4.243671 2.823010 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226412 1.365929 0.000000 19 C 7.736592 6.614950 5.704188 0.000000 20 C 3.596194 2.537574 1.474789 4.229499 0.000000 21 C 4.717044 3.035910 2.503716 3.720471 1.399704 22 C 5.972912 4.412314 3.775664 2.453975 2.420678 23 C 6.317338 5.203704 4.268155 1.436046 2.793455 24 C 5.537449 4.938047 3.764285 2.455227 2.420246 25 C 4.154602 3.755562 2.486372 3.722111 1.399242 26 C 3.866639 6.242941 5.753664 10.278327 6.758712 27 C 4.884788 7.246047 6.565725 10.526851 7.380034 28 C 6.140783 8.539159 7.919683 11.864970 8.761944 29 C 6.585654 8.989626 8.556582 12.904593 9.549830 30 C 5.872366 8.207768 7.956098 12.711690 9.085126 31 C 4.525014 6.841379 6.597613 11.465421 7.750607 32 H 6.780040 7.966943 7.062555 8.828939 7.132786 33 H 5.700976 7.616095 7.188844 11.217030 8.037695 34 H 2.481470 4.224680 3.204919 7.087585 3.796193 35 H 2.119681 4.264087 4.328118 9.794123 5.699112 36 H 3.490837 1.079674 2.207519 6.609673 2.938113 37 H 4.822416 2.754811 2.728489 4.585926 2.160050 38 H 6.860746 5.079426 4.649799 2.673079 3.404079 39 H 6.179349 5.874709 4.633345 2.675293 3.403525 40 H 3.775082 4.020374 2.684436 4.596280 2.149502 41 H 4.907968 7.152630 6.297682 9.772813 6.925312 42 H 7.651341 10.057708 9.634829 13.924530 10.622260 43 H 6.514104 8.762520 8.651961 13.599461 9.855856 44 H 3.363601 5.099488 4.955985 9.799460 6.064716 45 H 2.570053 3.919313 3.501414 8.039235 4.420364 46 H 2.772228 4.812518 4.206997 8.592374 5.106187 47 H 2.698702 4.503838 4.416063 9.461396 5.608330 48 H 3.440158 5.718010 5.414203 10.252383 6.540127 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424275 1.398647 0.000000 25 C 2.412895 2.787969 2.408520 1.386191 0.000000 26 C 8.012308 9.052130 9.014307 7.922930 6.718122 27 C 8.692130 9.598367 9.362279 8.159005 7.080250 28 C 10.075361 10.982256 10.724390 9.501497 8.446414 29 C 10.825135 11.831684 11.701229 10.534193 9.397801 30 C 10.294997 11.401528 11.433195 10.360119 9.134945 31 C 8.937155 10.067605 10.158342 9.135141 7.878170 32 H 7.880212 8.311889 8.044900 7.305199 6.819308 33 H 9.037117 9.991884 10.049985 9.160531 8.115488 34 H 5.110722 5.994676 5.835173 4.726570 3.549373 35 H 6.792847 8.061727 8.388439 7.536656 6.163749 36 H 2.942339 4.260804 5.270693 5.277376 4.277875 37 H 1.084641 2.134103 3.386311 3.871410 3.400323 38 H 2.147904 1.083961 2.155579 3.405552 3.871895 39 H 3.871038 3.405687 2.155060 1.084010 2.148114 40 H 3.393802 3.871539 3.392017 2.143660 1.083586 41 H 8.256291 9.047652 8.679517 7.423660 6.446602 42 H 11.903488 12.899086 12.741053 11.554611 10.439827 43 H 11.018183 12.176868 12.292355 11.266028 10.008227 44 H 7.000121 8.154166 8.478685 7.726745 6.501434 45 H 5.336847 6.428449 6.730346 6.030514 4.854745 46 H 6.465615 7.451439 7.321031 6.159134 4.928320 47 H 6.815422 7.970569 8.111162 7.135683 5.820612 48 H 7.845767 8.947516 8.940205 7.825690 6.543626 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406049 1.385571 0.000000 29 C 2.823992 2.428310 1.385236 0.000000 30 C 2.442499 2.786107 2.381923 1.390372 0.000000 31 C 1.394709 2.379140 2.721585 2.393541 1.384111 32 H 5.588964 5.528926 6.322391 7.096221 7.144130 33 H 3.023804 3.480631 3.855713 3.864051 3.446788 34 H 3.197692 3.607134 4.991971 5.875995 5.636103 35 H 2.754829 4.036854 4.995671 5.051049 4.095088 36 H 7.296107 8.320886 9.608745 10.028332 9.201688 37 H 8.305289 9.125382 10.493533 11.128357 10.474022 38 H 10.022475 10.613255 11.997743 12.816773 12.340937 39 H 8.154248 8.206753 9.497244 10.623172 10.590197 40 H 5.914924 6.162792 7.507630 8.508324 8.336462 41 H 2.145053 1.081632 2.146789 3.402989 3.867633 42 H 3.906950 3.403545 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742120 3.978631 4.912109 4.969493 4.043577 45 H 3.460853 4.470145 5.690296 6.118079 5.425899 46 H 3.332969 3.680916 4.777395 5.484333 5.256267 47 H 4.013250 4.746126 5.673338 5.998721 5.435554 48 H 2.670731 3.206784 3.962179 4.280365 3.887641 31 32 33 34 35 31 C 0.000000 32 H 6.439363 0.000000 33 H 2.994042 4.160183 0.000000 34 H 4.436749 4.953779 4.880503 0.000000 35 H 2.819296 7.125998 4.743065 3.509945 0.000000 36 H 7.838015 8.775829 8.548814 5.263600 5.209435 37 H 9.094835 8.332745 9.211994 5.639272 6.803565 38 H 10.992825 9.053363 10.825923 7.014351 8.929194 39 H 9.440676 7.361016 9.436517 5.011199 8.075688 40 H 7.137047 6.476355 7.538082 2.776231 5.624060 41 H 3.366584 5.174885 4.046718 3.163921 4.519909 42 H 3.386849 7.860322 4.626212 6.928848 6.059044 43 H 2.134960 7.939551 3.984785 6.557969 4.567219 44 H 2.809862 5.157838 2.720548 3.624603 2.575052 45 H 4.109252 4.588658 3.807001 2.528588 3.066316 46 H 4.263260 7.366497 6.151098 2.671093 3.060887 47 H 4.439932 8.572584 6.761848 3.919021 2.516862 48 H 3.085727 7.837834 5.633255 3.762638 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338283 0.000000 38 H 4.727932 2.459891 0.000000 39 H 6.287885 4.955362 4.299528 0.000000 40 H 4.742971 4.295671 4.955472 2.474565 0.000000 41 H 8.228341 8.801299 10.084816 7.368863 5.484639 42 H 11.092434 12.211497 13.888517 11.603259 9.530801 43 H 9.706880 11.113040 13.084234 11.548880 9.251663 44 H 5.990027 6.998931 8.950024 8.253378 6.082956 45 H 4.825409 5.436131 7.239946 6.608375 4.563959 46 H 5.823883 6.904147 8.479696 6.379536 4.038240 47 H 5.396286 7.008758 8.906559 7.545433 5.146849 48 H 6.716031 8.127195 9.938994 8.087321 5.699844 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521030 0.000000 44 H 4.460330 5.965948 4.524021 0.000000 45 H 4.538977 7.172949 6.080326 1.773376 0.000000 46 H 3.519530 6.445649 6.091340 4.761693 4.401846 47 H 4.914027 6.919845 6.017111 4.919066 4.847800 48 H 3.562772 5.182953 4.587427 4.429215 4.751769 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327632 0.0729501 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5818513960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5394005735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000024 0.000011 -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 6.44D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2377 2267. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3636 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000285 0.000000727 0.000000167 2 9 0.000000430 0.000000677 0.000000748 3 9 -0.000000267 0.000000780 -0.000000087 4 8 -0.000000104 -0.000000060 -0.000000606 5 7 0.000000983 0.000000724 -0.000000299 6 7 0.000000508 0.000000065 0.000000554 7 7 0.000001416 0.000000085 0.000000692 8 7 -0.000000827 0.000000278 -0.000000521 9 7 -0.000000615 -0.000002088 -0.000002182 10 6 0.000000890 -0.000001227 0.000000599 11 6 -0.000001138 -0.000000147 0.000000758 12 6 0.000000329 0.000000463 0.000000096 13 6 -0.000000036 0.000000182 0.000000932 14 6 -0.000000786 0.000000878 0.000000552 15 6 -0.000000682 0.000000271 -0.000001030 16 6 0.000001429 -0.000000289 0.000000072 17 6 0.000000755 -0.000000292 -0.000000046 18 6 -0.000000759 -0.000000487 0.000000456 19 6 0.000000099 -0.000001214 0.000000157 20 6 -0.000000473 -0.000000270 -0.000000585 21 6 0.000000055 -0.000000581 -0.000000623 22 6 0.000000039 -0.000001371 -0.000000204 23 6 0.000000014 -0.000001857 -0.000000254 24 6 -0.000000109 -0.000001013 -0.000001887 25 6 -0.000000143 -0.000001044 -0.000000653 26 6 -0.000000358 0.000000958 -0.000000479 27 6 -0.000000393 0.000000728 -0.000000105 28 6 -0.000000112 0.000000876 0.000000813 29 6 -0.000000403 0.000001069 0.000000751 30 6 0.000000587 0.000001187 0.000000357 31 6 0.000000008 0.000000765 0.000001225 32 1 0.000000798 -0.000000651 0.000000790 33 1 0.000000631 0.000000294 0.000000930 34 1 -0.000000272 -0.000000228 0.000000166 35 1 0.000000475 0.000000784 0.000000167 36 1 0.000000123 -0.000000253 -0.000000056 37 1 0.000000236 -0.000001064 -0.000000442 38 1 0.000000024 -0.000001790 -0.000000734 39 1 -0.000000456 -0.000001230 -0.000001014 40 1 -0.000000308 -0.000000493 -0.000000590 41 1 -0.000000473 0.000000466 0.000000002 42 1 -0.000000046 0.000001384 0.000000338 43 1 -0.000000075 0.000001591 0.000000858 44 1 0.000000192 0.000000322 0.000000746 45 1 0.000000291 -0.000000364 0.000000082 46 1 -0.000000438 0.000000428 -0.000000322 47 1 -0.000000309 0.000000994 -0.000000181 48 1 -0.000000444 0.000001036 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002182 RMS 0.000000731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001219 RMS 0.000000257 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 111 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 DE= -1.00D-09 DEPred=-1.00D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 0 Eigenvalues --- 0.00032 0.00216 0.00382 0.00437 0.00660 Eigenvalues --- 0.00770 0.00799 0.00878 0.01026 0.01347 Eigenvalues --- 0.01528 0.01651 0.01845 0.01903 0.01942 Eigenvalues --- 0.01964 0.01991 0.02093 0.02125 0.02169 Eigenvalues --- 0.02172 0.02236 0.02280 0.02356 0.02397 Eigenvalues --- 0.02433 0.02455 0.02614 0.02681 0.02830 Eigenvalues --- 0.03373 0.03560 0.03738 0.04234 0.04551 Eigenvalues --- 0.04804 0.05038 0.05099 0.05263 0.05360 Eigenvalues --- 0.05588 0.05854 0.06124 0.06758 0.07100 Eigenvalues --- 0.07438 0.07960 0.08372 0.08500 0.09813 Eigenvalues --- 0.11618 0.12743 0.12903 0.13213 0.13431 Eigenvalues --- 0.14062 0.14364 0.14894 0.15109 0.15223 Eigenvalues --- 0.15524 0.15649 0.15830 0.15900 0.16444 Eigenvalues --- 0.16779 0.17692 0.18972 0.19386 0.19676 Eigenvalues --- 0.19890 0.20645 0.20746 0.21237 0.21663 Eigenvalues --- 0.22146 0.22403 0.22709 0.23079 0.23786 Eigenvalues --- 0.24131 0.24909 0.25655 0.26292 0.26664 Eigenvalues --- 0.27516 0.28943 0.29743 0.30269 0.30459 Eigenvalues --- 0.31614 0.32117 0.33126 0.33168 0.33818 Eigenvalues --- 0.34190 0.34407 0.34659 0.34829 0.34901 Eigenvalues --- 0.35112 0.35398 0.35563 0.35646 0.35705 Eigenvalues --- 0.35791 0.36174 0.36267 0.36390 0.36750 Eigenvalues --- 0.37343 0.37823 0.38272 0.38701 0.40743 Eigenvalues --- 0.41295 0.41834 0.43013 0.43430 0.44063 Eigenvalues --- 0.45331 0.45922 0.46104 0.46925 0.47514 Eigenvalues --- 0.48077 0.48514 0.49283 0.50060 0.50651 Eigenvalues --- 0.51953 0.52105 0.53318 0.54241 0.57712 Eigenvalues --- 0.60252 0.63579 1.26982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 209 208 207 206 205 RFO step: Lambda=-3.33440589D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12729 0.01195 0.24338 0.02198 0.59540 Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95481 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91796 0.00000 -0.00001 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91616 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.021408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989288 7.925909 6.668450 2 9 0 -2.028054 10.802620 2.837270 3 9 0 2.391039 9.503368 -0.018435 4 8 0 1.075307 8.397798 4.446917 5 7 0 1.120151 11.156045 5.091848 6 7 0 2.129773 10.893237 5.951672 7 7 0 2.734177 12.507203 4.485914 8 7 0 -0.506309 7.357950 6.483818 9 7 0 3.780772 4.283892 11.991852 10 6 0 3.069066 11.727999 5.548373 11 6 0 1.502081 12.113187 4.226199 12 6 0 -0.106723 10.393195 5.136838 13 6 0 -0.065838 9.168227 4.182018 14 6 0 -1.361373 8.310770 4.364327 15 6 0 -1.360469 7.093227 3.428873 16 6 0 -1.492527 7.854233 5.793693 17 6 0 -2.206025 7.240186 8.036232 18 6 0 -0.887197 7.011801 7.763667 19 6 0 2.993721 4.748831 11.278664 20 6 0 0.112507 6.436678 8.682812 21 6 0 -0.104910 6.412617 10.065318 22 6 0 0.834170 5.857644 10.919687 23 6 0 2.016736 5.323066 10.396630 24 6 0 2.249647 5.351319 9.017800 25 6 0 1.301605 5.905099 8.171591 26 6 0 0.050721 9.656785 2.740814 27 6 0 1.176462 9.341430 1.982413 28 6 0 1.295300 9.822024 0.688307 29 6 0 0.327043 10.619298 0.100333 30 6 0 -0.801628 10.940778 0.845911 31 6 0 -0.918368 10.458471 2.138009 32 1 0 4.028778 11.781390 6.041998 33 1 0 0.858216 12.485134 3.442111 34 1 0 0.938894 7.978452 5.313669 35 1 0 -2.220437 8.942562 4.126739 36 1 0 -2.753933 7.027366 8.941882 37 1 0 -1.006054 6.846911 10.484574 38 1 0 0.661378 5.844255 11.989703 39 1 0 3.168020 4.938899 8.615829 40 1 0 1.476364 5.924394 7.102364 41 1 0 1.956659 8.728653 2.413371 42 1 0 0.456213 10.978439 -0.913370 43 1 0 -1.590926 11.560773 0.437817 44 1 0 -0.943688 11.046093 4.885624 45 1 0 -0.221447 10.056421 6.167722 46 1 0 -0.473957 6.482388 3.610616 47 1 0 -2.250578 6.482298 3.596842 48 1 0 -1.354438 7.413696 2.384652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886448 0.000000 3 F 8.726438 5.419546 0.000000 4 O 4.656052 4.243227 4.784642 0.000000 5 N 5.459573 3.888345 5.519193 2.832997 0.000000 6 N 5.960167 5.195693 6.135322 3.098936 1.351925 7 N 7.649167 5.320006 5.424936 4.431769 2.190402 8 N 2.553792 5.242019 7.434832 2.780604 4.359871 9 N 9.350754 12.650796 13.168951 9.009429 10.095318 10 C 7.239759 5.846968 6.033080 4.034665 2.081782 11 C 6.608350 4.013547 5.061454 3.746327 1.345860 12 C 4.091762 3.024425 5.797193 2.419668 1.445402 13 C 4.033889 2.886152 4.877742 1.402122 2.487123 14 C 2.847316 2.997613 5.891645 2.439632 3.844846 15 C 3.720386 3.815135 5.636179 2.944711 5.042366 16 C 1.735116 4.209538 7.182100 2.950092 4.268564 17 C 1.718879 6.304904 9.546342 4.999039 5.921722 18 C 2.540449 6.319909 8.804308 4.095515 5.323797 19 C 8.194162 11.537925 12.271646 7.979226 9.101612 20 C 3.987053 7.603539 9.503052 4.766108 6.015213 21 C 4.706208 8.672674 10.838107 6.074561 6.981138 22 C 6.080260 9.898008 11.634330 6.957534 7.881531 23 C 6.762721 10.174957 11.228918 6.763088 7.935251 24 C 6.292408 9.285169 9.945504 5.617214 7.098148 25 C 4.975426 7.970403 9.011711 4.487534 6.090170 26 C 5.259650 2.375615 3.621336 2.354912 2.986440 27 C 6.427761 3.624193 2.346234 2.640918 3.600637 28 C 7.597043 4.077289 1.342263 4.025415 4.604505 29 C 7.835340 3.615371 2.349358 4.938395 5.082553 30 C 6.912109 2.342801 3.606434 4.791333 4.665572 31 C 5.588155 1.356026 4.063822 3.681327 3.656137 32 H 8.031838 6.921957 6.678355 4.766127 3.123132 33 H 6.782263 3.395179 4.818283 4.214626 2.134648 34 H 4.155575 4.786570 5.732837 0.972481 3.190478 35 H 2.843416 2.271465 6.225968 3.355772 4.121950 36 H 2.455863 7.214273 10.624904 6.061838 6.846698 37 H 4.433988 8.670258 11.353862 6.571957 7.222940 38 H 6.780588 10.751068 12.671867 7.974055 8.718141 39 H 7.115261 9.735201 9.797377 5.807173 7.434050 40 H 4.912880 7.366754 8.021936 3.651024 5.615980 41 H 6.573620 4.512091 2.588928 2.240882 3.710285 42 H 8.869803 4.502199 2.592353 5.981275 6.044419 43 H 7.347683 2.554065 4.505233 5.760736 5.401273 44 H 4.135034 2.330425 6.127821 3.358909 2.077029 45 H 3.528563 3.861678 6.737914 2.719149 2.041216 46 H 4.214379 4.655930 5.523090 2.601618 5.155414 47 H 3.473396 4.392226 6.613751 3.931066 5.953215 48 H 4.613677 3.484741 4.916315 3.335424 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441887 6.403684 0.000000 9 N 9.104560 11.182902 7.626751 0.000000 10 C 1.319753 1.359458 5.723259 9.871154 0.000000 11 C 2.204434 1.319379 5.634070 11.260358 2.086134 12 C 2.432265 3.600478 3.344658 9.971330 3.469395 13 C 3.305759 4.368202 2.961317 9.982317 4.271649 14 C 4.623516 5.865011 2.476134 10.041739 5.719109 15 C 5.743377 6.869832 3.183136 10.375420 6.752346 16 C 4.730916 6.420704 1.301997 8.886630 5.989522 17 C 6.040639 8.046851 2.304972 7.760692 7.359110 18 C 5.239368 7.352377 1.379460 6.863597 6.542329 19 C 8.177835 10.315093 6.484463 1.159420 9.030543 20 C 5.602625 7.831882 2.463179 5.388915 6.823784 21 C 6.480112 8.736941 3.725845 4.831307 7.663564 22 C 7.191450 9.445638 4.870804 3.508375 8.264796 23 C 7.127218 9.330761 5.081005 2.595465 8.101615 24 C 6.334696 8.484070 4.247697 3.511229 7.305507 25 C 5.522267 7.695730 2.868433 4.834146 6.626565 26 C 4.020060 4.286162 4.427754 11.329738 4.613320 27 C 4.367141 4.326212 5.198899 11.513035 4.689748 28 C 5.435702 4.868508 6.550221 12.830378 5.513549 29 C 6.128870 5.347130 7.216629 13.909487 6.199117 30 C 5.887628 5.310859 6.686543 13.767517 6.141265 31 C 4.901450 4.801150 5.354351 12.542152 5.398325 32 H 2.098379 2.150395 6.350515 9.574693 1.080539 33 H 3.232474 2.146914 6.115711 12.202450 3.146021 34 H 3.212664 4.941437 1.960327 8.143965 4.318775 35 H 5.104884 6.114234 3.317387 10.935160 6.144798 36 H 6.909189 8.944473 3.347115 7.715655 8.217005 37 H 6.837643 9.056056 4.064106 5.635127 8.049702 38 H 8.006637 10.246864 5.828340 3.487887 9.050202 39 H 6.605288 8.632707 4.888555 3.493140 7.450568 40 H 5.142027 7.194531 2.523623 5.648772 6.215579 41 H 4.151502 4.379202 4.951118 10.715903 4.479036 42 H 7.066602 6.056278 8.291729 14.913564 7.010204 43 H 6.685192 5.999111 7.442730 14.673236 6.918184 44 H 3.256683 3.977599 4.043257 10.887900 4.123885 45 H 2.505029 4.191720 2.731814 9.124710 3.742358 46 H 5.631656 6.881617 3.003822 9.653042 6.619996 47 H 6.647487 7.870051 3.484805 10.568177 7.721688 48 H 6.080342 6.861186 4.186357 11.334211 6.941882 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336631 1.553672 0.000000 14 C 4.762019 2.550963 1.564251 0.000000 15 C 5.833517 3.921582 2.559086 1.535411 0.000000 16 C 5.437224 2.966182 2.521809 1.506225 2.487759 17 C 7.211972 4.770222 4.811726 3.916947 4.686611 18 C 6.651802 4.352378 4.260636 3.669833 4.361314 19 C 10.305144 8.899080 8.902492 8.914163 9.277628 20 C 7.349494 5.317520 5.267857 4.932935 5.495871 21 C 8.317105 6.335213 6.496779 6.138646 6.788377 22 C 9.185897 7.409308 7.560830 7.335596 7.902873 23 C 9.189387 7.607937 7.598933 7.531711 7.942835 24 C 8.321127 6.784900 6.581418 6.591861 6.877739 25 C 7.358442 5.597868 5.332411 5.232013 5.567016 26 C 3.216632 2.511577 1.526219 2.538023 3.006112 27 C 3.580955 3.564150 2.532108 3.629928 3.685468 28 C 4.220054 4.699078 3.806069 4.780683 4.691497 29 C 4.542597 5.060203 4.349726 5.134364 5.134204 30 C 4.255345 4.381186 3.848757 4.428263 4.667724 31 C 3.599611 3.107411 2.563105 3.124959 3.631343 32 H 3.129124 4.455197 5.201349 6.626727 7.606003 33 H 1.080602 2.859968 3.521819 4.816884 5.830557 34 H 4.312285 2.637341 1.925016 2.510561 3.102121 35 H 4.890796 2.755434 2.167089 1.092521 2.155598 36 H 8.137376 5.728427 5.870728 4.953822 5.686770 37 H 8.555212 6.479445 6.781941 6.302900 7.068889 38 H 10.013905 8.261029 8.516900 8.265687 8.884572 39 H 8.574066 7.250977 6.928473 7.068251 7.214766 40 H 6.824525 5.132216 4.629176 4.609164 4.786265 41 H 3.866271 3.800726 2.722468 3.871717 3.835257 42 H 5.366252 6.104459 5.432530 6.186611 6.103300 43 H 4.921757 5.064276 4.697787 5.102225 5.381309 44 H 2.748693 1.090823 2.189078 2.815707 4.233318 45 H 3.312151 1.090551 2.180854 2.756622 4.192754 46 H 5.999130 4.214098 2.776111 2.167618 1.091814 47 H 6.795988 4.718349 3.511372 2.173253 1.092585 48 H 5.799673 4.243669 2.823011 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614951 5.704188 0.000000 20 C 3.596193 2.537574 1.474788 4.229500 0.000000 21 C 4.717045 3.035909 2.503715 3.720472 1.399704 22 C 5.972913 4.412314 3.775664 2.453975 2.420679 23 C 6.317338 5.203705 4.268155 1.436046 2.793456 24 C 5.537446 4.938047 3.764285 2.455228 2.420246 25 C 4.154600 3.755563 2.486372 3.722111 1.399242 26 C 3.866637 6.242941 5.753667 10.278334 6.758716 27 C 4.884784 7.246045 6.565726 10.526855 7.380036 28 C 6.140778 8.539155 7.919683 11.864973 8.761945 29 C 6.585649 8.989623 8.556583 12.904598 9.549831 30 C 5.872363 8.207766 7.956100 12.711696 9.085129 31 C 4.525013 6.841378 6.597616 11.465427 7.750611 32 H 6.780047 7.966949 7.062573 8.828981 7.132813 33 H 5.700980 7.616101 7.188859 11.217056 8.037714 34 H 2.481464 4.224678 3.204920 7.087590 3.796196 35 H 2.119682 4.264086 4.328119 9.794124 5.699113 36 H 3.490837 1.079674 2.207518 6.609674 2.938112 37 H 4.822418 2.754809 2.728488 4.585926 2.160049 38 H 6.860748 5.079425 4.649799 2.673080 3.404079 39 H 6.179346 5.874709 4.633345 2.675293 3.403526 40 H 3.775078 4.020374 2.684436 4.596281 2.149502 41 H 4.907960 7.152624 6.297679 9.772814 6.925311 42 H 7.651336 10.057704 9.634829 13.924534 10.622261 43 H 6.514102 8.762518 8.651963 13.599467 9.855860 44 H 3.363597 5.099486 4.955990 9.799473 6.064725 45 H 2.570054 3.919319 3.501424 8.039250 4.420378 46 H 2.772232 4.812525 4.207004 8.592379 5.106193 47 H 2.698704 4.503839 4.416063 9.461393 5.608328 48 H 3.440160 5.718012 5.414207 10.252387 6.540131 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012316 9.052139 9.014314 7.922933 6.718125 27 C 8.692135 9.598374 9.362283 8.159006 7.080251 28 C 10.075365 10.982262 10.724394 9.501497 8.446413 29 C 10.825141 11.831692 11.701234 10.534194 9.397801 30 C 10.295005 11.401537 11.433202 10.360121 9.134946 31 C 8.937163 10.067615 10.158349 9.135144 7.878172 32 H 7.880241 8.311927 8.044941 7.305239 6.819343 33 H 9.037143 9.991914 10.050011 9.160552 8.115506 34 H 5.110727 5.994683 5.835179 4.726573 3.549376 35 H 6.792849 8.061730 8.388440 7.536655 6.163749 36 H 2.942336 4.260803 5.270694 5.277377 4.277876 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256293 9.047656 8.679519 7.423659 6.446600 42 H 11.903494 12.899093 12.741058 11.554610 10.439827 43 H 11.018191 12.176878 12.292362 11.266030 10.008229 44 H 7.000135 8.154183 8.478699 7.726754 6.501442 45 H 5.336866 6.428469 6.730362 6.030525 4.854756 46 H 6.465620 7.451444 7.321036 6.159138 4.928324 47 H 6.815418 7.970565 8.111159 7.135680 5.820609 48 H 7.845770 8.947520 8.940209 7.825694 6.543630 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588980 5.528955 6.322423 7.096245 7.144143 33 H 3.023809 3.480643 3.855727 3.864061 3.446791 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754825 4.036849 4.995665 5.051043 4.095084 36 H 7.296107 8.320883 9.608741 10.028329 9.201686 37 H 8.305298 9.125390 10.493540 11.128365 10.474032 38 H 10.022487 10.613265 11.997753 12.816784 12.340950 39 H 8.154250 8.206753 9.497242 10.623171 10.590197 40 H 5.914924 6.162790 7.507626 8.508320 8.336460 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742123 3.978636 4.912115 4.969499 4.043581 45 H 3.460850 4.470142 5.690295 6.118079 5.425898 46 H 3.332962 3.680903 4.777377 5.484315 5.256254 47 H 4.013245 4.746116 5.673324 5.998706 5.435543 48 H 2.670725 3.206775 3.962164 4.280347 3.887625 31 32 33 34 35 31 C 0.000000 32 H 6.439372 0.000000 33 H 2.994044 4.160185 0.000000 34 H 4.436748 4.953805 4.880514 0.000000 35 H 2.819292 7.125998 4.743061 3.509941 0.000000 36 H 7.838014 8.775832 8.548821 5.263598 5.209434 37 H 9.094845 8.332772 9.212022 5.639279 6.803569 38 H 10.992837 9.053405 10.825958 7.014360 8.929198 39 H 9.440678 7.361059 9.436536 5.011202 8.075687 40 H 7.137046 6.476387 7.538095 2.776231 5.624058 41 H 3.366582 5.174922 4.046731 3.163917 4.519902 42 H 3.386850 7.860350 4.626224 6.928846 6.059038 43 H 2.134960 7.939559 3.984786 6.557968 4.567215 44 H 2.809863 5.157837 2.720556 3.624605 2.575041 45 H 4.109250 4.588653 3.807004 2.528587 3.066310 46 H 4.263251 7.366523 6.151100 2.671095 3.060888 47 H 4.439925 8.572601 6.761848 3.919019 2.516863 48 H 3.085716 7.837854 5.633253 3.762641 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338277 0.000000 38 H 4.727929 2.459891 0.000000 39 H 6.287887 4.955361 4.299528 0.000000 40 H 4.742972 4.295670 4.955472 2.474565 0.000000 41 H 8.228335 8.801303 10.084822 7.368861 5.484634 42 H 11.092430 12.211505 13.888529 11.603257 9.530796 43 H 9.706878 11.113050 13.084247 11.548881 9.251661 44 H 5.990024 6.998947 8.950045 8.253387 6.082960 45 H 4.825414 5.436154 7.239971 6.608384 4.563964 46 H 5.823890 6.904151 8.479700 6.379539 4.038245 47 H 5.396287 7.008753 8.906554 7.545430 5.146848 48 H 6.716033 8.127198 9.938997 8.087324 5.699849 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460333 5.965955 4.524024 0.000000 45 H 4.538972 7.172949 6.080326 1.773376 0.000000 46 H 3.519516 6.445629 6.091327 4.761691 4.401848 47 H 4.914016 6.919828 6.017100 4.919060 4.847799 48 H 3.562766 5.182933 4.587411 4.429208 4.751766 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729498 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5804815977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5380308241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000023 0.000000 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 7.77D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2741 2596. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3665 3559. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 3 cycles NFock= 3 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 -0.000000058 0.000000306 0.000000192 2 9 0.000000141 0.000000962 0.000000740 3 9 -0.000000289 0.000000895 0.000000067 4 8 -0.000000056 0.000000130 -0.000000180 5 7 0.000000356 -0.000000049 0.000000641 6 7 0.000000508 -0.000000471 0.000000367 7 7 0.000000688 -0.000000254 0.000000690 8 7 -0.000000044 -0.000000121 -0.000000121 9 7 -0.000000217 -0.000001944 -0.000001118 10 6 0.000000552 -0.000000501 0.000000289 11 6 0.000000509 0.000000203 0.000000761 12 6 0.000000329 0.000000226 0.000000482 13 6 -0.000000173 0.000000344 0.000000128 14 6 -0.000000107 0.000000672 -0.000000041 15 6 -0.000000533 0.000000754 -0.000000198 16 6 -0.000000112 0.000000054 0.000000073 17 6 0.000000013 -0.000000166 0.000000005 18 6 -0.000000057 -0.000000183 -0.000000357 19 6 -0.000000008 -0.000001927 -0.000001085 20 6 -0.000000066 -0.000000684 -0.000000453 21 6 -0.000000003 -0.000000915 -0.000000418 22 6 -0.000000259 -0.000001118 -0.000000512 23 6 -0.000000049 -0.000001444 -0.000000939 24 6 -0.000000203 -0.000001154 -0.000001017 25 6 -0.000000354 -0.000000722 -0.000000682 26 6 0.000000087 0.000000581 0.000000238 27 6 -0.000000257 0.000000646 0.000000138 28 6 -0.000000210 0.000000915 0.000000156 29 6 -0.000000022 0.000001150 0.000000518 30 6 0.000000036 0.000001219 0.000000601 31 6 0.000000053 0.000000929 0.000000558 32 1 0.000000597 -0.000000827 0.000000386 33 1 0.000000533 0.000000362 0.000000846 34 1 -0.000000105 -0.000000131 -0.000000033 35 1 0.000000012 0.000000736 0.000000312 36 1 0.000000041 -0.000000219 -0.000000104 37 1 0.000000199 -0.000000912 -0.000000297 38 1 0.000000115 -0.000001497 -0.000000614 39 1 -0.000000346 -0.000001226 -0.000001029 40 1 -0.000000310 -0.000000577 -0.000000650 41 1 -0.000000237 0.000000396 -0.000000087 42 1 -0.000000108 0.000001423 0.000000530 43 1 0.000000085 0.000001483 0.000000840 44 1 0.000000400 0.000000345 0.000000645 45 1 0.000000336 -0.000000075 0.000000369 46 1 -0.000000481 0.000000516 -0.000000374 47 1 -0.000000481 0.000000888 -0.000000215 48 1 -0.000000444 0.000000981 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000078 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 112 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 DE= 7.32D-11 DEPred=-5.02D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00045 0.00127 0.00263 0.00380 Eigenvalues --- 0.00453 0.00541 0.00753 0.00879 0.01075 Eigenvalues --- 0.01239 0.01343 0.01552 0.01711 0.01833 Eigenvalues --- 0.01866 0.01943 0.01986 0.02030 0.02098 Eigenvalues --- 0.02121 0.02163 0.02205 0.02263 0.02282 Eigenvalues --- 0.02349 0.02384 0.02508 0.02583 0.03025 Eigenvalues --- 0.03132 0.03187 0.03571 0.03713 0.04162 Eigenvalues --- 0.04362 0.04580 0.04931 0.05213 0.05272 Eigenvalues --- 0.05388 0.05905 0.06001 0.06102 0.06849 Eigenvalues --- 0.07064 0.07616 0.07987 0.08616 0.09474 Eigenvalues --- 0.10544 0.10910 0.12664 0.13043 0.13433 Eigenvalues --- 0.13718 0.14070 0.14570 0.14907 0.15199 Eigenvalues --- 0.15395 0.15652 0.15695 0.15934 0.16373 Eigenvalues --- 0.16726 0.17237 0.18249 0.18427 0.19612 Eigenvalues --- 0.20021 0.20365 0.20421 0.21051 0.21320 Eigenvalues --- 0.22099 0.22305 0.22830 0.23115 0.23394 Eigenvalues --- 0.23757 0.25001 0.25303 0.26151 0.27455 Eigenvalues --- 0.27703 0.28466 0.28945 0.29626 0.30331 Eigenvalues --- 0.31059 0.31723 0.32292 0.33225 0.33807 Eigenvalues --- 0.34068 0.34359 0.34578 0.34815 0.34943 Eigenvalues --- 0.35217 0.35420 0.35483 0.35587 0.35756 Eigenvalues --- 0.35868 0.36029 0.36494 0.36693 0.37036 Eigenvalues --- 0.37380 0.38028 0.38045 0.39571 0.40215 Eigenvalues --- 0.41231 0.41376 0.42545 0.43016 0.43645 Eigenvalues --- 0.44843 0.45171 0.45441 0.46841 0.47214 Eigenvalues --- 0.47915 0.48803 0.49762 0.50260 0.50913 Eigenvalues --- 0.51559 0.52159 0.53105 0.56295 0.57743 Eigenvalues --- 0.60105 0.64140 1.29138 Eigenvalue 1 is 5.67D-08 Eigenvector: D61 D55 D62 D56 D60 1 0.25277 0.25192 0.23857 0.23772 0.23351 D54 D58 D59 D57 D93 1 0.23266 0.22910 0.21491 0.20984 -0.15056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 210 209 208 207 206 RFO step: Lambda=-3.69395240D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.72403 0.17821 0.00201 0.12657 -0.03082 Iteration 1 RMS(Cart)= 0.00004939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00001 0.00001 3.27891 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83773 R7 2.55477 0.00000 0.00000 0.00001 0.00001 2.55478 R8 2.54331 0.00000 0.00000 -0.00001 -0.00001 2.54330 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00001 2.49398 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 -0.00001 -0.00001 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00001 0.00001 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 -0.00001 -0.00001 2.78694 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00001 0.00001 2.61836 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00001 0.00001 2.64307 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 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-3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.436818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989279 7.925898 6.668446 2 9 0 -2.028087 10.802592 2.837273 3 9 0 2.391048 9.503473 -0.018425 4 8 0 1.075324 8.397787 4.446879 5 7 0 1.120156 11.156042 5.091809 6 7 0 2.129816 10.893234 5.951595 7 7 0 2.734156 12.507195 4.485808 8 7 0 -0.506295 7.357942 6.483826 9 7 0 3.780723 4.283818 11.991878 10 6 0 3.069093 11.728000 5.548257 11 6 0 1.502051 12.113178 4.226141 12 6 0 -0.106707 10.393177 5.136839 13 6 0 -0.065832 9.168216 4.182011 14 6 0 -1.361355 8.310747 4.364330 15 6 0 -1.360444 7.093193 3.428883 16 6 0 -1.492508 7.854220 5.793697 17 6 0 -2.206017 7.240190 8.036236 18 6 0 -0.887189 7.011799 7.763676 19 6 0 2.993678 4.748787 11.278704 20 6 0 0.112504 6.436679 8.682829 21 6 0 -0.104926 6.412624 10.065333 22 6 0 0.834140 5.857640 10.919716 23 6 0 2.016712 5.323061 10.396676 24 6 0 2.249638 5.351314 9.017846 25 6 0 1.301606 5.905088 8.171623 26 6 0 0.050711 9.656792 2.740814 27 6 0 1.176461 9.341469 1.982415 28 6 0 1.295298 9.822093 0.688319 29 6 0 0.327037 10.619372 0.100358 30 6 0 -0.801649 10.940809 0.845931 31 6 0 -0.918391 10.458469 2.138016 32 1 0 4.028823 11.781392 6.041848 33 1 0 0.858159 12.485125 3.442076 34 1 0 0.938931 7.978451 5.313641 35 1 0 -2.220428 8.942527 4.126740 36 1 0 -2.753925 7.027387 8.941892 37 1 0 -1.006072 6.846924 10.484583 38 1 0 0.661326 5.844247 11.989729 39 1 0 3.168016 4.938895 8.615887 40 1 0 1.476376 5.924373 7.102398 41 1 0 1.956673 8.728704 2.413367 42 1 0 0.456219 10.978546 -0.913331 43 1 0 -1.590960 11.560793 0.437846 44 1 0 -0.943692 11.046061 4.885658 45 1 0 -0.221392 10.056401 6.167729 46 1 0 -0.473953 6.482339 3.610672 47 1 0 -2.250576 6.482287 3.596824 48 1 0 -1.354360 7.413651 2.384659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886425 0.000000 3 F 8.726448 5.419546 0.000000 4 O 4.656075 4.243239 4.784622 0.000000 5 N 5.459585 3.888354 5.519115 2.833004 0.000000 6 N 5.960209 5.195707 6.135211 3.098932 1.351929 7 N 7.649177 5.319991 5.424775 4.431757 2.190399 8 N 2.553795 5.242024 7.434861 2.780639 4.359887 9 N 9.350755 12.650830 13.169031 9.009492 10.095397 10 C 7.239798 5.846970 6.032927 4.034657 2.081787 11 C 6.608344 4.013536 5.061345 3.746325 1.345858 12 C 4.091761 3.024455 5.797163 2.419674 1.445401 13 C 4.033888 2.886166 4.877737 1.402124 2.487117 14 C 2.847314 2.997620 5.891660 2.439630 3.844844 15 C 3.720385 3.815153 5.636228 2.944698 5.042364 16 C 1.735122 4.209535 7.182116 2.950109 4.268570 17 C 1.718879 6.304886 9.546361 4.999071 5.921737 18 C 2.540451 6.319906 8.804338 4.095554 5.323820 19 C 8.194162 11.537957 12.271728 7.979293 9.101685 20 C 3.987051 7.603543 9.503095 4.766156 6.015246 21 C 4.706202 8.672671 10.838145 6.074610 6.981173 22 C 6.080257 9.898019 11.634387 6.957595 7.881584 23 C 6.762722 10.174981 11.228994 6.763153 7.935307 24 C 6.292410 9.285195 9.945582 5.617273 7.098194 25 C 4.975430 7.970426 9.011778 4.487591 6.090213 26 C 5.259642 2.375619 3.621336 2.354906 2.986409 27 C 6.427762 3.624196 2.346236 2.640899 3.600580 28 C 7.597044 4.077288 1.342264 4.025395 4.604434 29 C 7.835339 3.615368 2.349357 4.938382 5.082483 30 C 6.912098 2.342797 3.606433 4.791327 4.665527 31 C 5.588138 1.356026 4.063821 3.681325 3.656114 32 H 8.031888 6.921959 6.678183 4.766117 3.123137 33 H 6.782241 3.395161 4.818201 4.214632 2.134648 34 H 4.155610 4.786583 5.732823 0.972483 3.190476 35 H 2.843402 2.271467 6.225975 3.355773 4.121954 36 H 2.455865 7.214249 10.624924 6.061871 6.846710 37 H 4.433983 8.670247 11.353892 6.572006 7.222975 38 H 6.780579 10.751074 12.671923 7.974118 8.718199 39 H 7.115265 9.735236 9.797469 5.807230 7.434095 40 H 4.912891 7.366790 8.022014 3.651083 5.616024 41 H 6.573631 4.512097 2.588931 2.240859 3.710226 42 H 8.869806 4.502196 2.592347 5.981259 6.044338 43 H 7.347661 2.554055 4.505234 5.760730 5.401234 44 H 4.134994 2.330466 6.127813 3.358914 2.077033 45 H 3.528592 3.861720 6.737882 2.719153 2.041216 46 H 4.214345 4.655971 5.523208 2.601623 5.155429 47 H 3.473407 4.392204 6.613792 3.931074 5.953217 48 H 4.613695 3.484779 4.916325 3.335362 5.239979 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441918 6.403702 0.000000 9 N 9.104664 11.183037 7.626755 0.000000 10 C 1.319756 1.359458 5.723294 9.871298 0.000000 11 C 2.204436 1.319378 5.634080 11.260457 2.086138 12 C 2.432266 3.600475 3.344652 9.971356 3.469398 13 C 3.305750 4.368181 2.961326 9.982352 4.271636 14 C 4.623519 5.864994 2.476132 10.041744 5.719106 15 C 5.743370 6.869808 3.183133 10.375407 6.752330 16 C 4.730937 6.420704 1.301994 8.886630 5.989542 17 C 6.040687 8.046874 2.304972 7.760689 7.359161 18 C 5.239418 7.352410 1.379461 6.863598 6.542385 19 C 8.177933 10.315216 6.484470 1.159420 9.030677 20 C 5.602685 7.831936 2.463180 5.388919 6.823858 21 C 6.480183 8.737006 3.725844 4.831321 7.663653 22 C 7.191537 9.445729 4.870810 3.508390 8.264908 23 C 7.127298 9.330856 5.081013 2.595464 8.101723 24 C 6.334756 8.484147 4.247703 3.511216 7.305592 25 C 5.522324 7.695794 2.868440 4.834138 6.626640 26 C 4.020022 4.286103 4.427766 11.329786 4.613270 27 C 4.367064 4.326108 5.198919 11.513096 4.689649 28 C 5.435608 4.868369 6.550243 12.830443 5.513422 29 C 6.128783 5.346987 7.216650 13.909545 6.198994 30 C 5.887576 5.310762 6.686556 13.767564 6.141187 31 C 4.901425 4.801094 5.354358 12.542192 5.398284 32 H 2.098380 2.150398 6.350555 9.574865 1.080540 33 H 3.232478 2.146912 6.115716 12.202538 3.146024 34 H 3.212655 4.941424 1.960368 8.144013 4.318767 35 H 5.104897 6.114221 3.317381 10.935163 6.144802 36 H 6.909238 8.944496 3.347117 7.715647 8.217059 37 H 6.837719 9.056119 4.064108 5.635145 8.049794 38 H 8.006735 10.246967 5.828343 3.487920 9.050329 39 H 6.605336 8.632783 4.888561 3.493115 7.450643 40 H 5.142073 7.194589 2.523636 5.648756 6.215641 41 H 4.151412 4.379097 4.951145 10.715971 4.478927 42 H 7.066499 6.056111 8.291751 14.913623 7.010058 43 H 6.685149 5.999025 7.442736 14.673275 6.918117 44 H 3.256690 3.977608 4.043226 10.887901 4.123897 45 H 2.505031 4.191720 2.731807 9.124712 3.742362 46 H 5.631654 6.881622 3.003788 9.652998 6.619997 47 H 6.647498 7.870029 3.484834 10.568196 7.721688 48 H 6.080297 6.861121 4.186346 11.334178 6.941822 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336616 1.553672 0.000000 14 C 4.762003 2.550966 1.564249 0.000000 15 C 5.833502 3.921589 2.559090 1.535415 0.000000 16 C 5.437218 2.966177 2.521809 1.506223 2.487759 17 C 7.211976 4.770212 4.811727 3.916943 4.686608 18 C 6.651819 4.352372 4.260644 3.669831 4.361310 19 C 10.305234 8.899103 8.902528 8.914171 9.277623 20 C 7.349527 5.317516 5.267871 4.932934 5.495865 21 C 8.317142 6.335207 6.496791 6.138642 6.788370 22 C 9.185956 7.409315 7.560855 7.335599 7.902870 23 C 9.189454 7.607948 7.598965 7.531720 7.942838 24 C 8.321185 6.784906 6.581447 6.591868 6.877742 25 C 7.358491 5.597875 5.332438 5.232021 5.567017 26 C 3.216585 2.511570 1.526218 2.538026 3.006134 27 C 3.580878 3.564128 2.532101 3.629934 3.685499 28 C 4.219953 4.699052 3.806063 4.780693 4.691540 29 C 4.542489 5.060182 4.349724 5.134382 5.134259 30 C 4.255268 4.381180 3.848759 4.428276 4.667767 31 C 3.599565 3.107416 2.563108 3.124964 3.631368 32 H 3.129129 4.455199 5.201335 6.626724 7.605984 33 H 1.080602 2.859971 3.521810 4.816869 5.830549 34 H 4.312277 2.637332 1.925014 2.510564 3.102115 35 H 4.890783 2.755449 2.167089 1.092520 2.155601 36 H 8.137377 5.728414 5.870729 4.953820 5.686772 37 H 8.555245 6.479439 6.781951 6.302897 7.068885 38 H 10.013971 8.261037 8.516924 8.265687 8.884565 39 H 8.574126 7.250984 6.928505 7.068262 7.214773 40 H 6.824575 5.132230 4.629210 4.609178 4.786272 41 H 3.866199 3.800698 2.722462 3.871725 3.835287 42 H 5.366129 6.104433 5.432527 6.186633 6.103364 43 H 4.921689 5.064274 4.697788 5.102234 5.381347 44 H 2.748702 1.090822 2.189077 2.815700 4.233324 45 H 3.312152 1.090552 2.180859 2.756642 4.192769 46 H 5.999145 4.214108 2.776135 2.167616 1.091813 47 H 6.795968 4.718355 3.511376 2.173256 1.092586 48 H 5.799629 4.243667 2.822991 2.173459 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226411 1.365928 0.000000 19 C 7.736594 6.614946 5.704189 0.000000 20 C 3.596189 2.537568 1.474785 4.229504 0.000000 21 C 4.717039 3.035899 2.503711 3.720479 1.399704 22 C 5.972913 4.412307 3.775664 2.453982 2.420683 23 C 6.317342 5.203700 4.268157 1.436045 2.793460 24 C 5.537448 4.938043 3.764284 2.455221 2.420246 25 C 4.154602 3.755561 2.486373 3.722108 1.399243 26 C 3.866638 6.242939 5.753677 10.278382 6.758735 27 C 4.884790 7.246053 6.565745 10.526918 7.380066 28 C 6.140787 8.539163 7.919702 11.865040 8.761976 29 C 6.585660 8.989627 8.556599 12.904657 9.549857 30 C 5.872368 8.207759 7.956107 12.711743 9.085144 31 C 4.525010 6.841366 6.597617 11.465466 7.750621 32 H 6.780071 7.967015 7.062640 8.829140 7.132903 33 H 5.700968 7.616090 7.188864 11.217134 8.037736 34 H 2.481488 4.224719 3.204965 7.087643 3.796244 35 H 2.119675 4.264072 4.328111 9.794128 5.699105 36 H 3.490839 1.079676 2.207518 6.609663 2.938105 37 H 4.822415 2.754801 2.728489 4.585936 2.160054 38 H 6.860744 5.079411 4.649796 2.673099 3.404081 39 H 6.179350 5.874706 4.633344 2.675281 3.403526 40 H 3.775087 4.020379 2.684441 4.596274 2.149504 41 H 4.907973 7.152643 6.297707 9.772886 6.925351 42 H 7.651351 10.057711 9.634847 13.924594 10.622288 43 H 6.514101 8.762501 8.651961 13.599504 9.855865 44 H 3.363566 5.099437 4.955951 9.799468 6.064690 45 H 2.570066 3.919324 3.501419 8.039248 4.420363 46 H 2.772202 4.812483 4.206962 8.592344 5.106153 47 H 2.698725 4.503863 4.416092 9.461422 5.608358 48 H 3.440163 5.718018 5.414200 10.252364 6.540116 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407962 1.399221 0.000000 24 C 2.787037 2.424275 1.398651 0.000000 25 C 2.412894 2.787972 2.408525 1.386190 0.000000 26 C 8.012330 9.052169 9.014356 7.922976 6.718163 27 C 8.692161 9.598416 9.362341 8.159065 7.080302 28 C 10.075390 10.982305 10.724454 9.501560 8.446467 29 C 10.825158 11.831726 11.701285 10.534250 9.397850 30 C 10.295011 11.401559 11.433241 10.360164 9.134984 31 C 8.937166 10.067633 10.158381 9.135179 7.878202 32 H 7.880354 8.312065 8.045070 7.305338 6.819429 33 H 9.037164 9.991958 10.050068 9.160605 8.115550 34 H 5.110775 5.994738 5.835233 4.726619 3.549426 35 H 6.792838 8.061726 8.388443 7.536658 6.163752 36 H 2.942320 4.260787 5.270683 5.277369 4.277872 37 H 1.084644 2.134105 3.386312 3.871410 3.400326 38 H 2.147905 1.083962 2.155580 3.405556 3.871898 39 H 3.871035 3.405685 2.155062 1.084010 2.148112 40 H 3.393801 3.871541 3.392021 2.143658 1.083586 41 H 8.256330 9.047709 8.679587 7.423727 6.446660 42 H 11.903512 12.899128 12.741111 11.554669 10.439878 43 H 11.018187 12.176890 12.292391 11.266065 10.008258 44 H 7.000093 8.154155 8.478682 7.726738 6.501425 45 H 5.336852 6.428462 6.730350 6.030506 4.854741 46 H 6.465577 7.451407 7.321010 6.159115 4.928296 47 H 6.815444 7.970596 8.111198 7.135720 5.820648 48 H 7.845756 8.947508 8.940197 7.825676 6.543613 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406046 1.385570 0.000000 29 C 2.823991 2.428311 1.385237 0.000000 30 C 2.442498 2.786110 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721584 2.393540 1.384112 32 H 5.588929 5.528851 6.322285 7.096113 7.144061 33 H 3.023774 3.480589 3.855646 3.863962 3.446715 34 H 3.197688 3.607120 4.991955 5.875985 5.636100 35 H 2.754821 4.036848 4.995669 5.051054 4.095092 36 H 7.296104 8.320892 9.608749 10.028330 9.201676 37 H 8.305307 9.125409 10.493557 11.128373 10.474030 38 H 10.022514 10.613306 11.997794 12.816814 12.340968 39 H 8.154301 8.206821 9.497317 10.623239 10.590252 40 H 5.914973 6.162851 7.507691 8.508383 8.336511 41 H 2.145054 1.081634 2.146790 3.402992 3.867636 42 H 3.906948 3.403544 2.146328 1.083171 2.163021 43 H 3.409393 3.869071 3.378802 2.163073 1.083478 44 H 2.742127 3.978631 4.912111 4.969498 4.043594 45 H 3.460849 4.470120 5.690271 6.118063 5.425902 46 H 3.333029 3.680994 4.777484 5.484427 5.256343 47 H 4.013248 4.746137 5.673352 5.998736 5.435551 48 H 2.670722 3.206765 3.962177 4.280394 3.887675 31 32 33 34 35 31 C 0.000000 32 H 6.439329 0.000000 33 H 2.994000 4.160189 0.000000 34 H 4.436748 4.953795 4.880512 0.000000 35 H 2.819291 7.126004 4.743044 3.509947 0.000000 36 H 7.837999 8.775904 8.548803 5.263640 5.209421 37 H 9.094841 8.332889 9.212035 5.639329 6.803557 38 H 10.992852 9.053564 10.826005 7.014417 8.929190 39 H 9.440722 7.361143 9.436596 5.011242 8.075694 40 H 7.137088 6.476452 7.538145 2.776281 5.624070 41 H 3.366585 5.174803 4.046687 3.163900 4.519905 42 H 3.386850 7.860190 4.626112 6.928836 6.059054 43 H 2.134958 7.939488 3.984717 6.557965 4.567219 44 H 2.809882 5.157849 2.720571 3.624593 2.575046 45 H 4.109263 4.588657 3.807008 2.528575 3.066349 46 H 4.263314 7.366518 6.151129 2.671085 3.060886 47 H 4.439916 8.572602 6.761822 3.919046 2.516843 48 H 3.085744 7.837784 5.633224 3.762595 2.474345 36 37 38 39 40 36 H 0.000000 37 H 2.338259 0.000000 38 H 4.727903 2.459886 0.000000 39 H 6.287881 4.955362 4.299531 0.000000 40 H 4.742976 4.295675 4.955475 2.474562 0.000000 41 H 8.228356 8.801334 10.084876 7.368938 5.484703 42 H 11.092434 12.211513 13.888559 11.603328 9.530861 43 H 9.706856 11.113037 13.084253 11.548928 9.251705 44 H 5.989968 6.998900 8.950015 8.253377 6.082957 45 H 4.825415 5.436148 7.239967 6.608361 4.563955 46 H 5.823851 6.904109 8.479659 6.379524 4.038225 47 H 5.396318 7.008779 8.906578 7.545475 5.146892 48 H 6.716046 8.127193 9.938984 8.087305 5.699832 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950667 2.521038 0.000000 44 H 4.460323 5.965952 4.524039 0.000000 45 H 4.538940 7.172929 6.080334 1.773372 0.000000 46 H 3.519607 6.445751 6.091406 4.761701 4.401846 47 H 4.914051 6.919868 6.017097 4.919051 4.847827 48 H 3.562742 5.182992 4.587466 4.429226 4.751774 46 47 48 46 H 0.000000 47 H 1.776676 0.000000 48 H 1.773575 1.772000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327660 0.0729494 0.0654664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5799344318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5374835219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000004 0.000008 -0.000017 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2740 2595. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1619 1403. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000002446 0.000000564 0.000000174 2 9 0.000000701 -0.000000008 0.000001764 3 9 -0.000000722 0.000000764 0.000000678 4 8 -0.000002620 -0.000000276 0.000004856 5 7 0.000002248 -0.000002548 0.000004291 6 7 -0.000000340 0.000002000 -0.000001601 7 7 0.000002430 0.000001655 0.000000410 8 7 0.000002237 -0.000001205 0.000000414 9 7 -0.000000248 -0.000002275 -0.000000865 10 6 -0.000003409 -0.000002959 0.000000363 11 6 0.000002290 0.000001559 0.000000568 12 6 0.000000750 -0.000000826 0.000001523 13 6 0.000000371 -0.000000522 -0.000000910 14 6 -0.000001291 -0.000000164 -0.000002038 15 6 -0.000000643 0.000002617 0.000000663 16 6 -0.000003736 0.000000355 0.000000073 17 6 -0.000001547 -0.000000446 0.000001043 18 6 -0.000001231 0.000001133 -0.000000858 19 6 0.000000300 -0.000000360 -0.000000052 20 6 0.000001387 -0.000001530 0.000000936 21 6 0.000000500 -0.000001768 0.000002112 22 6 -0.000002563 0.000000623 -0.000000828 23 6 -0.000000015 -0.000003389 -0.000005078 24 6 -0.000000948 -0.000001179 0.000000387 25 6 -0.000000108 0.000000247 0.000000176 26 6 -0.000000723 -0.000000282 0.000000065 27 6 0.000000862 0.000000764 -0.000001243 28 6 0.000000745 0.000002189 -0.000000334 29 6 -0.000000319 -0.000000149 0.000000809 30 6 0.000000993 0.000000541 0.000000969 31 6 -0.000000372 0.000002053 0.000000309 32 1 0.000000349 -0.000000542 -0.000000223 33 1 0.000000261 0.000000233 0.000000731 34 1 0.000000968 0.000000444 -0.000002208 35 1 0.000000242 0.000001225 -0.000000299 36 1 0.000000644 -0.000000440 -0.000001529 37 1 0.000001638 -0.000001583 -0.000001379 38 1 0.000000637 -0.000001569 -0.000000989 39 1 -0.000000316 -0.000001635 -0.000001115 40 1 -0.000000385 -0.000000233 -0.000000957 41 1 -0.000001452 0.000000847 -0.000000667 42 1 -0.000000511 0.000001287 0.000000047 43 1 0.000000118 0.000002162 0.000000516 44 1 0.000000391 0.000000957 -0.000000110 45 1 0.000000581 -0.000000340 -0.000000293 46 1 -0.000000057 -0.000000243 -0.000000756 47 1 0.000000133 0.000001201 -0.000000117 48 1 -0.000000663 0.000001053 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005078 RMS 0.000001416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003818 RMS 0.000000820 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 113 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= 4.15D-10 DEPred=-1.44D-11 R=-2.89D+01 Trust test=-2.89D+01 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 0 Eigenvalues --- 0.00000 0.00068 0.00285 0.00310 0.00382 Eigenvalues --- 0.00431 0.00630 0.00759 0.00849 0.01087 Eigenvalues --- 0.01332 0.01376 0.01649 0.01736 0.01822 Eigenvalues --- 0.01861 0.01945 0.01975 0.02029 0.02066 Eigenvalues --- 0.02107 0.02157 0.02181 0.02232 0.02299 Eigenvalues --- 0.02344 0.02355 0.02439 0.02527 0.02792 Eigenvalues --- 0.03004 0.03081 0.03386 0.03870 0.04125 Eigenvalues --- 0.04218 0.04487 0.04958 0.05135 0.05163 Eigenvalues --- 0.05347 0.05441 0.05775 0.06207 0.06528 Eigenvalues --- 0.07038 0.07536 0.08131 0.08445 0.10125 Eigenvalues --- 0.10898 0.12083 0.12363 0.12851 0.13451 Eigenvalues --- 0.13616 0.13937 0.14287 0.14892 0.14999 Eigenvalues --- 0.15446 0.15567 0.15640 0.15801 0.16249 Eigenvalues --- 0.16590 0.17271 0.18371 0.18601 0.19674 Eigenvalues --- 0.19812 0.20116 0.20337 0.20621 0.21278 Eigenvalues --- 0.21892 0.22176 0.22528 0.22988 0.23416 Eigenvalues --- 0.23869 0.24080 0.24848 0.25504 0.26597 Eigenvalues --- 0.27191 0.27810 0.29238 0.29706 0.29808 Eigenvalues --- 0.31295 0.31971 0.32417 0.33335 0.33624 Eigenvalues --- 0.33989 0.34243 0.34517 0.34590 0.34844 Eigenvalues --- 0.35126 0.35354 0.35430 0.35577 0.35628 Eigenvalues --- 0.35722 0.36050 0.36169 0.36279 0.36707 Eigenvalues --- 0.36867 0.37006 0.37356 0.38109 0.39836 Eigenvalues --- 0.40559 0.41485 0.42492 0.42987 0.43807 Eigenvalues --- 0.44944 0.45226 0.45370 0.46299 0.46532 Eigenvalues --- 0.47835 0.47916 0.49028 0.50014 0.50523 Eigenvalues --- 0.50749 0.50863 0.51837 0.53667 0.56277 Eigenvalues --- 0.58970 0.63812 1.27193 Eigenvalue 1 is 7.57D-07 Eigenvector: D44 D27 D66 D19 D13 1 -0.18631 -0.18305 0.18111 0.18087 -0.18001 D68 D18 D43 D64 D17 1 0.17633 0.17194 -0.16556 0.16036 0.15779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 211 210 209 208 207 RFO step: Lambda=-3.24743908D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01328 0.24076 0.35693 0.03324 0.35579 Iteration 1 RMS(Cart)= 0.00005330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27891 0.00000 -0.00001 0.00001 -0.00001 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00001 0.00001 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83773 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55478 0.00000 -0.00001 0.00000 -0.00001 2.55477 R8 2.54330 0.00000 0.00001 0.00000 0.00001 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49398 0.00000 0.00000 0.00000 0.00000 2.49398 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46041 0.00000 0.00001 -0.00001 0.00000 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00001 2.93602 R19 2.06136 0.00000 0.00000 0.00001 0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 -0.00001 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00001 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 -0.00001 2.04029 R31 2.78694 0.00000 0.00001 0.00000 0.00001 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00001 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61836 0.00000 -0.00001 0.00000 -0.00001 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64414 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64307 0.00000 -0.00001 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 -0.00001 2.04398 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86623 0.00000 0.00001 0.00000 0.00001 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00001 0.00001 2.10774 A5 2.26041 0.00000 0.00000 -0.00001 -0.00001 2.26040 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 -0.00001 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01090 0.00000 0.00000 0.00000 0.00001 2.01091 A10 2.12208 0.00000 0.00000 -0.00001 -0.00001 2.12207 A11 2.15018 0.00000 -0.00001 0.00001 0.00000 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14410 0.00000 0.00000 0.00000 -0.00001 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95481 0.00000 0.00001 0.00000 0.00001 1.95482 A16 1.90521 0.00000 -0.00001 0.00000 -0.00001 1.90520 A17 1.85636 0.00000 0.00000 0.00001 0.00000 1.85637 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91796 0.00000 0.00000 0.00000 -0.00001 1.91795 A20 1.89844 0.00000 0.00001 0.00000 0.00000 1.89844 A21 1.91616 0.00000 -0.00001 0.00000 0.00000 1.91616 A22 1.92926 0.00000 0.00000 0.00001 0.00001 1.92927 A23 1.86725 0.00000 0.00001 0.00000 0.00001 1.86726 A24 1.91641 0.00000 -0.00001 0.00000 0.00000 1.91640 A25 1.90704 0.00000 0.00001 0.00000 0.00001 1.90705 A26 1.92707 0.00000 0.00000 -0.00001 -0.00002 1.92705 A27 1.94248 0.00000 0.00000 0.00001 0.00001 1.94249 A28 1.92716 0.00000 0.00000 0.00000 -0.00001 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 -0.00001 -0.00001 1.91544 A31 1.90343 0.00000 0.00000 0.00000 0.00001 1.90344 A32 1.88933 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00001 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 -0.00001 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89977 0.00000 0.00000 0.00000 -0.00001 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00001 0.00001 1.89181 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14243 0.00000 0.00001 0.00000 0.00001 2.14244 A41 2.15626 0.00000 -0.00001 0.00000 0.00000 2.15626 A42 1.92611 0.00000 0.00000 0.00000 -0.00001 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00001 0.00001 2.24517 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11412 A49 2.09037 0.00000 0.00000 0.00001 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09898 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00001 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10086 0.00000 0.00001 0.00000 0.00000 2.10086 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09228 0.00000 -0.00001 0.00000 -0.00001 2.09227 A58 2.09472 0.00000 0.00001 0.00000 0.00001 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09344 A66 2.09805 0.00000 0.00001 0.00000 0.00001 2.09806 A67 2.14013 0.00000 -0.00001 0.00000 -0.00001 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08115 A79 2.11964 0.00000 -0.00001 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 -0.00001 0.00000 0.00000 2.08474 A82 2.05101 0.00000 0.00001 0.00000 0.00000 2.05101 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14026 0.00000 -0.00001 -0.00001 -0.00002 3.14023 A85 3.14358 0.00000 0.00000 -0.00001 -0.00001 3.14357 D1 -0.00050 0.00000 -0.00001 -0.00001 -0.00001 -0.00051 D2 3.12893 0.00000 0.00000 0.00002 0.00002 3.12895 D3 0.00834 0.00000 0.00001 0.00001 0.00002 0.00836 D4 -3.11074 0.00000 0.00001 0.00001 0.00002 -3.11071 D5 1.21918 0.00000 0.00002 0.00002 0.00003 1.21921 D6 -0.89760 0.00000 0.00003 0.00001 0.00003 -0.89757 D7 -2.99649 0.00000 0.00003 0.00002 0.00004 -2.99645 D8 0.00641 0.00000 0.00000 0.00000 -0.00001 0.00641 D9 3.08281 0.00000 0.00001 0.00000 0.00002 3.08282 D10 -0.00809 0.00000 0.00000 0.00000 0.00001 -0.00808 D11 3.13787 0.00000 0.00000 -0.00002 -0.00002 3.13786 D12 -3.07705 0.00000 -0.00002 0.00000 -0.00002 -3.07707 D13 0.06891 0.00000 -0.00002 -0.00003 -0.00004 0.06887 D14 -1.60381 0.00000 0.00000 0.00002 0.00001 -1.60380 D15 2.53733 0.00000 -0.00001 0.00002 0.00001 2.53734 D16 0.49183 0.00000 -0.00001 0.00002 0.00001 0.49184 D17 1.45814 0.00000 0.00002 0.00002 0.00004 1.45818 D18 -0.68391 0.00000 0.00002 0.00002 0.00004 -0.68387 D19 -2.72941 0.00000 0.00001 0.00003 0.00004 -2.72937 D20 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D21 3.13185 0.00000 0.00001 0.00000 0.00001 3.13185 D22 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D23 -3.13635 0.00000 -0.00001 0.00000 0.00000 -3.13635 D24 0.00578 0.00000 0.00000 0.00000 0.00000 0.00578 D25 -3.14038 0.00000 0.00000 0.00002 0.00002 -3.14036 D26 -0.00752 0.00000 0.00000 0.00000 0.00000 -0.00752 D27 -3.13684 0.00000 -0.00001 -0.00002 -0.00003 -3.13687 D28 0.01436 0.00000 0.00001 0.00001 0.00002 0.01438 D29 -3.13852 0.00000 0.00000 0.00000 0.00000 -3.13851 D30 0.92971 0.00000 -0.00002 0.00000 -0.00002 0.92970 D31 3.05420 0.00000 -0.00002 0.00001 -0.00001 3.05419 D32 -1.11304 0.00000 -0.00003 0.00000 -0.00003 -1.11307 D33 3.05822 0.00000 -0.00002 0.00000 -0.00002 3.05820 D34 -1.10048 0.00000 -0.00003 0.00001 -0.00002 -1.10049 D35 1.01546 0.00000 -0.00003 -0.00001 -0.00004 1.01543 D36 -1.12959 0.00000 -0.00002 0.00000 -0.00002 -1.12961 D37 0.99490 0.00000 -0.00002 0.00000 -0.00002 0.99489 D38 3.11084 0.00000 -0.00003 -0.00001 -0.00004 3.11081 D39 -1.03086 0.00000 -0.00003 -0.00001 -0.00004 -1.03090 D40 1.10095 0.00000 -0.00003 -0.00001 -0.00004 1.10090 D41 -3.11959 0.00000 -0.00003 -0.00002 -0.00004 -3.11964 D42 3.13569 0.00000 -0.00002 -0.00002 -0.00003 3.13565 D43 -1.01569 0.00000 -0.00002 -0.00002 -0.00004 -1.01573 D44 1.04695 0.00000 -0.00002 -0.00002 -0.00004 1.04691 D45 1.03183 0.00000 -0.00002 -0.00001 -0.00003 1.03180 D46 -3.11955 0.00000 -0.00002 -0.00001 -0.00004 -3.11959 D47 -1.05691 0.00000 -0.00002 -0.00002 -0.00004 -1.05694 D48 -0.03451 0.00000 0.00002 0.00000 0.00002 -0.03449 D49 -3.14060 0.00000 0.00002 -0.00001 0.00000 -3.14060 D50 2.03893 0.00000 0.00002 0.00000 0.00002 2.03896 D51 -1.06717 0.00000 0.00002 -0.00001 0.00001 -1.06716 D52 -2.13480 0.00000 0.00002 0.00000 0.00001 -2.13478 D53 1.04229 0.00000 0.00001 -0.00002 0.00000 1.04229 D54 1.00285 0.00000 -0.00006 -0.00001 -0.00006 1.00279 D55 3.10068 0.00000 -0.00006 -0.00001 -0.00007 3.10061 D56 -1.08973 0.00000 -0.00006 0.00000 -0.00006 -1.08979 D57 -1.13572 0.00000 -0.00005 0.00000 -0.00005 -1.13578 D58 0.96211 0.00000 -0.00005 -0.00001 -0.00006 0.96205 D59 3.05488 0.00000 -0.00005 0.00000 -0.00005 3.05483 D60 3.08050 0.00000 -0.00006 0.00000 -0.00006 3.08044 D61 -1.10485 0.00000 -0.00006 -0.00001 -0.00007 -1.10492 D62 0.98792 0.00000 -0.00006 0.00000 -0.00006 0.98786 D63 2.36428 0.00000 0.00001 -0.00001 0.00000 2.36428 D64 -0.79068 0.00000 0.00001 0.00002 0.00003 -0.79065 D65 -1.77127 0.00000 0.00000 0.00000 0.00000 -1.77127 D66 1.35695 0.00000 0.00001 0.00002 0.00003 1.35699 D67 0.30439 0.00000 0.00001 0.00000 0.00001 0.30440 D68 -2.85056 0.00000 0.00002 0.00002 0.00004 -2.85053 D69 -0.01444 0.00000 -0.00001 -0.00002 -0.00003 -0.01446 D70 3.13941 0.00000 -0.00001 -0.00001 -0.00001 3.13940 D71 3.10245 0.00000 -0.00002 -0.00001 -0.00003 3.10242 D72 -0.02689 0.00000 -0.00001 0.00000 -0.00001 -0.02691 D73 2.83034 0.00000 -0.00001 0.00001 0.00001 2.83034 D74 -0.31032 0.00000 0.00000 0.00002 0.00001 -0.31030 D75 -0.32407 0.00000 -0.00001 0.00000 -0.00001 -0.32408 D76 2.81846 0.00000 -0.00001 0.00000 0.00000 2.81846 D77 3.12987 0.00000 0.00001 0.00000 0.00001 3.12988 D78 -0.03200 0.00000 0.00000 0.00000 0.00000 -0.03199 D79 -0.01265 0.00000 0.00001 -0.00001 0.00000 -0.01265 D80 3.10866 0.00000 0.00000 0.00000 -0.00001 3.10866 D81 -3.13349 0.00000 0.00000 0.00000 0.00000 -3.13349 D82 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D83 0.00902 0.00000 0.00001 0.00000 0.00001 0.00903 D84 -3.13789 0.00000 0.00000 0.00000 0.00001 -3.13788 D85 0.00729 0.00000 -0.00001 0.00001 -0.00001 0.00729 D86 3.13879 0.00000 -0.00002 0.00000 -0.00001 3.13878 D87 -3.11427 0.00000 0.00000 0.00000 0.00000 -3.11427 D88 0.01723 0.00000 -0.00001 0.00000 -0.00001 0.01722 D89 3.13987 0.00000 -0.00002 -0.00001 -0.00003 3.13984 D90 0.00180 0.00000 0.00001 0.00000 0.00001 0.00181 D91 0.00833 0.00000 -0.00002 0.00000 -0.00003 0.00830 D92 -3.12974 0.00000 0.00001 0.00001 0.00002 -3.12972 D93 3.13975 0.00000 0.00004 0.00000 0.00004 3.13979 D94 0.00051 0.00000 0.00003 0.00000 0.00003 0.00055 D95 -0.00537 0.00000 0.00001 -0.00001 -0.00001 -0.00538 D96 3.13858 0.00000 0.00000 -0.00001 -0.00001 3.13857 D97 -0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00011 D98 -3.13636 0.00000 -0.00001 0.00001 0.00000 -3.13636 D99 3.13911 0.00000 -0.00001 0.00001 0.00000 3.13911 D100 0.00287 0.00000 -0.00001 0.00001 0.00000 0.00287 D101 -3.10714 0.00000 -0.00001 0.00000 -0.00001 -3.10716 D102 0.02516 0.00000 0.00000 -0.00001 -0.00001 0.02515 D103 0.00086 0.00000 -0.00001 0.00001 0.00000 0.00086 D104 3.13316 0.00000 0.00000 0.00000 0.00001 3.13317 D105 -0.02555 0.00000 0.00000 0.00001 0.00001 -0.02553 D106 3.10526 0.00000 0.00002 -0.00001 0.00001 3.10528 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00186 0.00000 0.00001 -0.00002 0.00000 -0.00186 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00074 0.00000 -0.00001 0.00000 -0.00001 0.00073 D111 0.00825 0.00000 -0.00001 0.00001 0.00000 0.00825 D112 -3.13149 0.00000 -0.00002 0.00001 -0.00001 -3.13150 D113 -3.14111 0.00000 0.00001 0.00000 0.00001 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 -0.00138 0.00000 0.00002 0.00000 0.00002 -0.00136 D116 3.13886 0.00000 0.00001 0.00000 0.00001 3.13887 D117 0.00040 0.00000 -0.00001 -0.00001 -0.00002 0.00038 D118 3.14132 0.00000 -0.00002 -0.00001 -0.00002 3.14130 D119 -3.13982 0.00000 -0.00001 0.00000 -0.00001 -3.13983 D120 0.00110 0.00000 -0.00001 -0.00001 -0.00002 0.00108 D121 3.13225 0.00000 0.00001 0.00000 0.00001 3.13226 D122 0.00124 0.00000 0.00000 0.00002 0.00001 0.00125 D123 -0.00869 0.00000 0.00001 0.00000 0.00002 -0.00867 D124 -3.13969 0.00000 0.00000 0.00002 0.00002 -3.13968 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.021797D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989288 7.925900 6.668444 2 9 0 -2.028057 10.802607 2.837276 3 9 0 2.391037 9.503363 -0.018431 4 8 0 1.075309 8.397787 4.446926 5 7 0 1.120161 11.156038 5.091860 6 7 0 2.129797 10.893221 5.951666 7 7 0 2.734169 12.507212 4.485919 8 7 0 -0.506313 7.357935 6.483801 9 7 0 3.780767 4.283930 11.991881 10 6 0 3.069078 11.727997 5.548361 11 6 0 1.502074 12.113195 4.226218 12 6 0 -0.106715 10.393192 5.136847 13 6 0 -0.065833 9.168222 4.182026 14 6 0 -1.361375 8.310776 4.364321 15 6 0 -1.360493 7.093240 3.428855 16 6 0 -1.492529 7.854217 5.793680 17 6 0 -2.206023 7.240171 8.036223 18 6 0 -0.887195 7.011796 7.763655 19 6 0 2.993720 4.748844 11.278675 20 6 0 0.112512 6.436677 8.682799 21 6 0 -0.104907 6.412622 10.065303 22 6 0 0.834167 5.857649 10.919679 23 6 0 2.016736 5.323070 10.396631 24 6 0 2.249656 5.351328 9.017803 25 6 0 1.301615 5.905098 8.171586 26 6 0 0.050726 9.656779 2.740821 27 6 0 1.176464 9.341423 1.982421 28 6 0 1.295302 9.822017 0.688315 29 6 0 0.327044 10.619294 0.100342 30 6 0 -0.801629 10.940774 0.845920 31 6 0 -0.918369 10.458457 2.138013 32 1 0 4.028797 11.781380 6.041978 33 1 0 0.858201 12.485137 3.442133 34 1 0 0.938889 7.978432 5.313674 35 1 0 -2.220433 8.942586 4.126748 36 1 0 -2.753934 7.027345 8.941869 37 1 0 -1.006052 6.846918 10.484556 38 1 0 0.661369 5.844266 11.989696 39 1 0 3.168036 4.938919 8.615838 40 1 0 1.476382 5.924386 7.102360 41 1 0 1.956662 8.728652 2.413381 42 1 0 0.456219 10.978438 -0.913360 43 1 0 -1.590924 11.560776 0.437831 44 1 0 -0.943678 11.046096 4.885630 45 1 0 -0.221448 10.056418 6.167731 46 1 0 -0.473988 6.482393 3.610588 47 1 0 -2.250606 6.482319 3.596835 48 1 0 -1.354465 7.413716 2.384637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886435 0.000000 3 F 8.726430 5.419547 0.000000 4 O 4.656046 4.243231 4.784648 0.000000 5 N 5.459576 3.888359 5.519196 2.833002 0.000000 6 N 5.960184 5.195708 6.135308 3.098932 1.351926 7 N 7.649169 5.320009 5.424943 4.431784 2.190402 8 N 2.553790 5.242004 7.434817 2.780589 4.359874 9 N 9.350753 12.650786 13.168957 9.009421 10.095295 10 C 7.239774 5.846975 6.033068 4.034672 2.081781 11 C 6.608346 4.013555 5.061474 3.746345 1.345862 12 C 4.091765 3.024434 5.797193 2.419672 1.445401 13 C 4.033885 2.886155 4.877742 1.402122 2.487125 14 C 2.847317 2.997591 5.891636 2.439636 3.844847 15 C 3.720381 3.815102 5.636173 2.944731 5.042375 16 C 1.735119 4.209527 7.182089 2.950086 4.268573 17 C 1.718880 6.304893 9.546332 4.999027 5.921722 18 C 2.540447 6.319891 8.804293 4.095496 5.323787 19 C 8.194162 11.537915 12.271645 7.979215 9.101595 20 C 3.987051 7.603520 9.503033 4.766083 6.015194 21 C 4.706200 8.672649 10.838086 6.074533 6.981112 22 C 6.080253 9.897988 11.634316 6.957512 7.881509 23 C 6.762720 10.174946 11.228912 6.763073 7.935235 24 C 6.292412 9.285159 9.945497 5.617198 7.098130 25 C 4.975432 7.970393 9.011699 4.487516 6.090156 26 C 5.259643 2.375619 3.621334 2.354915 2.986445 27 C 6.427753 3.624195 2.346235 2.640922 3.600640 28 C 7.597033 4.077291 1.342262 4.025417 4.604507 29 C 7.835329 3.615371 2.349357 4.938399 5.082556 30 C 6.912098 2.342801 3.606434 4.791339 4.665578 31 C 5.588144 1.356029 4.063819 3.681330 3.656150 32 H 8.031855 6.921964 6.678335 4.766129 3.123130 33 H 6.782248 3.395180 4.818305 4.214639 2.134649 34 H 4.155567 4.786573 5.732843 0.972482 3.190492 35 H 2.843415 2.271436 6.225965 3.355777 4.121939 36 H 2.455861 7.214260 10.624893 6.061825 6.846698 37 H 4.433976 8.670228 11.353838 6.571927 7.222912 38 H 6.780577 10.751044 12.671852 7.974032 8.718116 39 H 7.115268 9.735194 9.797371 5.807160 7.434029 40 H 4.912896 7.366754 8.021928 3.651013 5.615975 41 H 6.573613 4.512090 2.588932 2.240884 3.710281 42 H 8.869794 4.502201 2.592347 5.981279 6.044421 43 H 7.347672 2.554064 4.505234 5.760742 5.401276 44 H 4.135041 2.330433 6.127818 3.358915 2.077029 45 H 3.528563 3.861679 6.737919 2.719155 2.041219 46 H 4.214372 4.655899 5.523080 2.601637 5.155427 47 H 3.473378 4.392191 6.613751 3.931079 5.953218 48 H 4.613673 3.484708 4.916314 3.335451 5.240019 6 7 8 9 10 6 N 0.000000 7 N 2.262443 0.000000 8 N 4.441902 6.403695 0.000000 9 N 9.104539 11.182898 7.626763 0.000000 10 C 1.319756 1.359457 5.723278 9.871149 0.000000 11 C 2.204438 1.319376 5.634075 11.260345 2.086132 12 C 2.432272 3.600474 3.344659 9.971314 3.469397 13 C 3.305758 4.368205 2.961305 9.982309 4.271649 14 C 4.623524 5.865010 2.476132 10.041753 5.719114 15 C 5.743392 6.869842 3.183140 10.375462 6.752361 16 C 4.730936 6.420715 1.301993 8.886637 5.989542 17 C 6.040653 8.046855 2.304973 7.760687 7.359126 18 C 5.239370 7.352375 1.379461 6.863601 6.542337 19 C 8.177820 10.315094 6.484474 1.159419 9.030545 20 C 5.602616 7.831876 2.463179 5.388919 6.823786 21 C 6.480099 8.736928 3.725843 4.831304 7.663561 22 C 7.191439 9.445632 4.870807 3.508370 8.264797 23 C 7.127207 9.330762 5.081013 2.595466 8.101619 24 C 6.334678 8.484067 4.247706 3.511237 7.305504 25 C 5.522255 7.695729 2.868441 4.834154 6.626567 26 C 4.020056 4.286164 4.427739 11.329732 4.613315 27 C 4.367131 4.326218 5.198883 11.513033 4.689739 28 C 5.435690 4.868511 6.550204 12.830376 5.513537 29 C 6.128862 5.347127 7.216612 13.909484 6.199104 30 C 5.887628 5.310856 6.686527 13.767512 6.141258 31 C 4.901457 4.801155 5.354334 12.542144 5.398327 32 H 2.098376 2.150398 6.350535 9.574687 1.080540 33 H 3.232477 2.146912 6.115705 12.202434 3.146019 34 H 3.212677 4.941463 1.960311 8.143959 4.318799 35 H 5.104881 6.114217 3.317383 10.935164 6.144789 36 H 6.909206 8.944479 3.347117 7.715648 8.217025 37 H 6.837631 9.056038 4.064102 5.635120 8.049698 38 H 8.006624 10.246854 5.828341 3.487879 9.050202 39 H 6.605261 8.632701 4.888565 3.493153 7.450557 40 H 5.142020 7.194538 2.523639 5.648779 6.215585 41 H 4.151482 4.379206 4.951103 10.715903 4.479023 42 H 7.066591 6.056271 8.291712 14.913561 7.010186 43 H 6.685191 5.999099 7.442715 14.673229 6.918172 44 H 3.256694 3.977586 4.043263 10.887887 4.123884 45 H 2.505050 4.191725 2.731823 9.124696 3.742374 46 H 5.631674 6.881636 3.003826 9.653096 6.620019 47 H 6.647497 7.870056 3.484800 10.568216 7.721699 48 H 6.080357 6.861196 4.186361 11.334254 6.941895 11 12 13 14 15 11 C 0.000000 12 C 2.525047 0.000000 13 C 3.336638 1.553675 0.000000 14 C 4.762017 2.550965 1.564249 0.000000 15 C 5.833526 3.921591 2.559094 1.535412 0.000000 16 C 5.437231 2.966193 2.521805 1.506225 2.487753 17 C 7.211969 4.770222 4.811718 3.916949 4.686614 18 C 6.651792 4.352368 4.260620 3.669832 4.361323 19 C 10.305136 8.899068 8.902482 8.914174 9.277663 20 C 7.349480 5.317503 5.267837 4.932934 5.495884 21 C 8.317081 6.335189 6.496754 6.138640 6.788386 22 C 9.185880 7.409288 7.560811 7.335595 7.902890 23 C 9.189379 7.607924 7.598921 7.531718 7.942864 24 C 8.321119 6.784887 6.581406 6.591872 6.877774 25 C 7.358436 5.597858 5.332399 5.232023 5.567046 26 C 3.216644 2.511580 1.526219 2.538012 3.006104 27 C 3.580973 3.564151 2.532106 3.629919 3.685465 28 C 4.220072 4.699077 3.806067 4.780669 4.691484 29 C 4.542608 5.060202 4.349724 5.134348 5.134182 30 C 4.255353 4.381188 3.848758 4.428245 4.667697 31 C 3.599624 3.107417 2.563106 3.124938 3.631312 32 H 3.129124 4.455198 5.201347 6.626732 7.606018 33 H 1.080602 2.859957 3.521819 4.816871 5.830552 34 H 4.312309 2.637351 1.925018 2.510565 3.102139 35 H 4.890779 2.755424 2.167088 1.092523 2.155604 36 H 8.137373 5.728427 5.870720 4.953823 5.686769 37 H 8.555184 6.479418 6.781914 6.302889 7.068891 38 H 10.013883 8.261006 8.516878 8.265682 8.884586 39 H 8.574057 7.250964 6.928464 7.068266 7.214810 40 H 6.824530 5.132218 4.629174 4.609184 4.786306 41 H 3.866285 3.800721 2.722464 3.871712 3.835267 42 H 5.366260 6.104458 5.432529 6.186597 6.103280 43 H 4.921756 5.064275 4.697788 5.102207 5.381282 44 H 2.748677 1.090826 2.189083 2.815708 4.233320 45 H 3.312150 1.090552 2.180856 2.756626 4.192766 46 H 5.999146 4.214107 2.776114 2.167615 1.091812 47 H 6.795991 4.718350 3.511375 2.173251 1.092585 48 H 5.799685 4.243679 2.823025 2.173457 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432103 0.000000 18 C 2.226411 1.365927 0.000000 19 C 7.736598 6.614947 5.704193 0.000000 20 C 3.596190 2.537571 1.474788 4.229505 0.000000 21 C 4.717039 3.035901 2.503711 3.720472 1.399703 22 C 5.972911 4.412306 3.775663 2.453975 2.420680 23 C 6.317342 5.203700 4.268158 1.436048 2.793459 24 C 5.537452 4.938047 3.764289 2.455231 2.420247 25 C 4.154605 3.755565 2.486378 3.722115 1.399243 26 C 3.866628 6.242932 5.753651 10.278326 6.758696 27 C 4.884773 7.246034 6.565708 10.526848 7.380014 28 C 6.140764 8.539143 7.919664 11.864966 8.761922 29 C 6.585635 8.989611 8.556564 12.904590 9.549810 30 C 5.872351 8.207756 7.956083 12.711689 9.085110 31 C 4.525000 6.841367 6.597598 11.465418 7.750590 32 H 6.780067 7.966968 7.062583 8.828983 7.132817 33 H 5.700976 7.616089 7.188840 11.217043 8.037692 34 H 2.481457 4.224663 3.204899 7.087581 3.796170 35 H 2.119683 4.264085 4.328114 9.794127 5.699106 36 H 3.490838 1.079674 2.207520 6.609671 2.938114 37 H 4.822409 2.754798 2.728481 4.585925 2.160049 38 H 6.860743 5.079413 4.649795 2.673081 3.404080 39 H 6.179354 5.874711 4.633351 2.675296 3.403527 40 H 3.775093 4.020385 2.684449 4.596283 2.149505 41 H 4.907950 7.152613 6.297662 9.772809 6.925290 42 H 7.651324 10.057694 9.634812 13.924527 10.622240 43 H 6.514091 8.762508 8.651945 13.599458 9.855840 44 H 3.363612 5.099492 4.955986 9.799465 6.064716 45 H 2.570068 3.919317 3.501416 8.039240 4.420364 46 H 2.772222 4.812527 4.207015 8.592423 5.106211 47 H 2.698687 4.503831 4.416065 9.461424 5.608336 48 H 3.440156 5.718015 5.414215 10.252422 6.540143 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407959 1.399221 0.000000 24 C 2.787036 2.424273 1.398649 0.000000 25 C 2.412893 2.787969 2.408523 1.386191 0.000000 26 C 8.012292 9.052121 9.014303 7.922923 6.718113 27 C 8.692110 9.598356 9.362273 8.158995 7.080237 28 C 10.075339 10.982243 10.724383 9.501485 8.446398 29 C 10.825115 11.831673 11.701223 10.534183 9.397787 30 C 10.294980 11.401518 11.433191 10.360112 9.134936 31 C 8.937138 10.067595 10.158337 9.135133 7.878160 32 H 7.880242 8.311932 8.044946 7.305234 6.819343 33 H 9.037112 9.991890 10.049997 9.160539 8.115494 34 H 5.110700 5.994662 5.835165 4.726559 3.549358 35 H 6.792835 8.061721 8.388441 7.536661 6.163755 36 H 2.942334 4.260797 5.270690 5.277377 4.277879 37 H 1.084642 2.134102 3.386308 3.871406 3.400321 38 H 2.147905 1.083962 2.155578 3.405553 3.871896 39 H 3.871034 3.405685 2.155061 1.084011 2.148113 40 H 3.393800 3.871539 3.392018 2.143658 1.083586 41 H 8.256269 9.047638 8.679509 7.423648 6.446585 42 H 11.903469 12.899075 12.741048 11.554600 10.439814 43 H 11.018165 12.176858 12.292351 11.266021 10.008219 44 H 7.000117 8.154169 8.478692 7.726747 6.501439 45 H 5.336843 6.428452 6.730352 6.030517 4.854751 46 H 6.465635 7.451468 7.321073 6.159181 4.928360 47 H 6.815421 7.970576 8.111183 7.135712 5.820636 48 H 7.845777 8.947536 8.940237 7.825728 6.543658 26 27 28 29 30 26 C 0.000000 27 C 1.393523 0.000000 28 C 2.406045 1.385569 0.000000 29 C 2.823989 2.428310 1.385239 0.000000 30 C 2.442499 2.786110 2.381927 1.390373 0.000000 31 C 1.394708 2.379138 2.721584 2.393538 1.384111 32 H 5.588972 5.528941 6.322404 7.096228 7.144134 33 H 3.023817 3.480659 3.855746 3.864074 3.446798 34 H 3.197695 3.607137 4.991972 5.875997 5.636107 35 H 2.754820 4.036846 4.995659 5.051033 4.095070 36 H 7.296097 8.320872 9.608728 10.028315 9.201675 37 H 8.305271 9.125362 10.493511 11.128336 10.474004 38 H 10.022466 10.613246 11.997732 12.816762 12.340928 39 H 8.154242 8.206743 9.497232 10.623162 10.590191 40 H 5.914919 6.162781 7.507615 8.508313 8.336458 41 H 2.145047 1.081630 2.146787 3.402988 3.867633 42 H 3.906948 3.403544 2.146330 1.083172 2.163022 43 H 3.409396 3.869073 3.378805 2.163074 1.083479 44 H 2.742125 3.978635 4.912112 4.969494 4.043578 45 H 3.460853 4.470145 5.690296 6.118078 5.425898 46 H 3.332949 3.680894 4.777359 5.484289 5.256225 47 H 4.013238 4.746116 5.673318 5.998691 5.435521 48 H 2.670723 3.206780 3.962157 4.280327 3.887598 31 32 33 34 35 31 C 0.000000 32 H 6.439372 0.000000 33 H 2.994054 4.160185 0.000000 34 H 4.436750 4.953824 4.880530 0.000000 35 H 2.819273 7.125990 4.743032 3.509944 0.000000 36 H 7.838002 8.775856 8.548807 5.263583 5.209430 37 H 9.094816 8.332774 9.211985 5.639250 6.803549 38 H 10.992815 9.053411 10.825929 7.014339 8.929184 39 H 9.440669 7.361042 9.436524 5.011190 8.075698 40 H 7.137042 6.476388 7.538094 2.776220 5.624077 41 H 3.366579 5.174902 4.046743 3.163920 4.519902 42 H 3.386850 7.860327 4.626235 6.928850 6.059030 43 H 2.134961 7.939546 3.984782 6.557972 4.567199 44 H 2.809867 5.157838 2.720531 3.624617 2.575027 45 H 4.109253 4.588670 3.806994 2.528601 3.066297 46 H 4.263220 7.366545 6.151101 2.671115 3.060889 47 H 4.439898 8.572611 6.761837 3.919026 2.516869 48 H 3.085686 7.837866 5.633250 3.762663 2.474327 36 37 38 39 40 36 H 0.000000 37 H 2.338275 0.000000 38 H 4.727919 2.459888 0.000000 39 H 6.287889 4.955358 4.299529 0.000000 40 H 4.742983 4.295671 4.955473 2.474562 0.000000 41 H 8.228323 8.801276 10.084804 7.368852 5.484624 42 H 11.092418 12.211477 13.888508 11.603248 9.530789 43 H 9.706866 11.113020 13.084223 11.548875 9.251660 44 H 5.990030 6.998926 8.950026 8.253379 6.082968 45 H 4.825412 5.436126 7.239949 6.608376 4.563972 46 H 5.823889 6.904158 8.479722 6.379591 4.038290 47 H 5.396275 7.008748 8.906561 7.545473 5.146886 48 H 6.716032 8.127198 9.939010 8.087367 5.699887 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950666 2.521037 0.000000 44 H 4.460329 5.965951 4.524018 0.000000 45 H 4.538972 7.172949 6.080322 1.773376 0.000000 46 H 3.519523 6.445604 6.091298 4.761694 4.401865 47 H 4.914028 6.919815 6.017077 4.919056 4.847800 48 H 3.562786 5.182915 4.587382 4.429210 4.751779 46 47 48 46 H 0.000000 47 H 1.776671 0.000000 48 H 1.773572 1.772002 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327624 0.0729500 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5811483905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5386975981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000035 -0.000018 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 6.11D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3606 3440. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2715 2648. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000121 -0.000000548 -0.000000229 2 9 0.000001975 0.000000409 -0.000000182 3 9 0.000000594 0.000000420 0.000000068 4 8 -0.000000835 0.000000516 -0.000000867 5 7 0.000000688 0.000001066 -0.000000463 6 7 0.000000035 0.000002382 -0.000002178 7 7 0.000002751 0.000000993 0.000000871 8 7 0.000002679 -0.000000598 0.000002691 9 7 0.000000711 -0.000003229 -0.000000937 10 6 0.000000301 -0.000003373 0.000003253 11 6 -0.000001136 -0.000002774 0.000000657 12 6 -0.000001457 -0.000000491 0.000000508 13 6 -0.000000446 0.000000933 -0.000000918 14 6 -0.000001685 -0.000000379 0.000001146 15 6 -0.000000605 0.000002208 0.000000666 16 6 -0.000003317 0.000003288 -0.000000284 17 6 -0.000000415 0.000001767 -0.000001566 18 6 0.000000868 -0.000003308 -0.000000816 19 6 -0.000001930 0.000000244 -0.000001785 20 6 0.000000704 -0.000000784 -0.000000250 21 6 -0.000000841 -0.000001183 0.000000809 22 6 -0.000001454 -0.000000566 0.000000700 23 6 0.000002302 -0.000001834 -0.000001683 24 6 -0.000000435 -0.000001624 -0.000000914 25 6 -0.000000453 -0.000000454 -0.000000714 26 6 -0.000001433 0.000000923 0.000001390 27 6 0.000000541 0.000001055 -0.000000441 28 6 -0.000002409 0.000002882 -0.000001705 29 6 0.000000480 0.000000877 0.000000735 30 6 0.000001397 0.000000303 -0.000000089 31 6 -0.000001317 0.000002983 0.000002387 32 1 0.000000680 -0.000000139 -0.000000250 33 1 0.000000209 0.000000886 0.000001372 34 1 -0.000000383 0.000000221 -0.000000345 35 1 0.000001324 -0.000000725 0.000000475 36 1 0.000000266 -0.000000219 0.000000696 37 1 0.000000425 -0.000000965 -0.000000523 38 1 0.000000183 -0.000001706 -0.000001319 39 1 -0.000000617 -0.000001492 -0.000001037 40 1 -0.000000504 -0.000000229 -0.000000619 41 1 0.000000913 -0.000000625 0.000000426 42 1 -0.000000355 0.000001237 0.000001227 43 1 0.000000206 0.000000994 0.000000774 44 1 0.000002038 -0.000000976 0.000000894 45 1 0.000000688 -0.000000050 0.000000094 46 1 0.000000748 -0.000000315 -0.000000214 47 1 -0.000000561 0.000001032 -0.000000997 48 1 -0.000001001 0.000000964 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 RMS 0.000001315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003788 RMS 0.000000690 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 55 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 DE= -1.41D-10 DEPred=-5.02D-10 R= 2.81D-01 Trust test= 2.81D-01 RLast= 2.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 0 Eigenvalues --- 0.00002 0.00287 0.00320 0.00378 0.00426 Eigenvalues --- 0.00629 0.00695 0.00868 0.01025 0.01220 Eigenvalues --- 0.01390 0.01495 0.01636 0.01838 0.01877 Eigenvalues --- 0.01912 0.01948 0.02048 0.02074 0.02083 Eigenvalues --- 0.02129 0.02166 0.02213 0.02273 0.02335 Eigenvalues --- 0.02389 0.02410 0.02477 0.02604 0.02830 Eigenvalues --- 0.03025 0.03354 0.03494 0.04094 0.04271 Eigenvalues --- 0.04326 0.04613 0.05062 0.05147 0.05229 Eigenvalues --- 0.05361 0.05425 0.05932 0.06385 0.06814 Eigenvalues --- 0.07018 0.07594 0.08351 0.08435 0.10848 Eigenvalues --- 0.11001 0.12541 0.12795 0.13217 0.13634 Eigenvalues --- 0.13775 0.13988 0.14454 0.14954 0.15364 Eigenvalues --- 0.15517 0.15608 0.15702 0.15904 0.16485 Eigenvalues --- 0.16723 0.17185 0.17568 0.18703 0.19242 Eigenvalues --- 0.19915 0.20009 0.20412 0.21005 0.21313 Eigenvalues --- 0.21837 0.22123 0.22566 0.22765 0.23351 Eigenvalues --- 0.23550 0.24073 0.24946 0.25728 0.26077 Eigenvalues --- 0.26953 0.27166 0.27765 0.29560 0.30091 Eigenvalues --- 0.30488 0.32029 0.32363 0.33296 0.33555 Eigenvalues --- 0.33754 0.34421 0.34544 0.34637 0.34702 Eigenvalues --- 0.34921 0.35355 0.35492 0.35611 0.35630 Eigenvalues --- 0.35695 0.35752 0.36201 0.36258 0.36564 Eigenvalues --- 0.36920 0.37048 0.37627 0.37801 0.39689 Eigenvalues --- 0.40672 0.41516 0.42376 0.42991 0.43349 Eigenvalues --- 0.43778 0.45383 0.45439 0.46582 0.46710 Eigenvalues --- 0.47563 0.47922 0.48775 0.49176 0.50710 Eigenvalues --- 0.51179 0.51769 0.52043 0.53206 0.55321 Eigenvalues --- 0.59833 0.63206 1.26994 Eigenvalue 1 is 1.56D-05 Eigenvector: D55 D56 D54 D58 D61 1 0.29377 0.28429 0.28003 0.27480 0.26542 D59 D57 D62 D60 D63 1 0.26531 0.26106 0.25593 0.25167 -0.15670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 212 211 210 209 208 RFO step: Lambda=-2.31632400D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03171 0.02400 0.57526 0.34912 0.01991 Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 -0.00001 0.00000 -0.00001 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49398 0.00000 0.00000 0.00000 -0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46041 0.00000 0.00001 0.00000 0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 -0.00001 0.00000 -0.00001 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64414 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10774 0.00000 -0.00001 0.00000 -0.00001 2.10773 A5 2.26040 0.00000 0.00001 0.00000 0.00001 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12207 0.00000 0.00001 0.00000 0.00001 2.12208 A11 2.15018 0.00000 -0.00001 0.00000 -0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85637 0.00000 -0.00001 0.00000 -0.00001 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92927 0.00000 -0.00001 0.00000 -0.00001 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90704 A26 1.92705 0.00000 0.00001 0.00000 0.00001 1.92707 A27 1.94249 0.00000 -0.00001 0.00000 -0.00001 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00001 0.00000 0.00001 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89181 0.00000 -0.00001 0.00000 -0.00001 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15626 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24517 0.00000 -0.00001 0.00000 -0.00001 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11412 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 -0.00001 0.00000 -0.00001 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10086 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 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-0.00002 -3.13969 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.427774D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989290 7.925905 6.668447 2 9 0 -2.028056 10.802615 2.837274 3 9 0 2.391048 9.503392 -0.018426 4 8 0 1.075304 8.397786 4.446910 5 7 0 1.120150 11.156032 5.091850 6 7 0 2.129782 10.893212 5.951657 7 7 0 2.734173 12.507192 4.485910 8 7 0 -0.506312 7.357939 6.483813 9 7 0 3.780778 4.283921 11.991862 10 6 0 3.069072 11.727974 5.548355 11 6 0 1.502073 12.113184 4.226207 12 6 0 -0.106724 10.393181 5.136840 13 6 0 -0.065841 9.168217 4.182014 14 6 0 -1.361376 8.310760 4.364322 15 6 0 -1.360472 7.093219 3.428866 16 6 0 -1.492531 7.854222 5.793688 17 6 0 -2.206026 7.240189 8.036231 18 6 0 -0.887199 7.011798 7.763664 19 6 0 2.993725 4.748850 11.278670 20 6 0 0.112505 6.436679 8.682811 21 6 0 -0.104911 6.412624 10.065318 22 6 0 0.834171 5.857658 10.919688 23 6 0 2.016739 5.323078 10.396633 24 6 0 2.249647 5.351324 9.017803 25 6 0 1.301604 5.905099 8.171592 26 6 0 0.050719 9.656782 2.740814 27 6 0 1.176462 9.341435 1.982414 28 6 0 1.295305 9.822042 0.688313 29 6 0 0.327050 10.619320 0.100343 30 6 0 -0.801624 10.940792 0.845920 31 6 0 -0.918369 10.458472 2.138013 32 1 0 4.028792 11.781354 6.041967 33 1 0 0.858199 12.485142 3.442131 34 1 0 0.938893 7.978440 5.313663 35 1 0 -2.220438 8.942555 4.126734 36 1 0 -2.753933 7.027376 8.941883 37 1 0 -1.006056 6.846918 10.484571 38 1 0 0.661381 5.844274 11.989705 39 1 0 3.168019 4.938903 8.615833 40 1 0 1.476361 5.924388 7.102365 41 1 0 1.956659 8.728655 2.413370 42 1 0 0.456224 10.978472 -0.913355 43 1 0 -1.590921 11.560791 0.437829 44 1 0 -0.943689 11.046080 4.885631 45 1 0 -0.221444 10.056403 6.167724 46 1 0 -0.473966 6.482374 3.610614 47 1 0 -2.250587 6.482295 3.596829 48 1 0 -1.354433 7.413691 2.384647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886442 0.000000 3 F 8.726441 5.419546 0.000000 4 O 4.656052 4.243227 4.784639 0.000000 5 N 5.459567 3.888344 5.519178 2.832999 0.000000 6 N 5.960167 5.195691 6.135288 3.098925 1.351924 7 N 7.649162 5.320001 5.424905 4.431770 2.190403 8 N 2.553792 5.242017 7.434835 2.780605 4.359868 9 N 9.350755 12.650787 13.168951 9.009427 10.095297 10 C 7.239758 5.846963 6.033037 4.034656 2.081781 11 C 6.608341 4.013544 5.061442 3.746334 1.345861 12 C 4.091755 3.024427 5.797185 2.419668 1.445401 13 C 4.033886 2.886152 4.877740 1.402122 2.487124 14 C 2.847316 2.997612 5.891650 2.439631 3.844846 15 C 3.720389 3.815136 5.636192 2.944709 5.042366 16 C 1.735116 4.209536 7.182104 2.950093 4.268563 17 C 1.718879 6.304896 9.546344 4.999039 5.921711 18 C 2.540448 6.319903 8.804310 4.095515 5.323788 19 C 8.194163 11.537917 12.271646 7.979225 9.101594 20 C 3.987053 7.603532 9.503053 4.766108 6.015201 21 C 4.706208 8.672665 10.838106 6.074560 6.981123 22 C 6.080260 9.897998 11.634328 6.957533 7.881514 23 C 6.762722 10.174950 11.228918 6.763086 7.935235 24 C 6.292409 9.285164 9.945507 5.617213 7.098134 25 C 4.975427 7.970398 9.011715 4.487534 6.090159 26 C 5.259647 2.375615 3.621336 2.354912 2.986437 27 C 6.427761 3.624193 2.346233 2.640917 3.600629 28 C 7.597045 4.077290 1.342263 4.025414 4.604492 29 C 7.835342 3.615372 2.349359 4.938394 5.082540 30 C 6.912108 2.342802 3.606434 4.791332 4.665562 31 C 5.588152 1.356026 4.063822 3.681327 3.656133 32 H 8.031839 6.921951 6.678299 4.766113 3.123131 33 H 6.782250 3.395176 4.818290 4.214640 2.134648 34 H 4.155577 4.786570 5.732836 0.972481 3.190477 35 H 2.843416 2.271462 6.225969 3.355772 4.121949 36 H 2.455863 7.214263 10.624906 6.061837 6.846684 37 H 4.433987 8.670247 11.353860 6.571956 7.222926 38 H 6.780588 10.751057 12.671863 7.974053 8.718122 39 H 7.115262 9.735197 9.797381 5.807172 7.434038 40 H 4.912880 7.366752 8.021944 3.651025 5.615973 41 H 6.573621 4.512090 2.588927 2.240881 3.710278 42 H 8.869806 4.502199 2.592354 5.981274 6.044403 43 H 7.347682 2.554066 4.505233 5.760736 5.401263 44 H 4.135022 2.330428 6.127816 3.358909 2.077028 45 H 3.528558 3.861681 6.737907 2.719148 2.041216 46 H 4.214378 4.655935 5.523114 2.601620 5.155419 47 H 3.473403 4.392221 6.613763 3.931067 5.953215 48 H 4.613682 3.484745 4.916324 3.335415 5.240003 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441884 6.403684 0.000000 9 N 9.104537 11.182884 7.626752 0.000000 10 C 1.319753 1.359458 5.723257 9.871132 0.000000 11 C 2.204434 1.319378 5.634070 11.260340 2.086133 12 C 2.432265 3.600479 3.344652 9.971311 3.469395 13 C 3.305753 4.368201 2.961317 9.982312 4.271642 14 C 4.623512 5.865010 2.476134 10.041740 5.719104 15 C 5.743369 6.869830 3.183137 10.375428 6.752337 16 C 4.730915 6.420704 1.301997 8.886631 5.989522 17 C 6.040634 8.046842 2.304972 7.760693 7.359104 18 C 5.239362 7.352371 1.379460 6.863598 6.542324 19 C 8.177814 10.315078 6.484464 1.159420 9.030524 20 C 5.602614 7.831874 2.463179 5.388916 6.823776 21 C 6.480102 8.736930 3.725845 4.831308 7.663555 22 C 7.191436 9.445624 4.870804 3.508375 8.264782 23 C 7.127200 9.330748 5.081005 2.595465 8.101599 24 C 6.334678 8.484060 4.247697 3.511230 7.305491 25 C 5.522252 7.695723 2.868433 4.834148 6.626553 26 C 4.020047 4.286155 4.427754 11.329734 4.613305 27 C 4.367118 4.326196 5.198901 11.513034 4.689720 28 C 5.435673 4.868482 6.550225 12.830377 5.513514 29 C 6.128844 5.347102 7.216632 13.909484 6.199083 30 C 5.887610 5.310838 6.686544 13.767511 6.141241 31 C 4.901439 4.801139 5.354351 12.542146 5.398311 32 H 2.098379 2.150394 6.350512 9.574668 1.080539 33 H 3.232474 2.146914 6.115711 12.202434 3.146020 34 H 3.212654 4.941437 1.960329 8.143963 4.318767 35 H 5.104882 6.114231 3.317387 10.935160 6.144794 36 H 6.909183 8.944462 3.347116 7.715657 8.216998 37 H 6.837637 9.056045 4.064106 5.635127 8.049697 38 H 8.006622 10.246848 5.828340 3.487886 9.050188 39 H 6.605268 8.632699 4.888554 3.493143 7.450551 40 H 5.142013 7.194528 2.523622 5.648774 6.215568 41 H 4.151476 4.379189 4.951120 10.715904 4.479008 42 H 7.066573 6.056244 8.291732 14.913561 7.010166 43 H 6.685177 5.999089 7.442732 14.673229 6.918161 44 H 3.256686 3.977598 4.043249 10.887879 4.123886 45 H 2.505034 4.191722 2.731807 9.124687 3.742361 46 H 5.631649 6.881622 3.003819 9.653049 6.619991 47 H 6.647483 7.870049 3.484813 10.568197 7.721682 48 H 6.080327 6.861178 4.186356 11.334215 6.941865 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336635 1.553673 0.000000 14 C 4.762020 2.550963 1.564250 0.000000 15 C 5.833520 3.921582 2.559086 1.535410 0.000000 16 C 5.437223 2.966180 2.521809 1.506226 2.487759 17 C 7.211960 4.770210 4.811723 3.916947 4.686616 18 C 6.651793 4.352367 4.260632 3.669833 4.361318 19 C 10.305128 8.899063 8.902487 8.914164 9.277636 20 C 7.349484 5.317507 5.267854 4.932936 5.495875 21 C 8.317090 6.335197 6.496774 6.138646 6.788382 22 C 9.185880 7.409290 7.560825 7.335596 7.902878 23 C 9.189373 7.607920 7.598929 7.531712 7.942841 24 C 8.321118 6.784886 6.581414 6.591861 6.877745 25 C 7.358435 5.597855 5.332408 5.232014 5.567021 26 C 3.216633 2.511576 1.526218 2.538024 3.006116 27 C 3.580952 3.564146 2.532107 3.629931 3.685476 28 C 4.220044 4.699072 3.806068 4.780687 4.691510 29 C 4.542583 5.060198 4.349725 5.134369 5.134217 30 C 4.255333 4.381183 3.848756 4.428266 4.667734 31 C 3.599606 3.107410 2.563105 3.124960 3.631348 32 H 3.129123 4.455196 5.201339 6.626721 7.605990 33 H 1.080602 2.859968 3.521827 4.816888 5.830567 34 H 4.312289 2.637338 1.925016 2.510561 3.102121 35 H 4.890794 2.755435 2.167088 1.092521 2.155598 36 H 8.137360 5.728413 5.870723 4.953823 5.686776 37 H 8.555196 6.479429 6.781936 6.302899 7.068893 38 H 10.013885 8.261011 8.516894 8.265686 8.884578 39 H 8.574060 7.250964 6.928470 7.068252 7.214772 40 H 6.824524 5.132207 4.629175 4.609165 4.786270 41 H 3.866272 3.800721 2.722467 3.871718 3.835263 42 H 5.366234 6.104452 5.432528 6.186617 6.103316 43 H 4.921743 5.064273 4.697787 5.102229 5.381320 44 H 2.748690 1.090823 2.189078 2.815706 4.233318 45 H 3.312150 1.090551 2.180855 2.756623 4.192754 46 H 5.999141 4.214100 2.776115 2.167618 1.091814 47 H 6.795989 4.718348 3.511372 2.173253 1.092585 48 H 5.799672 4.243667 2.823006 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736592 6.614952 5.704189 0.000000 20 C 3.596193 2.537574 1.474789 4.229501 0.000000 21 C 4.717045 3.035908 2.503716 3.720472 1.399704 22 C 5.972913 4.412314 3.775665 2.453975 2.420679 23 C 6.317339 5.203706 4.268156 1.436047 2.793456 24 C 5.537447 4.938048 3.764285 2.455229 2.420246 25 C 4.154600 3.755563 2.486372 3.722113 1.399242 26 C 3.866637 6.242938 5.753665 10.278330 6.758714 27 C 4.884786 7.246045 6.565726 10.526854 7.380036 28 C 6.140782 8.539156 7.919684 11.864972 8.761946 29 C 6.585652 8.989623 8.556583 12.904595 9.549831 30 C 5.872365 8.207764 7.956098 12.711691 9.085127 31 C 4.525013 6.841374 6.597613 11.465422 7.750607 32 H 6.780046 7.966947 7.062569 8.828960 7.132806 33 H 5.700979 7.616086 7.188849 11.217042 8.037704 34 H 2.481466 4.224679 3.204921 7.087588 3.796196 35 H 2.119683 4.264086 4.328119 9.794124 5.699112 36 H 3.490837 1.079674 2.207518 6.609677 2.938113 37 H 4.822417 2.754807 2.728488 4.585927 2.160049 38 H 6.860748 5.079425 4.649799 2.673080 3.404079 39 H 6.179346 5.874710 4.633345 2.675295 3.403526 40 H 3.775078 4.020375 2.684436 4.596282 2.149501 41 H 4.907962 7.152625 6.297680 9.772815 6.925313 42 H 7.651341 10.057705 9.634830 13.924532 10.622261 43 H 6.514104 8.762515 8.651960 13.599461 9.855857 44 H 3.363592 5.099469 4.955976 9.799453 6.064709 45 H 2.570052 3.919305 3.501411 8.039229 4.420361 46 H 2.772229 4.812526 4.207004 8.592384 5.106194 47 H 2.698708 4.503852 4.416075 9.461413 5.608342 48 H 3.440160 5.718017 5.414209 10.252390 6.540133 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012312 9.052134 9.014311 7.922932 6.718124 27 C 8.692133 9.598372 9.362283 8.159008 7.080254 28 C 10.075364 10.982260 10.724394 9.501500 8.446416 29 C 10.825137 11.831688 11.701231 10.534195 9.397803 30 C 10.294999 11.401530 11.433197 10.360120 9.134946 31 C 8.937157 10.067608 10.158344 9.135142 7.878171 32 H 7.880236 8.311916 8.044925 7.305221 6.819329 33 H 9.037126 9.991896 10.049999 9.160546 8.115502 34 H 5.110727 5.994682 5.835177 4.726571 3.549375 35 H 6.792848 8.061728 8.388440 7.536655 6.163749 36 H 2.942336 4.260803 5.270696 5.277379 4.277877 37 H 1.084641 2.134104 3.386312 3.871410 3.400322 38 H 2.147904 1.083961 2.155579 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392018 2.143660 1.083586 41 H 8.256293 9.047655 8.679520 7.423662 6.446603 42 H 11.903491 12.899089 12.741057 11.554612 10.439830 43 H 11.018184 12.176870 12.292357 11.266028 10.008229 44 H 7.000115 8.154162 8.478681 7.726739 6.501428 45 H 5.336848 6.428449 6.730342 6.030507 4.854739 46 H 6.465622 7.451447 7.321040 6.159142 4.928328 47 H 6.815433 7.970582 8.111177 7.135696 5.820624 48 H 7.845772 8.947523 8.940212 7.825696 6.543632 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442497 2.786106 2.381923 1.390372 0.000000 31 C 1.394707 2.379139 2.721585 2.393541 1.384112 32 H 5.588961 5.528921 6.322378 7.096204 7.144115 33 H 3.023820 3.480655 3.855733 3.864060 3.446787 34 H 3.197692 3.607133 4.991969 5.875994 5.636103 35 H 2.754823 4.036849 4.995667 5.051046 4.095085 36 H 7.296103 8.320883 9.608742 10.028328 9.201682 37 H 8.305293 9.125386 10.493536 11.128359 10.474025 38 H 10.022481 10.613261 11.997748 12.816777 12.340941 39 H 8.154250 8.206755 9.497246 10.623173 10.590198 40 H 5.914926 6.162795 7.507633 8.508326 8.336464 41 H 2.145051 1.081632 2.146789 3.402988 3.867631 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742123 3.978634 4.912112 4.969495 4.043579 45 H 3.460850 4.470138 5.690290 6.118074 5.425896 46 H 3.332973 3.680920 4.777399 5.484337 5.256271 47 H 4.013245 4.746122 5.673334 5.998716 5.435548 48 H 2.670724 3.206777 3.962173 4.280361 3.887637 31 32 33 34 35 31 C 0.000000 32 H 6.439355 0.000000 33 H 2.994046 4.160183 0.000000 34 H 4.436748 4.953793 4.880523 0.000000 35 H 2.819291 7.125994 4.743059 3.509942 0.000000 36 H 7.838008 8.775830 8.548800 5.263599 5.209433 37 H 9.094837 8.332772 9.212002 5.639278 6.803566 38 H 10.992829 9.053396 10.825936 7.014358 8.929196 39 H 9.440677 7.361037 9.436535 5.011200 8.075687 40 H 7.137047 6.476373 7.538098 2.776231 5.624059 41 H 3.366582 5.174884 4.046746 3.163917 4.519902 42 H 3.386850 7.860303 4.626218 6.928846 6.059041 43 H 2.134960 7.939533 3.984776 6.557968 4.567217 44 H 2.809863 5.157840 2.720550 3.624602 2.575040 45 H 4.109250 4.588657 3.807001 2.528583 3.066314 46 H 4.263262 7.366512 6.151119 2.671097 3.060888 47 H 4.439925 8.572592 6.761852 3.919024 2.516861 48 H 3.085721 7.837831 5.633261 3.762635 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338274 0.000000 38 H 4.727929 2.459892 0.000000 39 H 6.287889 4.955361 4.299529 0.000000 40 H 4.742973 4.295669 4.955472 2.474565 0.000000 41 H 8.228336 8.801301 10.084820 7.368865 5.484640 42 H 11.092430 12.211500 13.888522 11.603260 9.530803 43 H 9.706873 11.113042 13.084237 11.548881 9.251664 44 H 5.990004 6.998927 8.950022 8.253373 6.082950 45 H 4.825399 5.436137 7.239950 6.608367 4.563950 46 H 5.823891 6.904151 8.479702 6.379543 4.038248 47 H 5.396302 7.008766 8.906571 7.545446 5.146861 48 H 6.716040 8.127200 9.939000 8.087325 5.699849 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460331 5.965951 4.524022 0.000000 45 H 4.538967 7.172944 6.080324 1.773375 0.000000 46 H 3.519532 6.445653 6.091344 4.761693 4.401848 47 H 4.914023 6.919841 6.017105 4.919057 4.847801 48 H 3.562764 5.182949 4.587425 4.429208 4.751765 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327632 0.0729500 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5815809090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5391301004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000011 0.000007 -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 1.05D-14 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3655 3516. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3655 3516. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 0.000000487 0.000000295 2 9 0.000000154 0.000000998 0.000000666 3 9 -0.000000397 0.000000921 -0.000000062 4 8 -0.000000206 0.000000028 -0.000000217 5 7 0.000000186 0.000000167 0.000000055 6 7 0.000000941 -0.000000677 0.000000438 7 7 0.000000443 -0.000000550 0.000001143 8 7 -0.000000215 0.000000006 -0.000000411 9 7 -0.000000301 -0.000001970 -0.000001127 10 6 0.000000914 -0.000000170 0.000000498 11 6 0.000000186 0.000000097 0.000000198 12 6 0.000000137 0.000000475 0.000000312 13 6 0.000000298 0.000000360 0.000000851 14 6 -0.000000253 0.000000472 0.000000064 15 6 -0.000000385 0.000000648 -0.000000217 16 6 0.000000166 0.000000360 -0.000000136 17 6 0.000000158 -0.000000345 -0.000000216 18 6 -0.000000272 -0.000000252 0.000000309 19 6 -0.000000284 -0.000001602 -0.000001458 20 6 -0.000000253 -0.000000626 -0.000000353 21 6 0.000000316 -0.000000957 -0.000000526 22 6 -0.000000034 -0.000001405 -0.000000818 23 6 -0.000000260 -0.000001513 -0.000000737 24 6 -0.000000389 -0.000000981 -0.000000990 25 6 0.000000014 -0.000000993 -0.000000343 26 6 0.000000118 0.000000669 0.000000494 27 6 0.000000136 0.000000547 0.000000041 28 6 -0.000000088 0.000000712 0.000000220 29 6 -0.000000217 0.000001205 0.000000398 30 6 0.000000012 0.000001255 0.000000534 31 6 -0.000000079 0.000001154 0.000000502 32 1 0.000000615 -0.000000758 0.000000591 33 1 0.000000528 0.000000291 0.000000915 34 1 -0.000000106 -0.000000116 -0.000000170 35 1 -0.000000083 0.000000633 0.000000381 36 1 0.000000083 -0.000000328 -0.000000121 37 1 0.000000169 -0.000000859 -0.000000190 38 1 0.000000060 -0.000001552 -0.000000640 39 1 -0.000000333 -0.000001127 -0.000000996 40 1 -0.000000215 -0.000000540 -0.000000764 41 1 -0.000000262 0.000000446 -0.000000081 42 1 -0.000000124 0.000001323 0.000000510 43 1 0.000000075 0.000001441 0.000000857 44 1 0.000000428 0.000000373 0.000000646 45 1 0.000000297 -0.000000227 0.000000471 46 1 -0.000000570 0.000000643 -0.000000406 47 1 -0.000000530 0.000000864 -0.000000168 48 1 -0.000000484 0.000000973 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000618 RMS 0.000000144 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= -3.29D-10 DEPred=-3.43D-10 R= 9.59D-01 Trust test= 9.59D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 0 Eigenvalues --- 0.00024 0.00293 0.00396 0.00458 0.00590 Eigenvalues --- 0.00752 0.00802 0.00971 0.01189 0.01513 Eigenvalues --- 0.01579 0.01614 0.01808 0.01831 0.01923 Eigenvalues --- 0.01951 0.02025 0.02063 0.02090 0.02119 Eigenvalues --- 0.02178 0.02254 0.02267 0.02370 0.02388 Eigenvalues --- 0.02449 0.02468 0.02533 0.02750 0.03145 Eigenvalues --- 0.03315 0.03513 0.03861 0.04275 0.04500 Eigenvalues --- 0.04827 0.05029 0.05107 0.05385 0.05474 Eigenvalues --- 0.05570 0.06311 0.06558 0.06811 0.07013 Eigenvalues --- 0.07538 0.08360 0.08595 0.09039 0.11034 Eigenvalues --- 0.11423 0.12655 0.12982 0.13446 0.13662 Eigenvalues --- 0.13830 0.14109 0.14597 0.14902 0.15085 Eigenvalues --- 0.15491 0.15597 0.15697 0.16105 0.16128 Eigenvalues --- 0.16557 0.17379 0.17980 0.18926 0.19413 Eigenvalues --- 0.20190 0.20372 0.20975 0.21327 0.21418 Eigenvalues --- 0.22112 0.22609 0.22825 0.23188 0.23405 Eigenvalues --- 0.24016 0.24294 0.25161 0.25831 0.25936 Eigenvalues --- 0.27200 0.27987 0.28810 0.29759 0.30478 Eigenvalues --- 0.30736 0.32198 0.32452 0.33013 0.33374 Eigenvalues --- 0.33904 0.34178 0.34632 0.34744 0.34931 Eigenvalues --- 0.35098 0.35129 0.35493 0.35589 0.35697 Eigenvalues --- 0.35765 0.35841 0.36017 0.36413 0.36654 Eigenvalues --- 0.37016 0.37354 0.37668 0.38807 0.40465 Eigenvalues --- 0.40785 0.41419 0.42903 0.43127 0.44183 Eigenvalues --- 0.44786 0.45873 0.46055 0.46641 0.47134 Eigenvalues --- 0.47737 0.48494 0.49294 0.49961 0.50875 Eigenvalues --- 0.51574 0.52498 0.53146 0.54232 0.56305 Eigenvalues --- 0.60748 0.64695 1.25292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 213 212 211 210 209 RFO step: Lambda=-1.11408279D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.32756 0.03680 -0.00344 0.54418 0.09490 Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.784776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989293 7.925897 6.668445 2 9 0 -2.028051 10.802621 2.837278 3 9 0 2.391041 9.503380 -0.018432 4 8 0 1.075303 8.397787 4.446912 5 7 0 1.120156 11.156034 5.091849 6 7 0 2.129785 10.893214 5.951660 7 7 0 2.734181 12.507192 4.485914 8 7 0 -0.506312 7.357945 6.483814 9 7 0 3.780783 4.283939 11.991866 10 6 0 3.069078 11.727976 5.548360 11 6 0 1.502081 12.113184 4.226207 12 6 0 -0.106719 10.393186 5.136841 13 6 0 -0.065839 9.168221 4.182017 14 6 0 -1.361376 8.310768 4.364325 15 6 0 -1.360479 7.093228 3.428866 16 6 0 -1.492531 7.854226 5.793690 17 6 0 -2.206030 7.240174 8.036227 18 6 0 -0.887201 7.011793 7.763663 19 6 0 2.993728 4.748860 11.278671 20 6 0 0.112504 6.436676 8.682810 21 6 0 -0.104916 6.412614 10.065315 22 6 0 0.834167 5.857649 10.919686 23 6 0 2.016739 5.323081 10.396632 24 6 0 2.249651 5.351332 9.017803 25 6 0 1.301606 5.905103 8.171592 26 6 0 0.050722 9.656784 2.740815 27 6 0 1.176462 9.341432 1.982414 28 6 0 1.295302 9.822033 0.688310 29 6 0 0.327045 10.619309 0.100339 30 6 0 -0.801626 10.940787 0.845919 31 6 0 -0.918367 10.458474 2.138014 32 1 0 4.028795 11.781356 6.041977 33 1 0 0.858210 12.485142 3.442128 34 1 0 0.938893 7.978442 5.313666 35 1 0 -2.220438 8.942565 4.126740 36 1 0 -2.753938 7.027352 8.941876 37 1 0 -1.006065 6.846901 10.484567 38 1 0 0.661372 5.844259 11.989702 39 1 0 3.168028 4.938919 8.615834 40 1 0 1.476368 5.924399 7.102365 41 1 0 1.956658 8.728652 2.413370 42 1 0 0.456216 10.978455 -0.913361 43 1 0 -1.590923 11.560785 0.437827 44 1 0 -0.943684 11.046086 4.885632 45 1 0 -0.221440 10.056409 6.167725 46 1 0 -0.473972 6.482383 3.610608 47 1 0 -2.250593 6.482304 3.596833 48 1 0 -1.354445 7.413702 2.384647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886448 0.000000 3 F 8.726441 5.419547 0.000000 4 O 4.656054 4.243226 4.784642 0.000000 5 N 5.459579 3.888342 5.519184 2.832999 0.000000 6 N 5.960177 5.195689 6.135299 3.098928 1.351924 7 N 7.649174 5.320002 5.424921 4.431773 2.190403 8 N 2.553792 5.242015 7.434834 2.780603 4.359868 9 N 9.350753 12.650781 13.168948 9.009423 10.095289 10 C 7.239769 5.846963 6.033053 4.034660 2.081782 11 C 6.608354 4.013544 5.061451 3.746336 1.345861 12 C 4.091767 3.024425 5.797189 2.419669 1.445401 13 C 4.033891 2.886150 4.877742 1.402122 2.487123 14 C 2.847316 2.997609 5.891648 2.439632 3.844845 15 C 3.720382 3.815131 5.636187 2.944712 5.042366 16 C 1.735117 4.209535 7.182103 2.950092 4.268565 17 C 1.718879 6.304901 9.546345 4.999040 5.921725 18 C 2.540448 6.319904 8.804310 4.095515 5.323796 19 C 8.194161 11.537912 12.271643 7.979220 9.101588 20 C 3.987052 7.603532 9.503053 4.766106 6.015206 21 C 4.706206 8.672666 10.838108 6.074560 6.981131 22 C 6.080258 9.897998 11.634330 6.957532 7.881520 23 C 6.762721 10.174947 11.228917 6.763083 7.935233 24 C 6.292408 9.285160 9.945503 5.617208 7.098129 25 C 4.975427 7.970396 9.011712 4.487530 6.090157 26 C 5.259651 2.375615 3.621336 2.354911 2.986436 27 C 6.427764 3.624193 2.346234 2.640918 3.600631 28 C 7.597046 4.077290 1.342263 4.025415 4.604497 29 C 7.835342 3.615372 2.349358 4.938395 5.082546 30 C 6.912110 2.342802 3.606434 4.791332 4.665566 31 C 5.588156 1.356026 4.063822 3.681326 3.656132 32 H 8.031848 6.921951 6.678321 4.766119 3.123132 33 H 6.782265 3.395177 4.818294 4.214640 2.134648 34 H 4.155579 4.786569 5.732838 0.972481 3.190477 35 H 2.843416 2.271461 6.225971 3.355772 4.121947 36 H 2.455863 7.214270 10.624907 6.061839 6.846702 37 H 4.433984 8.670249 11.353863 6.571958 7.222939 38 H 6.780586 10.751057 12.671867 7.974054 8.718131 39 H 7.115262 9.735192 9.797375 5.807166 7.434027 40 H 4.912882 7.366748 8.021938 3.651018 5.615965 41 H 6.573623 4.512090 2.588929 2.240882 3.710279 42 H 8.869805 4.502199 2.592353 5.981275 6.044411 43 H 7.347683 2.554067 4.505233 5.760736 5.401268 44 H 4.135035 2.330425 6.127820 3.358910 2.077029 45 H 3.528571 3.861678 6.737910 2.719149 2.041216 46 H 4.214373 4.655928 5.523102 2.601621 5.155418 47 H 3.473390 4.392219 6.613759 3.931067 5.953215 48 H 4.613675 3.484738 4.916321 3.335422 5.240004 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441883 6.403683 0.000000 9 N 9.104526 11.182870 7.626751 0.000000 10 C 1.319754 1.359458 5.723256 9.871119 0.000000 11 C 2.204434 1.319379 5.634070 11.260330 2.086133 12 C 2.432264 3.600479 3.344653 9.971306 3.469395 13 C 3.305753 4.368203 2.961315 9.982307 4.271644 14 C 4.623513 5.865011 2.476135 10.041740 5.719106 15 C 5.743372 6.869833 3.183141 10.375435 6.752341 16 C 4.730917 6.420706 1.301997 8.886629 5.989524 17 C 6.040646 8.046856 2.304972 7.760691 7.359117 18 C 5.239369 7.352378 1.379460 6.863597 6.542330 19 C 8.177807 10.315068 6.484462 1.159420 9.030515 20 C 5.602618 7.831877 2.463179 5.388914 6.823779 21 C 6.480109 8.736937 3.725844 4.831306 7.663562 22 C 7.191441 9.445629 4.870803 3.508373 8.264787 23 C 7.127197 9.330744 5.081004 2.595464 8.101595 24 C 6.334671 8.484052 4.247697 3.511231 7.305483 25 C 5.522249 7.695718 2.868433 4.834148 6.626549 26 C 4.020048 4.286158 4.427752 11.329729 4.613309 27 C 4.367124 4.326204 5.198900 11.513029 4.689729 28 C 5.435682 4.868495 6.550222 12.830373 5.513527 29 C 6.128854 5.347118 7.216629 13.909479 6.199098 30 C 5.887616 5.310849 6.686542 13.767507 6.141251 31 C 4.901441 4.801144 5.354349 12.542140 5.398315 32 H 2.098379 2.150394 6.350511 9.574652 1.080539 33 H 3.232474 2.146914 6.115712 12.202425 3.146021 34 H 3.212655 4.941438 1.960327 8.143958 4.318769 35 H 5.104881 6.114232 3.317386 10.935157 6.144794 36 H 6.909199 8.944479 3.347115 7.715655 8.217014 37 H 6.837649 9.056058 4.064104 5.635125 8.049710 38 H 8.006631 10.246856 5.828339 3.487883 9.050197 39 H 6.605255 8.632683 4.888554 3.493144 7.450536 40 H 5.142004 7.194518 2.523624 5.648775 6.215558 41 H 4.151482 4.379195 4.951119 10.715899 4.479016 42 H 7.066584 6.056264 8.291729 14.913557 7.010183 43 H 6.685183 5.999101 7.442729 14.673224 6.918172 44 H 3.256685 3.977600 4.043250 10.887873 4.123886 45 H 2.505032 4.191721 2.731808 9.124682 3.742359 46 H 5.631652 6.881623 3.003826 9.653060 6.619995 47 H 6.647484 7.870051 3.484813 10.568201 7.721685 48 H 6.080333 6.861183 4.186360 11.334224 6.941873 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336636 1.553673 0.000000 14 C 4.762020 2.550963 1.564250 0.000000 15 C 5.833521 3.921583 2.559086 1.535411 0.000000 16 C 5.437226 2.966183 2.521809 1.506226 2.487760 17 C 7.211974 4.770223 4.811727 3.916947 4.686611 18 C 6.651801 4.352374 4.260634 3.669834 4.361318 19 C 10.305122 8.899060 8.902483 8.914163 9.277641 20 C 7.349489 5.317511 5.267853 4.932936 5.495877 21 C 8.317098 6.335204 6.496775 6.138645 6.788382 22 C 9.185886 7.409295 7.560825 7.335595 7.902880 23 C 9.189371 7.607920 7.598926 7.531711 7.942846 24 C 8.321112 6.784883 6.581411 6.591862 6.877751 25 C 7.358432 5.597855 5.332406 5.232015 5.567027 26 C 3.216634 2.511576 1.526218 2.538023 3.006113 27 C 3.580956 3.564148 2.532108 3.629930 3.685474 28 C 4.220053 4.699075 3.806069 4.780685 4.691503 29 C 4.542593 5.060201 4.349725 5.134365 5.134206 30 C 4.255341 4.381184 3.848756 4.428262 4.667724 31 C 3.599608 3.107410 2.563104 3.124958 3.631342 32 H 3.129124 4.455196 5.201342 6.626722 7.605996 33 H 1.080602 2.859969 3.521828 4.816888 5.830566 34 H 4.312289 2.637339 1.925017 2.510563 3.102126 35 H 4.890795 2.755433 2.167089 1.092521 2.155598 36 H 8.137378 5.728429 5.870728 4.953823 5.686770 37 H 8.555210 6.479440 6.781939 6.302898 7.068890 38 H 10.013894 8.261017 8.516895 8.265686 8.884578 39 H 8.574047 7.250958 6.928465 7.068253 7.214781 40 H 6.824516 5.132203 4.629170 4.609166 4.786278 41 H 3.866274 3.800723 2.722468 3.871719 3.835263 42 H 5.366247 6.104456 5.432529 6.186612 6.103303 43 H 4.921752 5.064275 4.697787 5.102224 5.381308 44 H 2.748692 1.090823 2.189078 2.815705 4.233316 45 H 3.312150 1.090551 2.180854 2.756623 4.192756 46 H 5.999139 4.214100 2.776114 2.167618 1.091814 47 H 6.795990 4.718348 3.511372 2.173253 1.092585 48 H 5.799674 4.243668 2.823009 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614950 5.704187 0.000000 20 C 3.596193 2.537573 1.474788 4.229500 0.000000 21 C 4.717044 3.035907 2.503714 3.720471 1.399704 22 C 5.972912 4.412313 3.775663 2.453974 2.420678 23 C 6.317338 5.203704 4.268155 1.436046 2.793456 24 C 5.537447 4.938047 3.764285 2.455228 2.420246 25 C 4.154600 3.755563 2.486372 3.722112 1.399242 26 C 3.866637 6.242941 5.753666 10.278326 6.758714 27 C 4.884786 7.246047 6.565727 10.526850 7.380035 28 C 6.140780 8.539157 7.919684 11.864968 8.761945 29 C 6.585650 8.989624 8.556582 12.904591 9.549830 30 C 5.872363 8.207766 7.956099 12.711687 9.085126 31 C 4.525012 6.841378 6.597614 11.465417 7.750607 32 H 6.780047 7.966957 7.062574 8.828948 7.132807 33 H 5.700983 7.616101 7.188857 11.217036 8.037709 34 H 2.481467 4.224680 3.204921 7.087583 3.796195 35 H 2.119682 4.264086 4.328119 9.794121 5.699111 36 H 3.490837 1.079674 2.207518 6.609675 2.938112 37 H 4.822415 2.754805 2.728486 4.585926 2.160049 38 H 6.860746 5.079423 4.649798 2.673078 3.404079 39 H 6.179346 5.874709 4.633344 2.675295 3.403525 40 H 3.775080 4.020375 2.684436 4.596282 2.149502 41 H 4.907962 7.152626 6.297680 9.772810 6.925311 42 H 7.651337 10.057705 9.634829 13.924528 10.622259 43 H 6.514102 8.762518 8.651961 13.599457 9.855856 44 H 3.363595 5.099483 4.955983 9.799450 6.064714 45 H 2.570055 3.919321 3.501420 8.039226 4.420366 46 H 2.772231 4.812523 4.207006 8.592394 5.106200 47 H 2.698705 4.503840 4.416070 9.461415 5.608339 48 H 3.440160 5.718013 5.414210 10.252397 6.540136 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012313 9.052134 9.014308 7.922928 6.718121 27 C 8.692134 9.598372 9.362280 8.159003 7.080250 28 C 10.075364 10.982260 10.724391 9.501495 8.446413 29 C 10.825138 11.831688 11.701229 10.534190 9.397799 30 C 10.295000 11.401531 11.433195 10.360116 9.134943 31 C 8.937157 10.067608 10.158341 9.135138 7.878168 32 H 7.880242 8.311919 8.044919 7.305211 6.819323 33 H 9.037135 9.991902 10.049997 9.160541 8.115500 34 H 5.110727 5.994681 5.835174 4.726567 3.549372 35 H 6.792846 8.061726 8.388438 7.536654 6.163749 36 H 2.942335 4.260802 5.270694 5.277377 4.277876 37 H 1.084641 2.134104 3.386311 3.871409 3.400321 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256293 9.047655 8.679516 7.423656 6.446599 42 H 11.903491 12.899089 12.741054 11.554607 10.439826 43 H 11.018185 12.176871 12.292355 11.266024 10.008225 44 H 7.000122 8.154167 8.478681 7.726736 6.501428 45 H 5.336856 6.428454 6.730342 6.030505 4.854740 46 H 6.465625 7.451452 7.321049 6.159152 4.928337 47 H 6.815427 7.970578 8.111177 7.135700 5.820627 48 H 7.845773 8.947525 8.940218 7.825704 6.543639 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588966 5.528932 6.322395 7.096222 7.144127 33 H 3.023820 3.480656 3.855738 3.864068 3.446794 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754826 4.036851 4.995668 5.051044 4.095084 36 H 7.296107 8.320885 9.608743 10.028329 9.201686 37 H 8.305296 9.125389 10.493539 11.128362 10.474027 38 H 10.022482 10.613263 11.997750 12.816779 12.340943 39 H 8.154244 8.206748 9.497239 10.623166 10.590192 40 H 5.914920 6.162788 7.507625 8.508319 8.336458 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742123 3.978636 4.912115 4.969498 4.043581 45 H 3.460850 4.470140 5.690292 6.118076 5.425897 46 H 3.332966 3.680912 4.777386 5.484321 5.256257 47 H 4.013245 4.746121 5.673329 5.998708 5.435541 48 H 2.670724 3.206778 3.962168 4.280349 3.887625 31 32 33 34 35 31 C 0.000000 32 H 6.439360 0.000000 33 H 2.994048 4.160185 0.000000 34 H 4.436748 4.953795 4.880523 0.000000 35 H 2.819291 7.125994 4.743061 3.509943 0.000000 36 H 7.838014 8.775844 8.548819 5.263600 5.209433 37 H 9.094839 8.332783 9.212016 5.639279 6.803563 38 H 10.992830 9.053402 10.825945 7.014358 8.929194 39 H 9.440671 7.361019 9.436523 5.011193 8.075686 40 H 7.137042 6.476362 7.538090 2.776224 5.624060 41 H 3.366582 5.174896 4.046746 3.163918 4.519904 42 H 3.386850 7.860325 4.626229 6.928847 6.059039 43 H 2.134960 7.939545 3.984785 6.557968 4.567214 44 H 2.809863 5.157839 2.720553 3.624603 2.575038 45 H 4.109249 4.588654 3.807002 2.528584 3.066311 46 H 4.263253 7.366518 6.151115 2.671102 3.060888 47 H 4.439922 8.572595 6.761853 3.919026 2.516862 48 H 3.085714 7.837841 5.633260 3.762643 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338273 0.000000 38 H 4.727927 2.459892 0.000000 39 H 6.287888 4.955361 4.299528 0.000000 40 H 4.742973 4.295669 4.955472 2.474565 0.000000 41 H 8.228337 8.801304 10.084822 7.368857 5.484632 42 H 11.092430 12.211502 13.888524 11.603253 9.530796 43 H 9.706877 11.113044 13.084239 11.548875 9.251659 44 H 5.990022 6.998937 8.950029 8.253367 6.082946 45 H 4.825417 5.436148 7.239958 6.608361 4.563947 46 H 5.823887 6.904152 8.479707 6.379556 4.038259 47 H 5.396288 7.008756 8.906565 7.545453 5.146868 48 H 6.716033 8.127198 9.939002 8.087336 5.699859 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460332 5.965955 4.524025 0.000000 45 H 4.538968 7.172947 6.080325 1.773375 0.000000 46 H 3.519527 6.445635 6.091329 4.761691 4.401850 47 H 4.914023 6.919829 6.017096 4.919056 4.847801 48 H 3.562769 5.182935 4.587410 4.429206 4.751766 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729500 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5812281815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5387773936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000001 -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 6.22D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3646 3435. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3668 3667. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000013 0.000000333 0.000000232 2 9 0.000000160 0.000001042 0.000000559 3 9 -0.000000293 0.000000863 0.000000006 4 8 -0.000000113 0.000000120 -0.000000059 5 7 0.000000850 0.000000371 0.000000584 6 7 0.000000717 -0.000000481 0.000000315 7 7 0.000000280 -0.000000197 0.000000633 8 7 -0.000000220 -0.000000259 -0.000000210 9 7 -0.000000142 -0.000002302 -0.000001233 10 6 0.000000438 -0.000000724 0.000000838 11 6 0.000000437 0.000000016 0.000000310 12 6 0.000000058 0.000000005 0.000000448 13 6 0.000000143 0.000000443 0.000000341 14 6 -0.000000400 0.000000410 0.000000174 15 6 -0.000000395 0.000000747 -0.000000075 16 6 0.000000065 0.000000219 -0.000000082 17 6 -0.000000059 -0.000000012 -0.000000174 18 6 -0.000000091 -0.000000077 -0.000000341 19 6 0.000000055 -0.000001593 -0.000000913 20 6 -0.000000204 -0.000000778 -0.000000407 21 6 0.000000069 -0.000001062 -0.000000297 22 6 -0.000000097 -0.000001144 -0.000000659 23 6 -0.000000589 -0.000001433 -0.000000988 24 6 -0.000000156 -0.000001148 -0.000000935 25 6 -0.000000049 -0.000000567 -0.000000785 26 6 0.000000016 0.000000672 0.000000233 27 6 -0.000000224 0.000000629 0.000000194 28 6 -0.000000126 0.000000744 0.000000314 29 6 -0.000000148 0.000001337 0.000000505 30 6 -0.000000125 0.000001188 0.000000815 31 6 0.000000096 0.000000916 0.000000260 32 1 0.000000695 -0.000000743 0.000000391 33 1 0.000000561 0.000000348 0.000000937 34 1 -0.000000180 -0.000000044 -0.000000227 35 1 0.000000057 0.000000683 0.000000295 36 1 0.000000036 -0.000000226 -0.000000021 37 1 0.000000237 -0.000000865 -0.000000186 38 1 0.000000123 -0.000001440 -0.000000542 39 1 -0.000000267 -0.000001276 -0.000001068 40 1 -0.000000332 -0.000000676 -0.000000627 41 1 -0.000000247 0.000000434 -0.000000140 42 1 -0.000000100 0.000001412 0.000000490 43 1 0.000000117 0.000001456 0.000000853 44 1 0.000000509 0.000000387 0.000000605 45 1 0.000000333 -0.000000139 0.000000421 46 1 -0.000000475 0.000000555 -0.000000375 47 1 -0.000000491 0.000000899 -0.000000292 48 1 -0.000000517 0.000000957 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002302 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000361 RMS 0.000000100 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= 2.18D-11 DEPred=-1.78D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 -1 Eigenvalues --- 0.00001 0.00159 0.00308 0.00367 0.00418 Eigenvalues --- 0.00609 0.00728 0.00848 0.01084 0.01209 Eigenvalues --- 0.01487 0.01610 0.01670 0.01743 0.01860 Eigenvalues --- 0.01932 0.02007 0.02076 0.02086 0.02127 Eigenvalues --- 0.02180 0.02217 0.02222 0.02353 0.02417 Eigenvalues --- 0.02458 0.02481 0.02625 0.02838 0.03017 Eigenvalues --- 0.03243 0.03452 0.03986 0.04184 0.04285 Eigenvalues --- 0.04424 0.04875 0.05116 0.05320 0.05380 Eigenvalues --- 0.05596 0.05968 0.06689 0.06823 0.07034 Eigenvalues --- 0.07455 0.08259 0.08500 0.09814 0.10555 Eigenvalues --- 0.11298 0.12512 0.13087 0.13321 0.13691 Eigenvalues --- 0.13989 0.14150 0.14365 0.14895 0.15042 Eigenvalues --- 0.15552 0.15611 0.15644 0.16055 0.16238 Eigenvalues --- 0.16475 0.17063 0.17570 0.18144 0.19029 Eigenvalues --- 0.19435 0.20072 0.20431 0.21193 0.21687 Eigenvalues --- 0.22027 0.22281 0.22884 0.23010 0.23376 Eigenvalues --- 0.24196 0.24277 0.24902 0.26020 0.26816 Eigenvalues --- 0.27178 0.28934 0.29275 0.29758 0.30147 Eigenvalues --- 0.31161 0.32399 0.32924 0.33344 0.33813 Eigenvalues --- 0.34120 0.34356 0.34695 0.34777 0.34935 Eigenvalues --- 0.35310 0.35408 0.35475 0.35589 0.35617 Eigenvalues --- 0.35744 0.36028 0.36255 0.36833 0.36860 Eigenvalues --- 0.37132 0.37690 0.38398 0.38941 0.39571 Eigenvalues --- 0.40925 0.41267 0.42965 0.43493 0.44056 Eigenvalues --- 0.44390 0.45406 0.46169 0.46356 0.47008 Eigenvalues --- 0.48604 0.49200 0.49476 0.50035 0.50870 Eigenvalues --- 0.51167 0.52911 0.53535 0.55369 0.58361 Eigenvalues --- 0.60160 0.66743 1.25971 Eigenvalue 1 is 1.50D-05 Eigenvector: D6 D5 D7 D19 D18 1 0.31098 0.28938 0.26152 0.23877 0.20102 D17 D9 D2 D56 D13 1 0.18265 0.14904 0.13895 0.13607 -0.13477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 214 213 212 211 210 RFO step: Lambda=-6.11727594D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14236 0.24593 0.02594 -0.00306 0.58882 Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.575481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989288 7.925900 6.668443 2 9 0 -2.028055 10.802624 2.837279 3 9 0 2.391035 9.503391 -0.018437 4 8 0 1.075308 8.397792 4.446911 5 7 0 1.120154 11.156044 5.091843 6 7 0 2.129786 10.893233 5.951652 7 7 0 2.734180 12.507188 4.485881 8 7 0 -0.506306 7.357948 6.483822 9 7 0 3.780760 4.283900 11.991874 10 6 0 3.069081 11.727981 5.548335 11 6 0 1.502079 12.113180 4.226183 12 6 0 -0.106720 10.393191 5.136840 13 6 0 -0.065837 9.168224 4.182018 14 6 0 -1.361371 8.310764 4.364327 15 6 0 -1.360462 7.093220 3.428874 16 6 0 -1.492522 7.854229 5.793693 17 6 0 -2.206033 7.240171 8.036225 18 6 0 -0.887202 7.011794 7.763670 19 6 0 2.993717 4.748839 11.278677 20 6 0 0.112502 6.436673 8.682817 21 6 0 -0.104920 6.412609 10.065322 22 6 0 0.834160 5.857643 10.919694 23 6 0 2.016730 5.323069 10.396640 24 6 0 2.249648 5.351328 9.017811 25 6 0 1.301607 5.905105 8.171601 26 6 0 0.050718 9.656785 2.740815 27 6 0 1.176456 9.341433 1.982410 28 6 0 1.295294 9.822037 0.688307 29 6 0 0.327039 10.619320 0.100341 30 6 0 -0.801631 10.940797 0.845922 31 6 0 -0.918371 10.458476 2.138015 32 1 0 4.028801 11.781369 6.041947 33 1 0 0.858204 12.485127 3.442104 34 1 0 0.938908 7.978462 5.313672 35 1 0 -2.220437 8.942553 4.126739 36 1 0 -2.753946 7.027341 8.941869 37 1 0 -1.006064 6.846902 10.484577 38 1 0 0.661367 5.844254 11.989710 39 1 0 3.168027 4.938916 8.615845 40 1 0 1.476369 5.924399 7.102374 41 1 0 1.956655 8.728656 2.413364 42 1 0 0.456213 10.978473 -0.913357 43 1 0 -1.590924 11.560803 0.437837 44 1 0 -0.943686 11.046090 4.885632 45 1 0 -0.221437 10.056413 6.167724 46 1 0 -0.473943 6.482391 3.610612 47 1 0 -2.250565 6.482283 3.596852 48 1 0 -1.354443 7.413688 2.384653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886443 0.000000 3 F 8.726437 5.419546 0.000000 4 O 4.656053 4.243229 4.784643 0.000000 5 N 5.459580 3.888339 5.519181 2.833003 0.000000 6 N 5.960182 5.195688 6.135297 3.098935 1.351924 7 N 7.649174 5.319992 5.424889 4.431762 2.190402 8 N 2.553792 5.242021 7.434842 2.780609 4.359876 9 N 9.350755 12.650798 13.168978 9.009442 10.095327 10 C 7.239772 5.846957 6.033033 4.034654 2.081781 11 C 6.608352 4.013534 5.061426 3.746327 1.345861 12 C 4.091763 3.024424 5.797189 2.419672 1.445403 13 C 4.033887 2.886154 4.877743 1.402122 2.487123 14 C 2.847312 2.997617 5.891649 2.439631 3.844850 15 C 3.720381 3.815146 5.636187 2.944704 5.042367 16 C 1.735117 4.209538 7.182103 2.950091 4.268566 17 C 1.718877 6.304901 9.546349 4.999046 5.921737 18 C 2.540448 6.319910 8.804321 4.095525 5.323809 19 C 8.194164 11.537925 12.271666 7.979235 9.101618 20 C 3.987054 7.603540 9.503068 4.766119 6.015224 21 C 4.706210 8.672675 10.838124 6.074573 6.981152 22 C 6.080261 9.898007 11.634347 6.957545 7.881542 23 C 6.762721 10.174956 11.228936 6.763096 7.935258 24 C 6.292408 9.285168 9.945522 5.617219 7.098149 25 C 4.975426 7.970403 9.011727 4.487540 6.090172 26 C 5.259644 2.375616 3.621337 2.354912 2.986437 27 C 6.427757 3.624193 2.346235 2.640919 3.600633 28 C 7.597039 4.077289 1.342263 4.025416 4.604495 29 C 7.835336 3.615370 2.349358 4.938397 5.082538 30 C 6.912105 2.342800 3.606434 4.791335 4.665558 31 C 5.588150 1.356027 4.063820 3.681328 3.656130 32 H 8.031856 6.921946 6.678301 4.766116 3.123132 33 H 6.782257 3.395162 4.818264 4.214627 2.134647 34 H 4.155585 4.786573 5.732841 0.972480 3.190468 35 H 2.843409 2.271471 6.225970 3.355773 4.121956 36 H 2.455862 7.214270 10.624910 6.061845 6.846718 37 H 4.433993 8.670257 11.353877 6.571970 7.222956 38 H 6.780591 10.751066 12.671883 7.974066 8.718152 39 H 7.115263 9.735202 9.797396 5.807177 7.434047 40 H 4.912879 7.366756 8.021954 3.651028 5.615980 41 H 6.573619 4.512091 2.588929 2.240883 3.710283 42 H 8.869801 4.502198 2.592351 5.981276 6.044400 43 H 7.347680 2.554064 4.505233 5.760738 5.401254 44 H 4.135032 2.330424 6.127819 3.358913 2.077029 45 H 3.528570 3.861679 6.737910 2.719149 2.041219 46 H 4.214381 4.655934 5.523091 2.601603 5.155408 47 H 3.473386 4.392244 6.613763 3.931057 5.953217 48 H 4.613668 3.484754 4.916331 3.335425 5.240013 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441894 6.403686 0.000000 9 N 9.104575 11.182922 7.626752 0.000000 10 C 1.319752 1.359460 5.723262 9.871172 0.000000 11 C 2.204434 1.319378 5.634073 11.260372 2.086135 12 C 2.432267 3.600479 3.344657 9.971331 3.469396 13 C 3.305755 4.368193 2.961320 9.982323 4.271638 14 C 4.623519 5.865006 2.476137 10.041744 5.719105 15 C 5.743374 6.869819 3.183138 10.375424 6.752332 16 C 4.730921 6.420702 1.301997 8.886631 5.989523 17 C 6.040665 8.046870 2.304973 7.760695 7.359135 18 C 5.239388 7.352392 1.379461 6.863598 6.542347 19 C 8.177845 10.315107 6.484462 1.159420 9.030556 20 C 5.602644 7.831898 2.463179 5.388915 6.823803 21 C 6.480138 8.736965 3.725845 4.831305 7.663592 22 C 7.191471 9.445660 4.870803 3.508374 8.264820 23 C 7.127231 9.330775 5.081002 2.595466 8.101629 24 C 6.334699 8.484074 4.247695 3.511232 7.305508 25 C 5.522270 7.695732 2.868431 4.834149 6.626566 26 C 4.020050 4.286143 4.427757 11.329749 4.613301 27 C 4.367128 4.326185 5.198905 11.513054 4.689719 28 C 5.435682 4.868470 6.550229 12.830399 5.513512 29 C 6.128847 5.347087 7.216636 13.909504 6.199078 30 C 5.887610 5.310823 6.686549 13.767528 6.141234 31 C 4.901439 4.801128 5.354354 12.542159 5.398306 32 H 2.098380 2.150395 6.350520 9.574717 1.080539 33 H 3.232473 2.146915 6.115710 12.202460 3.146022 34 H 3.212646 4.941417 1.960340 8.143973 4.318750 35 H 5.104890 6.114233 3.317388 10.935162 6.144799 36 H 6.909222 8.944500 3.347115 7.715658 8.217039 37 H 6.837672 9.056083 4.064107 5.635123 8.049735 38 H 8.006659 10.246887 5.828339 3.487882 9.050229 39 H 6.605282 8.632703 4.888553 3.493145 7.450558 40 H 5.142025 7.194528 2.523622 5.648776 6.215572 41 H 4.151488 4.379176 4.951126 10.715926 4.479005 42 H 7.066574 6.056226 8.291737 14.913582 7.010157 43 H 6.685170 5.999069 7.442737 14.673244 6.918149 44 H 3.256685 3.977601 4.043254 10.887896 4.123888 45 H 2.505035 4.191726 2.731809 9.124703 3.742364 46 H 5.631643 6.881594 3.003828 9.653052 6.619971 47 H 6.647484 7.870041 3.484799 10.568168 7.721676 48 H 6.080343 6.861177 4.186362 11.334222 6.941871 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336626 1.553673 0.000000 14 C 4.762016 2.550966 1.564252 0.000000 15 C 5.833510 3.921585 2.559087 1.535410 0.000000 16 C 5.437222 2.966181 2.521807 1.506225 2.487758 17 C 7.211985 4.770229 4.811730 3.916945 4.686605 18 C 6.651812 4.352382 4.260641 3.669835 4.361314 19 C 10.305153 8.899078 8.902494 8.914166 9.277629 20 C 7.349506 5.317523 5.267862 4.932938 5.495871 21 C 8.317121 6.335217 6.496785 6.138649 6.788377 22 C 9.185910 7.409308 7.560835 7.335598 7.902873 23 C 9.189396 7.607935 7.598936 7.531712 7.942834 24 C 8.321130 6.784895 6.581418 6.591862 6.877740 25 C 7.358444 5.597863 5.332412 5.232015 5.567017 26 C 3.216620 2.511577 1.526219 2.538023 3.006114 27 C 3.580940 3.564150 2.532108 3.629928 3.685468 28 C 4.220031 4.699076 3.806070 4.780684 4.691503 29 C 4.542566 5.060198 4.349726 5.134368 5.134216 30 C 4.255317 4.381181 3.848758 4.428267 4.667738 31 C 3.599593 3.107409 2.563106 3.124961 3.631351 32 H 3.129125 4.455199 5.201338 6.626724 7.605988 33 H 1.080601 2.859966 3.521814 4.816879 5.830551 34 H 4.312271 2.637333 1.925016 2.510571 3.102132 35 H 4.890796 2.755441 2.167092 1.092520 2.155599 36 H 8.137395 5.728437 5.870732 4.953820 5.686761 37 H 8.555230 6.479450 6.781948 6.302904 7.068891 38 H 10.013919 8.261030 8.516904 8.265689 8.884572 39 H 8.574064 7.250969 6.928473 7.068254 7.214770 40 H 6.824525 5.132211 4.629176 4.609166 4.786267 41 H 3.866259 3.800726 2.722468 3.871717 3.835255 42 H 5.366215 6.104452 5.432530 6.186617 6.103317 43 H 4.921722 5.064268 4.697789 5.102232 5.381330 44 H 2.748694 1.090823 2.189080 2.815711 4.233323 45 H 3.312156 1.090551 2.180853 2.756626 4.192755 46 H 5.999115 4.214094 2.776105 2.167617 1.091814 47 H 6.795984 4.718351 3.511373 2.173252 1.092586 48 H 5.799670 4.243676 2.823017 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226414 1.365928 0.000000 19 C 7.736591 6.614955 5.704189 0.000000 20 C 3.596193 2.537576 1.474789 4.229500 0.000000 21 C 4.717046 3.035914 2.503716 3.720472 1.399704 22 C 5.972913 4.412318 3.775664 2.453976 2.420678 23 C 6.317337 5.203707 4.268155 1.436048 2.793454 24 C 5.537445 4.938050 3.764286 2.455228 2.420246 25 C 4.154598 3.755565 2.486373 3.722111 1.399242 26 C 3.866635 6.242941 5.753672 10.278340 6.758722 27 C 4.884783 7.246048 6.565734 10.526868 7.380047 28 C 6.140778 8.539159 7.919691 11.864987 8.761957 29 C 6.585650 8.989625 8.556590 12.904609 9.549841 30 C 5.872365 8.207766 7.956105 12.711703 9.085136 31 C 4.525012 6.841377 6.597619 11.465430 7.750615 32 H 6.780050 7.966981 7.062596 8.828999 7.132838 33 H 5.700974 7.616106 7.188863 11.217061 8.037720 34 H 2.481473 4.224692 3.204936 7.087594 3.796209 35 H 2.119681 4.264082 4.328119 9.794124 5.699113 36 H 3.490837 1.079674 2.207516 6.609680 2.938115 37 H 4.822421 2.754816 2.728489 4.585925 2.160050 38 H 6.860749 5.079431 4.649799 2.673080 3.404079 39 H 6.179345 5.874713 4.633347 2.675293 3.403527 40 H 3.775076 4.020375 2.684437 4.596281 2.149502 41 H 4.907960 7.152631 6.297691 9.772831 6.925326 42 H 7.651339 10.057707 9.634838 13.924546 10.622271 43 H 6.514106 8.762518 8.651967 13.599471 9.855865 44 H 3.363595 5.099488 4.955990 9.799467 6.064724 45 H 2.570053 3.919329 3.501427 8.039241 4.420376 46 H 2.772235 4.812527 4.207011 8.592386 5.106200 47 H 2.698699 4.503822 4.416052 9.461383 5.608316 48 H 3.440159 5.718004 5.414208 10.252394 6.540134 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407959 1.399224 0.000000 24 C 2.787040 2.424277 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012322 9.052145 9.014319 7.922938 6.718129 27 C 8.692146 9.598385 9.362295 8.159017 7.080261 28 C 10.075377 10.982274 10.724407 9.501509 8.446424 29 C 10.825150 11.831701 11.701243 10.534204 9.397810 30 C 10.295010 11.401541 11.433207 10.360128 9.134953 31 C 8.937167 10.067617 10.158351 9.135147 7.878175 32 H 7.880279 8.311960 8.044962 7.305244 6.819347 33 H 9.037152 9.991921 10.050016 9.160553 8.115506 34 H 5.110739 5.994692 5.835184 4.726576 3.549382 35 H 6.792849 8.061729 8.388439 7.536654 6.163748 36 H 2.942343 4.260809 5.270697 5.277380 4.277877 37 H 1.084641 2.134101 3.386309 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405554 3.871895 39 H 3.871038 3.405688 2.155061 1.084011 2.148115 40 H 3.393801 3.871540 3.392016 2.143659 1.083586 41 H 8.256309 9.047672 8.679535 7.423673 6.446613 42 H 11.903503 12.899102 12.741069 11.554622 10.439837 43 H 11.018194 12.176880 12.292365 11.266035 10.008234 44 H 7.000134 8.154179 8.478693 7.726746 6.501435 45 H 5.336868 6.428466 6.730353 6.030513 4.854744 46 H 6.465627 7.451451 7.321042 6.159145 4.928332 47 H 6.815406 7.970553 8.111147 7.135670 5.820600 48 H 7.845772 8.947524 8.940214 7.825701 6.543637 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385571 0.000000 29 C 2.823992 2.428310 1.385237 0.000000 30 C 2.442499 2.786108 2.381924 1.390372 0.000000 31 C 1.394708 2.379138 2.721584 2.393539 1.384112 32 H 5.588960 5.528924 6.322381 7.096202 7.144110 33 H 3.023799 3.480633 3.855710 3.864033 3.446762 34 H 3.197693 3.607135 4.991972 5.875996 5.636106 35 H 2.754825 4.036848 4.995666 5.051046 4.095088 36 H 7.296107 8.320886 9.608744 10.028329 9.201686 37 H 8.305305 9.125400 10.493550 11.128372 10.474036 38 H 10.022492 10.613276 11.997764 12.816791 12.340953 39 H 8.154255 8.206763 9.497255 10.623182 10.590205 40 H 5.914928 6.162799 7.507638 8.508331 8.336469 41 H 2.145051 1.081632 2.146789 3.402989 3.867633 42 H 3.906950 3.403545 2.146329 1.083172 2.163020 43 H 3.409396 3.869070 3.378801 2.163071 1.083478 44 H 2.742125 3.978637 4.912115 4.969495 4.043577 45 H 3.460850 4.470141 5.690292 6.118074 5.425895 46 H 3.332956 3.680894 4.777375 5.484319 5.256260 47 H 4.013249 4.746118 5.673334 5.998726 5.435565 48 H 2.670733 3.206783 3.962177 4.280367 3.887646 31 32 33 34 35 31 C 0.000000 32 H 6.439351 0.000000 33 H 2.994025 4.160186 0.000000 34 H 4.436750 4.953779 4.880503 0.000000 35 H 2.819295 7.126000 4.743057 3.509950 0.000000 36 H 7.838013 8.775875 8.548829 5.263612 5.209428 37 H 9.094848 8.332815 9.212031 5.639292 6.803570 38 H 10.992839 9.053443 10.825965 7.014368 8.929198 39 H 9.440681 7.361049 9.436534 5.011203 8.075687 40 H 7.137050 6.476381 7.538094 2.776237 5.624058 41 H 3.366581 5.174888 4.046725 3.163919 4.519901 42 H 3.386849 7.860298 4.626191 6.928849 6.059042 43 H 2.134961 7.939522 3.984749 6.557971 4.567222 44 H 2.809863 5.157842 2.720553 3.624599 2.575049 45 H 4.109249 4.588661 3.807005 2.528574 3.066318 46 H 4.263251 7.366496 6.151086 2.671103 3.060887 47 H 4.439939 8.572587 6.761844 3.919026 2.516867 48 H 3.085729 7.837841 5.633250 3.762656 2.474315 36 37 38 39 40 36 H 0.000000 37 H 2.338289 0.000000 38 H 4.727938 2.459890 0.000000 39 H 6.287891 4.955361 4.299529 0.000000 40 H 4.742972 4.295670 4.955473 2.474566 0.000000 41 H 8.228342 8.801317 10.084838 7.368875 5.484646 42 H 11.092432 12.211513 13.888536 11.603270 9.530809 43 H 9.706877 11.113052 13.084247 11.548888 9.251669 44 H 5.990028 6.998947 8.950040 8.253377 6.082953 45 H 4.825428 5.436159 7.239969 6.608368 4.563951 46 H 5.823889 6.904159 8.479707 6.379547 4.038251 47 H 5.396266 7.008744 8.906543 7.545423 5.146839 48 H 6.716021 8.127200 9.939001 8.087335 5.699857 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950665 2.521032 0.000000 44 H 4.460335 5.965950 4.524017 0.000000 45 H 4.538970 7.172944 6.080321 1.773377 0.000000 46 H 3.519506 6.445638 6.091340 4.761689 4.401843 47 H 4.914015 6.919853 6.017132 4.919067 4.847799 48 H 3.562771 5.182957 4.587437 4.429216 4.751771 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773576 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327636 0.0729498 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5805542612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5381034421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000021 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 7.33D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 3095 1623. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3668 3667. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000570 0.000000056 -0.000000228 2 9 0.000000517 0.000000654 0.000000794 3 9 -0.000000457 0.000000468 0.000000100 4 8 0.000000114 0.000001425 -0.000000614 5 7 -0.000000932 -0.000000739 0.000000292 6 7 0.000000513 -0.000002310 0.000000378 7 7 0.000001256 -0.000001047 0.000000791 8 7 -0.000000504 -0.000000049 0.000000024 9 7 -0.000000039 -0.000001536 -0.000001708 10 6 -0.000000012 0.000002231 -0.000000189 11 6 0.000001057 -0.000000131 0.000001955 12 6 0.000001859 0.000000018 0.000000276 13 6 -0.000001438 0.000000124 -0.000000599 14 6 0.000001508 0.000001002 0.000000633 15 6 -0.000001122 0.000000780 -0.000000176 16 6 -0.000000570 -0.000000214 0.000000840 17 6 0.000000936 -0.000000078 0.000000455 18 6 0.000000584 -0.000000446 -0.000001383 19 6 -0.000001445 -0.000001973 -0.000001001 20 6 -0.000000498 -0.000000093 -0.000000612 21 6 -0.000000143 -0.000000180 -0.000000498 22 6 0.000000590 -0.000002022 -0.000000513 23 6 0.000001561 -0.000001364 -0.000000306 24 6 -0.000000467 -0.000001010 -0.000000437 25 6 -0.000000395 -0.000001695 -0.000001344 26 6 0.000000008 0.000000706 0.000000063 27 6 0.000000448 0.000000722 -0.000000580 28 6 -0.000000606 0.000001870 0.000000476 29 6 0.000000702 0.000000708 0.000000312 30 6 0.000000497 0.000000966 0.000000819 31 6 -0.000000888 0.000001664 0.000001042 32 1 0.000000549 -0.000001017 0.000000416 33 1 0.000000387 0.000000738 0.000000424 34 1 -0.000000426 -0.000000789 0.000000528 35 1 -0.000000188 0.000001072 0.000000119 36 1 -0.000000182 -0.000000082 0.000000437 37 1 -0.000000332 -0.000000974 -0.000000442 38 1 -0.000000011 -0.000001594 -0.000000647 39 1 -0.000000655 -0.000001206 -0.000001086 40 1 -0.000000300 -0.000000212 -0.000000426 41 1 -0.000000198 0.000000213 -0.000000044 42 1 -0.000000249 0.000001311 0.000000625 43 1 -0.000000118 0.000001190 0.000000850 44 1 0.000000204 0.000000120 0.000000619 45 1 0.000000412 0.000000347 0.000000423 46 1 -0.000000419 0.000000354 -0.000000355 47 1 -0.000000186 0.000001035 -0.000000339 48 1 -0.000000353 0.000000988 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002310 RMS 0.000000849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001199 RMS 0.000000329 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 DE= 1.32D-10 DEPred=-1.58D-11 R=-8.37D+00 Trust test=-8.37D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 1 Eigenvalues --- 0.00023 0.00228 0.00342 0.00436 0.00519 Eigenvalues --- 0.00647 0.00823 0.00887 0.00991 0.01388 Eigenvalues --- 0.01535 0.01623 0.01699 0.01827 0.01928 Eigenvalues --- 0.01939 0.02009 0.02060 0.02099 0.02144 Eigenvalues --- 0.02175 0.02183 0.02263 0.02304 0.02369 Eigenvalues --- 0.02466 0.02495 0.02554 0.02822 0.02904 Eigenvalues --- 0.02978 0.03510 0.03580 0.03997 0.04350 Eigenvalues --- 0.04447 0.04609 0.05024 0.05102 0.05367 Eigenvalues --- 0.05522 0.05741 0.05906 0.06571 0.06763 Eigenvalues --- 0.07326 0.07995 0.08322 0.08519 0.10615 Eigenvalues --- 0.10935 0.12152 0.12841 0.13020 0.13532 Eigenvalues --- 0.13927 0.14039 0.14467 0.14820 0.15088 Eigenvalues --- 0.15439 0.15606 0.15704 0.15945 0.16067 Eigenvalues --- 0.16154 0.16551 0.17289 0.17659 0.19435 Eigenvalues --- 0.20073 0.20134 0.20818 0.21328 0.21382 Eigenvalues --- 0.21693 0.22205 0.22325 0.22835 0.23295 Eigenvalues --- 0.23558 0.24227 0.24723 0.25149 0.25977 Eigenvalues --- 0.26940 0.27880 0.28900 0.29477 0.30528 Eigenvalues --- 0.30558 0.31713 0.32106 0.33021 0.33110 Eigenvalues --- 0.33487 0.34047 0.34322 0.34436 0.34784 Eigenvalues --- 0.34964 0.35135 0.35407 0.35519 0.35666 Eigenvalues --- 0.35684 0.35741 0.35810 0.36099 0.36686 Eigenvalues --- 0.36942 0.37476 0.37733 0.38698 0.39626 Eigenvalues --- 0.40356 0.41469 0.42420 0.43136 0.43411 Eigenvalues --- 0.44971 0.45606 0.46104 0.46552 0.46932 Eigenvalues --- 0.47944 0.48005 0.49647 0.49978 0.50746 Eigenvalues --- 0.51768 0.52056 0.52517 0.53383 0.56529 Eigenvalues --- 0.60124 0.63797 1.25059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 215 214 213 212 211 RFO step: Lambda=-6.41274668D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04492 0.34910 0.51207 0.07002 0.02388 Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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-3.11427 D88 0.01722 0.00000 0.00000 0.00000 -0.00001 0.01722 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D90 0.00181 0.00000 -0.00001 0.00000 -0.00001 0.00181 D91 0.00831 0.00000 0.00000 0.00000 0.00000 0.00831 D92 -3.12973 0.00000 -0.00001 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13978 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00537 0.00000 0.00000 0.00000 0.00000 -0.00537 D96 3.13858 0.00000 0.00001 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00001 -0.00012 D98 -3.13636 0.00000 -0.00001 0.00000 -0.00001 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00287 0.00000 -0.00001 0.00000 -0.00001 0.00286 D101 -3.10715 0.00000 0.00000 0.00000 -0.00001 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00001 3.13317 D105 -0.02554 0.00000 0.00000 0.00000 0.00001 -0.02554 D106 3.10527 0.00000 0.00001 0.00001 0.00001 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00001 -0.00185 D109 3.14047 0.00000 0.00001 0.00000 0.00001 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13150 0.00000 -0.00001 0.00000 -0.00001 -3.13151 D113 -3.14110 0.00000 -0.00001 0.00000 -0.00001 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00001 0.00000 0.00001 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00001 0.00000 0.00001 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 -0.00001 0.00124 D123 -0.00867 0.00000 -0.00001 0.00000 -0.00001 -0.00867 D124 -3.13968 0.00000 -0.00001 0.00000 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.295686D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989281 7.925920 6.668450 2 9 0 -2.028052 10.802620 2.837270 3 9 0 2.391040 9.503368 -0.018437 4 8 0 1.075309 8.397792 4.446912 5 7 0 1.120150 11.156043 5.091850 6 7 0 2.129782 10.893230 5.951660 7 7 0 2.734157 12.507223 4.485920 8 7 0 -0.506305 7.357949 6.483815 9 7 0 3.780767 4.283878 11.991853 10 6 0 3.069063 11.728007 5.548366 11 6 0 1.502063 12.113201 4.226211 12 6 0 -0.106722 10.393189 5.136837 13 6 0 -0.065836 9.168223 4.182016 14 6 0 -1.361370 8.310765 4.364324 15 6 0 -1.360465 7.093222 3.428870 16 6 0 -1.492524 7.854232 5.793690 17 6 0 -2.206018 7.240204 8.036235 18 6 0 -0.887192 7.011810 7.763669 19 6 0 2.993712 4.748813 11.278667 20 6 0 0.112509 6.436682 8.682815 21 6 0 -0.104907 6.412624 10.065320 22 6 0 0.834168 5.857642 10.919690 23 6 0 2.016731 5.323056 10.396634 24 6 0 2.249643 5.351308 9.017803 25 6 0 1.301604 5.905093 8.171594 26 6 0 0.050723 9.656783 2.740813 27 6 0 1.176463 9.341428 1.982410 28 6 0 1.295302 9.822024 0.688304 29 6 0 0.327044 10.619298 0.100332 30 6 0 -0.801627 10.940777 0.845910 31 6 0 -0.918367 10.458470 2.138008 32 1 0 4.028780 11.781401 6.041983 33 1 0 0.858187 12.485153 3.442134 34 1 0 0.938901 7.978446 5.313666 35 1 0 -2.220435 8.942557 4.126736 36 1 0 -2.753923 7.027394 8.941888 37 1 0 -1.006047 6.846925 10.484576 38 1 0 0.661376 5.844254 11.989706 39 1 0 3.168014 4.938884 8.615833 40 1 0 1.476364 5.924388 7.102367 41 1 0 1.956660 8.728649 2.413367 42 1 0 0.456214 10.978439 -0.913370 43 1 0 -1.590925 11.560771 0.437817 44 1 0 -0.943686 11.046086 4.885620 45 1 0 -0.221448 10.056416 6.167723 46 1 0 -0.473950 6.482387 3.610610 47 1 0 -2.250571 6.482290 3.596843 48 1 0 -1.354439 7.413692 2.384650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886440 0.000000 3 F 8.726434 5.419547 0.000000 4 O 4.656048 4.243229 4.784641 0.000000 5 N 5.459559 3.888344 5.519197 2.833003 0.000000 6 N 5.960161 5.195693 6.135310 3.098935 1.351925 7 N 7.649151 5.319996 5.424952 4.431786 2.190401 8 N 2.553792 5.242019 7.434832 2.780602 4.359867 9 N 9.350756 12.650801 13.168959 9.009435 10.095325 10 C 7.239751 5.846962 6.033077 4.034673 2.081781 11 C 6.608330 4.013539 5.061476 3.746344 1.345861 12 C 4.091747 3.024426 5.797193 2.419670 1.445401 13 C 4.033882 2.886154 4.877742 1.402122 2.487125 14 C 2.847314 2.997615 5.891645 2.439631 3.844846 15 C 3.720390 3.815140 5.636179 2.944707 5.042367 16 C 1.735116 4.209537 7.182099 2.950090 4.268560 17 C 1.718879 6.304896 9.546339 4.999035 5.921705 18 C 2.540449 6.319906 8.804308 4.095513 5.323787 19 C 8.194164 11.537932 12.271657 7.979235 9.101623 20 C 3.987054 7.603539 9.503055 4.766110 6.015208 21 C 4.706210 8.672673 10.838109 6.074563 6.981131 22 C 6.080261 9.898011 11.634337 6.957540 7.881533 23 C 6.762722 10.174963 11.228928 6.763096 7.935258 24 C 6.292410 9.285175 9.945514 5.617221 7.098156 25 C 4.975428 7.970407 9.011718 4.487539 6.090174 26 C 5.259643 2.375616 3.621337 2.354912 2.986442 27 C 6.427757 3.624195 2.346233 2.640919 3.600642 28 C 7.597039 4.077291 1.342262 4.025415 4.604509 29 C 7.835335 3.615372 2.349358 4.938395 5.082555 30 C 6.912103 2.342802 3.606433 4.791334 4.665573 31 C 5.588148 1.356026 4.063822 3.681328 3.656138 32 H 8.031835 6.921952 6.678347 4.766137 3.123132 33 H 6.782237 3.395167 4.818322 4.214647 2.134648 34 H 4.155577 4.786576 5.732837 0.972481 3.190483 35 H 2.843411 2.271467 6.225967 3.355772 4.121950 36 H 2.455863 7.214262 10.624901 6.061833 6.846676 37 H 4.433989 8.670253 11.353861 6.571956 7.222929 38 H 6.780590 10.751070 12.671873 7.974060 8.718142 39 H 7.115263 9.735209 9.797389 5.807182 7.434061 40 H 4.912881 7.366758 8.021943 3.651028 5.615984 41 H 6.573617 4.512093 2.588927 2.240883 3.710292 42 H 8.869797 4.502199 2.592352 5.981275 6.044421 43 H 7.347675 2.554066 4.505232 5.760737 5.401274 44 H 4.135019 2.330422 6.127818 3.358909 2.077027 45 H 3.528547 3.861678 6.737917 2.719155 2.041216 46 H 4.214388 4.655932 5.523086 2.601611 5.155414 47 H 3.473403 4.392233 6.613752 3.931060 5.953215 48 H 4.613679 3.484745 4.916318 3.335424 5.240011 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441887 6.403687 0.000000 9 N 9.104572 11.182926 7.626754 0.000000 10 C 1.319753 1.359459 5.723262 9.871176 0.000000 11 C 2.204435 1.319378 5.634070 11.260373 2.086135 12 C 2.432268 3.600476 3.344652 9.971333 3.469396 13 C 3.305757 4.368208 2.961315 9.982322 4.271651 14 C 4.623517 5.865014 2.476134 10.041743 5.719111 15 C 5.743374 6.869838 3.183136 10.375421 6.752348 16 C 4.730916 6.420702 1.301997 8.886633 5.989524 17 C 6.040630 8.046835 2.304972 7.760694 7.359100 18 C 5.239363 7.352371 1.379461 6.863599 6.542326 19 C 8.177851 10.315120 6.484467 1.159420 9.030569 20 C 5.602626 7.831885 2.463181 5.388916 6.823789 21 C 6.480113 8.736940 3.725847 4.831309 7.663567 22 C 7.191459 9.445649 4.870808 3.508378 8.264809 23 C 7.127231 9.330782 5.081009 2.595465 8.101636 24 C 6.334706 8.484093 4.247700 3.511228 7.305528 25 C 5.522272 7.695746 2.868435 4.834146 6.626580 26 C 4.020054 4.286167 4.427752 11.329744 4.613318 27 C 4.367133 4.326226 5.198899 11.513043 4.689748 28 C 5.435693 4.868520 6.550221 12.830386 5.513547 29 C 6.128862 5.347134 7.216629 13.909494 6.199111 30 C 5.887623 5.310856 6.686543 13.767523 6.141259 31 C 4.901446 4.801147 5.354351 12.542158 5.398320 32 H 2.098380 2.150395 6.350523 9.574723 1.080539 33 H 3.232475 2.146914 6.115709 12.202463 3.146022 34 H 3.212663 4.941450 1.960329 8.143968 4.318782 35 H 5.104886 6.114232 3.317386 10.935163 6.144799 36 H 6.909177 8.944451 3.347115 7.715656 8.216990 37 H 6.837641 9.056046 4.064108 5.635130 8.049699 38 H 8.006646 10.246871 5.828344 3.487890 9.050214 39 H 6.605300 8.632738 4.888558 3.493137 7.450593 40 H 5.142030 7.194550 2.523624 5.648772 6.215593 41 H 4.151494 4.379223 4.951118 10.715912 4.479040 42 H 7.066593 6.056282 8.291728 14.913571 7.010197 43 H 6.685188 5.999104 7.442729 14.673241 6.918177 44 H 3.256687 3.977588 4.043252 10.887905 4.123882 45 H 2.505039 4.191719 2.731810 9.124715 3.742363 46 H 5.631649 6.881625 3.003825 9.653046 6.619997 47 H 6.647484 7.870056 3.484803 10.568171 7.721689 48 H 6.080341 6.861196 4.186359 11.334215 6.941886 11 12 13 14 15 11 C 0.000000 12 C 2.525049 0.000000 13 C 3.336638 1.553672 0.000000 14 C 4.762021 2.550962 1.564251 0.000000 15 C 5.833524 3.921581 2.559086 1.535410 0.000000 16 C 5.437220 2.966177 2.521806 1.506224 2.487760 17 C 7.211952 4.770206 4.811720 3.916945 4.686616 18 C 6.651792 4.352367 4.260632 3.669833 4.361318 19 C 10.305162 8.899086 8.902499 8.914167 9.277630 20 C 7.349493 5.317515 5.267857 4.932937 5.495874 21 C 8.317099 6.335207 6.496779 6.138648 6.788381 22 C 9.185901 7.409308 7.560834 7.335599 7.902876 23 C 9.189400 7.607940 7.598939 7.531715 7.942837 24 C 8.321144 6.784903 6.581423 6.591864 6.877741 25 C 7.358453 5.597868 5.332414 5.232016 5.567018 26 C 3.216642 2.511577 1.526218 2.538023 3.006113 27 C 3.580975 3.564152 2.532108 3.629928 3.685468 28 C 4.220074 4.699079 3.806070 4.780683 4.691498 29 C 4.542609 5.060204 4.349726 5.134364 5.134205 30 C 4.255349 4.381188 3.848758 4.428263 4.667726 31 C 3.599612 3.107412 2.563106 3.124960 3.631345 32 H 3.129124 4.455199 5.201352 6.626732 7.606007 33 H 1.080602 2.859963 3.521828 4.816886 5.830567 34 H 4.312298 2.637343 1.925020 2.510565 3.102122 35 H 4.890794 2.755434 2.167090 1.092521 2.155598 36 H 8.137350 5.728408 5.870720 4.953820 5.686777 37 H 8.555198 6.479435 6.781938 6.302901 7.068893 38 H 10.013906 8.261028 8.516904 8.265690 8.884575 39 H 8.574089 7.250982 6.928480 7.068255 7.214768 40 H 6.824539 5.132216 4.629179 4.609166 4.786267 41 H 3.866297 3.800728 2.722469 3.871717 3.835256 42 H 5.366263 6.104460 5.432529 6.186611 6.103301 43 H 4.921756 5.064277 4.697787 5.102225 5.381311 44 H 2.748680 1.090823 2.189075 2.815704 4.233315 45 H 3.312148 1.090551 2.180857 2.756623 4.192755 46 H 5.999138 4.214095 2.776108 2.167618 1.091814 47 H 6.795993 4.718347 3.511371 2.173252 1.092585 48 H 5.799684 4.243670 2.823013 2.173453 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226414 1.365928 0.000000 19 C 7.736595 6.614952 5.704190 0.000000 20 C 3.596195 2.537574 1.474789 4.229501 0.000000 21 C 4.717048 3.035909 2.503716 3.720473 1.399704 22 C 5.972917 4.412315 3.775665 2.453976 2.420679 23 C 6.317342 5.203705 4.268157 1.436047 2.793456 24 C 5.537449 4.938048 3.764287 2.455228 2.420247 25 C 4.154602 3.755563 2.486373 3.722112 1.399243 26 C 3.866635 6.242935 5.753664 10.278342 6.758717 27 C 4.884782 7.246042 6.565725 10.526865 7.380039 28 C 6.140777 8.539152 7.919682 11.864984 8.761948 29 C 6.585647 8.989618 8.556581 12.904607 9.549833 30 C 5.872362 8.207760 7.956098 12.711705 9.085130 31 C 4.525011 6.841371 6.597613 11.465435 7.750612 32 H 6.780052 7.966946 7.062576 8.829016 7.132825 33 H 5.700973 7.616076 7.188846 11.217071 8.037710 34 H 2.481467 4.224678 3.204921 7.087596 3.796199 35 H 2.119681 4.264083 4.328118 9.794128 5.699114 36 H 3.490837 1.079674 2.207516 6.609673 2.938111 37 H 4.822420 2.754809 2.728488 4.585927 2.160049 38 H 6.860752 5.079426 4.649800 2.673080 3.404080 39 H 6.179349 5.874711 4.633347 2.675293 3.403527 40 H 3.775079 4.020375 2.684437 4.596282 2.149502 41 H 4.907959 7.152623 6.297680 9.772826 6.925315 42 H 7.651334 10.057699 9.634827 13.924543 10.622262 43 H 6.514100 8.762511 8.651960 13.599475 9.855860 44 H 3.363592 5.099470 4.955980 9.799480 6.064721 45 H 2.570049 3.919300 3.501412 8.039257 4.420372 46 H 2.772235 4.812536 4.207013 8.592383 5.106201 47 H 2.698703 4.503845 4.416066 9.461388 5.608327 48 H 3.440160 5.718015 5.414211 10.252392 6.540135 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424276 1.398649 0.000000 25 C 2.412895 2.787971 2.408522 1.386191 0.000000 26 C 8.012316 9.052143 9.014321 7.922940 6.718129 27 C 8.692137 9.598380 9.362293 8.159015 7.080258 28 C 10.075367 10.982268 10.724404 9.501506 8.446419 29 C 10.825141 11.831697 11.701241 10.534201 9.397806 30 C 10.295005 11.401541 11.433208 10.360128 9.134951 31 C 8.937162 10.067618 10.158355 9.135151 7.878177 32 H 7.880252 8.311949 8.044970 7.305267 6.819364 33 H 9.037133 9.991913 10.050022 9.160567 8.115516 34 H 5.110729 5.994688 5.835184 4.726577 3.549379 35 H 6.792850 8.061732 8.388444 7.536658 6.163751 36 H 2.942334 4.260800 5.270692 5.277377 4.277875 37 H 1.084641 2.134104 3.386311 3.871409 3.400322 38 H 2.147905 1.083961 2.155578 3.405554 3.871896 39 H 3.871038 3.405687 2.155062 1.084010 2.148114 40 H 3.393801 3.871540 3.392019 2.143660 1.083586 41 H 8.256296 9.047663 8.679529 7.423669 6.446607 42 H 11.903494 12.899098 12.741066 11.554618 10.439832 43 H 11.018190 12.176881 12.292368 11.266036 10.008233 44 H 7.000130 8.154184 8.478704 7.726758 6.501443 45 H 5.336860 6.428470 6.730366 6.030530 4.854757 46 H 6.465628 7.451451 7.321042 6.159143 4.928330 47 H 6.815418 7.970563 8.111155 7.135675 5.820605 48 H 7.845774 8.947525 8.940215 7.825699 6.543635 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406049 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721587 2.393541 1.384112 32 H 5.588978 5.528953 6.322416 7.096235 7.144134 33 H 3.023827 3.480675 3.855762 3.864087 3.446804 34 H 3.197695 3.607135 4.991971 5.875995 5.636106 35 H 2.754825 4.036849 4.995666 5.051043 4.095084 36 H 7.296099 8.320879 9.608737 10.028322 9.201679 37 H 8.305295 9.125388 10.493538 11.128362 10.474029 38 H 10.022490 10.613271 11.997758 12.816788 12.340953 39 H 8.154259 8.206764 9.497253 10.623181 10.590207 40 H 5.914928 6.162796 7.507632 8.508325 8.336465 41 H 2.145053 1.081632 2.146789 3.402988 3.867632 42 H 3.906949 3.403543 2.146328 1.083171 2.163018 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742118 3.978633 4.912113 4.969496 4.043579 45 H 3.460852 4.470146 5.690298 6.118081 5.425900 46 H 3.332960 3.680899 4.777373 5.484312 5.256252 47 H 4.013246 4.746117 5.673326 5.998710 5.435548 48 H 2.670728 3.206779 3.962168 4.280351 3.887628 31 32 33 34 35 31 C 0.000000 32 H 6.439366 0.000000 33 H 2.994050 4.160185 0.000000 34 H 4.436752 4.953813 4.880529 0.000000 35 H 2.819292 7.126001 4.743056 3.509946 0.000000 36 H 7.838006 8.775824 8.548788 5.263597 5.209430 37 H 9.094841 8.332776 9.212002 5.639279 6.803568 38 H 10.992840 9.053426 10.825954 7.014365 8.929201 39 H 9.440686 7.361091 9.436559 5.011206 8.075691 40 H 7.137051 6.476406 7.538109 2.776233 5.624060 41 H 3.366584 5.174924 4.046767 3.163918 4.519902 42 H 3.386850 7.860339 4.626250 6.928847 6.059037 43 H 2.134960 7.939549 3.984790 6.557971 4.567215 44 H 2.809859 5.157837 2.720536 3.624607 2.575039 45 H 4.109251 4.588662 3.806995 2.528593 3.066311 46 H 4.263250 7.366526 6.151112 2.671093 3.060888 47 H 4.439929 8.572604 6.761855 3.919017 2.516865 48 H 3.085719 7.837858 5.633268 3.762644 2.474316 36 37 38 39 40 36 H 0.000000 37 H 2.338274 0.000000 38 H 4.727926 2.459892 0.000000 39 H 6.287887 4.955361 4.299529 0.000000 40 H 4.742973 4.295669 4.955473 2.474566 0.000000 41 H 8.228333 8.801303 10.084829 7.368873 5.484641 42 H 11.092423 12.211502 13.888532 11.603267 9.530801 43 H 9.706869 11.113046 13.084250 11.548889 9.251665 44 H 5.990005 6.998939 8.950046 8.253392 6.082960 45 H 4.825392 5.436143 7.239971 6.608391 4.563965 46 H 5.823902 6.904159 8.479707 6.379542 4.038249 47 H 5.396296 7.008756 8.906553 7.545424 5.146843 48 H 6.716038 8.127201 9.939002 8.087330 5.699853 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460332 5.965952 4.524022 0.000000 45 H 4.538977 7.172951 6.080327 1.773376 0.000000 46 H 3.519510 6.445625 6.091325 4.761686 4.401848 47 H 4.914014 6.919831 6.017105 4.919058 4.847798 48 H 3.562768 5.182935 4.587412 4.429205 4.751769 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729497 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5801302624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5376795111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000006 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 6.77D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3524 703. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3048 2477. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000180 0.000000316 0.000000523 2 9 0.000000509 0.000000848 0.000000458 3 9 0.000000132 0.000000692 -0.000000342 4 8 0.000000197 0.000000484 -0.000000476 5 7 0.000000028 -0.000000243 -0.000000077 6 7 -0.000000194 -0.000000228 0.000000473 7 7 0.000001624 -0.000000040 0.000001232 8 7 -0.000000202 -0.000000357 0.000000299 9 7 -0.000000718 -0.000002221 -0.000001425 10 6 0.000000514 0.000000179 -0.000000549 11 6 0.000000633 -0.000000463 0.000001106 12 6 0.000000460 0.000000380 0.000000884 13 6 0.000000199 -0.000000129 0.000000715 14 6 -0.000000154 0.000000814 -0.000000481 15 6 -0.000000379 0.000000874 -0.000000481 16 6 0.000000308 -0.000000115 0.000000814 17 6 0.000000142 -0.000000095 0.000000135 18 6 0.000000036 -0.000000384 -0.000000935 19 6 0.000000363 -0.000001111 -0.000000981 20 6 0.000000080 -0.000000505 -0.000001027 21 6 -0.000000064 -0.000001199 -0.000000042 22 6 -0.000000240 -0.000000823 -0.000000748 23 6 0.000000221 -0.000001949 -0.000001597 24 6 -0.000000837 -0.000000992 -0.000000687 25 6 0.000000027 -0.000000609 -0.000000212 26 6 0.000000791 0.000000545 -0.000000472 27 6 -0.000000661 0.000000741 0.000000652 28 6 -0.000000538 0.000000948 0.000000964 29 6 -0.000000242 0.000001107 0.000000274 30 6 -0.000000156 0.000001143 0.000001119 31 6 0.000000190 0.000000772 0.000000781 32 1 0.000000517 -0.000001015 0.000000364 33 1 0.000000532 0.000000395 0.000000880 34 1 -0.000000613 0.000000235 -0.000000255 35 1 0.000000129 0.000000679 0.000000267 36 1 -0.000000226 -0.000000362 0.000000028 37 1 0.000000154 -0.000000934 -0.000000223 38 1 -0.000000017 -0.000001556 -0.000000657 39 1 -0.000000461 -0.000001219 -0.000001028 40 1 -0.000000337 -0.000000632 -0.000000613 41 1 -0.000000468 0.000000567 -0.000000093 42 1 -0.000000072 0.000001539 0.000000262 43 1 0.000000001 0.000001640 0.000000717 44 1 0.000000329 0.000000357 0.000000876 45 1 0.000000303 -0.000000266 0.000000010 46 1 -0.000000459 0.000000546 -0.000000339 47 1 -0.000000777 0.000000722 -0.000000181 48 1 -0.000000423 0.000000926 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002221 RMS 0.000000696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001069 RMS 0.000000247 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= -1.71D-10 DEPred=-1.30D-10 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00171 0.00264 0.00430 0.00574 0.00691 Eigenvalues --- 0.00779 0.00898 0.01012 0.01388 0.01395 Eigenvalues --- 0.01656 0.01681 0.01724 0.01881 0.01907 Eigenvalues --- 0.01942 0.02024 0.02072 0.02117 0.02136 Eigenvalues --- 0.02187 0.02228 0.02290 0.02326 0.02435 Eigenvalues --- 0.02498 0.02538 0.02615 0.02671 0.03081 Eigenvalues --- 0.03177 0.03440 0.03854 0.04193 0.04362 Eigenvalues --- 0.04593 0.04907 0.05174 0.05363 0.05447 Eigenvalues --- 0.05650 0.05983 0.06604 0.06970 0.07084 Eigenvalues --- 0.07416 0.08324 0.08498 0.08702 0.11201 Eigenvalues --- 0.11292 0.12171 0.13053 0.13210 0.13679 Eigenvalues --- 0.13861 0.14337 0.14667 0.14837 0.15065 Eigenvalues --- 0.15534 0.15603 0.15746 0.16186 0.16421 Eigenvalues --- 0.16741 0.17213 0.17905 0.18206 0.19413 Eigenvalues --- 0.20105 0.20317 0.20887 0.21044 0.21536 Eigenvalues --- 0.21670 0.22384 0.22627 0.22934 0.23413 Eigenvalues --- 0.24270 0.24716 0.25092 0.26058 0.26444 Eigenvalues --- 0.27305 0.27815 0.29681 0.29874 0.30131 Eigenvalues --- 0.30716 0.32191 0.32462 0.32859 0.33149 Eigenvalues --- 0.33897 0.34033 0.34164 0.34530 0.34788 Eigenvalues --- 0.35001 0.35209 0.35470 0.35533 0.35667 Eigenvalues --- 0.35682 0.35800 0.35876 0.36229 0.36689 Eigenvalues --- 0.36899 0.37387 0.37733 0.38674 0.39714 Eigenvalues --- 0.40676 0.41747 0.42730 0.42882 0.43948 Eigenvalues --- 0.44684 0.45870 0.46338 0.47306 0.47481 Eigenvalues --- 0.47938 0.48755 0.49351 0.50333 0.50797 Eigenvalues --- 0.51401 0.52114 0.52987 0.53595 0.56593 Eigenvalues --- 0.60577 0.63798 1.24536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 216 215 214 213 212 RFO step: Lambda=-3.24175470D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.26264 0.08963 0.22286 0.37960 0.04527 Iteration 1 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 -0.00001 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90520 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91796 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92716 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 0.00000 0.00000 -0.00001 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09226 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.892414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989280 7.925920 6.668453 2 9 0 -2.028055 10.802617 2.837266 3 9 0 2.391039 9.503370 -0.018437 4 8 0 1.075313 8.397805 4.446918 5 7 0 1.120151 11.156054 5.091846 6 7 0 2.129785 10.893238 5.951653 7 7 0 2.734163 12.507229 4.485914 8 7 0 -0.506305 7.357942 6.483817 9 7 0 3.780757 4.283875 11.991859 10 6 0 3.069068 11.728012 5.548358 11 6 0 1.502067 12.113210 4.226206 12 6 0 -0.106722 10.393198 5.136838 13 6 0 -0.065834 9.168231 4.182018 14 6 0 -1.361366 8.310770 4.364328 15 6 0 -1.360457 7.093224 3.428877 16 6 0 -1.492520 7.854233 5.793694 17 6 0 -2.206020 7.240195 8.036235 18 6 0 -0.887194 7.011800 7.763668 19 6 0 2.993709 4.748815 11.278669 20 6 0 0.112506 6.436673 8.682814 21 6 0 -0.104911 6.412617 10.065320 22 6 0 0.834167 5.857641 10.919689 23 6 0 2.016729 5.323054 10.396632 24 6 0 2.249640 5.351302 9.017802 25 6 0 1.301601 5.905086 8.171593 26 6 0 0.050723 9.656786 2.740813 27 6 0 1.176464 9.341432 1.982412 28 6 0 1.295299 9.822024 0.688305 29 6 0 0.327038 10.619292 0.100328 30 6 0 -0.801633 10.940771 0.845906 31 6 0 -0.918370 10.458467 2.138005 32 1 0 4.028788 11.781396 6.041971 33 1 0 0.858191 12.485166 3.442131 34 1 0 0.938897 7.978458 5.313670 35 1 0 -2.220432 8.942558 4.126738 36 1 0 -2.753928 7.027380 8.941886 37 1 0 -1.006049 6.846919 10.484577 38 1 0 0.661375 5.844255 11.989706 39 1 0 3.168010 4.938875 8.615832 40 1 0 1.476360 5.924377 7.102366 41 1 0 1.956663 8.728658 2.413370 42 1 0 0.456207 10.978430 -0.913375 43 1 0 -1.590933 11.560763 0.437812 44 1 0 -0.943687 11.046094 4.885624 45 1 0 -0.221444 10.056424 6.167723 46 1 0 -0.473941 6.482390 3.610621 47 1 0 -2.250563 6.482291 3.596852 48 1 0 -1.354432 7.413689 2.384656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886444 0.000000 3 F 8.726436 5.419546 0.000000 4 O 4.656050 4.243229 4.784643 0.000000 5 N 5.459567 3.888348 5.519195 2.832998 0.000000 6 N 5.960167 5.195695 6.135305 3.098923 1.351925 7 N 7.649161 5.320006 5.424951 4.431780 2.190403 8 N 2.553792 5.242027 7.434835 2.780609 4.359885 9 N 9.350751 12.650805 13.168967 9.009439 10.095338 10 C 7.239758 5.846968 6.033073 4.034664 2.081782 11 C 6.608340 4.013548 5.061476 3.746341 1.345860 12 C 4.091753 3.024430 5.797195 2.419667 1.445403 13 C 4.033885 2.886154 4.877743 1.402122 2.487124 14 C 2.847316 2.997615 5.891644 2.439631 3.844847 15 C 3.720390 3.815140 5.636178 2.944710 5.042367 16 C 1.735117 4.209541 7.182100 2.950092 4.268567 17 C 1.718878 6.304903 9.546342 4.999040 5.921722 18 C 2.540448 6.319913 8.804312 4.095519 5.323806 19 C 8.194159 11.537933 12.271659 7.979235 9.101632 20 C 3.987051 7.603545 9.503058 4.766114 6.015227 21 C 4.706206 8.672678 10.838112 6.074565 6.981147 22 C 6.080257 9.898013 11.634337 6.957539 7.881543 23 C 6.762718 10.174964 11.228928 6.763095 7.935268 24 C 6.292407 9.285178 9.945516 5.617224 7.098170 25 C 4.975426 7.970412 9.011722 4.487545 6.090191 26 C 5.259646 2.375616 3.621336 2.354913 2.986443 27 C 6.427759 3.624194 2.346234 2.640920 3.600640 28 C 7.597039 4.077288 1.342264 4.025415 4.604507 29 C 7.835335 3.615370 2.349359 4.938397 5.082558 30 C 6.912104 2.342800 3.606434 4.791335 4.665577 31 C 5.588150 1.356026 4.063821 3.681328 3.656142 32 H 8.031840 6.921957 6.678336 4.766120 3.123133 33 H 6.782250 3.395180 4.818325 4.214648 2.134648 34 H 4.155571 4.786570 5.732839 0.972481 3.190482 35 H 2.843413 2.271468 6.225966 3.355772 4.121953 36 H 2.455862 7.214269 10.624904 6.061838 6.846695 37 H 4.433988 8.670260 11.353865 6.571959 7.222944 38 H 6.780586 10.751072 12.671873 7.974059 8.718150 39 H 7.115261 9.735214 9.797393 5.807187 7.434077 40 H 4.912881 7.366766 8.021950 3.651040 5.616006 41 H 6.573619 4.512092 2.588928 2.240884 3.710288 42 H 8.869798 4.502198 2.592352 5.981276 6.044424 43 H 7.347677 2.554064 4.505233 5.760738 5.401278 44 H 4.135023 2.330430 6.127823 3.358908 2.077029 45 H 3.528554 3.861682 6.737916 2.719148 2.041219 46 H 4.214386 4.655933 5.523087 2.601614 5.155414 47 H 3.473400 4.392232 6.613751 3.931063 5.953216 48 H 4.613678 3.484747 4.916317 3.335427 5.240013 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441901 6.403703 0.000000 9 N 9.104585 11.182939 7.626750 0.000000 10 C 1.319754 1.359458 5.723276 9.871190 0.000000 11 C 2.204434 1.319379 5.634087 11.260386 2.086134 12 C 2.432267 3.600480 3.344667 9.971340 3.469398 13 C 3.305753 4.368209 2.961324 9.982325 4.271648 14 C 4.623513 5.865016 2.476135 10.041740 5.719110 15 C 5.743369 6.869840 3.183129 10.375412 6.752345 16 C 4.730919 6.420710 1.301996 8.886628 5.989528 17 C 6.040646 8.046852 2.304972 7.760689 7.359116 18 C 5.239381 7.352390 1.379460 6.863595 6.542344 19 C 8.177859 10.315128 6.484462 1.159420 9.030578 20 C 5.602644 7.831903 2.463179 5.388913 6.823807 21 C 6.480129 8.736956 3.725845 4.831305 7.663584 22 C 7.191470 9.445659 4.870804 3.508373 8.264820 23 C 7.127241 9.330792 5.081003 2.595465 8.101646 24 C 6.334721 8.484107 4.247696 3.511230 7.305542 25 C 5.522290 7.695763 2.868433 4.834146 6.626596 26 C 4.020051 4.286171 4.427759 11.329748 4.613317 27 C 4.367128 4.326225 5.198903 11.513048 4.689743 28 C 5.435688 4.868521 6.550224 12.830392 5.513544 29 C 6.128862 5.347141 7.216633 13.909500 6.199114 30 C 5.887625 5.310867 6.686548 13.767529 6.141265 31 C 4.901447 4.801157 5.354356 12.542162 5.398325 32 H 2.098380 2.150395 6.350531 9.574734 1.080540 33 H 3.232474 2.146914 6.115728 12.202476 3.146022 34 H 3.212659 4.941451 1.960330 8.143975 4.318781 35 H 5.104886 6.114238 3.317388 10.935161 6.144801 36 H 6.909196 8.944471 3.347115 7.715651 8.217010 37 H 6.837657 9.056062 4.064107 5.635123 8.049716 38 H 8.006655 10.246881 5.828339 3.487884 9.050224 39 H 6.605315 8.632753 4.888554 3.493143 7.450609 40 H 5.142051 7.194570 2.523623 5.648773 6.215613 41 H 4.151485 4.379218 4.951122 10.715917 4.479032 42 H 7.066593 6.056289 8.291732 14.913577 7.010201 43 H 6.685191 5.999116 7.442735 14.673247 6.918184 44 H 3.256687 3.977596 4.043265 10.887909 4.123886 45 H 2.505039 4.191723 2.731825 9.124720 3.742365 46 H 5.631643 6.881625 3.003814 9.653035 6.619992 47 H 6.647480 7.870058 3.484791 10.568160 7.721687 48 H 6.080337 6.861199 4.186353 11.334208 6.941884 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336641 1.553672 0.000000 14 C 4.762024 2.550963 1.564250 0.000000 15 C 5.833527 3.921583 2.559086 1.535411 0.000000 16 C 5.437229 2.966183 2.521809 1.506225 2.487757 17 C 7.211969 4.770218 4.811725 3.916947 4.686611 18 C 6.651811 4.352381 4.260639 3.669834 4.361310 19 C 10.305170 8.899090 8.902499 8.914163 9.277620 20 C 7.349510 5.317527 5.267862 4.932936 5.495864 21 C 8.317114 6.335216 6.496782 6.138646 6.788372 22 C 9.185910 7.409312 7.560834 7.335596 7.902867 23 C 9.189410 7.607945 7.598939 7.531710 7.942826 24 C 8.321157 6.784912 6.581427 6.591861 6.877730 25 C 7.358470 5.597880 5.332420 5.232015 5.567008 26 C 3.216646 2.511579 1.526219 2.538022 3.006113 27 C 3.580976 3.564153 2.532109 3.629927 3.685468 28 C 4.220075 4.699080 3.806069 4.780680 4.691495 29 C 4.542615 5.060208 4.349726 5.134362 5.134203 30 C 4.255359 4.381192 3.848759 4.428261 4.667724 31 C 3.599621 3.107416 2.563107 3.124958 3.631343 32 H 3.129125 4.455199 5.201345 6.626726 7.605996 33 H 1.080602 2.859969 3.521834 4.816893 5.830576 34 H 4.312298 2.637339 1.925015 2.510556 3.102114 35 H 4.890800 2.755437 2.167090 1.092521 2.155599 36 H 8.137370 5.728421 5.870726 4.953822 5.686770 37 H 8.555213 6.479444 6.781942 6.302901 7.068887 38 H 10.013915 8.261032 8.516903 8.265686 8.884566 39 H 8.574104 7.250993 6.928485 7.068253 7.214758 40 H 6.824560 5.132233 4.629189 4.609167 4.786257 41 H 3.866294 3.800728 2.722469 3.871716 3.835256 42 H 5.366270 6.104463 5.432530 6.186609 6.103299 43 H 4.921766 5.064281 4.697789 5.102224 5.381310 44 H 2.748687 1.090823 2.189077 2.815707 4.233320 45 H 3.312151 1.090551 2.180854 2.756622 4.192754 46 H 5.999141 4.214096 2.776110 2.167618 1.091814 47 H 6.795997 4.718348 3.511372 2.173253 1.092585 48 H 5.799689 4.243673 2.823015 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226412 1.365927 0.000000 19 C 7.736590 6.614947 5.704186 0.000000 20 C 3.596192 2.537572 1.474788 4.229499 0.000000 21 C 4.717044 3.035907 2.503715 3.720470 1.399704 22 C 5.972912 4.412312 3.775663 2.453973 2.420679 23 C 6.317336 5.203702 4.268153 1.436046 2.793454 24 C 5.537445 4.938046 3.764284 2.455229 2.420246 25 C 4.154599 3.755562 2.486372 3.722111 1.399243 26 C 3.866637 6.242940 5.753670 10.278343 6.758722 27 C 4.884784 7.246045 6.565729 10.526866 7.380042 28 C 6.140777 8.539154 7.919685 11.864985 8.761950 29 C 6.585648 8.989621 8.556585 12.904609 9.549837 30 C 5.872363 8.207764 7.956103 12.711706 9.085135 31 C 4.525013 6.841376 6.597619 11.465436 7.750616 32 H 6.780052 7.966958 7.062589 8.829020 7.132839 33 H 5.700985 7.616095 7.188866 11.217080 8.037728 34 H 2.481460 4.224677 3.204923 7.087599 3.796203 35 H 2.119682 4.264084 4.328119 9.794124 5.699113 36 H 3.490837 1.079674 2.207517 6.609670 2.938111 37 H 4.822418 2.754809 2.728490 4.585923 2.160051 38 H 6.860746 5.079423 4.649798 2.673078 3.404079 39 H 6.179346 5.874708 4.633344 2.675295 3.403526 40 H 3.775078 4.020374 2.684436 4.596280 2.149502 41 H 4.907960 7.152626 6.297684 9.772826 6.925318 42 H 7.651335 10.057702 9.634831 13.924545 10.622266 43 H 6.514102 8.762515 8.651965 13.599476 9.855864 44 H 3.363598 5.099480 4.955992 9.799481 6.064731 45 H 2.570054 3.919314 3.501428 8.039259 4.420385 46 H 2.772231 4.812528 4.207001 8.592371 5.106188 47 H 2.698698 4.503835 4.416052 9.461376 5.608314 48 H 3.440158 5.718011 5.414204 10.252383 6.540127 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399224 0.000000 24 C 2.787040 2.424277 1.398648 0.000000 25 C 2.412895 2.787970 2.408519 1.386190 0.000000 26 C 8.012319 9.052144 9.014321 7.922943 6.718134 27 C 8.692139 9.598380 9.362292 8.159017 7.080262 28 C 10.075369 10.982268 10.724402 9.501508 8.446423 29 C 10.825144 11.831698 11.701242 10.534204 9.397810 30 C 10.295008 11.401542 11.433209 10.360131 9.134956 31 C 8.937166 10.067619 10.158355 9.135153 7.878181 32 H 7.880266 8.311956 8.044976 7.305276 6.819374 33 H 9.037148 9.991924 10.050032 9.160582 8.115533 34 H 5.110731 5.994688 5.835186 4.726583 3.549388 35 H 6.792848 8.061729 8.388439 7.536656 6.163750 36 H 2.942334 4.260800 5.270691 5.277376 4.277875 37 H 1.084641 2.134101 3.386309 3.871410 3.400323 38 H 2.147904 1.083961 2.155579 3.405555 3.871896 39 H 3.871038 3.405689 2.155061 1.084010 2.148113 40 H 3.393802 3.871540 3.392016 2.143658 1.083586 41 H 8.256299 9.047663 8.679529 7.423671 6.446612 42 H 11.903498 12.899099 12.741066 11.554621 10.439836 43 H 11.018193 12.176882 12.292369 11.266039 10.008238 44 H 7.000136 8.154186 8.478706 7.726765 6.501453 45 H 5.336869 6.428474 6.730370 6.030538 4.854769 46 H 6.465616 7.451439 7.321028 6.159129 4.928317 47 H 6.815406 7.970552 8.111142 7.135662 5.820593 48 H 7.845766 8.947516 8.940204 7.825689 6.543626 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428310 1.385237 0.000000 30 C 2.442499 2.786108 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721584 2.393540 1.384112 32 H 5.588973 5.528942 6.322408 7.096235 7.144138 33 H 3.023836 3.480681 3.855767 3.864097 3.446818 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754825 4.036848 4.995663 5.051041 4.095083 36 H 7.296105 8.320883 9.608739 10.028326 9.201683 37 H 8.305300 9.125392 10.493541 11.128367 10.474034 38 H 10.022491 10.613270 11.997757 12.816788 12.340954 39 H 8.154263 8.206767 9.497256 10.623185 10.590211 40 H 5.914936 6.162803 7.507638 8.508332 8.336472 41 H 2.145052 1.081632 2.146789 3.402990 3.867633 42 H 3.906949 3.403545 2.146329 1.083171 2.163019 43 H 3.409395 3.869070 3.378800 2.163071 1.083478 44 H 2.742125 3.978638 4.912118 4.969503 4.043587 45 H 3.460852 4.470145 5.690297 6.118082 5.425903 46 H 3.332961 3.680900 4.777373 5.484312 5.256252 47 H 4.013245 4.746116 5.673323 5.998707 5.435545 48 H 2.670729 3.206778 3.962166 4.280349 3.887627 31 32 33 34 35 31 C 0.000000 32 H 6.439368 0.000000 33 H 2.994064 4.160186 0.000000 34 H 4.436748 4.953806 4.880532 0.000000 35 H 2.819291 7.126000 4.743066 3.509937 0.000000 36 H 7.838011 8.775842 8.548809 5.263597 5.209431 37 H 9.094846 8.332791 9.212018 5.639280 6.803569 38 H 10.992841 9.053434 10.825963 7.014364 8.929197 39 H 9.440690 7.361100 9.436575 5.011215 8.075689 40 H 7.137057 6.476419 7.538130 2.776248 5.624061 41 H 3.366583 5.174907 4.046769 3.163920 4.519902 42 H 3.386849 7.860339 4.626259 6.928847 6.059036 43 H 2.134960 7.939556 3.984804 6.557968 4.567214 44 H 2.809868 5.157840 2.720545 3.624602 2.575044 45 H 4.109254 4.588662 3.807000 2.528585 3.066312 46 H 4.263250 7.366512 6.151120 2.671087 3.060888 47 H 4.439926 8.572595 6.761863 3.919009 2.516864 48 H 3.085718 7.837849 5.633279 3.762638 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338277 0.000000 38 H 4.727926 2.459889 0.000000 39 H 6.287886 4.955362 4.299530 0.000000 40 H 4.742972 4.295671 4.955473 2.474565 0.000000 41 H 8.228337 8.801306 10.084828 7.368877 5.484649 42 H 11.092427 12.211507 13.888533 11.603271 9.530807 43 H 9.706873 11.113051 13.084251 11.548894 9.251672 44 H 5.990016 6.998945 8.950046 8.253401 6.082974 45 H 4.825407 5.436153 7.239974 6.608400 4.563980 46 H 5.823894 6.904151 8.479695 6.379529 4.038235 47 H 5.396285 7.008747 8.906541 7.545411 5.146830 48 H 6.716032 8.127197 9.938994 8.087320 5.699845 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950665 2.521031 0.000000 44 H 4.460335 5.965960 4.524030 0.000000 45 H 4.538974 7.172953 6.080330 1.773375 0.000000 46 H 3.519512 6.445626 6.091326 4.761690 4.401846 47 H 4.914015 6.919828 6.017103 4.919061 4.847797 48 H 3.562768 5.182934 4.587413 4.429213 4.751769 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773576 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327628 0.0729497 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5794003013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5369495777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.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 9.44D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1286 223. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3666 3517. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000000144 0.000000452 -0.000000101 2 9 0.000000223 0.000000720 0.000000924 3 9 -0.000000706 0.000000933 0.000000289 4 8 -0.000000351 -0.000000082 -0.000000118 5 7 -0.000000097 -0.000000753 0.000000622 6 7 0.000000254 0.000000016 0.000000660 7 7 0.000000148 -0.000000325 0.000000752 8 7 0.000000265 0.000000333 -0.000000255 9 7 -0.000000526 -0.000001781 -0.000001570 10 6 0.000000610 -0.000001109 -0.000000018 11 6 0.000000985 0.000000263 0.000000790 12 6 0.000001019 0.000000731 -0.000000343 13 6 0.000000033 0.000000714 -0.000000080 14 6 -0.000000263 -0.000000365 0.000000154 15 6 -0.000000596 0.000000997 -0.000000384 16 6 -0.000000813 0.000000408 0.000000105 17 6 -0.000000283 -0.000000074 0.000000042 18 6 -0.000000065 -0.000000372 -0.000000303 19 6 0.000000468 -0.000002108 -0.000000840 20 6 0.000000314 -0.000000663 -0.000000262 21 6 0.000000110 -0.000000759 -0.000000458 22 6 0.000000021 -0.000001494 -0.000001062 23 6 0.000000069 -0.000001586 -0.000000389 24 6 -0.000000208 -0.000001245 -0.000000168 25 6 -0.000000681 -0.000000669 -0.000000993 26 6 -0.000000216 0.000000869 0.000000421 27 6 -0.000000527 0.000000700 0.000000479 28 6 0.000000281 0.000000953 -0.000000764 29 6 0.000000299 0.000000946 0.000000517 30 6 0.000000145 0.000001097 0.000000772 31 6 0.000000274 0.000001161 0.000000954 32 1 0.000000253 -0.000000577 0.000000412 33 1 0.000000521 0.000000335 0.000000902 34 1 0.000000308 -0.000000327 -0.000000021 35 1 0.000000021 0.000000870 0.000000293 36 1 0.000000073 -0.000000250 0.000000012 37 1 -0.000000142 -0.000000856 -0.000000508 38 1 0.000000222 -0.000001535 -0.000000639 39 1 -0.000000367 -0.000001160 -0.000001011 40 1 -0.000000398 -0.000000454 -0.000000735 41 1 -0.000000211 0.000000420 -0.000000040 42 1 -0.000000087 0.000001407 0.000000539 43 1 0.000000003 0.000001485 0.000000833 44 1 0.000000314 0.000000459 0.000000648 45 1 0.000000518 -0.000000154 0.000000625 46 1 -0.000000550 0.000000567 -0.000000400 47 1 -0.000000479 0.000000842 -0.000000173 48 1 -0.000000329 0.000001019 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001228 RMS 0.000000212 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 DE= 1.81D-10 DEPred=-3.89D-11 R=-4.66D+00 Trust test=-4.66D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00207 0.00433 0.00461 0.00607 0.00759 Eigenvalues --- 0.00834 0.00900 0.01055 0.01418 0.01616 Eigenvalues --- 0.01696 0.01796 0.01878 0.01904 0.01952 Eigenvalues --- 0.02027 0.02056 0.02085 0.02123 0.02185 Eigenvalues --- 0.02196 0.02305 0.02326 0.02409 0.02439 Eigenvalues --- 0.02527 0.02580 0.02634 0.03037 0.03142 Eigenvalues --- 0.03458 0.03644 0.04135 0.04412 0.04561 Eigenvalues --- 0.04765 0.05095 0.05268 0.05450 0.05507 Eigenvalues --- 0.05799 0.06306 0.06621 0.06953 0.07171 Eigenvalues --- 0.07661 0.08360 0.08603 0.08859 0.11167 Eigenvalues --- 0.11764 0.13009 0.13177 0.13221 0.13735 Eigenvalues --- 0.14163 0.14496 0.14777 0.15050 0.15407 Eigenvalues --- 0.15542 0.15721 0.15751 0.16428 0.16814 Eigenvalues --- 0.17177 0.17654 0.18109 0.19231 0.20159 Eigenvalues --- 0.20336 0.20436 0.21107 0.21196 0.21572 Eigenvalues --- 0.21895 0.22526 0.22742 0.23183 0.23445 Eigenvalues --- 0.24352 0.24871 0.25789 0.26191 0.26623 Eigenvalues --- 0.28015 0.28445 0.29851 0.30309 0.31167 Eigenvalues --- 0.31515 0.32356 0.32788 0.33180 0.33627 Eigenvalues --- 0.34030 0.34189 0.34514 0.34640 0.34827 Eigenvalues --- 0.35041 0.35425 0.35494 0.35621 0.35689 Eigenvalues --- 0.35734 0.35965 0.36120 0.36451 0.36795 Eigenvalues --- 0.37006 0.37730 0.37830 0.38784 0.39657 Eigenvalues --- 0.40760 0.41805 0.42892 0.43482 0.43946 Eigenvalues --- 0.45095 0.45929 0.46307 0.47164 0.47866 Eigenvalues --- 0.48434 0.49592 0.49606 0.50394 0.51582 Eigenvalues --- 0.52028 0.52261 0.53255 0.53998 0.57081 Eigenvalues --- 0.61090 0.64054 1.24951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 217 216 215 214 213 RFO step: Lambda=-2.39474460D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20888 0.16033 0.03491 0.32276 0.27312 Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.079887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989285 7.925915 6.668451 2 9 0 -2.028053 10.802615 2.837272 3 9 0 2.391042 9.503375 -0.018433 4 8 0 1.075309 8.397795 4.446916 5 7 0 1.120151 11.156045 5.091846 6 7 0 2.129782 10.893231 5.951656 7 7 0 2.734165 12.507215 4.485910 8 7 0 -0.506308 7.357945 6.483816 9 7 0 3.780767 4.283892 11.991859 10 6 0 3.069068 11.728001 5.548357 11 6 0 1.502069 12.113198 4.226203 12 6 0 -0.106721 10.393191 5.136839 13 6 0 -0.065836 9.168225 4.182018 14 6 0 -1.361371 8.310766 4.364326 15 6 0 -1.360466 7.093224 3.428871 16 6 0 -1.492526 7.854230 5.793692 17 6 0 -2.206023 7.240193 8.036234 18 6 0 -0.887196 7.011802 7.763667 19 6 0 2.993717 4.748827 11.278668 20 6 0 0.112506 6.436678 8.682813 21 6 0 -0.104910 6.412620 10.065319 22 6 0 0.834168 5.857645 10.919688 23 6 0 2.016733 5.323061 10.396632 24 6 0 2.249643 5.351311 9.017802 25 6 0 1.301603 5.905093 8.171592 26 6 0 0.050724 9.656784 2.740815 27 6 0 1.176465 9.341433 1.982414 28 6 0 1.295303 9.822029 0.688309 29 6 0 0.327044 10.619301 0.100335 30 6 0 -0.801628 10.940778 0.845914 31 6 0 -0.918368 10.458469 2.138011 32 1 0 4.028785 11.781388 6.041973 33 1 0 0.858194 12.485152 3.442126 34 1 0 0.938897 7.978448 5.313668 35 1 0 -2.220434 8.942559 4.126736 36 1 0 -2.753930 7.027377 8.941885 37 1 0 -1.006052 6.846917 10.484574 38 1 0 0.661377 5.844259 11.989705 39 1 0 3.168014 4.938888 8.615832 40 1 0 1.476362 5.924385 7.102366 41 1 0 1.956663 8.728657 2.413372 42 1 0 0.456214 10.978443 -0.913367 43 1 0 -1.590927 11.560772 0.437820 44 1 0 -0.943688 11.046088 4.885628 45 1 0 -0.221441 10.056416 6.167723 46 1 0 -0.473955 6.482384 3.610616 47 1 0 -2.250576 6.482295 3.596840 48 1 0 -1.354433 7.413693 2.384651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886441 0.000000 3 F 8.726438 5.419546 0.000000 4 O 4.656052 4.243226 4.784642 0.000000 5 N 5.459568 3.888342 5.519188 2.833000 0.000000 6 N 5.960168 5.195690 6.135301 3.098929 1.351925 7 N 7.649162 5.320000 5.424933 4.431778 2.190402 8 N 2.553792 5.242017 7.434834 2.780605 4.359875 9 N 9.350754 12.650795 13.168958 9.009432 10.095323 10 C 7.239759 5.846962 6.033061 4.034664 2.081781 11 C 6.608341 4.013542 5.061461 3.746339 1.345861 12 C 4.091755 3.024426 5.797191 2.419668 1.445401 13 C 4.033886 2.886151 4.877742 1.402122 2.487123 14 C 2.847316 2.997610 5.891646 2.439632 3.844846 15 C 3.720390 3.815134 5.636182 2.944710 5.042366 16 C 1.735117 4.209534 7.182101 2.950093 4.268565 17 C 1.718879 6.304897 9.546343 4.999038 5.921718 18 C 2.540449 6.319904 8.804310 4.095515 5.323797 19 C 8.194162 11.537924 12.271652 7.979229 9.101618 20 C 3.987053 7.603535 9.503054 4.766109 6.015215 21 C 4.706207 8.672669 10.838109 6.074561 6.981138 22 C 6.080259 9.898004 11.634333 6.957535 7.881534 23 C 6.762721 10.174956 11.228923 6.763090 7.935257 24 C 6.292408 9.285169 9.945511 5.617217 7.098156 25 C 4.975427 7.970402 9.011717 4.487537 6.090177 26 C 5.259647 2.375615 3.621336 2.354912 2.986437 27 C 6.427761 3.624193 2.346234 2.640919 3.600632 28 C 7.597042 4.077289 1.342263 4.025415 4.604500 29 C 7.835337 3.615372 2.349358 4.938395 5.082548 30 C 6.912104 2.342801 3.606434 4.791333 4.665567 31 C 5.588150 1.356026 4.063822 3.681327 3.656134 32 H 8.031840 6.921950 6.678329 4.766124 3.123132 33 H 6.782250 3.395174 4.818307 4.214644 2.134648 34 H 4.155576 4.786569 5.732838 0.972481 3.190482 35 H 2.843415 2.271461 6.225967 3.355772 4.121949 36 H 2.455863 7.214265 10.624905 6.061837 6.846692 37 H 4.433987 8.670251 11.353862 6.571956 7.222938 38 H 6.780587 10.751063 12.671869 7.974055 8.718142 39 H 7.115262 9.735202 9.797386 5.807178 7.434061 40 H 4.912881 7.366754 8.021944 3.651029 5.615989 41 H 6.573621 4.512090 2.588929 2.240882 3.710281 42 H 8.869800 4.502199 2.592353 5.981275 6.044414 43 H 7.347677 2.554066 4.505233 5.760736 5.401269 44 H 4.135022 2.330426 6.127822 3.358909 2.077028 45 H 3.528558 3.861679 6.737912 2.719147 2.041216 46 H 4.214383 4.655930 5.523097 2.601618 5.155417 47 H 3.473403 4.392223 6.613754 3.931066 5.953215 48 H 4.613681 3.484742 4.916317 3.335422 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441893 6.403692 0.000000 9 N 9.104569 11.182919 7.626752 0.000000 10 C 1.319753 1.359458 5.723267 9.871170 0.000000 11 C 2.204434 1.319378 5.634077 11.260369 2.086133 12 C 2.432265 3.600478 3.344658 9.971329 3.469395 13 C 3.305754 4.368205 2.961318 9.982319 4.271646 14 C 4.623515 5.865013 2.476134 10.041741 5.719109 15 C 5.743373 6.869835 3.183135 10.375421 6.752344 16 C 4.730919 6.420707 1.301997 8.886631 5.989526 17 C 6.040642 8.046849 2.304972 7.760692 7.359112 18 C 5.239373 7.352381 1.379460 6.863598 6.542336 19 C 8.177844 10.315110 6.484464 1.159420 9.030560 20 C 5.602632 7.831890 2.463179 5.388915 6.823795 21 C 6.480119 8.736947 3.725845 4.831307 7.663574 22 C 7.191459 9.445648 4.870805 3.508375 8.264808 23 C 7.127228 9.330777 5.081005 2.595465 8.101631 24 C 6.334706 8.484089 4.247697 3.511230 7.305524 25 C 5.522275 7.695746 2.868434 4.834148 6.626580 26 C 4.020048 4.286161 4.427754 11.329740 4.613310 27 C 4.367124 4.326211 5.198900 11.513040 4.689733 28 C 5.435684 4.868504 6.550223 12.830384 5.513532 29 C 6.128855 5.347123 7.216630 13.909491 6.199101 30 C 5.887617 5.310851 6.686542 13.767519 6.141252 31 C 4.901441 4.801145 5.354350 12.542153 5.398316 32 H 2.098379 2.150394 6.350523 9.574712 1.080539 33 H 3.232474 2.146914 6.115717 12.202460 3.146021 34 H 3.212662 4.941447 1.960329 8.143968 4.318779 35 H 5.104884 6.114232 3.317387 10.935161 6.144797 36 H 6.909192 8.944469 3.347115 7.715654 8.217007 37 H 6.837650 9.056056 4.064106 5.635126 8.049709 38 H 8.006645 10.246871 5.828340 3.487885 9.050214 39 H 6.605298 8.632732 4.888555 3.493142 7.450587 40 H 5.142035 7.194550 2.523624 5.648774 6.215594 41 H 4.151483 4.379204 4.951120 10.715909 4.479022 42 H 7.066586 6.056270 8.291729 14.913569 7.010186 43 H 6.685183 5.999101 7.442729 14.673237 6.918172 44 H 3.256685 3.977596 4.043254 10.887897 4.123885 45 H 2.505034 4.191720 2.731814 9.124706 3.742360 46 H 5.631650 6.881625 3.003820 9.653044 6.619996 47 H 6.647484 7.870054 3.484805 10.568179 7.721687 48 H 6.080334 6.861187 4.186356 11.334212 6.941876 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336637 1.553672 0.000000 14 C 4.762021 2.550963 1.564251 0.000000 15 C 5.833522 3.921583 2.559087 1.535411 0.000000 16 C 5.437226 2.966181 2.521809 1.506226 2.487760 17 C 7.211966 4.770215 4.811724 3.916947 4.686614 18 C 6.651802 4.352374 4.260634 3.669833 4.361315 19 C 10.305155 8.899080 8.902493 8.914164 9.277629 20 C 7.349499 5.317517 5.267856 4.932936 5.495871 21 C 8.317105 6.335208 6.496777 6.138646 6.788378 22 C 9.185901 7.409305 7.560830 7.335596 7.902873 23 C 9.189397 7.607936 7.598934 7.531712 7.942835 24 C 8.321142 6.784901 6.581420 6.591862 6.877739 25 C 7.358454 5.597869 5.332413 5.232014 5.567016 26 C 3.216636 2.511576 1.526218 2.538023 3.006114 27 C 3.580962 3.564149 2.532108 3.629929 3.685471 28 C 4.220060 4.699076 3.806069 4.780683 4.691500 29 C 4.542598 5.060202 4.349725 5.134363 5.134205 30 C 4.255343 4.381186 3.848756 4.428261 4.667724 31 C 3.599609 3.107411 2.563105 3.124957 3.631343 32 H 3.129124 4.455196 5.201345 6.626726 7.605999 33 H 1.080602 2.859967 3.521829 4.816889 5.830568 34 H 4.312296 2.637341 1.925017 2.510561 3.102120 35 H 4.890795 2.755435 2.167089 1.092521 2.155598 36 H 8.137367 5.728420 5.870725 4.953823 5.686774 37 H 8.555208 6.479438 6.781938 6.302899 7.068890 38 H 10.013906 8.261025 8.516899 8.265687 8.884573 39 H 8.574085 7.250980 6.928477 7.068253 7.214766 40 H 6.824542 5.132219 4.629179 4.609165 4.786265 41 H 3.866281 3.800724 2.722468 3.871718 3.835260 42 H 5.366252 6.104458 5.432529 6.186611 6.103302 43 H 4.921752 5.064275 4.697787 5.102223 5.381309 44 H 2.748689 1.090823 2.189077 2.815705 4.233318 45 H 3.312150 1.090551 2.180854 2.756624 4.192755 46 H 5.999140 4.214099 2.776113 2.167618 1.091814 47 H 6.795992 4.718349 3.511372 2.173253 1.092585 48 H 5.799678 4.243669 2.823011 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614951 5.704188 0.000000 20 C 3.596193 2.537573 1.474788 4.229501 0.000000 21 C 4.717045 3.035908 2.503715 3.720472 1.399704 22 C 5.972913 4.412313 3.775664 2.453975 2.420679 23 C 6.317339 5.203704 4.268155 1.436047 2.793456 24 C 5.537447 4.938047 3.764285 2.455228 2.420246 25 C 4.154600 3.755563 2.486372 3.722112 1.399242 26 C 3.866637 6.242938 5.753666 10.278336 6.758716 27 C 4.884785 7.246044 6.565726 10.526859 7.380037 28 C 6.140778 8.539155 7.919683 11.864978 8.761946 29 C 6.585648 8.989621 8.556581 12.904601 9.549832 30 C 5.872361 8.207762 7.956098 12.711698 9.085128 31 C 4.525011 6.841374 6.597613 11.465428 7.750609 32 H 6.780051 7.966954 7.062581 8.829001 7.132826 33 H 5.700981 7.616091 7.188857 11.217066 8.037717 34 H 2.481465 4.224678 3.204921 7.087592 3.796197 35 H 2.119682 4.264086 4.328119 9.794125 5.699113 36 H 3.490837 1.079674 2.207518 6.609674 2.938112 37 H 4.822417 2.754807 2.728488 4.585926 2.160049 38 H 6.860748 5.079424 4.649799 2.673079 3.404079 39 H 6.179347 5.874709 4.633345 2.675294 3.403526 40 H 3.775079 4.020375 2.684437 4.596281 2.149502 41 H 4.907962 7.152625 6.297681 9.772819 6.925313 42 H 7.651335 10.057702 9.634828 13.924538 10.622261 43 H 6.514100 8.762513 8.651959 13.599468 9.855857 44 H 3.363593 5.099475 4.955983 9.799470 6.064720 45 H 2.570054 3.919312 3.501420 8.039247 4.420373 46 H 2.772232 4.812528 4.207005 8.592379 5.106193 47 H 2.698705 4.503844 4.416066 9.461395 5.608330 48 H 3.440160 5.718015 5.414208 10.252387 6.540131 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012314 9.052139 9.014315 7.922936 6.718127 27 C 8.692135 9.598375 9.362287 8.159011 7.080255 28 C 10.075365 10.982264 10.724398 9.501503 8.446417 29 C 10.825140 11.831692 11.701236 10.534198 9.397804 30 C 10.295002 11.401535 11.433203 10.360124 9.134948 31 C 8.937160 10.067613 10.158349 9.135146 7.878173 32 H 7.880255 8.311944 8.044961 7.305259 6.819359 33 H 9.037140 9.991915 10.050020 9.160567 8.115519 34 H 5.110728 5.994684 5.835181 4.726576 3.549379 35 H 6.792849 8.061730 8.388441 7.536656 6.163749 36 H 2.942335 4.260801 5.270693 5.277376 4.277875 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871540 3.392017 2.143659 1.083586 41 H 8.256295 9.047658 8.679523 7.423665 6.446605 42 H 11.903493 12.899094 12.741061 11.554615 10.439830 43 H 11.018187 12.176875 12.292362 11.266032 10.008230 44 H 7.000127 8.154177 8.478696 7.726753 6.501440 45 H 5.336860 6.428464 6.730359 6.030524 4.854754 46 H 6.465620 7.451444 7.321036 6.159137 4.928324 47 H 6.815420 7.970567 8.111160 7.135680 5.820610 48 H 7.845770 8.947520 8.940209 7.825693 6.543630 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384111 32 H 5.588968 5.528936 6.322400 7.096224 7.144127 33 H 3.023824 3.480665 3.855748 3.864077 3.446799 34 H 3.197692 3.607134 4.991970 5.875994 5.636103 35 H 2.754824 4.036848 4.995664 5.051041 4.095081 36 H 7.296104 8.320883 9.608740 10.028326 9.201681 37 H 8.305295 9.125388 10.493538 11.128362 10.474028 38 H 10.022486 10.613266 11.997753 12.816783 12.340947 39 H 8.154255 8.206759 9.497249 10.623177 10.590202 40 H 5.914928 6.162796 7.507632 8.508325 8.336464 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742123 3.978636 4.912116 4.969500 4.043583 45 H 3.460850 4.470140 5.690293 6.118078 5.425898 46 H 3.332965 3.680908 4.777382 5.484319 5.256256 47 H 4.013245 4.746119 5.673326 5.998706 5.435541 48 H 2.670725 3.206777 3.962166 4.280348 3.887626 31 32 33 34 35 31 C 0.000000 32 H 6.439360 0.000000 33 H 2.994050 4.160184 0.000000 34 H 4.436748 4.953806 4.880529 0.000000 35 H 2.819289 7.125997 4.743059 3.509942 0.000000 36 H 7.838009 8.775838 8.548807 5.263598 5.209433 37 H 9.094840 8.332784 9.212012 5.639278 6.803568 38 H 10.992835 9.053423 10.825955 7.014361 8.929198 39 H 9.440681 7.361080 9.436557 5.011205 8.075688 40 H 7.137049 6.476402 7.538113 2.776235 5.624059 41 H 3.366582 5.174902 4.046755 3.163918 4.519902 42 H 3.386850 7.860327 4.626238 6.928847 6.059036 43 H 2.134960 7.939545 3.984787 6.557968 4.567211 44 H 2.809864 5.157838 2.720548 3.624604 2.575040 45 H 4.109251 4.588656 3.807000 2.528585 3.066314 46 H 4.263253 7.366520 6.151117 2.671094 3.060888 47 H 4.439923 8.572598 6.761855 3.919019 2.516863 48 H 3.085716 7.837844 5.633264 3.762638 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338275 0.000000 38 H 4.727927 2.459891 0.000000 39 H 6.287887 4.955361 4.299529 0.000000 40 H 4.742973 4.295670 4.955472 2.474565 0.000000 41 H 8.228336 8.801302 10.084824 7.368869 5.484641 42 H 11.092427 12.211502 13.888528 11.603264 9.530801 43 H 9.706872 11.113044 13.084244 11.548885 9.251664 44 H 5.990011 6.998937 8.950038 8.253388 6.082960 45 H 4.825406 5.436147 7.239966 6.608384 4.563964 46 H 5.823893 6.904151 8.479700 6.379538 4.038243 47 H 5.396294 7.008756 8.906556 7.545429 5.146847 48 H 6.716037 8.127198 9.938998 8.087323 5.699848 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460333 5.965957 4.524026 0.000000 45 H 4.538968 7.172949 6.080326 1.773376 0.000000 46 H 3.519522 6.445633 6.091329 4.761691 4.401848 47 H 4.914020 6.919828 6.017098 4.919058 4.847800 48 H 3.562767 5.182934 4.587411 4.429208 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729498 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5805629719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5381121994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000007 -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 7.11D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3673 3475. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2937 914. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000000150 0.000000339 0.000000140 2 9 0.000000214 0.000001016 0.000000660 3 9 -0.000000327 0.000000883 0.000000078 4 8 -0.000000127 0.000000138 -0.000000149 5 7 0.000000360 -0.000000026 0.000000536 6 7 0.000000471 -0.000000359 0.000000099 7 7 0.000000652 -0.000000062 0.000000770 8 7 -0.000000223 -0.000000149 -0.000000340 9 7 -0.000000348 -0.000002065 -0.000001413 10 6 0.000000654 -0.000000574 0.000000629 11 6 0.000000428 -0.000000063 0.000000762 12 6 0.000000312 0.000000108 0.000000497 13 6 0.000000045 0.000000374 0.000000082 14 6 -0.000000172 0.000000487 0.000000191 15 6 -0.000000439 0.000000744 -0.000000152 16 6 -0.000000007 0.000000299 0.000000003 17 6 -0.000000068 -0.000000085 -0.000000045 18 6 -0.000000106 -0.000000329 -0.000000077 19 6 0.000000103 -0.000001839 -0.000000763 20 6 -0.000000102 -0.000000727 -0.000000337 21 6 0.000000048 -0.000000915 -0.000000519 22 6 -0.000000082 -0.000001251 -0.000000600 23 6 -0.000000252 -0.000001319 -0.000000866 24 6 -0.000000228 -0.000001087 -0.000001083 25 6 -0.000000229 -0.000000779 -0.000000619 26 6 -0.000000149 0.000000745 0.000000311 27 6 -0.000000076 0.000000617 0.000000084 28 6 -0.000000097 0.000000838 0.000000111 29 6 -0.000000200 0.000001195 0.000000465 30 6 0.000000073 0.000001208 0.000000528 31 6 0.000000009 0.000000949 0.000000681 32 1 0.000000674 -0.000000760 0.000000402 33 1 0.000000492 0.000000357 0.000000804 34 1 -0.000000116 -0.000000089 -0.000000104 35 1 -0.000000037 0.000000748 0.000000309 36 1 0.000000059 -0.000000239 -0.000000077 37 1 0.000000140 -0.000000877 -0.000000252 38 1 0.000000102 -0.000001513 -0.000000610 39 1 -0.000000334 -0.000001242 -0.000001052 40 1 -0.000000295 -0.000000574 -0.000000706 41 1 -0.000000204 0.000000392 -0.000000093 42 1 -0.000000138 0.000001344 0.000000539 43 1 0.000000097 0.000001432 0.000000820 44 1 0.000000415 0.000000347 0.000000664 45 1 0.000000322 -0.000000054 0.000000394 46 1 -0.000000497 0.000000570 -0.000000373 47 1 -0.000000488 0.000000870 -0.000000212 48 1 -0.000000480 0.000000977 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002065 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000441 RMS 0.000000084 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= -7.55D-11 DEPred=-3.08D-11 R= 2.45D+00 Trust test= 2.45D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00092 0.00156 0.00251 0.00384 Eigenvalues --- 0.00497 0.00654 0.00971 0.01152 0.01237 Eigenvalues --- 0.01460 0.01617 0.01780 0.01858 0.01869 Eigenvalues --- 0.01939 0.01992 0.02026 0.02076 0.02099 Eigenvalues --- 0.02161 0.02197 0.02213 0.02349 0.02447 Eigenvalues --- 0.02505 0.02515 0.02677 0.02750 0.03061 Eigenvalues --- 0.03306 0.03390 0.03546 0.04059 0.04273 Eigenvalues --- 0.04587 0.04911 0.05012 0.05114 0.05197 Eigenvalues --- 0.05515 0.05651 0.06046 0.06831 0.07576 Eigenvalues --- 0.07875 0.08494 0.08871 0.09245 0.10567 Eigenvalues --- 0.10993 0.12289 0.12696 0.13041 0.13081 Eigenvalues --- 0.13350 0.14370 0.14513 0.14909 0.15376 Eigenvalues --- 0.15469 0.15568 0.15712 0.16152 0.16471 Eigenvalues --- 0.16877 0.17872 0.17935 0.18528 0.19611 Eigenvalues --- 0.19697 0.20510 0.21077 0.21299 0.21683 Eigenvalues --- 0.22018 0.22271 0.22470 0.22905 0.23345 Eigenvalues --- 0.24061 0.24439 0.24878 0.25728 0.25840 Eigenvalues --- 0.26211 0.27862 0.29744 0.30244 0.30864 Eigenvalues --- 0.31507 0.31951 0.32464 0.32740 0.33510 Eigenvalues --- 0.33855 0.34185 0.34359 0.34718 0.34895 Eigenvalues --- 0.35089 0.35275 0.35415 0.35509 0.35660 Eigenvalues --- 0.35796 0.35982 0.36210 0.36295 0.36697 Eigenvalues --- 0.37002 0.37763 0.38384 0.39357 0.39552 Eigenvalues --- 0.40596 0.41845 0.43032 0.43608 0.44781 Eigenvalues --- 0.45060 0.45628 0.46332 0.46773 0.47943 Eigenvalues --- 0.48242 0.48492 0.49953 0.50277 0.50863 Eigenvalues --- 0.52276 0.52781 0.54624 0.57084 0.59025 Eigenvalues --- 0.60273 1.01372 1.27187 Eigenvalue 1 is 5.77D-14 Eigenvector: D63 D65 D64 D67 D17 1 -0.24217 -0.22091 -0.21602 -0.20927 0.20860 D5 D66 D34 D37 D68 1 0.20166 -0.19476 0.19320 0.19147 -0.18312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 218 217 216 215 214 RFO step: Lambda=-5.34448180D-12. DidBck=F Rises=F RFO-DIIS coefs: 2.83267 0.53075 -0.95326 -0.54629 -0.86387 Iteration 1 RMS(Cart)= 0.00027411 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 3.27890 0.00000 0.00000 0.00001 0.00002 3.27891 R2 3.24821 0.00000 0.00000 0.00001 0.00001 3.24822 R3 2.56252 0.00000 0.00000 -0.00002 -0.00002 2.56250 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 -0.00001 -0.00001 2.54330 R9 2.73141 0.00000 0.00000 -0.00003 -0.00003 2.73138 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49398 R11 2.56900 0.00000 0.00000 -0.00003 -0.00003 2.56897 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46042 0.00000 0.00000 0.00001 0.00001 2.46043 R14 2.60680 0.00000 0.00000 -0.00001 -0.00002 2.60679 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 -0.00001 -0.00001 2.04191 R17 2.04204 0.00000 0.00000 -0.00001 -0.00001 2.04203 R18 2.93601 0.00000 0.00000 -0.00002 -0.00002 2.93599 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00001 0.00000 2.06085 R21 2.95601 0.00000 0.00000 0.00004 0.00003 2.95604 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00002 0.00002 2.84637 R25 2.06456 0.00000 0.00000 -0.00001 -0.00002 2.06455 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00001 0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00001 0.00001 2.04030 R31 2.78695 0.00000 0.00000 0.00000 -0.00001 2.78694 R32 2.71373 0.00000 0.00000 0.00001 0.00001 2.71375 R33 2.64506 0.00000 0.00000 0.00001 0.00001 2.64507 R34 2.64418 0.00000 0.00000 -0.00001 -0.00001 2.64417 R35 2.61835 0.00000 0.00000 -0.00001 -0.00001 2.61834 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00002 0.00002 2.64417 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 -0.00001 -0.00001 2.64305 R40 2.61952 0.00000 0.00000 0.00001 0.00001 2.61953 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 -0.00003 -0.00003 2.63335 R44 2.63562 0.00000 0.00000 -0.00001 -0.00001 2.63560 R45 2.61835 0.00000 0.00000 0.00002 0.00002 2.61836 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00002 0.00002 2.62744 R49 2.04690 0.00000 0.00000 0.00001 0.00001 2.04691 R50 2.61559 0.00000 0.00000 -0.00002 -0.00002 2.61557 R51 2.04748 0.00000 0.00000 0.00001 0.00001 2.04749 A1 1.56240 0.00000 0.00000 -0.00001 -0.00001 1.56239 A2 1.86624 0.00000 -0.00001 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.10773 0.00000 0.00000 -0.00002 -0.00002 2.10771 A5 2.26041 0.00000 0.00000 0.00002 0.00002 2.26043 A6 1.78667 0.00000 0.00000 -0.00002 -0.00002 1.78666 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 -0.00001 -0.00001 1.95872 A9 2.01091 0.00000 0.00000 0.00001 0.00002 2.01092 A10 2.12208 0.00000 0.00000 -0.00003 -0.00004 2.12205 A11 2.15017 0.00000 0.00000 0.00002 0.00002 2.15019 A12 1.92920 0.00000 0.00000 -0.00001 -0.00001 1.92919 A13 2.14409 0.00000 0.00000 0.00001 0.00001 2.14410 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 -0.00001 -0.00001 1.95481 A16 1.90521 0.00000 0.00000 0.00002 0.00002 1.90523 A17 1.85636 0.00000 0.00000 0.00001 0.00001 1.85638 A18 1.92897 0.00000 0.00000 0.00001 0.00001 1.92899 A19 1.91795 0.00000 0.00000 -0.00006 -0.00006 1.91789 A20 1.89844 0.00000 0.00000 0.00002 0.00002 1.89847 A21 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A59 2.09618 0.00000 0.00000 -0.00001 -0.00001 2.09617 A60 2.08977 0.00000 0.00000 0.00001 0.00001 2.08978 A61 2.09319 0.00000 0.00000 -0.00001 -0.00001 2.09318 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00002 0.00002 2.09808 A67 2.14013 0.00000 0.00000 -0.00003 -0.00003 2.14010 A68 2.04448 0.00000 0.00000 0.00001 0.00001 2.04449 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 -0.00001 -0.00001 2.08755 A71 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A72 2.07082 0.00000 0.00000 0.00001 0.00001 2.07083 A73 2.07573 0.00000 0.00000 -0.00001 -0.00001 2.07573 A74 2.13663 0.00000 0.00000 -0.00001 -0.00001 2.13663 A75 2.06336 0.00000 0.00000 0.00000 -0.00001 2.06335 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00001 0.00001 2.11999 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3.13877 0.00000 0.00000 -0.00001 -0.00001 3.13876 D87 -3.11428 0.00000 0.00000 -0.00002 -0.00003 -3.11430 D88 0.01722 0.00000 0.00000 -0.00002 -0.00002 0.01720 D89 3.13984 0.00000 0.00000 -0.00004 -0.00004 3.13980 D90 0.00181 0.00000 0.00000 0.00002 0.00002 0.00183 D91 0.00830 0.00000 0.00000 -0.00005 -0.00005 0.00825 D92 -3.12973 0.00000 0.00000 0.00001 0.00001 -3.12972 D93 3.13979 0.00000 0.00000 0.00007 0.00007 3.13986 D94 0.00055 0.00000 0.00000 0.00004 0.00004 0.00059 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 -0.00002 -0.00002 3.13856 D97 -0.00013 0.00000 0.00000 -0.00002 -0.00003 -0.00015 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 -0.00001 3.13910 D100 0.00286 0.00000 0.00000 0.00003 0.00002 0.00289 D101 -3.10716 0.00000 -0.00001 -0.00010 -0.00010 -3.10726 D102 0.02516 0.00000 0.00000 -0.00006 -0.00006 0.02509 D103 0.00085 0.00000 0.00000 -0.00005 -0.00005 0.00080 D104 3.13316 0.00000 0.00000 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-0.00002 0.00122 D123 -0.00867 0.00000 0.00000 0.00002 0.00002 -0.00866 D124 -3.13969 0.00000 0.00000 -0.00003 -0.00003 -3.13972 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001338 0.000006 NO RMS Displacement 0.000274 0.000004 NO Predicted change in Energy=-2.002365D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989171 7.926269 6.668613 2 9 0 -2.028042 10.802409 2.837242 3 9 0 2.391124 9.503320 -0.018404 4 8 0 1.075424 8.397932 4.447040 5 7 0 1.120077 11.156280 5.091688 6 7 0 2.129779 10.893578 5.951453 7 7 0 2.733862 12.507713 4.485752 8 7 0 -0.506255 7.357991 6.483872 9 7 0 3.780491 4.283183 11.991794 10 6 0 3.068920 11.728503 5.548131 11 6 0 1.501807 12.113534 4.226080 12 6 0 -0.106708 10.393325 5.136805 13 6 0 -0.065747 9.168302 4.182082 14 6 0 -1.361268 8.310785 4.364364 15 6 0 -1.360279 7.093207 3.428955 16 6 0 -1.492461 7.854351 5.793771 17 6 0 -2.205914 7.240474 8.036366 18 6 0 -0.887128 7.011922 7.763738 19 6 0 2.993549 4.748295 11.278601 20 6 0 0.112533 6.436673 8.682846 21 6 0 -0.104832 6.412660 10.065365 22 6 0 0.834169 5.857513 10.919698 23 6 0 2.016609 5.322670 10.396598 24 6 0 2.249458 5.350871 9.017764 25 6 0 1.301503 5.904859 8.171586 26 6 0 0.050838 9.656800 2.740865 27 6 0 1.176607 9.341508 1.982512 28 6 0 1.295382 9.821967 0.688341 29 6 0 0.327024 10.619060 0.100285 30 6 0 -0.801674 10.940506 0.845857 31 6 0 -0.918333 10.458332 2.138001 32 1 0 4.028624 11.782023 6.041748 33 1 0 0.857829 12.485470 3.442086 34 1 0 0.938951 7.978517 5.313750 35 1 0 -2.220336 8.942529 4.126697 36 1 0 -2.753805 7.027720 8.942047 37 1 0 -1.005877 6.847131 10.484646 38 1 0 0.661429 5.844171 11.989726 39 1 0 3.167735 4.938265 8.615764 40 1 0 1.476225 5.924111 7.102355 41 1 0 1.956862 8.728856 2.413537 42 1 0 0.456138 10.978094 -0.913470 43 1 0 -1.591054 11.560368 0.437709 44 1 0 -0.943764 11.046112 4.885614 45 1 0 -0.221318 10.056551 6.167705 46 1 0 -0.473772 6.482383 3.610773 47 1 0 -2.250394 6.482272 3.596888 48 1 0 -1.354179 7.413640 2.384725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886241 0.000000 3 F 8.726446 5.419536 0.000000 4 O 4.656048 4.243166 4.784677 0.000000 5 N 5.459449 3.888240 5.519137 2.833028 0.000000 6 N 5.960108 5.195584 6.135170 3.098899 1.351926 7 N 7.649027 5.319904 5.425059 4.431954 2.190395 8 N 2.553809 5.241923 7.434839 2.780624 4.360060 9 N 9.350756 12.650896 13.169093 9.009542 10.095975 10 C 7.239678 5.846845 6.033005 4.034741 2.081771 11 C 6.608180 4.013447 5.061595 3.746508 1.345857 12 C 4.091625 3.024378 5.797193 2.419670 1.445384 13 C 4.033843 2.886088 4.877759 1.402121 2.487090 14 C 2.847364 2.997478 5.891625 2.439651 3.844855 15 C 3.720573 3.814998 5.636129 2.944733 5.042361 16 C 1.735126 4.209389 7.182110 2.950118 4.268607 17 C 1.718882 6.304753 9.546337 4.999015 5.921729 18 C 2.540456 6.319797 8.804302 4.095500 5.323948 19 C 8.194171 11.537990 12.271735 7.979303 9.102200 20 C 3.987054 7.603472 9.503054 4.766104 6.015500 21 C 4.706203 8.672623 10.838098 6.074527 6.981388 22 C 6.080248 9.897998 11.634350 6.957531 7.881902 23 C 6.762724 10.174999 11.228996 6.763158 7.935794 24 C 6.292410 9.285210 9.945614 5.617335 7.098756 25 C 4.975431 7.970388 9.011777 4.487624 6.090657 26 C 5.259619 2.375595 3.621334 2.354901 2.986316 27 C 6.427764 3.624165 2.346252 2.640923 3.600496 28 C 7.597020 4.077277 1.342265 4.025429 4.604410 29 C 7.835254 3.615368 2.349356 4.938400 5.082484 30 C 6.911965 2.342790 3.606440 4.791315 4.665487 31 C 5.588036 1.356016 4.063821 3.681300 3.656024 32 H 8.031765 6.921829 6.678273 4.766189 3.123110 33 H 6.782050 3.395112 4.818631 4.214884 2.134645 34 H 4.155541 4.786492 5.732861 0.972482 3.190658 35 H 2.843454 2.271304 6.225906 3.355777 4.121924 36 H 2.455868 7.214128 10.624903 6.061811 6.846695 37 H 4.433971 8.670169 11.353810 6.571870 7.223049 38 H 6.780580 10.751063 12.671874 7.974033 8.718474 39 H 7.115270 9.735276 9.797536 5.807351 7.434764 40 H 4.912894 7.366741 8.022031 3.651182 5.616513 41 H 6.573664 4.512051 2.588960 2.240888 3.710133 42 H 8.869710 4.502205 2.592349 5.981289 6.044377 43 H 7.347487 2.554059 4.505245 5.760715 5.401207 44 H 4.134755 2.330425 6.127894 3.358918 2.077028 45 H 3.528459 3.861676 6.737867 2.719052 2.041214 46 H 4.214549 4.655827 5.523098 2.601668 5.155461 47 H 3.473673 4.392047 6.613680 3.931103 5.953222 48 H 4.613857 3.484626 4.916207 3.335407 5.239937 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.442130 6.403942 0.000000 9 N 9.105377 11.183871 7.626784 0.000000 10 C 1.319756 1.359441 5.723536 9.872179 0.000000 11 C 2.204439 1.319381 5.634281 11.261132 2.086123 12 C 2.432237 3.600464 3.344769 9.971711 3.469366 13 C 3.305690 4.368259 2.961336 9.982461 4.271634 14 C 4.623535 5.865068 2.476121 10.041760 5.719149 15 C 5.743372 6.869911 3.183078 10.375257 6.752383 16 C 4.731003 6.420786 1.302004 8.886661 5.989624 17 C 6.040717 8.046866 2.304971 7.760672 7.359185 18 C 5.239595 7.352583 1.379451 6.863609 6.542581 19 C 8.178576 10.315949 6.484487 1.159418 9.031460 20 C 5.603016 7.832272 2.463171 5.388930 6.824231 21 C 6.480462 8.737272 3.725840 4.831308 7.663961 22 C 7.191942 9.446146 4.870804 3.508377 8.265373 23 C 7.127912 9.331527 5.081023 2.595469 8.102450 24 C 6.335471 8.484938 4.247717 3.511249 7.306440 25 C 5.522893 7.696408 2.868443 4.834170 6.627300 26 C 4.019887 4.286135 4.427750 11.329861 4.613189 27 C 4.366916 4.326212 5.198904 11.513148 4.689588 28 C 5.435524 4.868551 6.550210 12.830508 5.513427 29 C 6.128740 5.347167 7.216585 13.909628 6.199022 30 C 5.887506 5.310837 6.686471 13.767646 6.141158 31 C 4.901310 4.801086 5.354298 12.542273 5.398195 32 H 2.098357 2.150386 6.350800 9.575865 1.080534 33 H 3.232476 2.146912 6.115900 12.203154 3.146005 34 H 3.212837 4.941751 1.960320 8.144084 4.319040 35 H 5.104882 6.114207 3.317395 10.935226 6.144783 36 H 6.909262 8.944460 3.347116 7.715598 8.217065 37 H 6.837829 9.056189 4.064086 5.635125 8.049904 38 H 8.007079 10.247312 5.828342 3.487869 9.050720 39 H 6.606184 8.633759 4.888583 3.493162 7.451676 40 H 5.142695 7.195282 2.523641 5.648796 6.216371 41 H 4.151237 4.379219 4.951145 10.715999 4.478865 42 H 7.066497 6.056349 8.291683 14.913718 7.010138 43 H 6.685101 5.999084 7.442637 14.673370 6.918095 44 H 3.256677 3.977575 4.043276 10.888231 4.123860 45 H 2.505002 4.191687 2.731918 9.125035 3.742320 46 H 5.631687 6.881795 3.003738 9.652810 6.620106 47 H 6.647519 7.870122 3.484764 10.567971 7.721748 48 H 6.080253 6.861193 4.186296 11.334035 6.941829 11 12 13 14 15 11 C 0.000000 12 C 2.525046 0.000000 13 C 3.336698 1.553659 0.000000 14 C 4.762060 2.550992 1.564269 0.000000 15 C 5.833577 3.921603 2.559107 1.535411 0.000000 16 C 5.437273 2.966194 2.521810 1.506237 2.487804 17 C 7.211947 4.770177 4.811688 3.916962 4.686686 18 C 6.651953 4.352438 4.260622 3.669823 4.361287 19 C 10.305827 8.899416 8.902602 8.914171 9.277466 20 C 7.349802 5.317666 5.267870 4.932917 5.495779 21 C 8.317361 6.335330 6.496777 6.138642 6.788316 22 C 9.186298 7.409501 7.560863 7.335592 7.902771 23 C 9.190002 7.608248 7.599033 7.531715 7.942684 24 C 8.321828 6.785257 6.581548 6.591856 6.877552 25 C 7.358993 5.598150 5.332502 5.231995 5.566849 26 C 3.216631 2.511537 1.526214 2.538020 3.006114 27 C 3.580989 3.564096 2.532104 3.629934 3.685491 28 C 4.220129 4.699057 3.806071 4.780649 4.691442 29 C 4.542659 5.060199 4.349716 5.134280 5.134070 30 C 4.255341 4.381166 3.848726 4.428145 4.667563 31 C 3.599562 3.107376 2.563073 3.124874 3.631245 32 H 3.129114 4.455151 5.201324 6.626767 7.606047 33 H 1.080598 2.859978 3.521959 4.816947 5.830667 34 H 4.312563 2.637425 1.925014 2.510526 3.102045 35 H 4.890756 2.755458 2.167094 1.092512 2.155582 36 H 8.137326 5.728376 5.870691 4.953846 5.686861 37 H 8.555298 6.479460 6.781887 6.302891 7.068871 38 H 10.014257 8.261197 8.516921 8.265691 8.884492 39 H 8.574913 7.251401 6.928648 7.068251 7.214546 40 H 6.825143 5.132538 4.629303 4.609141 4.786064 41 H 3.866320 3.800653 2.722464 3.871756 3.835341 42 H 5.366342 6.104472 5.432527 6.186520 6.103143 43 H 4.921741 5.064264 4.697752 5.102079 5.381109 44 H 2.748671 1.090821 2.189074 2.815675 4.233297 45 H 3.312136 1.090553 2.180800 2.756669 4.192778 46 H 5.999281 4.214140 2.776155 2.167626 1.091814 47 H 6.796028 4.718376 3.511394 2.173252 1.092588 48 H 5.799676 4.243660 2.823010 2.173451 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.432096 0.000000 18 C 2.226406 1.365928 0.000000 19 C 7.736616 6.614942 5.704202 0.000000 20 C 3.596188 2.537564 1.474785 4.229518 0.000000 21 C 4.717043 3.035895 2.503715 3.720486 1.399708 22 C 5.972914 4.412289 3.775660 2.453996 2.420681 23 C 6.317356 5.203688 4.268162 1.436053 2.793466 24 C 5.537463 4.938024 3.764285 2.455229 2.420245 25 C 4.154607 3.755547 2.486370 3.722123 1.399237 26 C 3.866630 6.242907 5.753643 10.278419 6.758710 27 C 4.884799 7.246029 6.565710 10.526925 7.380027 28 C 6.140766 8.539125 7.919656 11.865055 8.761932 29 C 6.585585 8.989549 8.556525 12.904688 9.549802 30 C 5.872256 8.207652 7.956014 12.711779 9.085080 31 C 4.524930 6.841285 6.597547 11.465509 7.750575 32 H 6.780153 7.967034 7.062841 8.830024 7.133297 33 H 5.701013 7.616030 7.188969 11.217671 8.037971 34 H 2.481451 4.224632 3.204888 7.087676 3.796189 35 H 2.119687 4.264119 4.328136 9.794178 5.699130 36 H 3.490837 1.079679 2.207520 6.609640 2.938097 37 H 4.822402 2.754793 2.728479 4.585944 2.160046 38 H 6.860752 5.079407 4.649801 2.673093 3.404086 39 H 6.179371 5.874690 4.633348 2.675281 3.403526 40 H 3.775091 4.020366 2.684436 4.596286 2.149495 41 H 4.908011 7.152635 6.297681 9.772867 6.925308 42 H 7.651267 10.057628 9.634771 13.924634 10.622233 43 H 6.513961 8.762369 8.651854 13.599553 9.855797 44 H 3.363504 5.099328 4.955956 9.799756 6.064789 45 H 2.570081 3.919287 3.501484 8.039540 4.420510 46 H 2.772274 4.812577 4.206946 8.592145 5.106052 47 H 2.698770 4.503977 4.416069 9.461201 5.608250 48 H 3.440195 5.718084 5.414175 10.252210 6.540033 21 22 23 24 25 21 C 0.000000 22 C 1.385568 0.000000 23 C 2.407967 1.399233 0.000000 24 C 2.787032 2.424269 1.398641 0.000000 25 C 2.412890 2.787968 2.408526 1.386196 0.000000 26 C 8.012301 9.052155 9.014387 7.923031 6.718181 27 C 8.692108 9.598374 9.362345 8.159103 7.080310 28 C 10.075344 10.982272 10.724463 9.501592 8.446463 29 C 10.825115 11.831705 11.701303 10.534278 9.397830 30 C 10.294965 11.401539 11.433261 10.360188 9.134955 31 C 8.937132 10.067622 10.158411 9.135217 7.878193 32 H 7.880673 8.312566 8.045878 7.306286 6.820150 33 H 9.037343 9.992251 10.050558 9.161186 8.116000 34 H 5.110698 5.994689 5.835256 4.726698 3.549468 35 H 6.792891 8.061774 8.388489 7.536684 6.163759 36 H 2.942312 4.260757 5.270651 5.277328 4.277844 37 H 1.084640 2.134101 3.386318 3.871400 3.400313 38 H 2.147907 1.083963 2.155582 3.405545 3.871895 39 H 3.871031 3.405681 2.155048 1.084012 2.148120 40 H 3.393796 3.871535 3.392018 2.143662 1.083584 41 H 8.256259 9.047642 8.679570 7.423760 6.446672 42 H 11.903474 12.899114 12.741135 11.554698 10.439856 43 H 11.018144 12.176878 12.292419 11.266088 10.008223 44 H 7.000179 8.154311 8.478947 7.727037 6.501640 45 H 5.336972 6.428641 6.730638 6.030837 4.855005 46 H 6.465504 7.451280 7.320817 6.158885 4.928099 47 H 6.815385 7.970471 8.110983 7.135449 5.820416 48 H 7.845703 8.947411 8.940048 7.825498 6.543457 26 27 28 29 30 26 C 0.000000 27 C 1.393508 0.000000 28 C 2.406039 1.385578 0.000000 29 C 2.823984 2.428314 1.385238 0.000000 30 C 2.442485 2.786104 2.381929 1.390382 0.000000 31 C 1.394701 2.379127 2.721582 2.393540 1.384102 32 H 5.588845 5.528790 6.322294 7.096148 7.144034 33 H 3.023958 3.480873 3.856010 3.864308 3.446922 34 H 3.197673 3.607128 4.991970 5.875980 5.636065 35 H 2.754804 4.036822 4.995595 5.050919 4.094926 36 H 7.296077 8.320870 9.608714 10.028259 9.201576 37 H 8.305241 9.125318 10.493476 11.128298 10.473952 38 H 10.022494 10.613252 11.997753 12.816794 12.340953 39 H 8.154389 8.206898 9.497384 10.623298 10.590305 40 H 5.915005 6.162886 7.507700 8.508360 8.336475 41 H 2.145029 1.081630 2.146800 3.402996 3.867627 42 H 3.906949 3.403557 2.146336 1.083178 2.163038 43 H 3.409386 3.869070 3.378812 2.163086 1.083483 44 H 2.742148 3.978650 4.912170 4.969572 4.043635 45 H 3.460795 4.470047 5.690240 6.118061 5.425887 46 H 3.332998 3.680975 4.777377 5.484241 5.256152 47 H 4.013237 4.746133 5.673247 5.998527 5.435330 48 H 2.670707 3.206763 3.962062 4.280167 3.887437 31 32 33 34 35 31 C 0.000000 32 H 6.439238 0.000000 33 H 2.994108 4.160171 0.000000 34 H 4.436706 4.954061 4.880813 0.000000 35 H 2.819180 7.125984 4.743018 3.509915 0.000000 36 H 7.837926 8.775903 8.548714 5.263553 5.209480 37 H 9.094774 8.332989 9.212053 5.639198 6.803611 38 H 10.992844 9.053978 10.826245 7.014350 8.929257 39 H 9.440789 7.362317 9.437315 5.011378 8.075715 40 H 7.137077 6.477249 7.538662 2.776392 5.624051 41 H 3.366564 5.174741 4.046966 3.163920 4.519906 42 H 3.386857 7.860281 4.626490 6.928841 6.058903 43 H 2.134955 7.939469 3.984862 6.557923 4.567024 44 H 2.809895 5.157796 2.720526 3.624646 2.575005 45 H 4.109229 4.588586 3.806994 2.528574 3.066404 46 H 4.263198 7.366641 6.151315 2.671017 3.060879 47 H 4.439796 8.572675 6.761908 3.918964 2.516836 48 H 3.085609 7.837803 5.633334 3.762541 2.474307 36 37 38 39 40 36 H 0.000000 37 H 2.338263 0.000000 38 H 4.727892 2.459900 0.000000 39 H 6.287839 4.955354 4.299518 0.000000 40 H 4.742950 4.295660 4.955470 2.474572 0.000000 41 H 8.228346 8.801222 10.084788 7.369017 5.484763 42 H 11.092357 12.211445 13.888548 11.603387 9.530832 43 H 9.706732 11.112964 13.084253 11.548979 9.251654 44 H 5.989856 6.998890 8.950154 8.253742 6.083189 45 H 4.825379 5.436166 7.240119 6.608747 4.564240 46 H 5.823953 6.904079 8.479555 6.379249 4.037983 47 H 5.396448 7.008791 8.906493 7.545144 5.146604 48 H 6.716126 8.127174 9.938911 8.087090 5.699641 41 42 43 44 45 41 H 0.000000 42 H 4.287216 0.000000 43 H 4.950663 2.521056 0.000000 44 H 4.460322 5.966048 4.524080 0.000000 45 H 4.538834 7.172950 6.080336 1.773391 0.000000 46 H 3.519658 6.445534 6.091189 4.761695 4.401853 47 H 4.914109 6.919613 6.016826 4.919017 4.847857 48 H 3.562810 5.182728 4.587193 4.429192 4.751767 46 47 48 46 H 0.000000 47 H 1.776676 0.000000 48 H 1.773569 1.772000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327643 0.0729463 0.0654667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5746778372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5322271688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000313 0.000089 -0.000075 Rot= 1.000000 -0.000003 -0.000002 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 7.22D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3650 3625. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3650 3625. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714748 A.U. after 6 cycles NFock= 6 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 0.000007229 -0.000003791 -0.000003755 2 9 -0.000007441 0.000006196 0.000003066 3 9 -0.000000292 0.000002025 0.000003718 4 8 -0.000002747 -0.000000434 0.000003322 5 7 0.000002889 0.000003521 0.000009385 6 7 0.000000547 0.000004171 -0.000006234 7 7 -0.000002364 0.000005429 -0.000008543 8 7 -0.000008282 0.000000444 -0.000007746 9 7 0.000005045 -0.000000808 0.000000069 10 6 0.000004276 -0.000007042 0.000015364 11 6 0.000002369 0.000000669 0.000003636 12 6 -0.000006185 -0.000014041 0.000006815 13 6 -0.000002718 -0.000003747 -0.000012653 14 6 0.000005035 0.000005574 0.000008163 15 6 -0.000000391 -0.000000782 0.000005666 16 6 0.000006345 -0.000001196 -0.000005667 17 6 -0.000003005 0.000000597 0.000002483 18 6 -0.000000958 0.000001361 0.000005346 19 6 -0.000012949 -0.000005130 -0.000003995 20 6 -0.000001491 -0.000004379 0.000004677 21 6 -0.000000820 -0.000000098 -0.000003723 22 6 0.000007314 -0.000006375 0.000002609 23 6 -0.000001109 0.000006788 0.000004017 24 6 0.000003693 0.000000497 -0.000005743 25 6 0.000001576 -0.000004569 0.000000553 26 6 -0.000008589 -0.000001259 0.000006052 27 6 0.000009370 -0.000001798 -0.000011794 28 6 -0.000003688 0.000000543 0.000000050 29 6 -0.000002514 0.000002951 0.000002994 30 6 0.000004343 0.000005072 -0.000010331 31 6 0.000000120 -0.000000609 -0.000003735 32 1 0.000006056 -0.000000261 -0.000001237 33 1 -0.000000748 -0.000000439 -0.000002781 34 1 0.000001569 0.000000375 0.000000400 35 1 -0.000003318 0.000003058 0.000000786 36 1 0.000001670 0.000001243 -0.000002423 37 1 -0.000000377 -0.000000369 0.000000944 38 1 -0.000000595 -0.000000874 -0.000002035 39 1 -0.000001518 -0.000000735 -0.000002071 40 1 0.000000197 -0.000000550 -0.000002390 41 1 0.000001488 -0.000001391 -0.000000713 42 1 -0.000001215 -0.000000159 0.000004964 43 1 0.000002672 -0.000000158 0.000001384 44 1 0.000000565 0.000000792 0.000000856 45 1 -0.000000756 0.000005687 0.000001474 46 1 -0.000000279 0.000000392 0.000000187 47 1 0.000001091 0.000001811 -0.000000459 48 1 -0.000001111 0.000001801 -0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015364 RMS 0.000004524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012381 RMS 0.000003042 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= 6.61D-09 DEPred=-2.00D-10 R=-3.30D+01 Trust test=-3.30D+01 RLast= 8.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00113 0.00159 0.00309 0.00424 Eigenvalues --- 0.00490 0.00662 0.00753 0.01044 0.01303 Eigenvalues --- 0.01319 0.01542 0.01656 0.01783 0.01823 Eigenvalues --- 0.01903 0.01920 0.02001 0.02046 0.02106 Eigenvalues --- 0.02121 0.02164 0.02200 0.02257 0.02368 Eigenvalues --- 0.02428 0.02492 0.02538 0.02669 0.02826 Eigenvalues --- 0.03113 0.03276 0.03440 0.03718 0.03919 Eigenvalues --- 0.04364 0.04600 0.04864 0.04914 0.05117 Eigenvalues --- 0.05365 0.05572 0.05741 0.06121 0.07323 Eigenvalues --- 0.07574 0.07779 0.08288 0.08517 0.10064 Eigenvalues --- 0.10774 0.10985 0.12400 0.12608 0.12963 Eigenvalues --- 0.13315 0.14054 0.14362 0.14493 0.15166 Eigenvalues --- 0.15353 0.15466 0.15619 0.16037 0.16518 Eigenvalues --- 0.16681 0.16851 0.17731 0.18612 0.18999 Eigenvalues --- 0.19397 0.20178 0.20808 0.21135 0.21506 Eigenvalues --- 0.21573 0.21843 0.22472 0.22849 0.23165 Eigenvalues --- 0.24065 0.24230 0.24546 0.25425 0.25734 Eigenvalues --- 0.26326 0.26868 0.28789 0.29953 0.30300 Eigenvalues --- 0.31173 0.31441 0.32291 0.32581 0.33293 Eigenvalues --- 0.33593 0.33914 0.34389 0.34753 0.34897 Eigenvalues --- 0.35012 0.35175 0.35410 0.35558 0.35687 Eigenvalues --- 0.35793 0.35974 0.36094 0.36145 0.36479 Eigenvalues --- 0.37006 0.37494 0.38250 0.38589 0.38880 Eigenvalues --- 0.39536 0.41079 0.42537 0.43292 0.43630 Eigenvalues --- 0.44195 0.45724 0.46170 0.46966 0.47512 Eigenvalues --- 0.47765 0.47866 0.49552 0.49736 0.50704 Eigenvalues --- 0.51725 0.52703 0.53053 0.54909 0.58324 Eigenvalues --- 0.59268 0.68011 1.21340 Eigenvalue 1 is 7.95D-11 Eigenvector: D75 D73 D76 D16 D63 1 0.24657 0.23090 0.21823 -0.21757 -0.21444 D65 D74 D15 D19 D18 1 -0.20809 0.20256 -0.20172 -0.19862 -0.18276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 219 218 217 216 215 RFO step: Lambda=-4.32252393D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01857 0.67085 0.18335 0.11362 0.01361 Iteration 1 RMS(Cart)= 0.00024943 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 3.27891 -0.00001 -0.00002 -0.00001 -0.00002 3.27889 R2 3.24822 0.00000 -0.00001 0.00000 -0.00001 3.24821 R3 2.56250 0.00001 0.00002 0.00000 0.00002 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83773 R7 2.55477 0.00000 0.00000 0.00000 -0.00001 2.55476 R8 2.54330 0.00000 0.00001 0.00000 0.00001 2.54331 R9 2.73138 0.00001 0.00003 0.00000 0.00003 2.73141 R10 2.49398 0.00000 0.00000 0.00000 -0.00001 2.49397 R11 2.56897 0.00001 0.00003 0.00000 0.00003 2.56900 R12 2.49327 0.00000 0.00000 0.00000 -0.00001 2.49326 R13 2.46043 -0.00001 -0.00001 0.00000 -0.00001 2.46042 R14 2.60679 0.00001 0.00002 0.00000 0.00002 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04191 0.00000 0.00001 0.00000 0.00001 2.04192 R17 2.04203 0.00000 0.00001 0.00000 0.00001 2.04204 R18 2.93599 0.00001 0.00002 0.00000 0.00003 2.93602 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06085 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95604 -0.00001 -0.00003 -0.00001 -0.00004 2.95600 R22 2.88413 0.00001 0.00001 0.00000 0.00001 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84637 -0.00001 -0.00002 0.00000 -0.00002 2.84635 R25 2.06455 0.00000 0.00002 0.00000 0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 -0.00001 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04030 0.00000 -0.00001 0.00000 -0.00001 2.04029 R31 2.78694 0.00000 0.00001 0.00000 0.00001 2.78695 R32 2.71375 -0.00001 -0.00001 0.00000 -0.00001 2.71374 R33 2.64507 0.00000 -0.00001 0.00000 -0.00001 2.64506 R34 2.64417 0.00000 0.00001 0.00000 0.00001 2.64418 R35 2.61834 0.00000 0.00001 0.00000 0.00001 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64417 -0.00001 -0.00002 0.00000 -0.00002 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64305 0.00000 0.00001 0.00000 0.00001 2.64306 R40 2.61953 0.00000 -0.00001 0.00000 -0.00001 2.61952 R41 2.04849 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00001 2.04768 R43 2.63335 0.00001 0.00003 0.00000 0.00003 2.63338 R44 2.63560 0.00001 0.00001 0.00000 0.00001 2.63561 R45 2.61836 -0.00001 -0.00002 0.00000 -0.00002 2.61835 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 -0.00001 2.61772 R48 2.62744 -0.00001 -0.00002 0.00000 -0.00002 2.62742 R49 2.04691 0.00000 -0.00001 0.00000 -0.00001 2.04690 R50 2.61557 0.00001 0.00002 0.00000 0.00002 2.61559 R51 2.04749 0.00000 -0.00001 0.00000 -0.00001 2.04748 A1 1.56239 0.00000 0.00001 0.00000 0.00001 1.56241 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 -0.00001 0.00000 -0.00001 1.91282 A4 2.10771 0.00001 0.00002 0.00000 0.00003 2.10773 A5 2.26043 0.00000 -0.00002 0.00000 -0.00002 2.26041 A6 1.78666 0.00001 0.00002 0.00000 0.00002 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95872 0.00000 0.00001 0.00000 0.00000 1.95873 A9 2.01092 -0.00001 -0.00001 0.00000 -0.00002 2.01091 A10 2.12205 0.00001 0.00003 0.00000 0.00004 2.12209 A11 2.15019 0.00000 -0.00002 0.00000 -0.00002 2.15017 A12 1.92919 0.00000 0.00001 0.00000 0.00001 1.92920 A13 2.14410 0.00000 -0.00001 0.00000 -0.00001 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95481 0.00000 0.00001 0.00000 0.00001 1.95482 A16 1.90523 0.00000 -0.00002 0.00000 -0.00002 1.90521 A17 1.85638 0.00000 -0.00001 0.00000 -0.00001 1.85636 A18 1.92899 0.00000 -0.00001 0.00001 -0.00001 1.92898 A19 1.91789 0.00000 0.00006 -0.00001 0.00005 1.91794 A20 1.89847 0.00000 -0.00002 0.00000 -0.00002 1.89844 A21 1.91617 0.00000 -0.00002 -0.00001 -0.00002 1.91615 A22 1.92927 0.00000 -0.00001 0.00000 0.00000 1.92927 A23 1.86725 0.00000 0.00001 0.00000 0.00001 1.86726 A24 1.91643 0.00000 -0.00003 0.00000 -0.00003 1.91640 A25 1.90702 0.00000 0.00003 0.00000 0.00003 1.90705 A26 1.92705 0.00000 0.00002 0.00000 0.00001 1.92706 A27 1.94248 0.00000 -0.00001 0.00000 -0.00001 1.94248 A28 1.92713 0.00000 0.00003 0.00000 0.00003 1.92716 A29 1.88482 0.00000 0.00001 -0.00001 0.00000 1.88482 A30 1.91548 0.00000 -0.00004 0.00000 -0.00004 1.91544 A31 1.90342 0.00000 0.00001 0.00001 0.00002 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92061 0.00000 -0.00001 0.00000 -0.00001 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00001 1.92757 A35 1.92814 0.00000 0.00000 -0.00001 0.00000 1.92813 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89977 A37 1.89524 0.00000 0.00001 0.00000 0.00001 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98443 0.00000 0.00000 0.00000 0.00000 1.98443 A40 2.14248 0.00000 -0.00004 0.00000 -0.00004 2.14244 A41 2.15621 0.00001 0.00004 0.00000 0.00004 2.15625 A42 1.92612 0.00000 0.00000 0.00000 -0.00001 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00001 0.00001 2.24517 A45 1.99301 0.00000 -0.00001 0.00000 -0.00001 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20846 0.00000 0.00001 0.00000 0.00001 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 -0.00001 0.00000 -0.00001 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09896 0.00000 0.00001 0.00000 0.00001 2.09897 A53 2.07731 0.00000 -0.00001 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 -0.00001 0.00000 -0.00001 2.10087 A56 2.09325 0.00000 0.00001 0.00000 0.00001 2.09326 A57 2.09228 0.00000 -0.00001 0.00000 -0.00001 2.09227 A58 2.09474 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09617 0.00000 0.00001 0.00000 0.00001 2.09618 A60 2.08978 0.00000 -0.00001 0.00000 -0.00001 2.08977 A61 2.09318 0.00000 0.00001 0.00000 0.00001 2.09319 A62 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09808 -0.00001 -0.00002 0.00000 -0.00002 2.09806 A67 2.14010 0.00001 0.00003 0.00000 0.00003 2.14013 A68 2.04449 -0.00001 -0.00001 0.00000 -0.00001 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08755 0.00000 0.00001 0.00000 0.00001 2.08756 A71 2.10224 0.00000 -0.00001 0.00000 -0.00001 2.10223 A72 2.07083 0.00000 -0.00001 0.00000 -0.00001 2.07082 A73 2.07573 0.00000 0.00001 0.00000 0.00001 2.07574 A74 2.13663 0.00000 0.00001 0.00000 0.00001 2.13663 A75 2.06335 0.00000 0.00001 0.00000 0.00001 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11999 0.00000 -0.00001 0.00000 -0.00001 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08473 0.00001 0.00001 0.00000 0.00001 2.08473 A82 2.05102 0.00000 -0.00001 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14020 0.00000 0.00004 0.00000 0.00004 3.14024 A85 3.14367 -0.00001 -0.00009 0.00001 -0.00008 3.14359 D1 -0.00054 0.00000 0.00004 0.00000 0.00004 -0.00050 D2 3.12891 0.00000 0.00003 0.00001 0.00004 3.12894 D3 0.00837 0.00000 -0.00002 -0.00001 -0.00003 0.00834 D4 -3.11068 0.00000 -0.00004 0.00000 -0.00004 -3.11072 D5 1.21937 0.00000 -0.00016 0.00001 -0.00015 1.21921 D6 -0.89746 0.00000 -0.00011 0.00001 -0.00010 -0.89756 D7 -2.99633 0.00000 -0.00013 0.00001 -0.00012 -2.99645 D8 0.00639 0.00000 0.00002 0.00000 0.00002 0.00641 D9 3.08292 0.00000 -0.00010 0.00000 -0.00009 3.08283 D10 -0.00806 0.00000 -0.00002 0.00000 -0.00002 -0.00808 D11 3.13795 0.00000 -0.00007 0.00001 -0.00006 3.13789 D12 -3.07718 0.00000 0.00011 -0.00001 0.00011 -3.07708 D13 0.06883 0.00000 0.00006 0.00000 0.00007 0.06889 D14 -1.60377 0.00000 -0.00003 -0.00002 -0.00005 -1.60382 D15 2.53735 0.00000 -0.00001 -0.00003 -0.00003 2.53731 D16 0.49180 0.00000 0.00004 -0.00002 0.00001 0.49181 D17 1.45835 0.00000 -0.00018 -0.00001 -0.00019 1.45817 D18 -0.68372 0.00000 -0.00015 -0.00002 -0.00017 -0.68389 D19 -2.72927 0.00000 -0.00011 -0.00002 -0.00013 -2.72939 D20 -0.00290 0.00000 -0.00002 0.00000 -0.00002 -0.00292 D21 3.13181 0.00000 0.00004 0.00001 0.00005 3.13186 D22 -0.00171 0.00000 0.00001 0.00000 0.00001 -0.00170 D23 -3.13629 0.00000 -0.00006 -0.00001 -0.00006 -3.13636 D24 0.00577 0.00000 0.00001 0.00000 0.00001 0.00578 D25 -3.14044 0.00000 0.00006 -0.00001 0.00005 -3.14039 D26 -0.00747 0.00000 -0.00005 0.00000 -0.00004 -0.00751 D27 -3.13681 0.00000 -0.00003 0.00000 -0.00004 -3.13685 D28 0.01433 0.00000 0.00003 -0.00001 0.00002 0.01436 D29 -3.13856 0.00000 0.00005 -0.00001 0.00004 -3.13853 D30 0.92978 0.00000 -0.00008 -0.00001 -0.00009 0.92969 D31 3.05431 0.00000 -0.00012 -0.00001 -0.00012 3.05418 D32 -1.11296 0.00000 -0.00010 0.00000 -0.00010 -1.11307 D33 3.05831 0.00000 -0.00011 0.00000 -0.00011 3.05820 D34 -1.10035 0.00000 -0.00015 0.00000 -0.00015 -1.10050 D35 1.01557 0.00000 -0.00013 0.00000 -0.00013 1.01544 D36 -1.12949 0.00000 -0.00011 0.00000 -0.00011 -1.12960 D37 0.99503 0.00000 -0.00015 0.00000 -0.00015 0.99489 D38 3.11095 0.00000 -0.00013 0.00000 -0.00013 3.11082 D39 -1.03087 0.00000 -0.00001 0.00000 -0.00002 -1.03089 D40 1.10097 0.00000 -0.00005 0.00000 -0.00005 1.10091 D41 -3.11959 0.00000 -0.00003 0.00000 -0.00003 -3.11962 D42 3.13564 0.00000 0.00003 0.00000 0.00003 3.13567 D43 -1.01571 0.00000 -0.00001 0.00000 0.00000 -1.01571 D44 1.04693 0.00000 0.00001 0.00000 0.00001 1.04694 D45 1.03181 0.00000 0.00000 0.00000 0.00000 1.03181 D46 -3.11954 0.00000 -0.00003 0.00000 -0.00003 -3.11958 D47 -1.05691 0.00000 -0.00002 0.00000 -0.00002 -1.05693 D48 -0.03451 0.00000 0.00003 0.00002 0.00005 -0.03447 D49 -3.14068 0.00000 0.00008 0.00002 0.00010 -3.14057 D50 2.03892 0.00000 0.00003 0.00001 0.00004 2.03896 D51 -1.06724 0.00000 0.00008 0.00001 0.00009 -1.06714 D52 -2.13480 0.00000 0.00002 0.00001 0.00003 -2.13477 D53 1.04222 0.00000 0.00008 0.00001 0.00009 1.04231 D54 1.00283 0.00000 -0.00003 0.00001 -0.00003 1.00280 D55 3.10066 0.00000 -0.00004 0.00001 -0.00003 3.10064 D56 -1.08975 0.00000 -0.00004 0.00001 -0.00003 -1.08978 D57 -1.13574 0.00000 -0.00004 0.00000 -0.00003 -1.13577 D58 0.96210 0.00000 -0.00004 0.00001 -0.00003 0.96207 D59 3.05487 0.00000 -0.00004 0.00001 -0.00003 3.05484 D60 3.08046 0.00000 -0.00002 0.00000 -0.00002 3.08044 D61 -1.10489 0.00000 -0.00002 0.00000 -0.00002 -1.10491 D62 0.98788 0.00000 -0.00002 0.00000 -0.00002 0.98786 D63 2.36408 0.00000 0.00020 -0.00002 0.00018 2.36426 D64 -0.79085 0.00000 0.00018 -0.00001 0.00017 -0.79068 D65 -1.77146 0.00000 0.00018 -0.00002 0.00016 -1.77130 D66 1.35679 0.00000 0.00016 -0.00001 0.00016 1.35695 D67 0.30421 0.00000 0.00017 -0.00001 0.00016 0.30438 D68 -2.85072 0.00000 0.00016 0.00000 0.00016 -2.85056 D69 -0.01445 0.00000 0.00000 0.00001 0.00001 -0.01444 D70 3.13942 0.00000 -0.00002 0.00001 -0.00001 3.13941 D71 3.10241 0.00000 0.00002 0.00000 0.00002 3.10243 D72 -0.02691 0.00000 0.00000 0.00000 0.00000 -0.02691 D73 2.83034 0.00000 -0.00001 0.00001 0.00000 2.83035 D74 -0.31036 0.00000 0.00005 0.00000 0.00005 -0.31031 D75 -0.32408 0.00000 0.00001 0.00001 0.00002 -0.32406 D76 2.81839 0.00000 0.00007 0.00000 0.00007 2.81846 D77 3.12983 0.00000 0.00005 -0.00001 0.00005 3.12987 D78 -0.03205 0.00000 0.00005 -0.00001 0.00004 -0.03200 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10867 0.00000 0.00000 0.00000 0.00000 3.10867 D81 -3.13340 0.00000 -0.00008 0.00001 -0.00007 -3.13347 D82 0.00284 0.00000 -0.00005 0.00000 -0.00005 0.00279 D83 0.00906 0.00000 -0.00002 0.00000 -0.00002 0.00903 D84 -3.13789 0.00000 0.00000 -0.00001 0.00000 -3.13789 D85 0.00725 0.00000 0.00002 0.00000 0.00002 0.00728 D86 3.13876 0.00000 0.00001 0.00000 0.00002 3.13878 D87 -3.11430 0.00000 0.00003 -0.00001 0.00002 -3.11428 D88 0.01720 0.00000 0.00002 0.00000 0.00002 0.01722 D89 3.13980 0.00000 0.00004 0.00001 0.00005 3.13986 D90 0.00183 0.00000 -0.00002 0.00000 -0.00002 0.00181 D91 0.00825 0.00000 0.00005 0.00000 0.00006 0.00831 D92 -3.12972 0.00000 -0.00001 -0.00001 -0.00002 -3.12974 D93 3.13986 0.00000 -0.00007 -0.00001 -0.00008 3.13978 D94 0.00059 0.00000 -0.00004 -0.00001 -0.00005 0.00054 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13856 0.00000 0.00002 0.00000 0.00002 3.13859 D97 -0.00015 0.00000 0.00003 0.00000 0.00002 -0.00013 D98 -3.13637 0.00000 0.00000 0.00001 0.00001 -3.13636 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00289 0.00000 -0.00002 0.00000 -0.00002 0.00287 D101 -3.10726 0.00000 0.00010 0.00000 0.00010 -3.10716 D102 0.02509 0.00000 0.00006 0.00000 0.00006 0.02515 D103 0.00080 0.00000 0.00005 0.00000 0.00005 0.00085 D104 3.13315 0.00000 0.00001 -0.00001 0.00000 3.13316 D105 -0.02548 0.00000 -0.00006 0.00000 -0.00006 -0.02554 D106 3.10539 0.00000 -0.00010 0.00000 -0.00010 3.10529 D107 -3.13267 0.00000 -0.00001 0.00000 -0.00001 -3.13267 D108 -0.00180 0.00000 -0.00005 0.00000 -0.00005 -0.00184 D109 3.14054 0.00000 -0.00006 0.00000 -0.00006 3.14048 D110 0.00075 0.00000 -0.00002 0.00000 -0.00002 0.00073 D111 0.00827 0.00000 -0.00002 0.00000 -0.00002 0.00825 D112 -3.13153 0.00000 0.00002 0.00000 0.00002 -3.13150 D113 -3.14114 0.00000 0.00003 0.00000 0.00003 -3.14111 D114 -0.00090 0.00000 0.00003 -0.00001 0.00003 -0.00088 D115 -0.00135 0.00000 -0.00001 0.00000 -0.00001 -0.00136 D116 3.13888 0.00000 -0.00001 -0.00001 -0.00002 3.13887 D117 0.00037 0.00000 0.00001 0.00000 0.00001 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13984 0.00000 0.00001 0.00000 0.00002 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00001 0.00109 D121 3.13228 0.00000 -0.00002 0.00000 -0.00002 3.13226 D122 0.00122 0.00000 0.00002 0.00000 0.00002 0.00124 D123 -0.00866 0.00000 -0.00002 0.00000 -0.00001 -0.00867 D124 -3.13972 0.00000 0.00003 0.00000 0.00003 -3.13969 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001143 0.000006 NO RMS Displacement 0.000249 0.000004 NO Predicted change in Energy=-6.658389D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989267 7.925940 6.668460 2 9 0 -2.028052 10.802617 2.837262 3 9 0 2.391034 9.503343 -0.018440 4 8 0 1.075322 8.397826 4.446925 5 7 0 1.120138 11.156067 5.091842 6 7 0 2.129764 10.893279 5.951664 7 7 0 2.734140 12.507252 4.485906 8 7 0 -0.506296 7.357954 6.483820 9 7 0 3.780732 4.283788 11.991847 10 6 0 3.069044 11.728055 5.548364 11 6 0 1.502052 12.113216 4.226192 12 6 0 -0.106729 10.393206 5.136834 13 6 0 -0.065834 9.168236 4.182018 14 6 0 -1.361358 8.310767 4.364330 15 6 0 -1.360439 7.093219 3.428883 16 6 0 -1.492514 7.854238 5.793697 17 6 0 -2.206006 7.240229 8.036248 18 6 0 -0.887182 7.011822 7.763675 19 6 0 2.993697 4.748757 11.278661 20 6 0 0.112517 6.436687 8.682819 21 6 0 -0.104899 6.412625 10.065326 22 6 0 0.834171 5.857629 10.919690 23 6 0 2.016726 5.323026 10.396632 24 6 0 2.249632 5.351278 9.017803 25 6 0 1.301603 5.905083 8.171595 26 6 0 0.050722 9.656784 2.740809 27 6 0 1.176461 9.341426 1.982411 28 6 0 1.295297 9.822007 0.688299 29 6 0 0.327037 10.619272 0.100319 30 6 0 -0.801631 10.940760 0.845898 31 6 0 -0.918368 10.458464 2.138000 32 1 0 4.028758 11.781457 6.041983 33 1 0 0.858177 12.485159 3.442110 34 1 0 0.938907 7.978476 5.313678 35 1 0 -2.220421 8.942557 4.126734 36 1 0 -2.753915 7.027425 8.941902 37 1 0 -1.006036 6.846934 10.484583 38 1 0 0.661380 5.844236 11.989706 39 1 0 3.167993 4.938836 8.615829 40 1 0 1.476357 5.924373 7.102367 41 1 0 1.956662 8.728657 2.413375 42 1 0 0.456208 10.978407 -0.913386 43 1 0 -1.590930 11.560752 0.437801 44 1 0 -0.943701 11.046099 4.885626 45 1 0 -0.221445 10.056426 6.167718 46 1 0 -0.473923 6.482388 3.610636 47 1 0 -2.250547 6.482285 3.596846 48 1 0 -1.354401 7.413688 2.384663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886439 0.000000 3 F 8.726425 5.419545 0.000000 4 O 4.656047 4.243225 4.784638 0.000000 5 N 5.459548 3.888336 5.519208 2.832988 0.000000 6 N 5.960150 5.195686 6.135334 3.098931 1.351923 7 N 7.649141 5.319988 5.424973 4.431770 2.190402 8 N 2.553791 5.242025 7.434824 2.780609 4.359880 9 N 9.350754 12.650830 13.168979 9.009461 10.095397 10 C 7.239740 5.846955 6.033104 4.034665 2.081782 11 C 6.608321 4.013530 5.061485 3.746325 1.345862 12 C 4.091737 3.024421 5.797200 2.419661 1.445401 13 C 4.033876 2.886151 4.877740 1.402121 2.487123 14 C 2.847314 2.997620 5.891635 2.439633 3.844844 15 C 3.720398 3.815148 5.636159 2.944714 5.042363 16 C 1.735114 4.209542 7.182092 2.950095 4.268563 17 C 1.718878 6.304897 9.546333 4.999037 5.921701 18 C 2.540447 6.319909 8.804300 4.095516 5.323794 19 C 8.194163 11.537954 12.271666 7.979253 9.101680 20 C 3.987051 7.603545 9.503049 4.766115 6.015227 21 C 4.706209 8.672684 10.838107 6.074567 6.981153 22 C 6.080259 9.898023 11.634335 6.957545 7.881563 23 C 6.762721 10.174979 11.228931 6.763109 7.935303 24 C 6.292405 9.285190 9.945518 5.617239 7.098204 25 C 4.975424 7.970417 9.011716 4.487553 6.090208 26 C 5.259639 2.375613 3.621334 2.354912 2.986445 27 C 6.427749 3.624190 2.346233 2.640917 3.600647 28 C 7.597031 4.077288 1.342263 4.025413 4.604518 29 C 7.835330 3.615372 2.349358 4.938394 5.082564 30 C 6.912099 2.342802 3.606434 4.791332 4.665575 31 C 5.588146 1.356026 4.063820 3.681327 3.656137 32 H 8.031822 6.921944 6.678374 4.766126 3.123132 33 H 6.782230 3.395159 4.818328 4.214629 2.134648 34 H 4.155569 4.786569 5.732833 0.972483 3.190476 35 H 2.843415 2.271467 6.225951 3.355767 4.121940 36 H 2.455862 7.214262 10.624896 6.061837 6.846673 37 H 4.433989 8.670263 11.353858 6.571957 7.222943 38 H 6.780588 10.751084 12.671873 7.974065 8.718173 39 H 7.115257 9.735226 9.797397 5.807206 7.434121 40 H 4.912875 7.366767 8.021942 3.651050 5.616024 41 H 6.573608 4.512087 2.588927 2.240879 3.710293 42 H 8.869794 4.502200 2.592353 5.981274 6.044429 43 H 7.347674 2.554067 4.505233 5.760735 5.401273 44 H 4.135001 2.330428 6.127840 3.358908 2.077029 45 H 3.528534 3.861679 6.737916 2.719134 2.041217 46 H 4.214391 4.655943 5.523074 2.601623 5.155412 47 H 3.473422 4.392236 6.613726 3.931073 5.953215 48 H 4.613687 3.484751 4.916284 3.335417 5.239996 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441905 6.403698 0.000000 9 N 9.104662 11.183016 7.626759 0.000000 10 C 1.319753 1.359457 5.723278 9.871276 0.000000 11 C 2.204433 1.319377 5.634081 11.260449 2.086133 12 C 2.432267 3.600477 3.344664 9.971386 3.469397 13 C 3.305764 4.368207 2.961321 9.982351 4.271655 14 C 4.623519 5.865012 2.476131 10.041746 5.719113 15 C 5.743378 6.869835 3.183125 10.375398 6.752349 16 C 4.730922 6.420706 1.301997 8.886636 5.989529 17 C 6.040626 8.046831 2.304974 7.760691 7.359096 18 C 5.239375 7.352380 1.379460 6.863601 6.542337 19 C 8.177923 10.315189 6.484470 1.159419 9.030647 20 C 5.602652 7.831905 2.463180 5.388918 6.823814 21 C 6.480138 8.736964 3.725849 4.831310 7.663593 22 C 7.191496 9.445684 4.870808 3.508378 8.264847 23 C 7.127288 9.330834 5.081010 2.595466 8.101696 24 C 6.334773 8.484150 4.247700 3.511230 7.305596 25 C 5.522322 7.695785 2.868434 4.834149 6.626627 26 C 4.020065 4.286171 4.427756 11.329773 4.613327 27 C 4.367150 4.326235 5.198896 11.513068 4.689764 28 C 5.435712 4.868534 6.550218 12.830411 5.513567 29 C 6.128877 5.347147 7.216628 13.909521 6.199128 30 C 5.887629 5.310860 6.686545 13.767552 6.141265 31 C 4.901449 4.801147 5.354355 12.542187 5.398323 32 H 2.098379 2.150393 6.350536 9.574833 1.080539 33 H 3.232472 2.146913 6.115719 12.202532 3.146020 34 H 3.212668 4.941445 1.960330 8.143993 4.318784 35 H 5.104879 6.114223 3.317386 10.935171 6.144792 36 H 6.909173 8.944448 3.347119 7.715654 8.216987 37 H 6.837653 9.056061 4.064110 5.635131 8.049713 38 H 8.006681 10.246908 5.828344 3.487887 9.050252 39 H 6.605383 8.632810 4.888557 3.493141 7.450680 40 H 5.142089 7.194594 2.523621 5.648776 6.215650 41 H 4.151511 4.379228 4.951112 10.715933 4.479056 42 H 7.066607 6.056294 8.291728 14.913598 7.010213 43 H 6.685190 5.999104 7.442734 14.673272 6.918178 44 H 3.256682 3.977594 4.043261 10.887951 4.123882 45 H 2.505033 4.191721 2.731815 9.124760 3.742360 46 H 5.631656 6.881624 3.003806 9.653011 6.620002 47 H 6.647493 7.870055 3.484799 10.568147 7.721695 48 H 6.080333 6.861179 4.186344 11.334189 6.941875 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336634 1.553672 0.000000 14 C 4.762018 2.550962 1.564248 0.000000 15 C 5.833518 3.921581 2.559083 1.535410 0.000000 16 C 5.437223 2.966181 2.521808 1.506225 2.487758 17 C 7.211950 4.770202 4.811718 3.916946 4.686620 18 C 6.651800 4.352374 4.260633 3.669829 4.361309 19 C 10.305221 8.899129 8.902520 8.914168 9.277608 20 C 7.349511 5.317530 5.267863 4.932933 5.495860 21 C 8.317122 6.335224 6.496786 6.138647 6.788369 22 C 9.185932 7.409330 7.560843 7.335597 7.902859 23 C 9.189445 7.607974 7.598955 7.531714 7.942817 24 C 8.321191 6.784939 6.581441 6.591862 6.877717 25 C 7.358485 5.597894 5.332427 5.232012 5.566997 26 C 3.216641 2.511582 1.526220 2.538021 3.006108 27 C 3.580976 3.564155 2.532107 3.629920 3.685455 28 C 4.220079 4.699085 3.806069 4.780676 4.691484 29 C 4.542615 5.060211 4.349726 5.134361 5.134196 30 C 4.255349 4.381191 3.848757 4.428263 4.667724 31 C 3.599609 3.107414 2.563106 3.124962 3.631347 32 H 3.129122 4.455198 5.201354 6.626731 7.606005 33 H 1.080602 2.859965 3.521823 4.816884 5.830561 34 H 4.312288 2.637337 1.925016 2.510558 3.102116 35 H 4.890785 2.755427 2.167079 1.092519 2.155601 36 H 8.137349 5.728404 5.870719 4.953822 5.686781 37 H 8.555214 6.479446 6.781943 6.302901 7.068887 38 H 10.013940 8.261052 8.516913 8.265689 8.884560 39 H 8.574147 7.251025 6.928502 7.068252 7.214740 40 H 6.824575 5.132246 4.629194 4.609159 4.786240 41 H 3.866293 3.800728 2.722465 3.871707 3.835241 42 H 5.366269 6.104467 5.432530 6.186609 6.103293 43 H 4.921753 5.064279 4.697787 5.102228 5.381314 44 H 2.748690 1.090823 2.189083 2.815711 4.233324 45 H 3.312152 1.090552 2.180849 2.756617 4.192746 46 H 5.999135 4.214096 2.776111 2.167618 1.091815 47 H 6.795989 4.718349 3.511371 2.173255 1.092586 48 H 5.799665 4.243660 2.822999 2.173449 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226410 1.365929 0.000000 19 C 7.736597 6.614952 5.704193 0.000000 20 C 3.596192 2.537574 1.474789 4.229504 0.000000 21 C 4.717047 3.035908 2.503718 3.720476 1.399705 22 C 5.972915 4.412312 3.775666 2.453978 2.420679 23 C 6.317342 5.203705 4.268158 1.436048 2.793458 24 C 5.537448 4.938046 3.764286 2.455228 2.420246 25 C 4.154599 3.755563 2.486373 3.722114 1.399242 26 C 3.866637 6.242935 5.753665 10.278363 6.758722 27 C 4.884779 7.246037 6.565721 10.526881 7.380037 28 C 6.140773 8.539148 7.919677 11.864999 8.761946 29 C 6.585646 8.989616 8.556579 12.904625 9.549834 30 C 5.872363 8.207760 7.956098 12.711725 9.085134 31 C 4.525015 6.841372 6.597615 11.465456 7.750617 32 H 6.780055 7.966939 7.062584 8.829100 7.132848 33 H 5.700977 7.616075 7.188853 11.217125 8.037726 34 H 2.481464 4.224674 3.204919 7.087614 3.796202 35 H 2.119682 4.264086 4.328118 9.794133 5.699113 36 H 3.490837 1.079675 2.207522 6.609676 2.938116 37 H 4.822420 2.754806 2.728490 4.585932 2.160050 38 H 6.860750 5.079422 4.649800 2.673082 3.404079 39 H 6.179346 5.874707 4.633344 2.675291 3.403525 40 H 3.775075 4.020374 2.684434 4.596284 2.149501 41 H 4.907953 7.152616 6.297672 9.772837 6.925311 42 H 7.651334 10.057698 9.634826 13.924561 10.622263 43 H 6.514104 8.762512 8.651962 13.599497 9.855865 44 H 3.363594 5.099458 4.955981 9.799516 6.064729 45 H 2.570047 3.919292 3.501413 8.039293 4.420382 46 H 2.772230 4.812533 4.206996 8.592349 5.106176 47 H 2.698708 4.503859 4.416065 9.461368 5.608321 48 H 3.440156 5.718018 5.414199 10.252366 6.540118 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407962 1.399223 0.000000 24 C 2.787038 2.424272 1.398647 0.000000 25 C 2.412895 2.787969 2.408522 1.386192 0.000000 26 C 8.012324 9.052153 9.014336 7.922956 6.718140 27 C 8.692139 9.598383 9.362302 8.159027 7.080262 28 C 10.075369 10.982272 10.724412 9.501516 8.446423 29 C 10.825147 11.831704 11.701253 10.534213 9.397811 30 C 10.295013 11.401550 11.433223 10.360142 9.134959 31 C 8.937172 10.067629 10.158371 9.135166 7.878186 32 H 7.880277 8.311988 8.045034 7.305340 6.819413 33 H 9.037155 9.991943 10.050062 9.160609 8.115544 34 H 5.110732 5.994692 5.835198 4.726596 3.549394 35 H 6.792854 8.061735 8.388447 7.536658 6.163749 36 H 2.942337 4.260802 5.270695 5.277378 4.277879 37 H 1.084642 2.134105 3.386313 3.871409 3.400322 38 H 2.147904 1.083961 2.155577 3.405549 3.871894 39 H 3.871036 3.405684 2.155058 1.084010 2.148113 40 H 3.393801 3.871539 3.392020 2.143662 1.083587 41 H 8.256294 9.047662 8.679535 7.423678 6.446610 42 H 11.903500 12.899105 12.741077 11.554629 10.439836 43 H 11.018200 12.176893 12.292384 11.266051 10.008242 44 H 7.000140 8.154200 8.478730 7.726787 6.501463 45 H 5.336873 6.428488 6.730394 6.030558 4.854776 46 H 6.465606 7.451423 7.321010 6.159108 4.928298 47 H 6.815415 7.970553 8.111139 7.135654 5.820589 48 H 7.845761 8.947506 8.940190 7.825671 6.543610 26 27 28 29 30 26 C 0.000000 27 C 1.393523 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428308 1.385235 0.000000 30 C 2.442496 2.786105 2.381922 1.390373 0.000000 31 C 1.394706 2.379137 2.721584 2.393541 1.384111 32 H 5.588985 5.528967 6.322435 7.096251 7.144140 33 H 3.023824 3.480673 3.855765 3.864092 3.446803 34 H 3.197693 3.607132 4.991968 5.875993 5.636102 35 H 2.754814 4.036833 4.995651 5.051032 4.095077 36 H 7.296100 8.320876 9.608734 10.028321 9.201678 37 H 8.305301 9.125389 10.493539 11.128367 10.474036 38 H 10.022501 10.613275 11.997763 12.816797 12.340965 39 H 8.154279 8.206779 9.497267 10.623195 10.590223 40 H 5.914940 6.162803 7.507636 8.508330 8.336472 41 H 2.145050 1.081632 2.146789 3.402988 3.867630 42 H 3.906948 3.403544 2.146328 1.083172 2.163020 43 H 3.409393 3.869067 3.378799 2.163071 1.083478 44 H 2.742137 3.978651 4.912134 4.969519 4.043598 45 H 3.460852 4.470142 5.690298 6.118084 5.425903 46 H 3.332963 3.680894 4.777369 5.484312 5.256258 47 H 4.013239 4.746101 5.673306 5.998692 5.435538 48 H 2.670709 3.206749 3.962139 4.280330 3.887619 31 32 33 34 35 31 C 0.000000 32 H 6.439367 0.000000 33 H 2.994045 4.160183 0.000000 34 H 4.436749 4.953813 4.880519 0.000000 35 H 2.819287 7.125992 4.743048 3.509934 0.000000 36 H 7.838006 8.775819 8.548788 5.263596 5.209433 37 H 9.094849 8.332788 9.212019 5.639278 6.803574 38 H 10.992853 9.053465 10.825986 7.014368 8.929205 39 H 9.440705 7.361186 9.436609 5.011231 8.075689 40 H 7.137060 6.476465 7.538139 2.776257 5.624055 41 H 3.366580 5.174937 4.046760 3.163914 4.519886 42 H 3.386850 7.860354 4.626254 6.928846 6.059029 43 H 2.134960 7.939550 3.984787 6.557968 4.567212 44 H 2.809877 5.157834 2.720551 3.624603 2.575038 45 H 4.109253 4.588656 3.807002 2.528572 3.066305 46 H 4.263258 7.366527 6.151110 2.671090 3.060889 47 H 4.439925 8.572607 6.761849 3.919020 2.516868 48 H 3.085713 7.837844 5.633250 3.762629 2.474316 36 37 38 39 40 36 H 0.000000 37 H 2.338274 0.000000 38 H 4.727926 2.459893 0.000000 39 H 6.287887 4.955360 4.299524 0.000000 40 H 4.742975 4.295670 4.955471 2.474567 0.000000 41 H 8.228328 8.801299 10.084828 7.368887 5.484647 42 H 11.092422 12.211508 13.888542 11.603281 9.530805 43 H 9.706869 11.113056 13.084264 11.548907 9.251673 44 H 5.989990 6.998942 8.950062 8.253429 6.082984 45 H 4.825386 5.436152 7.239991 6.608424 4.563986 46 H 5.823901 6.904143 8.479680 6.379503 4.038212 47 H 5.396311 7.008759 8.906544 7.545395 5.146819 48 H 6.716042 8.127194 9.938984 8.087297 5.699823 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950662 2.521033 0.000000 44 H 4.460344 5.965976 4.524038 0.000000 45 H 4.538966 7.172956 6.080331 1.773376 0.000000 46 H 3.519503 6.445627 6.091335 4.761696 4.401836 47 H 4.914000 6.919814 6.017099 4.919065 4.847796 48 H 3.562738 5.182919 4.587412 4.429210 4.751753 46 47 48 46 H 0.000000 47 H 1.776678 0.000000 48 H 1.773576 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327632 0.0729493 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5795098192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5370590703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000270 -0.000081 0.000065 Rot= 1.000000 0.000002 0.000002 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3646 3435. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3665 3516. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 5 cycles NFock= 5 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 -0.000000840 0.000000882 0.000000382 2 9 -0.000000069 0.000001117 0.000000637 3 9 -0.000000291 0.000001047 -0.000000028 4 8 -0.000000303 -0.000001511 0.000000950 5 7 0.000000190 0.000001539 -0.000000548 6 7 0.000000728 -0.000001770 0.000001349 7 7 0.000001573 0.000000631 0.000000324 8 7 -0.000000512 -0.000000778 0.000000439 9 7 0.000000580 -0.000002273 -0.000000771 10 6 0.000000453 -0.000000887 0.000000087 11 6 -0.000000580 -0.000000320 0.000001229 12 6 -0.000000262 -0.000000327 0.000001220 13 6 0.000001242 0.000001874 -0.000000063 14 6 -0.000000079 0.000000037 0.000000035 15 6 -0.000000390 0.000000866 -0.000000365 16 6 0.000000583 0.000001123 -0.000000630 17 6 0.000000673 -0.000000851 -0.000000428 18 6 -0.000000412 -0.000000067 0.000001501 19 6 -0.000001832 -0.000000997 -0.000001865 20 6 -0.000000391 -0.000001031 -0.000000134 21 6 -0.000000014 -0.000000564 -0.000001102 22 6 -0.000000555 -0.000001268 0.000000120 23 6 0.000000047 -0.000001765 -0.000000623 24 6 0.000000309 -0.000000906 -0.000002238 25 6 -0.000000645 -0.000000986 -0.000000704 26 6 0.000000170 0.000000425 0.000002401 27 6 0.000001096 0.000000214 -0.000000451 28 6 0.000000267 0.000000314 0.000000369 29 6 -0.000000289 0.000001911 0.000000347 30 6 -0.000000065 0.000001493 0.000000113 31 6 -0.000000888 0.000001201 0.000000427 32 1 0.000000813 -0.000000631 0.000000881 33 1 0.000000387 0.000000271 0.000000317 34 1 0.000000301 0.000000278 -0.000001345 35 1 -0.000001318 0.000000538 0.000000142 36 1 0.000000776 -0.000000219 -0.000000587 37 1 0.000000759 -0.000001122 -0.000000275 38 1 -0.000000030 -0.000001317 -0.000000244 39 1 -0.000000004 -0.000001355 -0.000001282 40 1 0.000000014 -0.000000499 -0.000000178 41 1 -0.000000321 0.000000298 -0.000000227 42 1 -0.000000347 0.000001192 0.000000594 43 1 0.000000084 0.000001368 0.000000821 44 1 0.000000684 -0.000000015 0.000000444 45 1 0.000000416 0.000000495 0.000000128 46 1 -0.000001191 0.000000787 -0.000000523 47 1 -0.000000021 0.000001097 -0.000000175 48 1 -0.000000496 0.000000458 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002401 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001449 RMS 0.000000384 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= -6.62D-09 DEPred=-6.66D-09 R= 9.94D-01 Trust test= 9.94D-01 RLast= 8.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00189 0.00363 0.00432 0.00598 Eigenvalues --- 0.00676 0.00803 0.00836 0.01009 0.01257 Eigenvalues --- 0.01393 0.01619 0.01750 0.01818 0.01923 Eigenvalues --- 0.01950 0.02022 0.02037 0.02084 0.02123 Eigenvalues --- 0.02159 0.02190 0.02238 0.02295 0.02379 Eigenvalues --- 0.02401 0.02475 0.02594 0.02693 0.02881 Eigenvalues --- 0.03049 0.03271 0.03551 0.04063 0.04318 Eigenvalues --- 0.04482 0.04802 0.05090 0.05311 0.05380 Eigenvalues --- 0.05507 0.05786 0.06173 0.06220 0.06978 Eigenvalues --- 0.07260 0.08051 0.08351 0.08566 0.10253 Eigenvalues --- 0.11352 0.11450 0.12674 0.12899 0.13076 Eigenvalues --- 0.13571 0.14030 0.14418 0.14624 0.14863 Eigenvalues --- 0.15275 0.15479 0.15629 0.16044 0.16275 Eigenvalues --- 0.17022 0.17138 0.17969 0.18859 0.19446 Eigenvalues --- 0.20007 0.20082 0.20843 0.20869 0.21397 Eigenvalues --- 0.21735 0.21960 0.22126 0.22922 0.23165 Eigenvalues --- 0.23773 0.24303 0.24890 0.25256 0.26562 Eigenvalues --- 0.27280 0.27571 0.28429 0.29446 0.30745 Eigenvalues --- 0.31092 0.31284 0.31682 0.32836 0.33184 Eigenvalues --- 0.33862 0.34011 0.34211 0.34637 0.34945 Eigenvalues --- 0.35041 0.35167 0.35540 0.35635 0.35650 Eigenvalues --- 0.35694 0.35766 0.35871 0.36332 0.36798 Eigenvalues --- 0.36922 0.37272 0.37692 0.38516 0.39476 Eigenvalues --- 0.40198 0.40718 0.41533 0.42318 0.43504 Eigenvalues --- 0.44024 0.45931 0.46097 0.46957 0.47667 Eigenvalues --- 0.48110 0.48580 0.49303 0.50227 0.50452 Eigenvalues --- 0.51173 0.52345 0.52779 0.54033 0.56536 Eigenvalues --- 0.59655 0.63173 1.22190 Eigenvalue 1 is 1.46D-10 Eigenvector: D65 D66 D63 D64 D67 1 0.28226 0.27242 0.25205 0.24221 0.23547 D68 D5 D75 D76 D6 1 0.22563 -0.19957 -0.18588 -0.18469 -0.18165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 220 219 218 217 216 RFO step: Lambda=-7.09579465D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07037 0.01799 0.42506 0.07548 0.41110 Iteration 1 RMS(Cart)= 0.00004438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00001 3.24821 R3 2.56252 0.00000 0.00000 0.00001 0.00001 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53650 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83773 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00000 -0.00001 -0.00001 2.55475 R8 2.54331 0.00000 0.00000 0.00001 0.00001 2.54332 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00001 2.56901 R12 2.49326 0.00000 0.00000 0.00001 0.00001 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00001 0.00001 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 -0.00001 -0.00001 2.06083 R21 2.95600 0.00000 0.00001 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00001 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 -0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00001 0.00001 2.61836 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00001 0.00001 2.64307 R40 2.61952 0.00000 0.00000 0.00001 0.00000 2.61953 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00001 0.00001 2.63339 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00001 0.00001 2.61560 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 -0.00001 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00001 0.00001 1.78668 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00001 0.00001 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 -0.00001 -0.00001 2.14409 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95482 0.00000 0.00000 -0.00001 -0.00001 1.95481 A16 1.90521 0.00000 0.00000 0.00002 0.00002 1.90522 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92898 0.00000 -0.00001 0.00001 0.00001 1.92899 A19 1.91794 0.00000 0.00001 -0.00001 0.00000 1.91795 A20 1.89844 0.00000 0.00000 -0.00002 -0.00001 1.89843 A21 1.91615 0.00000 0.00001 0.00000 0.00001 1.91616 A22 1.92927 0.00000 0.00000 0.00001 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 -0.00002 -0.00002 1.90703 A26 1.92706 0.00000 0.00000 0.00001 0.00001 1.92707 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94247 A28 1.92716 0.00000 0.00000 -0.00001 -0.00001 1.92714 A29 1.88482 0.00000 0.00001 0.00000 0.00001 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00001 1.91545 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00001 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 -0.00001 -0.00001 1.92756 A35 1.92813 0.00000 0.00001 -0.00001 0.00000 1.92813 A36 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A37 1.89525 0.00000 0.00000 0.00001 0.00001 1.89526 A38 1.89180 0.00000 0.00000 0.00001 0.00001 1.89181 A39 1.98443 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 -0.00001 -0.00001 2.14243 A41 2.15625 0.00000 0.00000 0.00001 0.00001 2.15626 A42 1.92611 0.00000 0.00000 -0.00001 0.00000 1.92610 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24517 0.00000 -0.00001 0.00001 0.00000 2.24517 A45 1.99300 0.00000 0.00000 0.00001 0.00000 1.99301 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 -0.00001 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00001 0.00000 2.07731 A54 2.08902 0.00000 0.00000 0.00000 -0.00001 2.08901 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00001 2.09618 A60 2.08977 0.00000 0.00000 0.00000 -0.00001 2.08976 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09320 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10592 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00001 0.00001 2.09807 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 -0.00001 2.04448 A69 2.09336 0.00000 0.00000 0.00001 0.00001 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 -0.00001 -0.00001 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00001 0.00001 2.07574 A74 2.13663 0.00000 0.00000 -0.00001 -0.00001 2.13662 A75 2.06336 0.00000 0.00000 0.00001 0.00001 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 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0.00001 0.00000 3.13878 D87 -3.11428 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13986 0.00000 -0.00001 -0.00002 -0.00003 3.13983 D90 0.00181 0.00000 0.00000 -0.00001 -0.00001 0.00179 D91 0.00831 0.00000 0.00000 -0.00002 -0.00002 0.00829 D92 -3.12974 0.00000 0.00001 -0.00001 -0.00001 -3.12975 D93 3.13978 0.00000 0.00001 0.00001 0.00001 3.13979 D94 0.00054 0.00000 0.00001 0.00000 0.00001 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13859 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00001 0.00002 -0.00011 D98 -3.13636 0.00000 -0.00001 0.00000 -0.00001 -3.13637 D99 3.13910 0.00000 0.00001 0.00001 0.00002 3.13912 D100 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D101 -3.10716 0.00000 0.00000 0.00002 0.00002 -3.10714 D102 0.02515 0.00000 0.00000 0.00002 0.00002 0.02517 D103 0.00085 0.00000 0.00000 0.00000 0.00001 0.00085 D104 3.13316 0.00000 0.00001 0.00000 0.00001 3.13316 D105 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0.00000 0.00000 0.00003 0.00002 -0.00865 D124 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.146846D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989233 7.926037 6.668504 2 9 0 -2.028082 10.802544 2.837245 3 9 0 2.391100 9.503449 -0.018405 4 8 0 1.075329 8.397836 4.446943 5 7 0 1.120117 11.156087 5.091800 6 7 0 2.129736 10.893302 5.951623 7 7 0 2.734138 12.507243 4.485838 8 7 0 -0.506291 7.357942 6.483842 9 7 0 3.780755 4.283795 11.991846 10 6 0 3.069027 11.728066 5.548319 11 6 0 1.502045 12.113212 4.226124 12 6 0 -0.106751 10.393231 5.136804 13 6 0 -0.065833 9.168234 4.182019 14 6 0 -1.361354 8.310761 4.364341 15 6 0 -1.360422 7.093198 3.428912 16 6 0 -1.492495 7.854259 5.793721 17 6 0 -2.205988 7.240298 8.036291 18 6 0 -0.887180 7.011833 7.763702 19 6 0 2.993694 4.748717 11.278653 20 6 0 0.112504 6.436662 8.682835 21 6 0 -0.104913 6.412583 10.065342 22 6 0 0.834155 5.857568 10.919703 23 6 0 2.016712 5.322976 10.396632 24 6 0 2.249620 5.351239 9.017799 25 6 0 1.301583 5.905051 8.171601 26 6 0 0.050727 9.656779 2.740806 27 6 0 1.176486 9.341458 1.982413 28 6 0 1.295333 9.822060 0.688309 29 6 0 0.327049 10.619294 0.100324 30 6 0 -0.801634 10.940750 0.845891 31 6 0 -0.918374 10.458441 2.137991 32 1 0 4.028735 11.781467 6.041950 33 1 0 0.858172 12.485135 3.442030 34 1 0 0.938902 7.978477 5.313687 35 1 0 -2.220423 8.942536 4.126736 36 1 0 -2.753894 7.027524 8.941952 37 1 0 -1.006051 6.846887 10.484598 38 1 0 0.661361 5.844158 11.989718 39 1 0 3.167983 4.938809 8.615818 40 1 0 1.476334 5.924358 7.102373 41 1 0 1.956696 8.728700 2.413378 42 1 0 0.456223 10.978440 -0.913376 43 1 0 -1.590938 11.560732 0.437793 44 1 0 -0.943733 11.046107 4.885584 45 1 0 -0.221474 10.056480 6.167691 46 1 0 -0.473899 6.482379 3.610672 47 1 0 -2.250520 6.482260 3.596898 48 1 0 -1.354395 7.413654 2.384689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886374 0.000000 3 F 8.726452 5.419553 0.000000 4 O 4.656028 4.243219 4.784659 0.000000 5 N 5.459485 3.888338 5.519130 2.832983 0.000000 6 N 5.960070 5.195675 6.135245 3.098901 1.351918 7 N 7.649083 5.320019 5.424819 4.431747 2.190406 8 N 2.553788 5.242023 7.434870 2.780623 4.359918 9 N 9.350756 12.650826 13.168980 9.009452 10.095446 10 C 7.239666 5.846968 6.032986 4.034636 2.081783 11 C 6.608270 4.013556 5.061354 3.746313 1.345865 12 C 4.091681 3.024405 5.797167 2.419673 1.445399 13 C 4.033848 2.886141 4.877750 1.402122 2.487114 14 C 2.847310 2.997587 5.891678 2.439637 3.844837 15 C 3.720431 3.815113 5.636242 2.944716 5.042354 16 C 1.735114 4.209512 7.182127 2.950086 4.268548 17 C 1.718881 6.304865 9.546370 4.999035 5.921689 18 C 2.540444 6.319899 8.804343 4.095527 5.323828 19 C 8.194161 11.537957 12.271680 7.979253 9.101749 20 C 3.987047 7.603550 9.503092 4.766133 6.015297 21 C 4.706204 8.672700 10.838149 6.074588 6.981236 22 C 6.080259 9.898046 11.634376 6.957568 7.881657 23 C 6.762718 10.174987 11.228959 6.763119 7.935383 24 C 6.292405 9.285188 9.945543 5.617245 7.098274 25 C 4.975418 7.970411 9.011754 4.487566 6.090277 26 C 5.259623 2.375610 3.621340 2.354920 2.986418 27 C 6.427758 3.624192 2.346231 2.640939 3.600603 28 C 7.597048 4.077298 1.342261 4.025436 4.604461 29 C 7.835327 3.615378 2.349364 4.938409 5.082513 30 C 6.912084 2.342811 3.606438 4.791343 4.665537 31 C 5.588119 1.356029 4.063824 3.681331 3.656111 32 H 8.031736 6.921955 6.678257 4.766090 3.123130 33 H 6.782186 3.395194 4.818187 4.214620 2.134649 34 H 4.155541 4.786555 5.732854 0.972481 3.190498 35 H 2.843400 2.271434 6.225990 3.355773 4.121937 36 H 2.455866 7.214224 10.624931 6.061833 6.846654 37 H 4.433977 8.670282 11.353899 6.571976 7.223023 38 H 6.780588 10.751114 12.671914 7.974089 8.718274 39 H 7.115256 9.735214 9.797412 5.807202 7.434178 40 H 4.912867 7.366747 8.021980 3.651057 5.616074 41 H 6.573628 4.512089 2.588920 2.240907 3.710258 42 H 8.869794 4.502207 2.592359 5.981289 6.044374 43 H 7.347653 2.554078 4.505236 5.760744 5.401235 44 H 4.134938 2.330414 6.127806 3.358922 2.077041 45 H 3.528469 3.861647 6.737891 2.719149 2.041211 46 H 4.214426 4.655910 5.523159 2.601621 5.155402 47 H 3.473463 4.392198 6.613821 3.931066 5.953199 48 H 4.613708 3.484715 4.916385 3.335426 5.239988 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441922 6.403726 0.000000 9 N 9.104710 11.183052 7.626745 0.000000 10 C 1.319754 1.359461 5.723293 9.871310 0.000000 11 C 2.204432 1.319381 5.634119 11.260494 2.086138 12 C 2.432257 3.600480 3.344715 9.971435 3.469394 13 C 3.305735 4.368195 2.961343 9.982353 4.271634 14 C 4.623494 5.865005 2.476143 10.041741 5.719095 15 C 5.743350 6.869818 3.183116 10.375369 6.752326 16 C 4.730885 6.420689 1.301997 8.886626 5.989498 17 C 6.040595 8.046817 2.304974 7.760697 7.359065 18 C 5.239392 7.352406 1.379460 6.863600 6.542351 19 C 8.177996 10.315253 6.484456 1.159422 9.030710 20 C 5.602713 7.831968 2.463176 5.388919 6.823869 21 C 6.480216 8.737045 3.725848 4.831312 7.663665 22 C 7.191590 9.445778 4.870808 3.508377 8.264935 23 C 7.127371 9.330910 5.080999 2.595467 8.101771 24 C 6.334846 8.484210 4.247686 3.511234 7.305658 25 C 5.522390 7.695843 2.868419 4.834153 6.626686 26 C 4.020026 4.286138 4.427780 11.329775 4.613295 27 C 4.367096 4.326154 5.198936 11.513076 4.689701 28 C 5.435647 4.868429 6.550261 12.830418 5.513487 29 C 6.128821 5.347071 7.216660 13.909526 6.199070 30 C 5.887587 5.310819 6.686571 13.767558 6.141230 31 C 4.901415 4.801128 5.354375 12.542190 5.398301 32 H 2.098378 2.150399 6.350535 9.574854 1.080538 33 H 3.232470 2.146922 6.115758 12.202575 3.146027 34 H 3.212671 4.941450 1.960334 8.143993 4.318785 35 H 5.104859 6.114227 3.317400 10.935171 6.144783 36 H 6.909136 8.944427 3.347118 7.715668 8.216949 37 H 6.837727 9.056145 4.064109 5.635135 8.049784 38 H 8.006783 10.247015 5.828346 3.487887 9.050350 39 H 6.605444 8.632853 4.888539 3.493150 7.450728 40 H 5.142137 7.194631 2.523598 5.648782 6.215689 41 H 4.151460 4.379143 4.951158 10.715943 4.478988 42 H 7.066548 6.056208 8.291760 14.913603 7.010149 43 H 6.685147 5.999070 7.442756 14.673276 6.918146 44 H 3.256686 3.977619 4.043309 10.888003 4.123897 45 H 2.505024 4.191720 2.731882 9.124829 3.742354 46 H 5.631626 6.881599 3.003792 9.652975 6.619972 47 H 6.647456 7.870035 3.484767 10.568097 7.721664 48 H 6.080308 6.861165 4.186341 11.334163 6.941857 11 12 13 14 15 11 C 0.000000 12 C 2.525054 0.000000 13 C 3.336627 1.553675 0.000000 14 C 4.762015 2.550962 1.564249 0.000000 15 C 5.833507 3.921582 2.559083 1.535411 0.000000 16 C 5.437215 2.966176 2.521801 1.506227 2.487767 17 C 7.211946 4.770199 4.811716 3.916952 4.686636 18 C 6.651836 4.352415 4.260649 3.669838 4.361305 19 C 10.305289 8.899192 8.902531 8.914164 9.277573 20 C 7.349580 5.317598 5.267888 4.932940 5.495840 21 C 8.317208 6.335302 6.496817 6.138659 6.788353 22 C 9.186030 7.409417 7.560877 7.335610 7.902841 23 C 9.189525 7.608047 7.598975 7.531715 7.942786 24 C 8.321255 6.785004 6.581454 6.591857 6.877680 25 C 7.358548 5.597960 5.332443 5.232007 5.566961 26 C 3.216606 2.511566 1.526223 2.538031 3.006123 27 C 3.580900 3.564141 2.532119 3.629951 3.685503 28 C 4.219981 4.699061 3.806083 4.780713 4.691548 29 C 4.542536 5.060179 4.349731 5.134381 5.134239 30 C 4.255300 4.381161 3.848762 4.428275 4.667751 31 C 3.599583 3.107389 2.563106 3.124963 3.631355 32 H 3.129128 4.455191 5.201328 6.626706 7.605974 33 H 1.080603 2.859965 3.521819 4.816882 5.830551 34 H 4.312303 2.637368 1.925015 2.510547 3.102094 35 H 4.890791 2.755425 2.167085 1.092518 2.155600 36 H 8.137338 5.728395 5.870714 4.953826 5.686800 37 H 8.555304 6.479521 6.781973 6.302913 7.068872 38 H 10.014049 8.261143 8.516951 8.265705 8.884543 39 H 8.574195 7.251078 6.928504 7.068240 7.214696 40 H 6.824617 5.132295 4.629199 4.609145 4.786198 41 H 3.866222 3.800727 2.722481 3.871742 3.835290 42 H 5.366182 6.104432 5.432535 6.186630 6.103341 43 H 4.921710 5.064245 4.697789 5.102235 5.381337 44 H 2.748714 1.090825 2.189091 2.815709 4.233322 45 H 3.312151 1.090546 2.180849 2.756617 4.192751 46 H 5.999118 4.214100 2.776107 2.167619 1.091814 47 H 6.795976 4.718342 3.511364 2.173246 1.092584 48 H 5.799654 4.243658 2.823002 2.173447 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.432106 0.000000 18 C 2.226412 1.365926 0.000000 19 C 7.736586 6.614952 5.704189 0.000000 20 C 3.596190 2.537569 1.474787 4.229502 0.000000 21 C 4.717049 3.035898 2.503715 3.720476 1.399705 22 C 5.972919 4.412310 3.775667 2.453978 2.420682 23 C 6.317335 5.203704 4.268155 1.436047 2.793457 24 C 5.537437 4.938051 3.764286 2.455228 2.420250 25 C 4.154587 3.755562 2.486369 3.722113 1.399242 26 C 3.866640 6.242940 5.753685 10.278374 6.758749 27 C 4.884802 7.246063 6.565757 10.526899 7.380078 28 C 6.140802 8.539178 7.919717 11.865017 8.761989 29 C 6.585661 8.989630 8.556605 12.904639 9.549866 30 C 5.872371 8.207765 7.956118 12.711740 9.085161 31 C 4.525013 6.841369 6.597629 11.465467 7.750639 32 H 6.780011 7.966892 7.062582 8.829153 7.132887 33 H 5.700974 7.616077 7.188890 11.217188 8.037792 34 H 2.481442 4.224667 3.204926 7.087620 3.796221 35 H 2.119686 4.264088 4.328126 9.794135 5.699123 36 H 3.490842 1.079674 2.207519 6.609683 2.938111 37 H 4.822422 2.754783 2.728482 4.585935 2.160046 38 H 6.860756 5.079418 4.649802 2.673085 3.404082 39 H 6.179331 5.874714 4.633344 2.675295 3.403528 40 H 3.775055 4.020373 2.684429 4.596284 2.149500 41 H 4.907982 7.152652 6.297717 9.772858 6.925358 42 H 7.651350 10.057714 9.634853 13.924575 10.622296 43 H 6.514108 8.762511 8.651977 13.599510 9.855888 44 H 3.363591 5.099453 4.956020 9.799582 6.064795 45 H 2.570044 3.919291 3.501470 8.039378 4.420473 46 H 2.772237 4.812554 4.206992 8.592306 5.106153 47 H 2.698706 4.503866 4.416038 9.461307 5.608272 48 H 3.440161 5.718030 5.414198 10.252336 6.540104 21 22 23 24 25 21 C 0.000000 22 C 1.385577 0.000000 23 C 2.407964 1.399226 0.000000 24 C 2.787046 2.424284 1.398652 0.000000 25 C 2.412898 2.787976 2.408524 1.386194 0.000000 26 C 8.012356 9.052188 9.014356 7.922969 6.718157 27 C 8.692182 9.598428 9.362332 8.159051 7.080295 28 C 10.075414 10.982317 10.724443 9.501542 8.446457 29 C 10.825183 11.831743 11.701278 10.534231 9.397835 30 C 10.295047 11.401589 11.433246 10.360157 9.134977 31 C 8.937202 10.067663 10.158390 9.135177 7.878198 32 H 7.880333 8.312062 8.045098 7.305392 6.819460 33 H 9.037239 9.992037 10.050136 9.160666 8.115600 34 H 5.110754 5.994718 5.835212 4.726606 3.549409 35 H 6.792871 8.061754 8.388452 7.536657 6.163747 36 H 2.942321 4.260796 5.270698 5.277390 4.277882 37 H 1.084640 2.134109 3.386316 3.871415 3.400321 38 H 2.147907 1.083960 2.155581 3.405560 3.871900 39 H 3.871043 3.405694 2.155065 1.084009 2.148116 40 H 3.393802 3.871545 3.392021 2.143663 1.083586 41 H 8.256342 9.047710 8.679569 7.423707 6.446650 42 H 11.903536 12.899144 12.741102 11.554648 10.439862 43 H 11.018231 12.176928 12.292405 11.266063 10.008256 44 H 7.000219 8.154288 8.478804 7.726851 6.501523 45 H 5.336971 6.428594 6.730489 6.030648 4.854865 46 H 6.465585 7.451397 7.320971 6.159063 4.928257 47 H 6.815368 7.970503 8.111078 7.135589 5.820525 48 H 7.845749 8.947492 8.940164 7.825639 6.543581 26 27 28 29 30 26 C 0.000000 27 C 1.393528 0.000000 28 C 2.406056 1.385571 0.000000 29 C 2.823993 2.428305 1.385237 0.000000 30 C 2.442500 2.786104 2.381926 1.390371 0.000000 31 C 1.394706 2.379137 2.721590 2.393541 1.384114 32 H 5.588953 5.528906 6.322360 7.096199 7.144109 33 H 3.023786 3.480590 3.855653 3.863994 3.446740 34 H 3.197697 3.607152 4.991989 5.876004 5.636109 35 H 2.754826 4.036861 4.995686 5.051051 4.095090 36 H 7.296101 8.320899 9.608761 10.028330 9.201677 37 H 8.305335 9.125431 10.493583 11.128403 10.474072 38 H 10.022540 10.613322 11.997810 12.816839 12.341008 39 H 8.154281 8.206792 9.497281 10.623203 10.590228 40 H 5.914947 6.162830 7.507667 8.508347 8.336480 41 H 2.145054 1.081633 2.146788 3.402985 3.867630 42 H 3.906951 3.403540 2.146327 1.083171 2.163018 43 H 3.409394 3.869065 3.378801 2.163068 1.083477 44 H 2.742126 3.978637 4.912109 4.969483 4.043564 45 H 3.460838 4.470134 5.690280 6.118054 5.425871 46 H 3.332974 3.680942 4.777432 5.484353 5.256282 47 H 4.013253 4.746151 5.673378 5.998745 5.435572 48 H 2.670730 3.206808 3.962219 4.280386 3.887654 31 32 33 34 35 31 C 0.000000 32 H 6.439347 0.000000 33 H 2.994015 4.160193 0.000000 34 H 4.436748 4.953803 4.880531 0.000000 35 H 2.819291 7.125977 4.743056 3.509928 0.000000 36 H 7.837998 8.775764 8.548783 5.263589 5.209431 37 H 9.094881 8.332842 9.212108 5.639296 6.803592 38 H 10.992893 9.053550 10.826093 7.014395 8.929228 39 H 9.440704 7.361226 9.436649 5.011233 8.075680 40 H 7.137060 6.476494 7.538172 2.776264 5.624041 41 H 3.366581 5.174869 4.046688 3.163943 4.519917 42 H 3.386850 7.860297 4.626149 6.928858 6.059048 43 H 2.134962 7.939523 3.984734 6.557971 4.567220 44 H 2.809851 5.157846 2.720572 3.624629 2.575034 45 H 4.109225 4.588645 3.806998 2.528615 3.066296 46 H 4.263263 7.366489 6.151092 2.671063 3.060889 47 H 4.439936 8.572567 6.761839 3.918984 2.516861 48 H 3.085725 7.837821 5.633236 3.762614 2.474311 36 37 38 39 40 36 H 0.000000 37 H 2.338235 0.000000 38 H 4.727917 2.459901 0.000000 39 H 6.287903 4.955366 4.299536 0.000000 40 H 4.742980 4.295665 4.955477 2.474570 0.000000 41 H 8.228362 8.801346 10.084878 7.368905 5.484685 42 H 11.092434 12.211543 13.888584 11.603290 9.530825 43 H 9.706862 11.113088 13.084305 11.548908 9.251676 44 H 5.989976 6.999021 8.950157 8.253481 6.083026 45 H 4.825376 5.436243 7.240100 6.608502 4.564058 46 H 5.823925 6.904123 8.479655 6.379452 4.038165 47 H 5.396323 7.008714 8.906495 7.545328 5.146752 48 H 6.716055 8.127183 9.938973 8.087258 5.699788 41 42 43 44 45 41 H 0.000000 42 H 4.287195 0.000000 43 H 4.950661 2.521029 0.000000 44 H 4.460344 5.965936 4.523998 0.000000 45 H 4.538975 7.172921 6.080291 1.773364 0.000000 46 H 3.519555 6.445673 6.091355 4.761697 4.401848 47 H 4.914050 6.919875 6.017131 4.919055 4.847789 48 H 3.562794 5.182979 4.587441 4.429203 4.751753 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773579 1.772001 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327653 0.0729490 0.0654666 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5797626412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5373118061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000030 0.000015 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3433 1991. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2972 918. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001681 -0.000000074 0.000001486 2 9 0.000001905 0.000002358 -0.000001904 3 9 -0.000000431 0.000000555 -0.000001529 4 8 -0.000002431 0.000000489 -0.000000464 5 7 -0.000000288 0.000004720 -0.000004819 6 7 0.000003513 -0.000000035 0.000005480 7 7 -0.000001959 -0.000001423 0.000001435 8 7 -0.000000253 -0.000000239 -0.000002542 9 7 -0.000004608 -0.000001048 -0.000005377 10 6 -0.000001877 -0.000001647 -0.000002821 11 6 0.000001443 -0.000000718 0.000004280 12 6 0.000000511 -0.000002448 -0.000000416 13 6 -0.000001026 0.000004536 -0.000003301 14 6 0.000004436 -0.000001081 0.000001519 15 6 -0.000000449 0.000002195 0.000002168 16 6 -0.000001974 0.000000076 0.000000107 17 6 -0.000001673 0.000000541 -0.000002806 18 6 0.000001484 -0.000000042 0.000000595 19 6 0.000004100 -0.000001672 0.000003746 20 6 0.000001019 -0.000001331 0.000000803 21 6 0.000002804 -0.000003012 -0.000000266 22 6 -0.000000644 -0.000000445 -0.000004736 23 6 -0.000000494 -0.000002262 -0.000003577 24 6 -0.000004845 0.000000809 0.000000817 25 6 0.000002300 -0.000001061 0.000001579 26 6 0.000002918 -0.000001559 -0.000000602 27 6 -0.000000201 -0.000000035 0.000002174 28 6 -0.000003081 0.000000209 0.000004007 29 6 0.000002985 0.000002763 -0.000001031 30 6 -0.000000736 -0.000000071 0.000004189 31 6 -0.000002811 0.000000562 0.000000070 32 1 0.000001266 -0.000000348 0.000000364 33 1 0.000001577 0.000000587 0.000000871 34 1 0.000000823 -0.000000193 0.000000030 35 1 -0.000001165 0.000000965 0.000000481 36 1 0.000000084 -0.000000164 -0.000000298 37 1 0.000000203 -0.000000582 0.000000917 38 1 0.000000207 -0.000001286 0.000000073 39 1 0.000000127 -0.000001711 -0.000001062 40 1 -0.000000059 -0.000000667 -0.000000839 41 1 -0.000000509 0.000000914 0.000000235 42 1 -0.000000444 0.000001585 0.000000401 43 1 -0.000001070 0.000001524 0.000000148 44 1 0.000002743 0.000000002 -0.000000814 45 1 0.000000734 -0.000001159 0.000003916 46 1 -0.000000682 0.000000725 -0.000000765 47 1 -0.000001295 -0.000000149 -0.000000942 48 1 -0.000000494 0.000000348 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005480 RMS 0.000001998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005954 RMS 0.000001174 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= 7.69D-10 DEPred=-1.15D-10 R=-6.71D+00 Trust test=-6.71D+00 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00247 0.00365 0.00391 0.00465 Eigenvalues --- 0.00699 0.00711 0.00864 0.01110 0.01276 Eigenvalues --- 0.01415 0.01610 0.01775 0.01818 0.01938 Eigenvalues --- 0.01963 0.02027 0.02042 0.02086 0.02143 Eigenvalues --- 0.02150 0.02177 0.02247 0.02300 0.02371 Eigenvalues --- 0.02451 0.02467 0.02542 0.02642 0.02878 Eigenvalues --- 0.03312 0.03440 0.03599 0.04207 0.04379 Eigenvalues --- 0.04517 0.04806 0.05050 0.05281 0.05364 Eigenvalues --- 0.05435 0.05805 0.06118 0.06243 0.06979 Eigenvalues --- 0.07292 0.07939 0.08261 0.08619 0.10600 Eigenvalues --- 0.11307 0.12008 0.12771 0.13067 0.13232 Eigenvalues --- 0.13761 0.14086 0.14196 0.14859 0.15050 Eigenvalues --- 0.15449 0.15477 0.15608 0.15944 0.16507 Eigenvalues --- 0.16939 0.17188 0.18714 0.19390 0.19510 Eigenvalues --- 0.20069 0.20259 0.20653 0.21117 0.21583 Eigenvalues --- 0.21638 0.21977 0.22237 0.22965 0.23216 Eigenvalues --- 0.23646 0.24259 0.24463 0.25145 0.26456 Eigenvalues --- 0.27265 0.27644 0.29391 0.29656 0.30537 Eigenvalues --- 0.31254 0.31596 0.32232 0.32723 0.33095 Eigenvalues --- 0.33598 0.33685 0.34229 0.34658 0.34868 Eigenvalues --- 0.35041 0.35356 0.35397 0.35597 0.35619 Eigenvalues --- 0.35684 0.35839 0.35974 0.36312 0.36648 Eigenvalues --- 0.36674 0.37187 0.37237 0.38828 0.39755 Eigenvalues --- 0.40162 0.41033 0.41847 0.42407 0.43004 Eigenvalues --- 0.43631 0.45959 0.46124 0.46485 0.46913 Eigenvalues --- 0.47542 0.48388 0.49463 0.50142 0.50744 Eigenvalues --- 0.50991 0.51675 0.52322 0.53570 0.55016 Eigenvalues --- 0.59451 0.63787 1.23347 Eigenvalue 1 is 7.02D-09 Eigenvector: D62 D60 D59 D57 D61 1 0.25602 0.25571 0.24914 0.24883 0.24250 D58 D56 D54 D55 D63 1 0.23561 0.23012 0.22981 0.21659 0.20603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 221 220 219 218 217 RFO step: Lambda=-6.19284054D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02924 0.18989 0.01270 0.27612 0.49205 Iteration 1 RMS(Cart)= 0.00004173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 -0.00001 0.00000 -0.00001 2.56252 R4 2.53650 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55475 0.00000 0.00001 0.00000 0.00001 2.55477 R8 2.54332 0.00000 -0.00001 0.00000 -0.00001 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 -0.00001 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 -0.00001 0.00000 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06083 0.00000 0.00001 0.00000 0.00001 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 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0.00000 -0.00002 0.00000 -0.00002 -0.00867 D124 -3.13968 0.00000 -0.00001 0.00000 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-8.180271D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989268 7.925950 6.668465 2 9 0 -2.028053 10.802608 2.837260 3 9 0 2.391049 9.503359 -0.018432 4 8 0 1.075321 8.397817 4.446926 5 7 0 1.120135 11.156074 5.091839 6 7 0 2.129770 10.893276 5.951650 7 7 0 2.734136 12.507259 4.485898 8 7 0 -0.506300 7.357948 6.483823 9 7 0 3.780740 4.283806 11.991844 10 6 0 3.069048 11.728053 5.548348 11 6 0 1.502044 12.113227 4.226192 12 6 0 -0.106728 10.393207 5.136834 13 6 0 -0.065830 9.168235 4.182021 14 6 0 -1.361359 8.310770 4.364332 15 6 0 -1.360445 7.093223 3.428884 16 6 0 -1.492514 7.854241 5.793700 17 6 0 -2.206009 7.240226 8.036249 18 6 0 -0.887186 7.011816 7.763678 19 6 0 2.993698 4.748765 11.278659 20 6 0 0.112511 6.436676 8.682819 21 6 0 -0.104901 6.412621 10.065326 22 6 0 0.834170 5.857627 10.919691 23 6 0 2.016723 5.323023 10.396630 24 6 0 2.249628 5.351271 9.017800 25 6 0 1.301595 5.905071 8.171594 26 6 0 0.050729 9.656785 2.740814 27 6 0 1.176472 9.341431 1.982417 28 6 0 1.295308 9.822015 0.688306 29 6 0 0.327044 10.619273 0.100323 30 6 0 -0.801629 10.940755 0.845899 31 6 0 -0.918365 10.458461 2.138002 32 1 0 4.028765 11.781453 6.041963 33 1 0 0.858166 12.485171 3.442113 34 1 0 0.938911 7.978471 5.313679 35 1 0 -2.220425 8.942557 4.126738 36 1 0 -2.753915 7.027420 8.941903 37 1 0 -1.006036 6.846931 10.484584 38 1 0 0.661381 5.844241 11.989708 39 1 0 3.167990 4.938831 8.615825 40 1 0 1.476350 5.924361 7.102366 41 1 0 1.956673 8.728663 2.413380 42 1 0 0.456211 10.978404 -0.913384 43 1 0 -1.590931 11.560740 0.437800 44 1 0 -0.943703 11.046092 4.885621 45 1 0 -0.221441 10.056436 6.167721 46 1 0 -0.473924 6.482396 3.610624 47 1 0 -2.250545 6.482283 3.596864 48 1 0 -1.354426 7.413688 2.384663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886433 0.000000 3 F 8.726433 5.419547 0.000000 4 O 4.656048 4.243227 4.784641 0.000000 5 N 5.459546 3.888335 5.519199 2.833003 0.000000 6 N 5.960151 5.195685 6.135309 3.098931 1.351925 7 N 7.649140 5.319989 5.424953 4.431783 2.190402 8 N 2.553791 5.242026 7.434833 2.780612 4.359894 9 N 9.350753 12.650820 13.168967 9.009448 10.095392 10 C 7.239740 5.846954 6.033074 4.034668 2.081783 11 C 6.608318 4.013531 5.061480 3.746343 1.345860 12 C 4.091734 3.024424 5.797197 2.419668 1.445401 13 C 4.033878 2.886152 4.877742 1.402122 2.487124 14 C 2.847316 2.997613 5.891643 2.439633 3.844846 15 C 3.720401 3.815135 5.636174 2.944712 5.042366 16 C 1.735116 4.209538 7.182098 2.950094 4.268565 17 C 1.718879 6.304896 9.546339 4.999038 5.921710 18 C 2.540448 6.319911 8.804308 4.095519 5.323809 19 C 8.194161 11.537947 12.271659 7.979244 9.101681 20 C 3.987052 7.603547 9.503055 4.766117 6.015244 21 C 4.706208 8.672683 10.838109 6.074565 6.981163 22 C 6.080259 9.898022 11.634336 6.957543 7.881572 23 C 6.762720 10.174976 11.228929 6.763103 7.935311 24 C 6.292406 9.285187 9.945517 5.617235 7.098215 25 C 4.975425 7.970417 9.011720 4.487553 6.090226 26 C 5.259640 2.375615 3.621336 2.354911 2.986438 27 C 6.427755 3.624193 2.346234 2.640917 3.600640 28 C 7.597036 4.077290 1.342263 4.025414 4.604509 29 C 7.835330 3.615372 2.349359 4.938395 5.082556 30 C 6.912097 2.342801 3.606434 4.791332 4.665570 31 C 5.588143 1.356026 4.063822 3.681327 3.656132 32 H 8.031824 6.921943 6.678339 4.766127 3.123133 33 H 6.782226 3.395161 4.818330 4.214649 2.134648 34 H 4.155574 4.786573 5.732835 0.972481 3.190489 35 H 2.843411 2.271464 6.225964 3.355772 4.121944 36 H 2.455864 7.214263 10.624902 6.061836 6.846681 37 H 4.433988 8.670263 11.353860 6.571956 7.222951 38 H 6.780588 10.751082 12.671871 7.974062 8.718178 39 H 7.115259 9.735222 9.797395 5.807199 7.434131 40 H 4.912878 7.366767 8.021949 3.651050 5.616042 41 H 6.573616 4.512091 2.588928 2.240881 3.710292 42 H 8.869793 4.502199 2.592353 5.981274 6.044424 43 H 7.347669 2.554065 4.505234 5.760736 5.401270 44 H 4.134991 2.330425 6.127833 3.358910 2.077030 45 H 3.528537 3.861682 6.737914 2.719144 2.041214 46 H 4.214404 4.655925 5.523073 2.601614 5.155414 47 H 3.473417 4.392233 6.613748 3.931064 5.953214 48 H 4.613685 3.484738 4.916317 3.335433 5.240011 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441916 6.403712 0.000000 9 N 9.104654 11.183013 7.626753 0.000000 10 C 1.319753 1.359458 5.723289 9.871269 0.000000 11 C 2.204434 1.319379 5.634094 11.260445 2.086134 12 C 2.432266 3.600478 3.344672 9.971376 3.469396 13 C 3.305755 4.368207 2.961325 9.982339 4.271648 14 C 4.623516 5.865013 2.476133 10.041741 5.719110 15 C 5.743375 6.869837 3.183126 10.375398 6.752346 16 C 4.730922 6.420708 1.301996 8.886630 5.989530 17 C 6.040638 8.046841 2.304972 7.760690 7.359108 18 C 5.239389 7.352395 1.379460 6.863597 6.542352 19 C 8.177922 10.315193 6.484465 1.159420 9.030649 20 C 5.602669 7.831924 2.463180 5.388915 6.823833 21 C 6.480151 8.736977 3.725846 4.831308 7.663607 22 C 7.191506 9.445696 4.870806 3.508376 8.264860 23 C 7.127295 9.330845 5.081006 2.595465 8.101706 24 C 6.334781 8.484164 4.247697 3.511228 7.305607 25 C 5.522337 7.695805 2.868433 4.834146 6.626646 26 C 4.020048 4.286163 4.427758 11.329758 4.613311 27 C 4.367128 4.326222 5.198902 11.513054 4.689740 28 C 5.435690 4.868518 6.550223 12.830397 5.513541 29 C 6.128860 5.347135 7.216631 13.909508 6.199109 30 C 5.887618 5.310853 6.686546 13.767539 6.141253 31 C 4.901439 4.801141 5.354356 12.542174 5.398313 32 H 2.098379 2.150394 6.350547 9.574827 1.080539 33 H 3.232474 2.146914 6.115732 12.202529 3.146021 34 H 3.212669 4.941455 1.960336 8.143980 4.318787 35 H 5.104881 6.114227 3.317388 10.935165 6.144793 36 H 6.909184 8.944457 3.347115 7.715651 8.216998 37 H 6.837666 9.056071 4.064107 5.635128 8.049726 38 H 8.006688 10.246916 5.828341 3.487888 9.050261 39 H 6.605387 8.632823 4.888555 3.493139 7.450688 40 H 5.142102 7.194615 2.523622 5.648772 6.215666 41 H 4.151490 4.379221 4.951121 10.715920 4.479034 42 H 7.066593 6.056285 8.291730 14.913585 7.010197 43 H 6.685183 5.999100 7.442733 14.673260 6.918171 44 H 3.256688 3.977599 4.043263 10.887942 4.123888 45 H 2.505032 4.191718 2.731831 9.124753 3.742358 46 H 5.631650 6.881622 3.003816 9.653021 6.619995 47 H 6.647484 7.870055 3.484783 10.568131 7.721688 48 H 6.080342 6.861195 4.186352 11.334197 6.941885 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336638 1.553672 0.000000 14 C 4.762020 2.550961 1.564251 0.000000 15 C 5.833522 3.921580 2.559086 1.535410 0.000000 16 C 5.437226 2.966180 2.521809 1.506225 2.487759 17 C 7.211957 4.770207 4.811721 3.916947 4.686619 18 C 6.651813 4.352381 4.260638 3.669833 4.361311 19 C 10.305223 8.899122 8.902511 8.914164 9.277608 20 C 7.349527 5.317538 5.267866 4.932935 5.495860 21 C 8.317131 6.335227 6.496785 6.138647 6.788370 22 C 9.185941 7.409332 7.560842 7.335597 7.902861 23 C 9.189454 7.607973 7.598950 7.531712 7.942817 24 C 8.321204 6.784941 6.581438 6.591860 6.877717 25 C 7.358504 5.597902 5.332428 5.232013 5.566997 26 C 3.216639 2.511577 1.526218 2.538023 3.006111 27 C 3.580974 3.564152 2.532107 3.629927 3.685466 28 C 4.220075 4.699082 3.806069 4.780680 4.691492 29 C 4.542611 5.060208 4.349726 5.134361 5.134196 30 C 4.255347 4.381189 3.848757 4.428260 4.667718 31 C 3.599606 3.107411 2.563105 3.124958 3.631341 32 H 3.129124 4.455198 5.201346 6.626728 7.606002 33 H 1.080602 2.859968 3.521831 4.816887 5.830567 34 H 4.312303 2.637344 1.925018 2.510563 3.102121 35 H 4.890789 2.755430 2.167088 1.092521 2.155598 36 H 8.137355 5.728409 5.870722 4.953823 5.686780 37 H 8.555221 6.479448 6.781943 6.302901 7.068887 38 H 10.013944 8.261051 8.516910 8.265688 8.884562 39 H 8.574160 7.251025 6.928497 7.068251 7.214740 40 H 6.824595 5.132254 4.629196 4.609161 4.786242 41 H 3.866297 3.800728 2.722468 3.871716 3.835256 42 H 5.366268 6.104465 5.432530 6.186607 6.103291 43 H 4.921753 5.064279 4.697787 5.102221 5.381303 44 H 2.748691 1.090823 2.189078 2.815700 4.233312 45 H 3.312148 1.090551 2.180853 2.756624 4.192754 46 H 5.999135 4.214094 2.776106 2.167618 1.091814 47 H 6.795992 4.718346 3.511371 2.173252 1.092585 48 H 5.799683 4.243670 2.823015 2.173452 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614949 5.704188 0.000000 20 C 3.596193 2.537573 1.474788 4.229500 0.000000 21 C 4.717046 3.035908 2.503715 3.720472 1.399704 22 C 5.972914 4.412313 3.775664 2.453976 2.420678 23 C 6.317339 5.203703 4.268155 1.436046 2.793456 24 C 5.537446 4.938046 3.764284 2.455227 2.420246 25 C 4.154599 3.755562 2.486372 3.722111 1.399242 26 C 3.866637 6.242936 5.753669 10.278352 6.758723 27 C 4.884783 7.246042 6.565727 10.526871 7.380041 28 C 6.140776 8.539152 7.919683 11.864989 8.761950 29 C 6.585646 8.989618 8.556582 12.904616 9.549836 30 C 5.872361 8.207760 7.956101 12.711716 9.085135 31 C 4.525012 6.841372 6.597617 11.465447 7.750618 32 H 6.780056 7.966952 7.062600 8.829103 7.132868 33 H 5.700980 7.616081 7.188866 11.217127 8.037742 34 H 2.481467 4.224679 3.204925 7.087604 3.796205 35 H 2.119682 4.264084 4.328120 9.794129 5.699114 36 H 3.490838 1.079675 2.207518 6.609671 2.938111 37 H 4.822419 2.754807 2.728487 4.585928 2.160049 38 H 6.860749 5.079423 4.649798 2.673081 3.404079 39 H 6.179345 5.874708 4.633344 2.675293 3.403525 40 H 3.775075 4.020373 2.684436 4.596281 2.149502 41 H 4.907960 7.152623 6.297681 9.772829 6.925316 42 H 7.651333 10.057699 9.634829 13.924552 10.622265 43 H 6.514100 8.762511 8.651962 13.599488 9.855866 44 H 3.363587 5.099459 4.955985 9.799510 6.064735 45 H 2.570055 3.919303 3.501428 8.039290 4.420396 46 H 2.772238 4.812544 4.207009 8.592360 5.106189 47 H 2.698698 4.503843 4.416050 9.461351 5.608303 48 H 3.440159 5.718016 5.414205 10.252374 6.540125 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012321 9.052149 9.014329 7.922951 6.718139 27 C 8.692138 9.598381 9.362297 8.159023 7.080264 28 C 10.075369 10.982270 10.724407 9.501512 8.446424 29 C 10.825146 11.831702 11.701248 10.534209 9.397811 30 C 10.295011 11.401548 11.433217 10.360137 9.134958 31 C 8.937170 10.067626 10.158365 9.135161 7.878185 32 H 7.880293 8.312003 8.045045 7.305352 6.819432 33 H 9.037163 9.991951 10.050071 9.160621 8.115561 34 H 5.110731 5.994690 5.835192 4.726591 3.549395 35 H 6.792853 8.061734 8.388444 7.536657 6.163750 36 H 2.942334 4.260799 5.270691 5.277374 4.277874 37 H 1.084641 2.134104 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405686 2.155060 1.084010 2.148113 40 H 3.393801 3.871539 3.392018 2.143660 1.083586 41 H 8.256295 9.047662 8.679531 7.423675 6.446613 42 H 11.903499 12.899103 12.741072 11.554625 10.439837 43 H 11.018198 12.176890 12.292379 11.266046 10.008240 44 H 7.000142 8.154201 8.478730 7.726788 6.501468 45 H 5.336880 6.428493 6.730397 6.030564 4.854789 46 H 6.465619 7.451436 7.321021 6.159118 4.928308 47 H 6.815398 7.970537 8.111121 7.135636 5.820570 48 H 7.845765 8.947513 8.940198 7.825681 6.543619 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721586 2.393541 1.384112 32 H 5.588968 5.528941 6.322407 7.096230 7.144127 33 H 3.023828 3.480679 3.855767 3.864094 3.446805 34 H 3.197693 3.607133 4.991969 5.875994 5.636103 35 H 2.754823 4.036846 4.995662 5.051039 4.095080 36 H 7.296101 8.320880 9.608737 10.028322 9.201679 37 H 8.305299 9.125389 10.493539 11.128366 10.474035 38 H 10.022496 10.613272 11.997759 12.816793 12.340961 39 H 8.154272 8.206774 9.497261 10.623190 10.590217 40 H 5.914940 6.162806 7.507639 8.508331 8.336472 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146329 1.083172 2.163020 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742128 3.978644 4.912127 4.969512 4.043592 45 H 3.460851 4.470141 5.690296 6.118083 5.425903 46 H 3.332953 3.680889 4.777360 5.484297 5.256239 47 H 4.013247 4.746116 5.673322 5.998704 5.435543 48 H 2.670729 3.206781 3.962165 4.280342 3.887618 31 32 33 34 35 31 C 0.000000 32 H 6.439357 0.000000 33 H 2.994047 4.160185 0.000000 34 H 4.436750 4.953814 4.880535 0.000000 35 H 2.819290 7.125994 4.743052 3.509943 0.000000 36 H 7.838007 8.775832 8.548793 5.263598 5.209432 37 H 9.094848 8.332803 9.212024 5.639278 6.803572 38 H 10.992849 9.053477 10.825990 7.014365 8.929203 39 H 9.440699 7.361194 9.436622 5.011224 8.075689 40 H 7.137060 6.476481 7.538158 2.776258 5.624057 41 H 3.366582 5.174912 4.046772 3.163916 4.519900 42 H 3.386851 7.860336 4.626258 6.928846 6.059033 43 H 2.134960 7.939543 3.984789 6.557969 4.567210 44 H 2.809869 5.157841 2.720551 3.624606 2.575030 45 H 4.109253 4.588655 3.807000 2.528585 3.066313 46 H 4.263241 7.366520 6.151110 2.671093 3.060887 47 H 4.439929 8.572599 6.761856 3.919013 2.516868 48 H 3.085714 7.837855 5.633267 3.762647 2.474313 36 37 38 39 40 36 H 0.000000 37 H 2.338273 0.000000 38 H 4.727925 2.459892 0.000000 39 H 6.287884 4.955361 4.299528 0.000000 40 H 4.742971 4.295669 4.955472 2.474566 0.000000 41 H 8.228334 8.801300 10.084827 7.368883 5.484652 42 H 11.092424 12.211507 13.888538 11.603275 9.530806 43 H 9.706869 11.113054 13.084260 11.548901 9.251671 44 H 5.989993 6.998944 8.950062 8.253429 6.082988 45 H 4.825396 5.436158 7.239993 6.608429 4.564000 46 H 5.823912 6.904155 8.479694 6.379512 4.038222 47 H 5.396296 7.008742 8.906528 7.545379 5.146802 48 H 6.716039 8.127196 9.938991 8.087308 5.699834 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460341 5.965970 4.524034 0.000000 45 H 4.538969 7.172955 6.080332 1.773376 0.000000 46 H 3.519504 6.445609 6.091313 4.761683 4.401846 47 H 4.914015 6.919824 6.017101 4.919053 4.847797 48 H 3.562775 5.182925 4.587401 4.429204 4.751768 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327631 0.0729494 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5791933087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5367425653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000039 -0.000013 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 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3653 731. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3655 3552. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000209 0.000000353 0.000000279 2 9 0.000000148 0.000001042 0.000000749 3 9 -0.000000411 0.000000886 0.000000107 4 8 -0.000000079 -0.000000216 0.000000371 5 7 0.000000955 -0.000000180 0.000000650 6 7 -0.000000124 -0.000000681 0.000000543 7 7 0.000000810 -0.000000174 0.000000383 8 7 0.000000628 -0.000000500 0.000000126 9 7 0.000000246 -0.000002084 -0.000000871 10 6 0.000000163 -0.000000367 0.000000169 11 6 0.000000712 0.000000384 0.000000555 12 6 0.000000377 0.000000214 0.000000901 13 6 -0.000000166 0.000000656 0.000000526 14 6 -0.000000101 0.000000571 0.000000142 15 6 -0.000000624 0.000000638 -0.000000542 16 6 -0.000000351 0.000000799 0.000000015 17 6 0.000000083 -0.000000153 0.000000083 18 6 -0.000000296 -0.000000348 -0.000000538 19 6 -0.000000584 -0.000001769 -0.000001335 20 6 -0.000000109 -0.000000629 -0.000000616 21 6 -0.000000344 -0.000001007 -0.000000495 22 6 -0.000000326 -0.000001060 -0.000000148 23 6 -0.000000010 -0.000001464 -0.000000670 24 6 0.000000137 -0.000001355 -0.000001503 25 6 -0.000000483 -0.000000484 -0.000000737 26 6 -0.000000089 0.000000726 0.000000366 27 6 0.000000084 0.000000631 -0.000000287 28 6 -0.000000362 0.000000845 0.000000200 29 6 0.000000016 0.000001333 0.000000662 30 6 0.000000112 0.000001181 0.000000554 31 6 0.000000000 0.000000769 0.000000274 32 1 0.000000579 -0.000000783 0.000000474 33 1 0.000000513 0.000000350 0.000000825 34 1 -0.000000219 0.000000067 -0.000000603 35 1 -0.000000096 0.000000631 0.000000320 36 1 0.000000077 -0.000000124 -0.000000267 37 1 0.000000442 -0.000000905 -0.000000246 38 1 0.000000134 -0.000001566 -0.000000631 39 1 -0.000000297 -0.000001176 -0.000000992 40 1 -0.000000245 -0.000000568 -0.000000558 41 1 -0.000000193 0.000000402 0.000000008 42 1 -0.000000165 0.000001402 0.000000640 43 1 0.000000099 0.000001417 0.000000808 44 1 0.000000853 0.000000242 0.000000709 45 1 0.000000102 -0.000000179 0.000000307 46 1 -0.000000480 0.000000508 -0.000000294 47 1 -0.000000485 0.000000857 -0.000000303 48 1 -0.000000425 0.000000864 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000627 RMS 0.000000153 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= -7.44D-10 DEPred=-8.18D-10 R= 9.10D-01 Trust test= 9.10D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00214 0.00282 0.00468 0.00654 Eigenvalues --- 0.00676 0.00813 0.00958 0.01052 0.01269 Eigenvalues --- 0.01456 0.01544 0.01653 0.01849 0.01876 Eigenvalues --- 0.01947 0.02001 0.02071 0.02109 0.02115 Eigenvalues --- 0.02165 0.02195 0.02237 0.02277 0.02330 Eigenvalues --- 0.02381 0.02544 0.02592 0.02814 0.02942 Eigenvalues --- 0.03249 0.03416 0.03570 0.03835 0.04329 Eigenvalues --- 0.04509 0.04882 0.05077 0.05294 0.05319 Eigenvalues --- 0.05634 0.05987 0.06038 0.06452 0.06904 Eigenvalues --- 0.07125 0.08039 0.08224 0.08809 0.10862 Eigenvalues --- 0.11291 0.11611 0.12641 0.13300 0.13378 Eigenvalues --- 0.13783 0.13896 0.14627 0.14728 0.15150 Eigenvalues --- 0.15377 0.15538 0.15635 0.15993 0.16206 Eigenvalues --- 0.17213 0.17356 0.17887 0.18495 0.19227 Eigenvalues --- 0.19532 0.20021 0.20700 0.21247 0.21475 Eigenvalues --- 0.21947 0.22353 0.22470 0.22925 0.23429 Eigenvalues --- 0.23880 0.24753 0.25029 0.25484 0.26639 Eigenvalues --- 0.27389 0.27729 0.28282 0.29353 0.30350 Eigenvalues --- 0.31100 0.31676 0.32458 0.32695 0.33200 Eigenvalues --- 0.33952 0.34003 0.34643 0.34733 0.34932 Eigenvalues --- 0.35101 0.35341 0.35439 0.35555 0.35627 Eigenvalues --- 0.35803 0.35928 0.36187 0.36340 0.36665 Eigenvalues --- 0.37154 0.37499 0.37997 0.38973 0.39250 Eigenvalues --- 0.40213 0.40994 0.42277 0.42299 0.43178 Eigenvalues --- 0.44084 0.44876 0.45951 0.46534 0.46891 Eigenvalues --- 0.48637 0.49249 0.50019 0.50141 0.50941 Eigenvalues --- 0.51595 0.52498 0.52909 0.54707 0.55777 Eigenvalues --- 0.60167 0.62332 1.25104 Eigenvalue 1 is 2.13D-07 Eigenvector: D61 D62 D60 D58 D59 1 0.22936 0.22367 0.22331 0.21980 0.21412 D57 D63 D55 D65 D56 1 0.21375 0.19559 0.19034 0.18627 0.18466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 222 221 220 219 218 RFO step: Lambda=-1.10562284D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.45099 0.02365 -0.00634 0.00780 0.52390 Iteration 1 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 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D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00831 0.00000 0.00000 0.00000 0.00000 0.00831 D92 -3.12974 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13978 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02515 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 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 0.000008 0.000004 NO Predicted change in Energy=-1.534145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989272 7.925948 6.668464 2 9 0 -2.028056 10.802605 2.837261 3 9 0 2.391052 9.503371 -0.018428 4 8 0 1.075317 8.397811 4.446925 5 7 0 1.120140 11.156066 5.091840 6 7 0 2.129774 10.893261 5.951650 7 7 0 2.734144 12.507246 4.485900 8 7 0 -0.506304 7.357945 6.483820 9 7 0 3.780749 4.283833 11.991848 10 6 0 3.069054 11.728036 5.548348 11 6 0 1.502050 12.113220 4.226195 12 6 0 -0.106726 10.393203 5.136836 13 6 0 -0.065832 9.168233 4.182020 14 6 0 -1.361363 8.310769 4.364330 15 6 0 -1.360449 7.093221 3.428883 16 6 0 -1.492518 7.854240 5.793699 17 6 0 -2.206012 7.240221 8.036246 18 6 0 -0.887190 7.011812 7.763674 19 6 0 2.993704 4.748782 11.278660 20 6 0 0.112508 6.436675 8.682816 21 6 0 -0.104904 6.412619 10.065323 22 6 0 0.834170 5.857631 10.919689 23 6 0 2.016726 5.323032 10.396628 24 6 0 2.249632 5.351280 9.017798 25 6 0 1.301596 5.905075 8.171592 26 6 0 0.050728 9.656785 2.740815 27 6 0 1.176473 9.341436 1.982419 28 6 0 1.295309 9.822023 0.688309 29 6 0 0.327045 10.619282 0.100328 30 6 0 -0.801630 10.940758 0.845902 31 6 0 -0.918367 10.458460 2.138003 32 1 0 4.028771 11.781431 6.041963 33 1 0 0.858173 12.485167 3.442118 34 1 0 0.938903 7.978462 5.313675 35 1 0 -2.220429 8.942556 4.126736 36 1 0 -2.753918 7.027415 8.941900 37 1 0 -1.006040 6.846927 10.484581 38 1 0 0.661382 5.844246 11.989706 39 1 0 3.167996 4.938844 8.615824 40 1 0 1.476352 5.924367 7.102364 41 1 0 1.956674 8.728668 2.413382 42 1 0 0.456213 10.978416 -0.913378 43 1 0 -1.590932 11.560743 0.437803 44 1 0 -0.943698 11.046093 4.885621 45 1 0 -0.221444 10.056432 6.167722 46 1 0 -0.473934 6.482389 3.610629 47 1 0 -2.250554 6.482287 3.596856 48 1 0 -1.354421 7.413685 2.384661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886432 0.000000 3 F 8.726436 5.419546 0.000000 4 O 4.656047 4.243226 4.784642 0.000000 5 N 5.459549 3.888341 5.519190 2.833000 0.000000 6 N 5.960151 5.195688 6.135299 3.098927 1.351924 7 N 7.649143 5.319996 5.424938 4.431781 2.190403 8 N 2.553792 5.242023 7.434834 2.780609 4.359890 9 N 9.350754 12.650812 13.168962 9.009442 10.095371 10 C 7.239741 5.846959 6.033060 4.034664 2.081782 11 C 6.608321 4.013539 5.061469 3.746342 1.345861 12 C 4.091737 3.024427 5.797193 2.419668 1.445401 13 C 4.033879 2.886151 4.877742 1.402122 2.487123 14 C 2.847317 2.997610 5.891645 2.439632 3.844846 15 C 3.720402 3.815134 5.636181 2.944711 5.042366 16 C 1.735116 4.209534 7.182100 2.950093 4.268564 17 C 1.718879 6.304894 9.546341 4.999037 5.921710 18 C 2.540449 6.319908 8.804309 4.095517 5.323806 19 C 8.194162 11.537940 12.271654 7.979238 9.101663 20 C 3.987053 7.603543 9.503054 4.766113 6.015237 21 C 4.706208 8.672679 10.838108 6.074563 6.981157 22 C 6.080259 9.898017 11.634333 6.957539 7.881561 23 C 6.762721 10.174970 11.228925 6.763098 7.935296 24 C 6.292408 9.285181 9.945513 5.617228 7.098199 25 C 4.975426 7.970412 9.011718 4.487547 6.090213 26 C 5.259642 2.375615 3.621336 2.354912 2.986437 27 C 6.427757 3.624193 2.346234 2.640918 3.600633 28 C 7.597038 4.077290 1.342263 4.025415 4.604502 29 C 7.835332 3.615372 2.349359 4.938395 5.082552 30 C 6.912098 2.342801 3.606434 4.791333 4.665570 31 C 5.588143 1.356026 4.063822 3.681327 3.656134 32 H 8.031824 6.921948 6.678325 4.766122 3.123132 33 H 6.782229 3.395170 4.818320 4.214649 2.134648 34 H 4.155571 4.786570 5.732836 0.972481 3.190490 35 H 2.843413 2.271461 6.225966 3.355772 4.121948 36 H 2.455863 7.214260 10.624903 6.061834 6.846681 37 H 4.433987 8.670260 11.353859 6.571954 7.222947 38 H 6.780588 10.751077 12.671868 7.974058 8.718168 39 H 7.115261 9.735216 9.797390 5.807192 7.434112 40 H 4.912880 7.366762 8.021947 3.651043 5.616028 41 H 6.573619 4.512090 2.588928 2.240882 3.710281 42 H 8.869795 4.502199 2.592353 5.981275 6.044419 43 H 7.347669 2.554066 4.505233 5.760736 5.401272 44 H 4.134998 2.330428 6.127826 3.358909 2.077028 45 H 3.528538 3.861682 6.737912 2.719146 2.041216 46 H 4.214397 4.655927 5.523090 2.601617 5.155415 47 H 3.473419 4.392225 6.613754 3.931065 5.953215 48 H 4.613689 3.484740 4.916319 3.335426 5.240008 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441910 6.403709 0.000000 9 N 9.104628 11.182985 7.626753 0.000000 10 C 1.319754 1.359458 5.723285 9.871239 0.000000 11 C 2.204434 1.319378 5.634092 11.260423 2.086133 12 C 2.432265 3.600478 3.344671 9.971362 3.469395 13 C 3.305752 4.368206 2.961324 9.982332 4.271645 14 C 4.623514 5.865013 2.476134 10.041741 5.719109 15 C 5.743371 6.869837 3.183126 10.375402 6.752343 16 C 4.730919 6.420707 1.301997 8.886631 5.989527 17 C 6.040636 8.046842 2.304972 7.760691 7.359107 18 C 5.239385 7.352392 1.379460 6.863598 6.542348 19 C 8.177899 10.315169 6.484464 1.159420 9.030623 20 C 5.602659 7.831916 2.463179 5.388915 6.823823 21 C 6.480142 8.736969 3.725846 4.831307 7.663598 22 C 7.191493 9.445683 4.870805 3.508375 8.264846 23 C 7.127276 9.330827 5.081005 2.595465 8.101685 24 C 6.334760 8.484144 4.247697 3.511230 7.305584 25 C 5.522320 7.695790 2.868433 4.834148 6.626627 26 C 4.020045 4.286161 4.427758 11.329752 4.613308 27 C 4.367120 4.326213 5.198903 11.513048 4.689731 28 C 5.435682 4.868508 6.550224 12.830391 5.513531 29 C 6.128855 5.347129 7.216631 13.909502 6.199102 30 C 5.887617 5.310854 6.686545 13.767532 6.141253 31 C 4.901440 4.801144 5.354354 12.542167 5.398314 32 H 2.098379 2.150394 6.350541 9.574791 1.080539 33 H 3.232474 2.146914 6.115730 12.202509 3.146021 34 H 3.212669 4.941457 1.960332 8.143977 4.318787 35 H 5.104883 6.114230 3.317388 10.935165 6.144795 36 H 6.909183 8.944457 3.347115 7.715653 8.216997 37 H 6.837661 9.056068 4.064107 5.635127 8.049722 38 H 8.006676 10.246903 5.828341 3.487886 9.050248 39 H 6.605362 8.632798 4.888555 3.493142 7.450660 40 H 5.142083 7.194597 2.523622 5.648774 6.215645 41 H 4.151477 4.379206 4.951122 10.715914 4.479019 42 H 7.066588 6.056278 8.291730 14.913578 7.010190 43 H 6.685185 5.999104 7.442732 14.673252 6.918174 44 H 3.256686 3.977596 4.043264 10.887930 4.123885 45 H 2.505034 4.191720 2.731830 9.124741 3.742361 46 H 5.631648 6.881625 3.003810 9.653020 6.619994 47 H 6.647483 7.870055 3.484789 10.568146 7.721686 48 H 6.080335 6.861191 4.186349 11.334196 6.941878 11 12 13 14 15 11 C 0.000000 12 C 2.525051 0.000000 13 C 3.336638 1.553672 0.000000 14 C 4.762021 2.550963 1.564251 0.000000 15 C 5.833524 3.921582 2.559086 1.535410 0.000000 16 C 5.437225 2.966180 2.521808 1.506225 2.487759 17 C 7.211958 4.770208 4.811721 3.916947 4.686618 18 C 6.651811 4.352380 4.260637 3.669833 4.361310 19 C 10.305204 8.899111 8.902506 8.914164 9.277610 20 C 7.349521 5.317533 5.267863 4.932935 5.495860 21 C 8.317125 6.335222 6.496783 6.138647 6.788369 22 C 9.185930 7.409325 7.560838 7.335597 7.902861 23 C 9.189438 7.607963 7.598945 7.531711 7.942818 24 C 8.321187 6.784931 6.581432 6.591860 6.877719 25 C 7.358491 5.597894 5.332423 5.232012 5.566998 26 C 3.216638 2.511577 1.526219 2.538023 3.006114 27 C 3.580967 3.564150 2.532108 3.629929 3.685472 28 C 4.220067 4.699078 3.806069 4.780682 4.691498 29 C 4.542607 5.060206 4.349725 5.134361 5.134201 30 C 4.255348 4.381189 3.848757 4.428259 4.667720 31 C 3.599611 3.107413 2.563105 3.124956 3.631341 32 H 3.129123 4.455196 5.201343 6.626726 7.605998 33 H 1.080602 2.859967 3.521831 4.816889 5.830570 34 H 4.312305 2.637345 1.925017 2.510559 3.102115 35 H 4.890793 2.755434 2.167089 1.092521 2.155598 36 H 8.137355 5.728409 5.870721 4.953823 5.686779 37 H 8.555217 6.479446 6.781941 6.302901 7.068886 38 H 10.013933 8.261044 8.516906 8.265688 8.884562 39 H 8.574140 7.251014 6.928491 7.068251 7.214743 40 H 6.824581 5.132245 4.629191 4.609162 4.786244 41 H 3.866286 3.800723 2.722468 3.871719 3.835262 42 H 5.366262 6.104462 5.432529 6.186608 6.103296 43 H 4.921757 5.064279 4.697787 5.102220 5.381304 44 H 2.748688 1.090823 2.189077 2.815703 4.233316 45 H 3.312149 1.090551 2.180854 2.756624 4.192755 46 H 5.999140 4.214097 2.776111 2.167618 1.091814 47 H 6.795993 4.718348 3.511372 2.173252 1.092585 48 H 5.799682 4.243671 2.823013 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736593 6.614950 5.704189 0.000000 20 C 3.596193 2.537573 1.474788 4.229501 0.000000 21 C 4.717046 3.035907 2.503715 3.720472 1.399704 22 C 5.972914 4.412313 3.775664 2.453975 2.420679 23 C 6.317339 5.203704 4.268155 1.436047 2.793456 24 C 5.537447 4.938047 3.764285 2.455228 2.420246 25 C 4.154599 3.755563 2.486372 3.722112 1.399242 26 C 3.866637 6.242936 5.753668 10.278346 6.758721 27 C 4.884785 7.246043 6.565727 10.526866 7.380040 28 C 6.140778 8.539153 7.919683 11.864984 8.761948 29 C 6.585646 8.989618 8.556582 12.904610 9.549834 30 C 5.872360 8.207759 7.956099 12.711710 9.085133 31 C 4.525010 6.841371 6.597615 11.465441 7.750615 32 H 6.780052 7.966949 7.062594 8.829072 7.132856 33 H 5.700980 7.616082 7.188864 11.217109 8.037736 34 H 2.481464 4.224675 3.204922 7.087601 3.796201 35 H 2.119682 4.264086 4.328120 9.794128 5.699115 36 H 3.490837 1.079674 2.207518 6.609673 2.938112 37 H 4.822418 2.754806 2.728488 4.585927 2.160049 38 H 6.860749 5.079423 4.649799 2.673080 3.404079 39 H 6.179346 5.874709 4.633345 2.675294 3.403526 40 H 3.775077 4.020375 2.684436 4.596281 2.149502 41 H 4.907962 7.152624 6.297681 9.772823 6.925315 42 H 7.651333 10.057699 9.634828 13.924546 10.622264 43 H 6.514098 8.762510 8.651961 13.599481 9.855863 44 H 3.363589 5.099464 4.955987 9.799500 6.064734 45 H 2.570053 3.919303 3.501428 8.039280 4.420392 46 H 2.772234 4.812535 4.207001 8.592357 5.106181 47 H 2.698702 4.503847 4.416054 9.461364 5.608310 48 H 3.440160 5.718017 5.414203 10.252372 6.540122 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012319 9.052145 9.014324 7.922946 6.718135 27 C 8.692136 9.598378 9.362292 8.159018 7.080261 28 C 10.075367 10.982267 10.724403 9.501508 8.446421 29 C 10.825143 11.831698 11.701243 10.534204 9.397808 30 C 10.295008 11.401544 11.433212 10.360132 9.134954 31 C 8.937166 10.067622 10.158360 9.135156 7.878181 32 H 7.880282 8.311985 8.045021 7.305325 6.819411 33 H 9.037157 9.991941 10.050057 9.160607 8.115550 34 H 5.110729 5.994688 5.835188 4.726586 3.549389 35 H 6.792853 8.061734 8.388444 7.536657 6.163750 36 H 2.942334 4.260800 5.270693 5.277377 4.277876 37 H 1.084641 2.134103 3.386311 3.871410 3.400322 38 H 2.147904 1.083961 2.155579 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871540 3.392018 2.143660 1.083586 41 H 8.256294 9.047658 8.679526 7.423670 6.446610 42 H 11.903496 12.899099 12.741068 11.554621 10.439834 43 H 11.018194 12.176886 12.292373 11.266041 10.008236 44 H 7.000140 8.154197 8.478722 7.726780 6.501462 45 H 5.336876 6.428487 6.730389 6.030556 4.854782 46 H 6.465611 7.451430 7.321016 6.159114 4.928304 47 H 6.815404 7.970546 8.111132 7.135648 5.820580 48 H 7.845763 8.947510 8.940195 7.825677 6.543615 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442497 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721586 2.393541 1.384112 32 H 5.588965 5.528931 6.322397 7.096224 7.144127 33 H 3.023828 3.480673 3.855760 3.864089 3.446807 34 H 3.197692 3.607133 4.991969 5.875993 5.636102 35 H 2.754824 4.036848 4.995663 5.051039 4.095079 36 H 7.296101 8.320881 9.608738 10.028322 9.201678 37 H 8.305298 9.125388 10.493538 11.128364 10.474033 38 H 10.022492 10.613268 11.997756 12.816789 12.340957 39 H 8.154266 8.206768 9.497256 10.623185 10.590212 40 H 5.914936 6.162802 7.507636 8.508328 8.336468 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163020 43 H 3.409394 3.869069 3.378801 2.163071 1.083478 44 H 2.742126 3.978639 4.912121 4.969506 4.043588 45 H 3.460851 4.470140 5.690294 6.118081 5.425902 46 H 3.332962 3.680904 4.777376 5.484311 5.256249 47 H 4.013247 4.746120 5.673326 5.998704 5.435540 48 H 2.670728 3.206781 3.962167 4.280345 3.887621 31 32 33 34 35 31 C 0.000000 32 H 6.439358 0.000000 33 H 2.994053 4.160184 0.000000 34 H 4.436748 4.953813 4.880537 0.000000 35 H 2.819288 7.125996 4.743057 3.509940 0.000000 36 H 7.838005 8.775830 8.548793 5.263595 5.209432 37 H 9.094845 8.332797 9.212021 5.639276 6.803572 38 H 10.992844 9.053460 10.825980 7.014363 8.929203 39 H 9.440693 7.361161 9.436605 5.011219 8.075689 40 H 7.137055 6.476457 7.538147 2.776250 5.624057 41 H 3.366582 5.174896 4.046763 3.163917 4.519903 42 H 3.386850 7.860329 4.626253 6.928846 6.059033 43 H 2.134960 7.939545 3.984794 6.557968 4.567209 44 H 2.809868 5.157839 2.720547 3.624607 2.575037 45 H 4.109253 4.588657 3.806999 2.528589 3.066314 46 H 4.263248 7.366517 6.151118 2.671087 3.060888 47 H 4.439924 8.572597 6.761857 3.919011 2.516864 48 H 3.085715 7.837846 5.633269 3.762637 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338273 0.000000 38 H 4.727926 2.459892 0.000000 39 H 6.287887 4.955361 4.299529 0.000000 40 H 4.742973 4.295669 4.955473 2.474566 0.000000 41 H 8.228335 8.801299 10.084823 7.368877 5.484648 42 H 11.092424 12.211505 13.888534 11.603270 9.530804 43 H 9.706867 11.113051 13.084255 11.548895 9.251668 44 H 5.989997 6.998945 8.950057 8.253419 6.082982 45 H 4.825395 5.436155 7.239986 6.608420 4.563993 46 H 5.823902 6.904147 8.479688 6.379511 4.038219 47 H 5.396299 7.008747 8.906537 7.545392 5.146814 48 H 6.716040 8.127195 9.938989 8.087304 5.699831 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521032 0.000000 44 H 4.460334 5.965964 4.524032 0.000000 45 H 4.538967 7.172952 6.080331 1.773376 0.000000 46 H 3.519520 6.445624 6.091321 4.761688 4.401847 47 H 4.914022 6.919825 6.017096 4.919056 4.847799 48 H 3.562773 5.182930 4.587405 4.429208 4.751768 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327631 0.0729495 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5797635757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5373128193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.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 7.99D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3643 3470. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3643 3470. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000000041 0.000000244 0.000000216 2 9 0.000000070 0.000001022 0.000000725 3 9 -0.000000243 0.000000846 0.000000004 4 8 -0.000000169 -0.000000080 0.000000024 5 7 0.000000651 0.000000253 0.000000374 6 7 0.000000706 -0.000000379 0.000000559 7 7 0.000000666 -0.000000172 0.000000634 8 7 -0.000000090 0.000000059 -0.000000443 9 7 -0.000000159 -0.000002152 -0.000001265 10 6 0.000000457 -0.000000695 0.000000697 11 6 0.000000265 0.000000056 0.000000385 12 6 -0.000000080 -0.000000064 0.000000447 13 6 0.000000042 0.000000507 0.000000270 14 6 -0.000000218 0.000000593 0.000000200 15 6 -0.000000470 0.000000733 -0.000000183 16 6 0.000000118 0.000000183 0.000000054 17 6 -0.000000080 -0.000000075 -0.000000144 18 6 -0.000000201 -0.000000278 -0.000000106 19 6 -0.000000419 -0.000001527 -0.000001193 20 6 -0.000000024 -0.000000687 -0.000000448 21 6 0.000000126 -0.000001070 -0.000000353 22 6 0.000000017 -0.000001262 -0.000000666 23 6 -0.000000076 -0.000001444 -0.000000739 24 6 -0.000000330 -0.000001127 -0.000000910 25 6 -0.000000130 -0.000000778 -0.000000559 26 6 -0.000000023 0.000000584 0.000000467 27 6 -0.000000067 0.000000567 -0.000000047 28 6 -0.000000423 0.000000899 0.000000216 29 6 -0.000000085 0.000001243 0.000000542 30 6 0.000000133 0.000001235 0.000000454 31 6 0.000000056 0.000001031 0.000000455 32 1 0.000000635 -0.000000724 0.000000430 33 1 0.000000559 0.000000339 0.000000866 34 1 -0.000000091 -0.000000013 -0.000000258 35 1 0.000000002 0.000000683 0.000000330 36 1 0.000000056 -0.000000218 -0.000000074 37 1 0.000000195 -0.000000847 -0.000000227 38 1 0.000000087 -0.000001527 -0.000000699 39 1 -0.000000389 -0.000001176 -0.000001034 40 1 -0.000000327 -0.000000578 -0.000000695 41 1 -0.000000208 0.000000382 -0.000000077 42 1 -0.000000143 0.000001354 0.000000604 43 1 0.000000117 0.000001443 0.000000844 44 1 0.000000579 0.000000338 0.000000683 45 1 0.000000337 -0.000000111 0.000000397 46 1 -0.000000488 0.000000546 -0.000000361 47 1 -0.000000512 0.000000867 -0.000000260 48 1 -0.000000468 0.000000976 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002152 RMS 0.000000617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000307 RMS 0.000000072 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= -6.64D-11 DEPred=-1.53D-11 R= 4.33D+00 Trust test= 4.33D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00054 0.00144 0.00185 0.00327 Eigenvalues --- 0.00433 0.00530 0.00698 0.00865 0.00954 Eigenvalues --- 0.01150 0.01318 0.01360 0.01589 0.01650 Eigenvalues --- 0.01803 0.01932 0.02024 0.02060 0.02068 Eigenvalues --- 0.02129 0.02150 0.02211 0.02225 0.02285 Eigenvalues --- 0.02331 0.02467 0.02534 0.02632 0.02771 Eigenvalues --- 0.02952 0.03195 0.03489 0.03593 0.04011 Eigenvalues --- 0.04179 0.04205 0.04686 0.05015 0.05210 Eigenvalues --- 0.05342 0.05477 0.05771 0.06167 0.06530 Eigenvalues --- 0.06811 0.06948 0.07429 0.08379 0.09228 Eigenvalues --- 0.10691 0.11327 0.11633 0.12308 0.12855 Eigenvalues --- 0.13202 0.13792 0.14327 0.14493 0.14681 Eigenvalues --- 0.14807 0.15060 0.15436 0.15678 0.15929 Eigenvalues --- 0.16146 0.16507 0.17293 0.17950 0.18002 Eigenvalues --- 0.19021 0.19348 0.19780 0.20104 0.20799 Eigenvalues --- 0.21378 0.22126 0.22466 0.22707 0.23015 Eigenvalues --- 0.23491 0.24041 0.24520 0.25519 0.26489 Eigenvalues --- 0.26670 0.27335 0.27839 0.28881 0.29712 Eigenvalues --- 0.29764 0.30971 0.31649 0.31962 0.32549 Eigenvalues --- 0.33341 0.34028 0.34230 0.34327 0.34631 Eigenvalues --- 0.34874 0.35091 0.35219 0.35286 0.35544 Eigenvalues --- 0.35636 0.35779 0.35864 0.36018 0.36355 Eigenvalues --- 0.36525 0.37110 0.37510 0.38113 0.39329 Eigenvalues --- 0.40245 0.40779 0.41200 0.41985 0.43332 Eigenvalues --- 0.43956 0.45167 0.45463 0.46346 0.46388 Eigenvalues --- 0.46618 0.47591 0.49609 0.49846 0.51501 Eigenvalues --- 0.51780 0.52263 0.52660 0.53138 0.55357 Eigenvalues --- 0.59549 0.61976 1.25925 Eigenvalue 1 is 1.90D-08 Eigenvector: D75 D73 D5 D6 D76 1 0.25674 0.24839 -0.20352 -0.16947 0.16511 D7 D74 D19 D89 D68 1 -0.16399 0.15676 0.15235 0.14775 0.14766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 223 222 221 220 219 RFO step: Lambda=-3.54716535D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.74932 0.28634 0.01288 -0.06165 0.01312 Iteration 1 RMS(Cart)= 0.00010738 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 3.27889 0.00000 0.00000 0.00001 0.00001 3.27891 R2 3.24821 0.00000 0.00000 0.00001 0.00001 3.24822 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00001 0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83773 R7 2.55477 0.00000 0.00000 0.00001 0.00001 2.55478 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54330 R9 2.73141 0.00000 0.00000 -0.00001 -0.00001 2.73140 R10 2.49397 0.00000 0.00000 0.00001 0.00001 2.49398 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 -0.00001 2.46041 R14 2.60680 0.00000 0.00000 -0.00001 -0.00001 2.60679 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00001 0.00001 2.04193 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 -0.00003 -0.00003 2.93599 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 -0.00001 -0.00001 2.06084 R21 2.95601 0.00000 0.00000 0.00001 0.00002 2.95602 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 -0.00001 -0.00001 2.90150 R24 2.84635 0.00000 0.00000 0.00001 0.00001 2.84636 R25 2.06456 0.00000 0.00000 0.00001 0.00001 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06468 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 -0.00001 -0.00001 2.58122 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00001 0.00001 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00001 0.00001 2.64307 R40 2.61952 0.00000 0.00000 0.00001 0.00001 2.61953 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00001 0.00001 2.63563 R45 2.61835 0.00000 0.00000 -0.00001 -0.00001 2.61834 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 -0.00001 -0.00001 2.61771 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 -0.00001 -0.00001 1.56240 A2 1.86624 0.00000 0.00000 0.00002 0.00002 1.86626 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10773 0.00000 0.00000 0.00001 0.00001 2.10774 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00001 0.00001 1.78668 A7 1.78515 0.00000 0.00000 0.00001 0.00001 1.78516 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 -0.00001 -0.00001 2.01090 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00001 0.00001 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00001 0.00001 2.14410 A14 2.20988 0.00000 0.00000 -0.00001 -0.00001 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 -0.00002 -0.00002 1.90519 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00001 0.00001 1.92898 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91615 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00001 0.00001 1.91641 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 -0.00001 -0.00001 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90343 A32 1.88934 0.00000 0.00000 0.00001 0.00001 1.88935 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00001 0.00001 1.92815 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00002 0.00002 2.14246 A41 2.15625 0.00000 0.00000 -0.00002 -0.00002 2.15623 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99301 A46 2.08165 0.00000 0.00000 -0.00001 -0.00001 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 -0.00001 -0.00001 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08901 A55 2.10087 0.00000 0.00000 0.00001 0.00001 2.10087 A56 2.09326 0.00000 0.00000 -0.00001 -0.00001 2.09325 A57 2.09227 0.00000 0.00000 -0.00001 -0.00001 2.09226 A58 2.09473 0.00000 0.00000 0.00001 0.00001 2.09474 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00001 0.00001 2.10023 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00001 0.00001 2.09807 A67 2.14013 0.00000 0.00000 0.00000 -0.00001 2.14012 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07081 A73 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13664 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00001 0.00001 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14738 A84 3.14024 0.00000 0.00000 0.00003 0.00003 3.14027 A85 3.14358 0.00000 0.00000 0.00001 0.00001 3.14359 D1 -0.00050 0.00000 0.00000 0.00003 0.00003 -0.00047 D2 3.12894 0.00000 0.00000 0.00000 0.00000 3.12894 D3 0.00835 0.00000 0.00000 -0.00003 -0.00003 0.00832 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21921 0.00000 0.00000 0.00007 0.00007 1.21928 D6 -0.89757 0.00000 0.00000 0.00006 0.00006 -0.89751 D7 -2.99646 0.00000 0.00000 0.00006 0.00006 -2.99639 D8 0.00641 0.00000 0.00000 -0.00002 -0.00001 0.00639 D9 3.08282 0.00000 0.00000 -0.00001 -0.00001 3.08281 D10 -0.00808 0.00000 0.00000 0.00002 0.00002 -0.00806 D11 3.13788 0.00000 0.00000 0.00004 0.00004 3.13792 D12 -3.07707 0.00000 0.00000 0.00002 0.00002 -3.07705 D13 0.06889 0.00000 0.00000 0.00004 0.00004 0.06893 D14 -1.60380 0.00000 0.00000 -0.00009 -0.00009 -1.60389 D15 2.53734 0.00000 0.00000 -0.00009 -0.00009 2.53725 D16 0.49183 0.00000 0.00000 -0.00009 -0.00009 0.49174 D17 1.45817 0.00000 0.00000 -0.00009 -0.00009 1.45808 D18 -0.68387 0.00000 0.00000 -0.00009 -0.00009 -0.68396 D19 -2.72938 0.00000 0.00000 -0.00009 -0.00009 -2.72947 D20 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00291 D21 3.13185 0.00000 0.00000 0.00001 0.00001 3.13186 D22 -0.00170 0.00000 0.00000 0.00001 0.00001 -0.00169 D23 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D24 0.00578 0.00000 0.00000 -0.00002 -0.00002 0.00576 D25 -3.14038 0.00000 0.00000 -0.00004 -0.00004 -3.14042 D26 -0.00751 0.00000 0.00000 -0.00002 -0.00002 -0.00753 D27 -3.13684 0.00000 0.00000 0.00001 0.00001 -3.13684 D28 0.01436 0.00000 0.00000 -0.00001 -0.00001 0.01436 D29 -3.13852 0.00000 0.00000 0.00000 0.00000 -3.13852 D30 0.92970 0.00000 0.00000 -0.00002 -0.00002 0.92968 D31 3.05419 0.00000 0.00000 -0.00002 -0.00002 3.05417 D32 -1.11306 0.00000 0.00000 -0.00002 -0.00001 -1.11307 D33 3.05820 0.00000 0.00000 -0.00004 -0.00003 3.05817 D34 -1.10049 0.00000 0.00000 -0.00003 -0.00003 -1.10052 D35 1.01544 0.00000 0.00000 -0.00003 -0.00003 1.01541 D36 -1.12960 0.00000 0.00000 -0.00002 -0.00002 -1.12962 D37 0.99489 0.00000 0.00000 -0.00002 -0.00002 0.99487 D38 3.11082 0.00000 0.00000 -0.00002 -0.00002 3.11081 D39 -1.03088 0.00000 0.00000 -0.00004 -0.00004 -1.03092 D40 1.10092 0.00000 0.00000 -0.00005 -0.00005 1.10087 D41 -3.11962 0.00000 0.00000 -0.00004 -0.00004 -3.11966 D42 3.13567 0.00000 0.00000 -0.00003 -0.00004 3.13564 D43 -1.01571 0.00000 0.00000 -0.00004 -0.00004 -1.01576 D44 1.04694 0.00000 0.00000 -0.00003 -0.00003 1.04690 D45 1.03181 0.00000 0.00000 -0.00004 -0.00004 1.03177 D46 -3.11957 0.00000 0.00000 -0.00005 -0.00005 -3.11962 D47 -1.05692 0.00000 0.00000 -0.00004 -0.00004 -1.05696 D48 -0.03448 0.00000 0.00000 0.00002 0.00002 -0.03446 D49 -3.14059 0.00000 0.00000 0.00003 0.00003 -3.14056 D50 2.03895 0.00000 0.00000 0.00001 0.00001 2.03897 D51 -1.06716 0.00000 0.00000 0.00002 0.00002 -1.06713 D52 -2.13478 0.00000 0.00000 0.00002 0.00002 -2.13476 D53 1.04230 0.00000 0.00000 0.00003 0.00003 1.04233 D54 1.00279 0.00000 0.00000 -0.00002 -0.00003 1.00276 D55 3.10062 0.00000 0.00000 -0.00003 -0.00004 3.10059 D56 -1.08979 0.00000 0.00000 -0.00003 -0.00003 -1.08982 D57 -1.13577 0.00000 0.00000 -0.00002 -0.00002 -1.13580 D58 0.96206 0.00000 0.00000 -0.00003 -0.00003 0.96203 D59 3.05483 0.00000 0.00000 -0.00002 -0.00002 3.05480 D60 3.08044 0.00000 0.00000 -0.00002 -0.00002 3.08041 D61 -1.10491 0.00000 0.00000 -0.00003 -0.00003 -1.10495 D62 0.98786 0.00000 0.00000 -0.00002 -0.00003 0.98783 D63 2.36426 0.00000 0.00000 -0.00001 -0.00002 2.36424 D64 -0.79069 0.00000 0.00000 -0.00004 -0.00005 -0.79073 D65 -1.77130 0.00000 0.00000 -0.00002 -0.00002 -1.77132 D66 1.35694 0.00000 0.00000 -0.00005 -0.00005 1.35689 D67 0.30437 0.00000 0.00000 -0.00002 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3.13878 0.00000 0.00000 -0.00002 -0.00002 3.13875 D87 -3.11428 0.00000 0.00000 0.00001 0.00001 -3.11427 D88 0.01722 0.00000 0.00000 -0.00003 -0.00003 0.01719 D89 3.13985 0.00000 0.00000 -0.00004 -0.00004 3.13981 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00831 0.00000 0.00000 0.00000 0.00000 0.00831 D92 -3.12973 0.00000 0.00000 0.00004 0.00004 -3.12970 D93 3.13979 0.00000 0.00000 0.00002 0.00002 3.13980 D94 0.00055 0.00000 0.00000 0.00001 0.00001 0.00056 D95 -0.00536 0.00000 0.00000 -0.00002 -0.00002 -0.00538 D96 3.13858 0.00000 0.00000 -0.00003 -0.00003 3.13856 D97 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00010 D98 -3.13637 0.00000 0.00000 -0.00002 -0.00002 -3.13638 D99 3.13910 0.00000 0.00000 0.00003 0.00003 3.13913 D100 0.00286 0.00000 0.00000 -0.00001 -0.00001 0.00285 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02516 0.00000 0.00000 0.00001 0.00001 0.02516 D103 0.00085 0.00000 0.00000 -0.00001 -0.00001 0.00084 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02554 0.00000 0.00000 -0.00001 -0.00001 -0.02555 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 -0.00001 -0.00001 -3.13268 D108 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00184 D109 3.14048 0.00000 0.00000 0.00001 0.00001 3.14049 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 -0.00001 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 -0.00001 -0.00001 -0.00088 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13888 0.00000 0.00000 -0.00001 -0.00001 3.13887 D117 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00038 D118 3.14130 0.00000 0.00000 -0.00001 -0.00001 3.14129 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00002 0.00002 -0.00865 D124 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-4.381681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989312 7.925979 6.668514 2 9 0 -2.028044 10.802619 2.837188 3 9 0 2.391134 9.503241 -0.018332 4 8 0 1.075294 8.397892 4.447041 5 7 0 1.120068 11.156138 5.091851 6 7 0 2.129634 10.893439 5.951784 7 7 0 2.734132 12.507236 4.485887 8 7 0 -0.506351 7.357946 6.483825 9 7 0 3.780869 4.283812 11.991692 10 6 0 3.068958 11.728161 5.548460 11 6 0 1.502053 12.113193 4.226132 12 6 0 -0.106798 10.393281 5.136820 13 6 0 -0.065863 9.168285 4.182064 14 6 0 -1.361395 8.310806 4.364359 15 6 0 -1.360458 7.093252 3.428923 16 6 0 -1.492562 7.854275 5.793729 17 6 0 -2.206025 7.240246 8.036285 18 6 0 -0.887219 7.011802 7.763677 19 6 0 2.993778 4.748752 11.278549 20 6 0 0.112488 6.436624 8.682783 21 6 0 -0.104838 6.412645 10.065305 22 6 0 0.834257 5.857645 10.919641 23 6 0 2.016760 5.322973 10.396534 24 6 0 2.249593 5.351157 9.017686 25 6 0 1.301521 5.904948 8.171508 26 6 0 0.050743 9.656779 2.740844 27 6 0 1.176508 9.341398 1.982488 28 6 0 1.295378 9.821936 0.688367 29 6 0 0.327138 10.619178 0.100329 30 6 0 -0.801554 10.940695 0.845866 31 6 0 -0.918333 10.458445 2.137979 32 1 0 4.028639 11.781606 6.042149 33 1 0 0.858236 12.485080 3.441977 34 1 0 0.938845 7.978519 5.313778 35 1 0 -2.220469 8.942584 4.126744 36 1 0 -2.753913 7.027433 8.941947 37 1 0 -1.005926 6.847018 10.484593 38 1 0 0.661549 5.844335 11.989674 39 1 0 3.167930 4.938685 8.615682 40 1 0 1.476226 5.924205 7.102273 41 1 0 1.956694 8.728639 2.413488 42 1 0 0.456335 10.978278 -0.913384 43 1 0 -1.590836 11.560681 0.437726 44 1 0 -0.943748 11.046176 4.885541 45 1 0 -0.221564 10.056550 6.167710 46 1 0 -0.473926 6.482446 3.610673 47 1 0 -2.250542 6.482298 3.596917 48 1 0 -1.354447 7.413698 2.384696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886528 0.000000 3 F 8.726446 5.419549 0.000000 4 O 4.656035 4.243235 4.784641 0.000000 5 N 5.459560 3.888328 5.519206 2.832968 0.000000 6 N 5.960128 5.195695 6.135415 3.098974 1.351932 7 N 7.649156 5.319986 5.424907 4.431700 2.190402 8 N 2.553795 5.242069 7.434767 2.780571 4.359942 9 N 9.350773 12.650820 13.168693 9.009303 10.095372 10 C 7.239734 5.846970 6.033148 4.034664 2.081796 11 C 6.608355 4.013522 5.061402 3.746250 1.345859 12 C 4.091767 3.024410 5.797191 2.419651 1.445397 13 C 4.033895 2.886156 4.877741 1.402126 2.487107 14 C 2.847339 2.997633 5.891634 2.439646 3.844843 15 C 3.720423 3.815131 5.636139 2.944747 5.042358 16 C 1.735123 4.209585 7.182077 2.950080 4.268579 17 C 1.718885 6.304981 9.546301 4.998986 5.921722 18 C 2.540452 6.319974 8.804233 4.095457 5.323849 19 C 8.194178 11.537962 12.271424 7.979116 9.101682 20 C 3.987056 7.603602 9.502934 4.766033 6.015299 21 C 4.706226 8.672731 10.837961 6.074439 6.981144 22 C 6.080277 9.898059 11.634151 6.957406 7.881551 23 C 6.762731 10.175002 11.228723 6.762983 7.935334 24 C 6.292412 9.285213 9.945323 5.617149 7.098296 25 C 4.975420 7.970455 9.011573 4.487494 6.090338 26 C 5.259676 2.375624 3.621333 2.354912 2.986430 27 C 6.427776 3.624201 2.346229 2.640922 3.600639 28 C 7.597064 4.077291 1.342263 4.025415 4.604508 29 C 7.835382 3.615374 2.349356 4.938396 5.082553 30 C 6.912166 2.342799 3.606434 4.791333 4.665558 31 C 5.588210 1.356027 4.063823 3.681331 3.656119 32 H 8.031801 6.921965 6.678457 4.766145 3.123149 33 H 6.782299 3.395153 4.818182 4.214544 2.134649 34 H 4.155537 4.786592 5.732827 0.972483 3.190510 35 H 2.843449 2.271500 6.225983 3.355791 4.121946 36 H 2.455870 7.214361 10.624864 6.061778 6.846691 37 H 4.434009 8.670312 11.353721 6.571813 7.222883 38 H 6.780617 10.751116 12.671671 7.973904 8.718111 39 H 7.115266 9.735238 9.797182 5.807134 7.434234 40 H 4.912868 7.366803 8.021818 3.651045 5.616206 41 H 6.573620 4.512101 2.588917 2.240893 3.710300 42 H 8.869847 4.502197 2.592354 5.981275 6.044420 43 H 7.347756 2.554061 4.505234 5.760737 5.401253 44 H 4.135089 2.330401 6.127810 3.358902 2.077015 45 H 3.528537 3.861654 6.737912 2.719134 2.041211 46 H 4.214421 4.655906 5.522993 2.601639 5.155395 47 H 3.473428 4.392250 6.613718 3.931080 5.953202 48 H 4.613709 3.484718 4.916310 3.335497 5.240015 6 7 8 9 10 6 N 0.000000 7 N 2.262436 0.000000 8 N 4.441981 6.403724 0.000000 9 N 9.104626 11.182910 7.626739 0.000000 10 C 1.319758 1.359459 5.723331 9.871189 0.000000 11 C 2.204435 1.319378 5.634114 11.260378 2.086142 12 C 2.432273 3.600473 3.344746 9.971400 3.469405 13 C 3.305793 4.368166 2.961328 9.982270 4.271662 14 C 4.623548 5.864993 2.476122 10.041702 5.719129 15 C 5.743430 6.869793 3.183078 10.375317 6.752372 16 C 4.730941 6.420705 1.301994 8.886621 5.989542 17 C 6.040604 8.046842 2.304967 7.760711 7.359082 18 C 5.239414 7.352407 1.379455 6.863606 6.542366 19 C 8.177918 10.315123 6.484456 1.159420 9.030599 20 C 5.602716 7.831940 2.463170 5.388924 6.823859 21 C 6.480079 8.736916 3.725829 4.831316 7.663523 22 C 7.191440 9.445622 4.870790 3.508385 8.264770 23 C 7.127315 9.330810 5.080993 2.595470 8.101689 24 C 6.334905 8.484188 4.247691 3.511231 7.305687 25 C 5.522498 7.695869 2.868428 4.834155 6.626766 26 C 4.020105 4.286123 4.427741 11.329642 4.613344 27 C 4.367217 4.326168 5.198859 11.512864 4.689792 28 C 5.435776 4.868471 6.550176 12.830184 5.513599 29 C 6.128926 5.347102 7.216603 13.909336 6.199157 30 C 5.887656 5.310827 6.686541 13.767430 6.141283 31 C 4.901472 4.801116 5.354363 12.542099 5.398337 32 H 2.098387 2.150404 6.350589 9.574725 1.080543 33 H 3.232477 2.146910 6.115754 12.202467 3.146027 34 H 3.212753 4.941430 1.960284 8.143863 4.318827 35 H 5.104899 6.114229 3.317395 10.935155 6.144815 36 H 6.909132 8.944459 3.347109 7.715683 8.216959 37 H 6.837515 9.055970 4.064083 5.635138 8.049574 38 H 8.006549 10.246789 5.828325 3.487892 9.050097 39 H 6.605566 8.632865 4.888555 3.493136 7.450813 40 H 5.142358 7.194728 2.523628 5.648777 6.215869 41 H 4.151603 4.379161 4.951064 10.715694 4.479097 42 H 7.066658 6.056252 8.291699 14.913396 7.010245 43 H 6.685203 5.999076 7.442742 14.673178 6.918188 44 H 3.256667 3.977590 4.043374 10.888019 4.123878 45 H 2.505022 4.191722 2.731940 9.124841 3.742364 46 H 5.631712 6.881550 3.003756 9.652914 6.620012 47 H 6.647518 7.870014 3.484710 10.568042 7.721701 48 H 6.080422 6.861166 4.186315 11.334109 6.941937 11 12 13 14 15 11 C 0.000000 12 C 2.525045 0.000000 13 C 3.336583 1.553656 0.000000 14 C 4.761995 2.550963 1.564259 0.000000 15 C 5.833466 3.921577 2.559093 1.535407 0.000000 16 C 5.437230 2.966214 2.521816 1.506229 2.487752 17 C 7.211984 4.770249 4.811719 3.916955 4.686616 18 C 6.651844 4.352451 4.260633 3.669825 4.361270 19 C 10.305184 8.899163 8.902459 8.914134 9.277536 20 C 7.349562 5.317619 5.267850 4.932917 5.495795 21 C 8.317108 6.335253 6.496737 6.138627 6.788326 22 C 9.185907 7.409358 7.560786 7.335572 7.902806 23 C 9.189443 7.608029 7.598906 7.531681 7.942738 24 C 8.321234 6.785036 6.581416 6.591829 6.877618 25 C 7.358567 5.598020 5.332426 5.231985 5.566894 26 C 3.216574 2.511564 1.526217 2.538026 3.006096 27 C 3.580889 3.564147 2.532112 3.629929 3.685449 28 C 4.219995 4.699070 3.806068 4.780677 4.691463 29 C 4.542550 5.060194 4.349724 5.134362 5.134167 30 C 4.255298 4.381168 3.848753 4.428265 4.667695 31 C 3.599561 3.107392 2.563104 3.124968 3.631327 32 H 3.129137 4.455211 5.201375 6.626756 7.606048 33 H 1.080602 2.859967 3.521764 4.816858 5.830488 34 H 4.312273 2.637377 1.925034 2.510561 3.102123 35 H 4.890789 2.755427 2.167101 1.092525 2.155597 36 H 8.137390 5.728450 5.870719 4.953833 5.686781 37 H 8.555168 6.479436 6.781878 6.302881 7.068861 38 H 10.013871 8.261045 8.516838 8.265665 8.884523 39 H 8.574197 7.251133 6.928484 7.068220 7.214633 40 H 6.824692 5.132408 4.629224 4.609136 4.786120 41 H 3.866211 3.800733 2.722479 3.871718 3.835244 42 H 5.366207 6.104449 5.432527 6.186607 6.103261 43 H 4.921713 5.064255 4.697783 5.102232 5.381287 44 H 2.748689 1.090825 2.189072 2.815726 4.233319 45 H 3.312154 1.090548 2.180837 2.756613 4.192752 46 H 5.999050 4.214088 2.776101 2.167612 1.091814 47 H 6.795944 4.718339 3.511374 2.173244 1.092582 48 H 5.799632 4.243669 2.823040 2.173457 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226409 1.365924 0.000000 19 C 7.736587 6.614965 5.704197 0.000000 20 C 3.596186 2.537571 1.474788 4.229509 0.000000 21 C 4.717037 3.035923 2.503718 3.720473 1.399705 22 C 5.972905 4.412328 3.775668 2.453974 2.420682 23 C 6.317329 5.203712 4.268158 1.436052 2.793459 24 C 5.537439 4.938050 3.764289 2.455240 2.420252 25 C 4.154589 3.755554 2.486370 3.722126 1.399243 26 C 3.866641 6.242942 5.753653 10.278258 6.758686 27 C 4.884775 7.246021 6.565678 10.526709 7.379959 28 C 6.140767 8.539135 7.919633 11.864810 8.761863 29 C 6.585650 8.989632 8.556560 12.904474 9.549782 30 C 5.872379 8.207800 7.956108 12.711632 9.085119 31 C 4.525036 6.841416 6.597635 11.465392 7.750619 32 H 6.780067 7.966904 7.062602 8.829035 7.132883 33 H 5.700996 7.616144 7.188913 11.217093 8.037786 34 H 2.481438 4.224606 3.204849 7.087499 3.796117 35 H 2.119694 4.264114 4.328135 9.794126 5.699123 36 H 3.490838 1.079674 2.207512 6.609693 2.938107 37 H 4.822405 2.754828 2.728485 4.585926 2.160045 38 H 6.860743 5.079452 4.649808 2.673068 3.404086 39 H 6.179342 5.874714 4.633353 2.675307 3.403535 40 H 3.775071 4.020361 2.684435 4.596295 2.149503 41 H 4.907944 7.152579 6.297610 9.772633 6.925207 42 H 7.651336 10.057713 9.634804 13.924397 10.622206 43 H 6.514128 8.762574 8.651990 13.599430 9.855873 44 H 3.363665 5.099572 4.956111 9.799603 6.064870 45 H 2.570081 3.919340 3.501527 8.039391 4.420525 46 H 2.772231 4.812532 4.206955 8.592263 5.106102 47 H 2.698673 4.503827 4.415984 9.461265 5.608211 48 H 3.440158 5.718018 5.414172 10.252298 6.540066 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787043 2.424282 1.398652 0.000000 25 C 2.412897 2.787976 2.408527 1.386197 0.000000 26 C 8.012261 9.052073 9.014248 7.922882 6.718094 27 C 8.692029 9.598248 9.362154 8.158893 7.080169 28 C 10.075258 10.982131 10.724251 9.501365 8.446315 29 C 10.825075 11.831604 11.701130 10.534093 9.397729 30 C 10.294985 11.401501 11.433152 10.360071 9.134917 31 C 8.937157 10.067597 10.158325 9.135125 7.878170 32 H 7.880175 8.311878 8.045015 7.305443 6.819564 33 H 9.037171 9.991943 10.050065 9.160637 8.115609 34 H 5.110602 5.994560 5.835087 4.726524 3.549346 35 H 6.792863 8.061739 8.388442 7.536651 6.163746 36 H 2.942362 4.260826 5.270704 5.277377 4.277861 37 H 1.084640 2.134104 3.386311 3.871411 3.400320 38 H 2.147911 1.083963 2.155576 3.405557 3.871902 39 H 3.871043 3.405693 2.155065 1.084012 2.148124 40 H 3.393802 3.871544 3.392022 2.143662 1.083584 41 H 8.256152 9.047492 8.679354 7.423517 6.446494 42 H 11.903425 12.898999 12.740943 11.554497 10.439745 43 H 11.018200 12.176873 12.292339 11.266001 10.008218 44 H 7.000238 8.154294 8.478838 7.726920 6.501619 45 H 5.336939 6.428561 6.730512 6.030730 4.854976 46 H 6.465552 7.451357 7.320915 6.158990 4.928177 47 H 6.815346 7.970475 8.111023 7.135505 5.820427 48 H 7.845724 8.947458 8.940118 7.825582 6.543523 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.406046 1.385567 0.000000 29 C 2.823991 2.428307 1.385234 0.000000 30 C 2.442498 2.786107 2.381922 1.390375 0.000000 31 C 1.394713 2.379145 2.721586 2.393543 1.384109 32 H 5.589021 5.529024 6.322499 7.096307 7.144176 33 H 3.023726 3.480537 3.855619 3.863970 3.446712 34 H 3.197697 3.607133 4.991966 5.875994 5.636108 35 H 2.754850 4.036873 4.995686 5.051067 4.095111 36 H 7.296110 8.320860 9.608724 10.028345 9.201731 37 H 8.305236 9.125281 10.493435 11.128305 10.474017 38 H 10.022408 10.613124 11.997607 12.816687 12.340908 39 H 8.154200 8.206638 9.497100 10.623056 10.590135 40 H 5.914911 6.162730 7.507543 8.508254 8.336431 41 H 2.145054 1.081630 2.146783 3.402983 3.867630 42 H 3.906948 3.403542 2.146328 1.083171 2.163020 43 H 3.409396 3.869069 3.378799 2.163073 1.083479 44 H 2.742109 3.978627 4.912099 4.969480 4.043553 45 H 3.460835 4.470138 5.690286 6.118066 5.425876 46 H 3.332907 3.680833 4.777290 5.484229 5.256186 47 H 4.013241 4.746104 5.673305 5.998694 5.435545 48 H 2.670732 3.206795 3.962160 4.280322 3.887595 31 32 33 34 35 31 C 0.000000 32 H 6.439396 0.000000 33 H 2.993970 4.160195 0.000000 34 H 4.436760 4.953869 4.880494 0.000000 35 H 2.819323 7.126020 4.743059 3.509948 0.000000 36 H 7.838060 8.775762 8.548872 5.263520 5.209467 37 H 9.094836 8.332606 9.212019 5.639128 6.803584 38 H 10.992813 9.053261 10.825955 7.014216 8.929212 39 H 9.440653 7.361349 9.436630 5.011186 8.075680 40 H 7.137049 6.476714 7.538220 2.776275 5.624050 41 H 3.366588 5.175012 4.046635 3.163918 4.519924 42 H 3.386849 7.860415 4.626137 6.928846 6.059060 43 H 2.134957 7.939575 3.984720 6.557976 4.567245 44 H 2.809835 5.157832 2.720564 3.624647 2.575052 45 H 4.109227 4.588661 3.807013 2.528628 3.066282 46 H 4.263203 7.366563 6.150995 2.671090 3.060886 47 H 4.439936 8.572627 6.761797 3.918990 2.516868 48 H 3.085701 7.837932 5.633180 3.762676 2.474311 36 37 38 39 40 36 H 0.000000 37 H 2.338325 0.000000 38 H 4.727974 2.459901 0.000000 39 H 6.287888 4.955365 4.299531 0.000000 40 H 4.742951 4.295666 4.955478 2.474574 0.000000 41 H 8.228286 8.801157 10.084639 7.368721 5.484561 42 H 11.092448 12.211445 13.888426 11.603125 9.530718 43 H 9.706949 11.113068 13.084240 11.548837 9.251644 44 H 5.990111 6.999013 8.950130 8.253563 6.083154 45 H 4.825425 5.436156 7.240021 6.608614 4.564227 46 H 5.823902 6.904108 8.479631 6.379375 4.038068 47 H 5.396286 7.008721 8.906494 7.545236 5.146629 48 H 6.716044 8.127172 9.938951 8.087198 5.699722 41 42 43 44 45 41 H 0.000000 42 H 4.287193 0.000000 43 H 4.950663 2.521031 0.000000 44 H 4.460336 5.965934 4.523991 0.000000 45 H 4.538981 7.172937 6.080299 1.773378 0.000000 46 H 3.519453 6.445540 6.091269 4.761687 4.401857 47 H 4.913999 6.919814 6.017114 4.919070 4.847784 48 H 3.562801 5.182903 4.587378 4.429198 4.751767 46 47 48 46 H 0.000000 47 H 1.776669 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327571 0.0729501 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5798882670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5374374108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000010 0.000018 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3279 3019. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3674 3514. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004707 0.000002047 0.000001528 2 9 0.000001387 0.000000370 0.000000981 3 9 -0.000000227 0.000001368 -0.000000048 4 8 -0.000001335 0.000000214 -0.000001943 5 7 0.000009861 0.000002596 0.000006598 6 7 0.000000432 -0.000001112 -0.000003156 7 7 0.000002442 0.000003197 0.000001915 8 7 0.000001979 0.000000923 -0.000000925 9 7 -0.000001018 -0.000001269 -0.000000444 10 6 -0.000006857 -0.000004281 -0.000001010 11 6 0.000003034 0.000000712 0.000000790 12 6 -0.000003814 0.000005984 0.000002608 13 6 0.000001451 -0.000007614 -0.000001612 14 6 -0.000001553 0.000004457 0.000001032 15 6 0.000001779 0.000000548 -0.000000857 16 6 -0.000002575 -0.000000042 -0.000003506 17 6 -0.000004511 -0.000001530 -0.000002506 18 6 0.000001386 -0.000001242 0.000003213 19 6 -0.000001045 -0.000002447 -0.000006181 20 6 0.000003096 0.000000568 0.000000979 21 6 -0.000000999 -0.000003319 -0.000001160 22 6 0.000001745 -0.000000192 -0.000001390 23 6 0.000001804 0.000000030 -0.000000130 24 6 -0.000003543 -0.000001010 0.000000074 25 6 0.000003764 -0.000000932 0.000004622 26 6 -0.000001812 0.000003032 -0.000002175 27 6 -0.000003928 0.000000215 0.000003405 28 6 0.000001859 -0.000000268 -0.000002673 29 6 -0.000003041 0.000003777 0.000001787 30 6 0.000001435 0.000002008 -0.000001737 31 6 0.000001906 -0.000002416 0.000001851 32 1 -0.000001966 -0.000000501 -0.000001013 33 1 0.000000674 -0.000000868 -0.000000245 34 1 -0.000001674 0.000001073 -0.000001343 35 1 0.000002690 -0.000000313 0.000001495 36 1 -0.000000444 -0.000000263 0.000000366 37 1 -0.000000715 -0.000000035 0.000000457 38 1 -0.000001070 -0.000002098 -0.000001903 39 1 -0.000002090 -0.000001003 -0.000000946 40 1 -0.000000609 -0.000001187 -0.000002114 41 1 0.000000458 -0.000000152 0.000000914 42 1 0.000000064 0.000001235 0.000000060 43 1 0.000000056 0.000000968 0.000000568 44 1 0.000000135 -0.000002146 0.000001654 45 1 -0.000000116 -0.000000222 0.000002988 46 1 -0.000000233 0.000000336 -0.000000519 47 1 -0.000002429 -0.000000501 -0.000000473 48 1 -0.000000539 0.000001308 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009861 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 0.000006983 RMS 0.000001544 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= 1.54D-09 DEPred=-4.38D-11 R=-3.52D+01 Trust test=-3.52D+01 RLast= 3.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00110 0.00169 0.00289 0.00346 Eigenvalues --- 0.00494 0.00602 0.00641 0.00868 0.00917 Eigenvalues --- 0.01082 0.01322 0.01550 0.01670 0.01728 Eigenvalues --- 0.01860 0.01923 0.01966 0.02078 0.02088 Eigenvalues --- 0.02142 0.02168 0.02190 0.02257 0.02320 Eigenvalues --- 0.02334 0.02426 0.02477 0.02529 0.02782 Eigenvalues --- 0.02982 0.03088 0.03224 0.03655 0.04078 Eigenvalues --- 0.04259 0.04413 0.04843 0.04995 0.05199 Eigenvalues --- 0.05383 0.05481 0.05532 0.06103 0.06421 Eigenvalues --- 0.06595 0.07190 0.07680 0.07926 0.09385 Eigenvalues --- 0.10794 0.12018 0.12302 0.12551 0.12684 Eigenvalues --- 0.13140 0.13683 0.14057 0.14422 0.14622 Eigenvalues --- 0.14867 0.15198 0.15550 0.15745 0.15939 Eigenvalues --- 0.16119 0.16832 0.16985 0.18572 0.18863 Eigenvalues --- 0.18975 0.19571 0.19908 0.20565 0.21146 Eigenvalues --- 0.21928 0.22044 0.22271 0.22506 0.23221 Eigenvalues --- 0.23560 0.23701 0.24495 0.25415 0.26121 Eigenvalues --- 0.26532 0.26980 0.27624 0.28492 0.29082 Eigenvalues --- 0.30064 0.31354 0.31793 0.32043 0.32681 Eigenvalues --- 0.33399 0.33879 0.34188 0.34516 0.34868 Eigenvalues --- 0.34926 0.35172 0.35275 0.35380 0.35512 Eigenvalues --- 0.35561 0.35674 0.35849 0.36088 0.36205 Eigenvalues --- 0.36555 0.36963 0.37119 0.37946 0.38488 Eigenvalues --- 0.39374 0.41084 0.41857 0.42125 0.42643 Eigenvalues --- 0.44074 0.44363 0.45420 0.46013 0.46386 Eigenvalues --- 0.46635 0.47768 0.48064 0.49214 0.49710 Eigenvalues --- 0.51570 0.51915 0.52106 0.52453 0.54462 Eigenvalues --- 0.59108 0.63407 1.22786 Eigenvalue 1 is 1.84D-07 Eigenvector: D108 D48 D122 D106 D52 1 0.23003 -0.20764 -0.20113 0.18490 -0.17754 D107 D94 D49 D116 D35 1 0.17334 -0.16954 -0.16056 0.15109 -0.15007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 224 223 222 221 220 RFO step: Lambda=-1.10782741D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02214 1.24907 0.02152 -0.01715 -0.27558 Iteration 1 RMS(Cart)= 0.00014649 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 3.27891 0.00000 -0.00001 -0.00003 -0.00004 3.27887 R2 3.24822 0.00000 -0.00001 -0.00001 -0.00002 3.24820 R3 2.56252 0.00000 0.00000 0.00003 0.00002 2.56254 R4 2.53651 0.00000 0.00000 -0.00002 -0.00002 2.53649 R5 2.64963 0.00000 -0.00001 -0.00002 -0.00003 2.64961 R6 1.83773 0.00000 0.00000 -0.00004 -0.00004 1.83768 R7 2.55478 -0.00001 -0.00001 0.00002 0.00001 2.55479 R8 2.54330 0.00000 0.00000 0.00004 0.00004 2.54335 R9 2.73140 0.00000 0.00001 0.00008 0.00009 2.73149 R10 2.49398 0.00000 -0.00001 -0.00001 -0.00002 2.49396 R11 2.56901 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49326 0.00000 0.00000 0.00002 0.00002 2.49328 R13 2.46041 0.00000 0.00001 -0.00003 -0.00003 2.46039 R14 2.60679 0.00000 0.00001 0.00001 0.00002 2.60681 R15 2.19099 0.00000 0.00000 -0.00001 -0.00001 2.19097 R16 2.04193 0.00000 -0.00001 0.00000 -0.00001 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93599 0.00001 0.00003 -0.00008 -0.00005 2.93594 R19 2.06136 0.00000 0.00000 -0.00001 -0.00002 2.06134 R20 2.06084 0.00000 0.00001 -0.00003 -0.00003 2.06081 R21 2.95602 0.00000 -0.00001 0.00003 0.00001 2.95603 R22 2.88413 0.00000 0.00000 -0.00005 -0.00005 2.88409 R23 2.90150 0.00000 0.00001 0.00003 0.00003 2.90153 R24 2.84636 0.00000 -0.00001 -0.00001 -0.00001 2.84635 R25 2.06457 0.00000 -0.00001 0.00000 -0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00001 0.00000 0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58122 0.00000 0.00001 0.00000 0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00001 0.00001 2.04030 R31 2.78695 0.00000 0.00000 0.00001 0.00001 2.78696 R32 2.71374 0.00000 -0.00001 0.00001 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00001 0.00001 2.64506 R34 2.64419 0.00000 0.00000 -0.00003 -0.00003 2.64416 R35 2.61835 0.00000 0.00000 -0.00003 -0.00003 2.61833 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 -0.00001 -0.00001 2.04838 R39 2.64307 0.00000 -0.00001 0.00000 -0.00001 2.64306 R40 2.61953 -0.00001 -0.00001 0.00000 -0.00001 2.61953 R41 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R42 2.04768 0.00000 0.00000 -0.00002 -0.00001 2.04766 R43 2.63338 0.00000 0.00000 0.00002 0.00002 2.63341 R44 2.63563 0.00000 -0.00001 0.00002 0.00001 2.63564 R45 2.61834 0.00000 0.00001 0.00001 0.00002 2.61836 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61771 0.00000 0.00001 -0.00001 -0.00001 2.61771 R48 2.62743 0.00000 0.00000 -0.00001 -0.00002 2.62741 R49 2.04690 0.00000 0.00000 -0.00001 -0.00001 2.04688 R50 2.61559 0.00000 0.00000 0.00000 0.00001 2.61560 R51 2.04748 0.00000 0.00000 -0.00001 -0.00001 2.04747 A1 1.56240 0.00000 0.00001 0.00000 0.00000 1.56240 A2 1.86626 0.00000 -0.00002 -0.00003 -0.00005 1.86621 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.10774 0.00000 -0.00001 0.00001 0.00000 2.10774 A5 2.26041 0.00000 0.00000 -0.00002 -0.00001 2.26039 A6 1.78668 0.00000 -0.00001 -0.00002 -0.00003 1.78665 A7 1.78516 0.00000 -0.00001 -0.00002 -0.00003 1.78513 A8 1.95873 0.00000 0.00000 -0.00001 -0.00001 1.95872 A9 2.01090 0.00001 0.00001 0.00004 0.00005 2.01095 A10 2.12208 0.00000 0.00000 0.00001 0.00001 2.12210 A11 2.15018 0.00000 -0.00001 -0.00005 -0.00006 2.15012 A12 1.92920 0.00000 0.00000 -0.00001 -0.00001 1.92919 A13 2.14410 0.00000 -0.00001 0.00000 0.00000 2.14410 A14 2.20988 0.00000 0.00001 0.00000 0.00001 2.20989 A15 1.95482 0.00000 0.00000 -0.00002 -0.00002 1.95480 A16 1.90519 0.00000 0.00002 -0.00007 -0.00005 1.90514 A17 1.85636 0.00000 0.00000 -0.00004 -0.00004 1.85633 A18 1.92898 0.00000 -0.00001 0.00006 0.00005 1.92903 A19 1.91795 0.00000 0.00000 0.00002 0.00002 1.91797 A20 1.89845 0.00000 0.00000 0.00004 0.00004 1.89849 A21 1.91615 0.00000 0.00001 0.00003 0.00004 1.91618 A22 1.92927 0.00000 -0.00001 -0.00001 -0.00001 1.92926 A23 1.86726 0.00000 0.00000 0.00001 0.00002 1.86727 A24 1.91641 0.00000 -0.00001 -0.00003 -0.00004 1.91637 A25 1.90705 0.00000 0.00000 0.00004 0.00004 1.90708 A26 1.92706 0.00000 0.00000 -0.00004 -0.00004 1.92703 A27 1.94248 0.00000 0.00000 0.00000 -0.00001 1.94248 A28 1.92715 0.00000 0.00000 -0.00004 -0.00004 1.92711 A29 1.88483 0.00000 0.00000 0.00001 0.00001 1.88484 A30 1.91544 0.00000 0.00001 0.00005 0.00006 1.91549 A31 1.90343 0.00000 0.00000 -0.00001 -0.00001 1.90342 A32 1.88935 0.00000 -0.00001 0.00000 -0.00001 1.88933 A33 1.92059 0.00000 0.00000 0.00002 0.00002 1.92061 A34 1.92757 0.00000 0.00000 0.00001 0.00002 1.92758 A35 1.92815 0.00000 -0.00001 0.00000 -0.00001 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 -0.00003 -0.00003 1.89177 A39 1.98442 0.00000 0.00000 0.00002 0.00002 1.98444 A40 2.14246 0.00000 -0.00002 -0.00001 -0.00003 2.14243 A41 2.15623 0.00000 0.00002 -0.00001 0.00001 2.15624 A42 1.92611 0.00000 0.00000 -0.00001 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00001 0.00001 2.11166 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99301 0.00000 0.00000 0.00000 -0.00001 1.99300 A46 2.08165 0.00000 0.00001 0.00000 0.00001 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00001 0.00000 2.11414 A49 2.09036 0.00000 0.00000 0.00001 0.00001 2.09037 A50 2.07869 0.00000 0.00000 -0.00001 -0.00001 2.07868 A51 2.10674 0.00000 0.00000 0.00002 0.00002 2.10676 A52 2.09897 0.00000 0.00001 -0.00002 -0.00002 2.09895 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08901 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 -0.00001 0.00001 0.00001 2.10088 A56 2.09325 0.00000 0.00001 -0.00001 -0.00001 2.09325 A57 2.09226 0.00000 0.00001 0.00005 0.00006 2.09232 A58 2.09474 0.00000 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0.00000 -0.00003 -3.13789 D85 0.00730 0.00000 -0.00002 0.00000 -0.00001 0.00728 D86 3.13875 0.00000 0.00002 0.00001 0.00003 3.13879 D87 -3.11427 0.00000 -0.00001 0.00002 0.00001 -3.11426 D88 0.01719 0.00000 0.00003 0.00003 0.00006 0.01725 D89 3.13981 0.00000 0.00003 0.00006 0.00010 3.13991 D90 0.00181 0.00000 0.00000 0.00001 0.00001 0.00181 D91 0.00831 0.00000 0.00000 0.00005 0.00005 0.00836 D92 -3.12970 0.00000 -0.00003 0.00000 -0.00004 -3.12973 D93 3.13980 0.00000 -0.00002 -0.00007 -0.00009 3.13971 D94 0.00056 0.00000 -0.00001 -0.00012 -0.00013 0.00043 D95 -0.00538 0.00000 0.00002 -0.00002 0.00000 -0.00538 D96 3.13856 0.00000 0.00002 -0.00007 -0.00004 3.13852 D97 -0.00010 0.00000 -0.00002 0.00002 0.00000 -0.00011 D98 -3.13638 0.00000 0.00002 0.00001 0.00003 -3.13635 D99 3.13913 0.00000 -0.00003 0.00007 0.00004 3.13917 D100 0.00285 0.00000 0.00001 0.00006 0.00007 0.00292 D101 -3.10716 0.00000 0.00000 -0.00003 -0.00003 -3.10719 D102 0.02516 0.00000 -0.00001 -0.00004 -0.00005 0.02512 D103 0.00084 0.00000 0.00001 -0.00005 -0.00004 0.00080 D104 3.13317 0.00000 0.00000 -0.00007 -0.00007 3.13310 D105 -0.02555 0.00000 0.00002 0.00009 0.00010 -0.02545 D106 3.10529 0.00000 0.00000 0.00013 0.00014 3.10542 D107 -3.13268 0.00000 0.00001 0.00012 0.00012 -3.13256 D108 -0.00184 0.00000 -0.00001 0.00016 0.00015 -0.00169 D109 3.14049 0.00000 -0.00001 -0.00003 -0.00004 3.14045 D110 0.00073 0.00000 0.00000 -0.00007 -0.00008 0.00066 D111 0.00824 0.00000 0.00000 -0.00002 -0.00002 0.00822 D112 -3.13151 0.00000 0.00000 -0.00006 -0.00005 -3.13157 D113 -3.14111 0.00000 0.00000 0.00005 0.00006 -3.14105 D114 -0.00088 0.00000 0.00001 0.00007 0.00008 -0.00080 D115 -0.00135 0.00000 0.00000 0.00009 0.00009 -0.00126 D116 3.13887 0.00000 0.00001 0.00011 0.00011 3.13898 D117 0.00038 0.00000 0.00001 0.00001 0.00002 0.00040 D118 3.14129 0.00000 0.00001 -0.00005 -0.00003 3.14126 D119 -3.13983 0.00000 0.00000 0.00000 -0.00001 -3.13984 D120 0.00108 0.00000 0.00000 -0.00006 -0.00006 0.00102 D121 3.13227 0.00000 -0.00001 -0.00010 -0.00011 3.13216 D122 0.00124 0.00000 0.00000 -0.00014 -0.00014 0.00110 D123 -0.00865 0.00000 -0.00002 -0.00004 -0.00006 -0.00872 D124 -3.13969 0.00000 -0.00001 -0.00008 -0.00009 -3.13978 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000566 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-1.687664D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989245 7.926084 6.668469 2 9 0 -2.028100 10.802535 2.837276 3 9 0 2.391160 9.503537 -0.018327 4 8 0 1.075304 8.397793 4.446944 5 7 0 1.120174 11.156028 5.091919 6 7 0 2.129779 10.893221 5.951781 7 7 0 2.734218 12.507217 4.486031 8 7 0 -0.506308 7.357995 6.483790 9 7 0 3.780821 4.283700 11.991647 10 6 0 3.069064 11.727985 5.548488 11 6 0 1.502119 12.113204 4.226281 12 6 0 -0.106742 10.393160 5.136859 13 6 0 -0.065813 9.168246 4.182039 14 6 0 -1.361374 8.310795 4.364319 15 6 0 -1.360478 7.093264 3.428826 16 6 0 -1.492517 7.854292 5.793693 17 6 0 -2.206001 7.240326 8.036241 18 6 0 -0.887197 7.011836 7.763640 19 6 0 2.993721 4.748743 11.278593 20 6 0 0.112503 6.436684 8.682779 21 6 0 -0.104901 6.412610 10.065290 22 6 0 0.834159 5.857641 10.919660 23 6 0 2.016732 5.323065 10.396614 24 6 0 2.249632 5.351344 9.017783 25 6 0 1.301591 5.905115 8.171563 26 6 0 0.050730 9.656775 2.740851 27 6 0 1.176533 9.341525 1.982475 28 6 0 1.295350 9.822069 0.688342 29 6 0 0.326966 10.619120 0.100290 30 6 0 -0.801744 10.940522 0.845829 31 6 0 -0.918415 10.458374 2.137994 32 1 0 4.028776 11.781394 6.042110 33 1 0 0.858263 12.485172 3.442196 34 1 0 0.938867 7.978502 5.313695 35 1 0 -2.220434 8.942591 4.126731 36 1 0 -2.753895 7.027576 8.941921 37 1 0 -1.006041 6.846919 10.484537 38 1 0 0.661365 5.844237 11.989672 39 1 0 3.168034 4.938985 8.615814 40 1 0 1.476340 5.924418 7.102343 41 1 0 1.956811 8.728873 2.413477 42 1 0 0.456072 10.978141 -0.913456 43 1 0 -1.591107 11.560383 0.437667 44 1 0 -0.943645 11.046123 4.885635 45 1 0 -0.221462 10.056387 6.167726 46 1 0 -0.474010 6.482368 3.610586 47 1 0 -2.250629 6.482374 3.596715 48 1 0 -1.354387 7.413757 2.384613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886287 0.000000 3 F 8.726417 5.419569 0.000000 4 O 4.655990 4.243221 4.784641 0.000000 5 N 5.459429 3.888445 5.519126 2.832995 0.000000 6 N 5.960029 5.195799 6.135286 3.098969 1.351936 7 N 7.649042 5.320151 5.424853 4.431804 2.190423 8 N 2.553782 5.241924 7.434797 2.780543 4.359794 9 N 9.350774 12.650743 13.168802 9.009336 10.095255 10 C 7.239607 5.847069 6.033005 4.034681 2.081769 11 C 6.608222 4.013681 5.061370 3.746350 1.345882 12 C 4.091590 3.024448 5.797145 2.419650 1.445445 13 C 4.033826 2.886149 4.877727 1.402113 2.487111 14 C 2.847292 2.997524 5.891667 2.439630 3.844845 15 C 3.720451 3.815015 5.636228 2.944723 5.042377 16 C 1.735102 4.209440 7.182099 2.950057 4.268501 17 C 1.718876 6.304777 9.546312 4.998975 5.921587 18 C 2.540444 6.319820 8.804273 4.095457 5.323717 19 C 8.194182 11.537890 12.271575 7.979180 9.101560 20 C 3.987053 7.603469 9.503006 4.766051 6.015138 21 C 4.706212 8.672619 10.838058 6.074509 6.981063 22 C 6.080255 9.897951 11.634276 6.957484 7.881450 23 C 6.762734 10.174913 11.228872 6.763049 7.935179 24 C 6.292407 9.285103 9.945453 5.617159 7.098058 25 C 4.975428 7.970331 9.011665 4.487476 6.090091 26 C 5.259555 2.375626 3.621348 2.354896 2.986467 27 C 6.427730 3.624211 2.346227 2.640924 3.600588 28 C 7.597002 4.077322 1.342253 4.025428 4.604522 29 C 7.835220 3.615394 2.349360 4.938391 5.082698 30 C 6.911956 2.342830 3.606429 4.791326 4.665779 31 C 5.588025 1.356040 4.063831 3.681325 3.656261 32 H 8.031710 6.922058 6.678273 4.766163 3.123126 33 H 6.782141 3.395333 4.818209 4.214651 2.134668 34 H 4.155505 4.786513 5.732831 0.972460 3.190412 35 H 2.843376 2.271360 6.225991 3.355776 4.121960 36 H 2.455869 7.214138 10.624878 6.061773 6.846535 37 H 4.433968 8.670184 11.353799 6.571890 7.222848 38 H 6.780578 10.751013 12.671808 7.974004 8.718063 39 H 7.115264 9.735118 9.797299 5.807095 7.433921 40 H 4.912877 7.366676 8.021904 3.650967 5.615905 41 H 6.573652 4.512117 2.588906 2.240905 3.710134 42 H 8.869658 4.502215 2.592350 5.981264 6.044601 43 H 7.347503 2.554099 4.505219 5.760731 5.401538 44 H 4.134927 2.330483 6.127752 3.358907 2.077013 45 H 3.528393 3.861680 6.737855 2.719122 2.041214 46 H 4.214424 4.655862 5.523194 2.601677 5.155470 47 H 3.473546 4.392045 6.613786 3.931101 5.953234 48 H 4.613747 3.484625 4.916343 3.335407 5.239996 6 7 8 9 10 6 N 0.000000 7 N 2.262466 0.000000 8 N 4.441825 6.403635 0.000000 9 N 9.104488 11.182839 7.626746 0.000000 10 C 1.319747 1.359463 5.723189 9.871083 0.000000 11 C 2.204465 1.319388 5.634016 11.260308 2.086131 12 C 2.432321 3.600537 3.344564 9.971298 3.469430 13 C 3.305775 4.368216 2.961267 9.982253 4.271639 14 C 4.623538 5.865036 2.476110 10.041703 5.719110 15 C 5.743419 6.869870 3.183158 10.375381 6.752366 16 C 4.730867 6.420668 1.301980 8.886611 5.989461 17 C 6.040497 8.046732 2.304974 7.760729 7.358962 18 C 5.239287 7.352318 1.379463 6.863611 6.542245 19 C 8.177770 10.315045 6.484484 1.159413 9.030481 20 C 5.602542 7.831824 2.463188 5.388925 6.823701 21 C 6.480018 8.736874 3.725859 4.831351 7.663470 22 C 7.191350 9.445563 4.870817 3.508456 8.264697 23 C 7.127129 9.330693 5.081030 2.595462 8.101527 24 C 6.334598 8.483992 4.247702 3.511164 7.305410 25 C 5.522185 7.695669 2.868438 4.834109 6.626485 26 C 4.020113 4.286231 4.427671 11.329640 4.613358 27 C 4.367130 4.326174 5.198863 11.512925 4.689702 28 C 5.435754 4.868553 6.550180 12.830270 5.513583 29 C 6.129047 5.347382 7.216534 13.909387 6.199318 30 C 5.887853 5.311180 6.686433 13.767442 6.141519 31 C 4.901586 4.801330 5.354262 12.542085 5.398460 32 H 2.098381 2.150368 6.350476 9.574649 1.080538 33 H 3.232503 2.146924 6.115660 12.202402 3.146020 34 H 3.212633 4.941415 1.960276 8.143912 4.318737 35 H 5.104911 6.114265 3.317364 10.935138 6.144803 36 H 6.909010 8.944317 3.347123 7.715711 8.216818 37 H 6.837529 9.055969 4.064100 5.635204 8.049588 38 H 8.006535 10.246788 5.828350 3.488020 9.050103 39 H 6.605147 8.632581 4.888550 3.493016 7.450423 40 H 5.141962 7.194483 2.523617 5.648706 6.215514 41 H 4.151375 4.379010 4.951133 10.715779 4.478847 42 H 7.066822 6.056606 8.291615 14.913457 7.010471 43 H 6.685473 5.999515 7.442611 14.673179 6.918510 44 H 3.256683 3.977581 4.043223 10.887900 4.123851 45 H 2.505046 4.191743 2.731731 9.124705 3.742359 46 H 5.631744 6.881711 3.003842 9.652975 6.620071 47 H 6.647547 7.870091 3.484906 10.568228 7.721722 48 H 6.080359 6.861195 4.186359 11.334140 6.941872 11 12 13 14 15 11 C 0.000000 12 C 2.525101 0.000000 13 C 3.336637 1.553631 0.000000 14 C 4.762033 2.550914 1.564265 0.000000 15 C 5.833541 3.921549 2.559109 1.535425 0.000000 16 C 5.437183 2.966084 2.521783 1.506222 2.487810 17 C 7.211858 4.770080 4.811668 3.916926 4.686663 18 C 6.651744 4.352292 4.260592 3.669812 4.361335 19 C 10.305108 8.899057 8.902462 8.914160 9.277644 20 C 7.349441 5.317455 5.267816 4.932920 5.495889 21 C 8.317050 6.335158 6.496746 6.138640 6.788404 22 C 9.185834 7.409252 7.560793 7.335586 7.902898 23 C 9.189333 7.607893 7.598905 7.531714 7.942873 24 C 8.321059 6.784835 6.581371 6.591847 6.877763 25 C 7.358385 5.597802 5.332365 5.231996 5.567034 26 C 3.216687 2.511556 1.526193 2.537981 3.006062 27 C 3.580904 3.564108 2.532100 3.629953 3.685517 28 C 4.220079 4.699076 3.806071 4.780685 4.691488 29 C 4.542805 5.060256 4.349712 5.134278 5.134032 30 C 4.255634 4.381275 3.848747 4.428140 4.667489 31 C 3.599777 3.107452 2.563099 3.124873 3.631202 32 H 3.129110 4.455243 5.201353 6.626746 7.606043 33 H 1.080602 2.860005 3.521829 4.816899 5.830580 34 H 4.312248 2.637261 1.924973 2.510546 3.102155 35 H 4.890818 2.755395 2.167111 1.092519 2.155599 36 H 8.137231 5.728270 5.870667 4.953807 5.686840 37 H 8.555138 6.479369 6.781892 6.302877 7.068902 38 H 10.013843 8.260977 8.516863 8.265675 8.884594 39 H 8.573954 7.250884 6.928403 7.068228 7.214789 40 H 6.824476 5.132147 4.629129 4.609142 4.786279 41 H 3.866097 3.800647 2.722475 3.871812 3.835435 42 H 5.366514 6.104529 5.432509 6.186498 6.103076 43 H 4.922119 5.064400 4.697783 5.102078 5.381019 44 H 2.748667 1.090816 2.189076 2.815721 4.233336 45 H 3.312164 1.090533 2.180819 2.756586 4.192736 46 H 5.999207 4.214107 2.776172 2.167643 1.091814 47 H 6.796008 4.718320 3.511401 2.173273 1.092585 48 H 5.799670 4.243621 2.823012 2.173469 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432084 0.000000 18 C 2.226395 1.365930 0.000000 19 C 7.736594 6.614979 5.704209 0.000000 20 C 3.596181 2.537580 1.474793 4.229517 0.000000 21 C 4.717040 3.035915 2.503727 3.720486 1.399708 22 C 5.972903 4.412312 3.775671 2.454016 2.420685 23 C 6.317343 5.203723 4.268173 1.436050 2.793469 24 C 5.537435 4.938051 3.764280 2.455210 2.420230 25 C 4.154588 3.755570 2.486368 3.722114 1.399228 26 C 3.866575 6.242853 5.753592 10.278278 6.758647 27 C 4.884780 7.246009 6.565691 10.526805 7.379995 28 C 6.140763 8.539115 7.919645 11.864928 8.761906 29 C 6.585563 8.989521 8.556497 12.904548 9.549759 30 C 5.872252 8.207644 7.956004 12.711658 9.085053 31 C 4.524928 6.841273 6.597537 11.465393 7.750548 32 H 6.780009 7.966826 7.062517 8.828945 7.132760 33 H 5.700943 7.615995 7.188805 11.217024 8.037666 34 H 2.481422 4.224613 3.204868 7.087578 3.796156 35 H 2.119675 4.264057 4.328100 9.794126 5.699100 36 H 3.490827 1.079679 2.207523 6.609705 2.938119 37 H 4.822393 2.754783 2.728479 4.585952 2.160038 38 H 6.860735 5.079417 4.649804 2.673129 3.404083 39 H 6.179330 5.874719 4.633336 2.675251 3.403506 40 H 3.775062 4.020375 2.684417 4.596272 2.149475 41 H 4.908016 7.152640 6.297686 9.772763 6.925298 42 H 7.651227 10.057582 9.634726 13.924479 10.622175 43 H 6.513973 8.762380 8.651858 13.599439 9.855783 44 H 3.363572 5.099407 4.955964 9.799477 6.064708 45 H 2.569962 3.919177 3.501348 8.039244 4.420325 46 H 2.772272 4.812558 4.207009 8.592377 5.106195 47 H 2.698816 4.503983 4.416168 9.461497 5.608433 48 H 3.440201 5.718061 5.414217 10.252376 6.540133 21 22 23 24 25 21 C 0.000000 22 C 1.385559 0.000000 23 C 2.407947 1.399223 0.000000 24 C 2.787003 2.424260 1.398649 0.000000 25 C 2.412877 2.787971 2.408540 1.386193 0.000000 26 C 8.012255 9.052076 9.014262 7.922864 6.718053 27 C 8.692095 9.598330 9.362248 8.158961 7.080209 28 C 10.075331 10.982225 10.724365 9.501454 8.446370 29 C 10.825086 11.831640 11.701189 10.534126 9.397723 30 C 10.294953 11.401488 11.433160 10.360050 9.134863 31 C 8.937116 10.067567 10.158312 9.135084 7.878105 32 H 7.880173 8.311854 8.044877 7.305171 6.819294 33 H 9.037094 9.991857 10.049963 9.160490 8.115455 34 H 5.110687 5.994652 5.835170 4.726556 3.549353 35 H 6.792847 8.061721 8.388444 7.536640 6.163732 36 H 2.942330 4.260790 5.270708 5.277385 4.277890 37 H 1.084640 2.134090 3.386298 3.871371 3.400295 38 H 2.147896 1.083957 2.155567 3.405533 3.871892 39 H 3.871002 3.405673 2.155056 1.084012 2.148109 40 H 3.393775 3.871532 3.392030 2.143666 1.083577 41 H 8.256270 9.047622 8.679494 7.423632 6.446587 42 H 11.903430 12.899035 12.741006 11.554532 10.439735 43 H 11.018144 12.176837 12.292326 11.265959 10.008142 44 H 7.000126 8.154164 8.478686 7.726718 6.501413 45 H 5.336826 6.428428 6.730331 6.030469 4.854700 46 H 6.465626 7.451453 7.321063 6.159158 4.928336 47 H 6.815532 7.970679 8.111288 7.135794 5.820715 48 H 7.845784 8.947528 8.940224 7.825692 6.543624 26 27 28 29 30 26 C 0.000000 27 C 1.393538 0.000000 28 C 2.406075 1.385577 0.000000 29 C 2.824001 2.428299 1.385230 0.000000 30 C 2.442505 2.786097 2.381920 1.390365 0.000000 31 C 1.394719 2.379147 2.721605 2.393544 1.384114 32 H 5.589022 5.528914 6.322453 7.096444 7.144392 33 H 3.023875 3.480602 3.855758 3.864293 3.447127 34 H 3.197642 3.607124 4.991966 5.875959 5.636056 35 H 2.754797 4.036875 4.995672 5.050963 4.094964 36 H 7.296018 8.320848 9.608702 10.028228 9.201563 37 H 8.305222 9.125335 10.493491 11.128297 10.473968 38 H 10.022425 10.613218 11.997714 12.816737 12.340910 39 H 8.154159 8.206681 9.497172 10.623077 10.590102 40 H 5.914851 6.162755 7.507587 8.508234 8.336363 41 H 2.145069 1.081637 2.146788 3.402979 3.867627 42 H 3.906952 3.403527 2.146310 1.083164 2.163007 43 H 3.409401 3.869056 3.378788 2.163054 1.083475 44 H 2.742109 3.978585 4.912095 4.969538 4.043676 45 H 3.460816 4.470094 5.690279 6.118106 5.425957 46 H 3.332965 3.681008 4.777421 5.484202 5.256086 47 H 4.013176 4.746152 5.673286 5.998472 5.435231 48 H 2.670654 3.206799 3.962122 4.280121 3.887331 31 32 33 34 35 31 C 0.000000 32 H 6.439504 0.000000 33 H 2.994234 4.160170 0.000000 34 H 4.436704 4.953799 4.880480 0.000000 35 H 2.819206 7.126017 4.743083 3.509920 0.000000 36 H 7.837907 8.775667 8.548685 5.263532 5.209408 37 H 9.094782 8.332681 9.211953 5.639215 6.803550 38 H 10.992794 9.053330 10.825901 7.014325 8.929189 39 H 9.440596 7.360937 9.436435 5.011171 8.075662 40 H 7.136972 6.476357 7.538049 2.776220 5.624036 41 H 3.366599 5.174738 4.046585 3.163943 4.519988 42 H 3.386845 7.860619 4.626510 6.928805 6.058930 43 H 2.134959 7.939882 3.985203 6.557919 4.567064 44 H 2.809914 5.157813 2.720524 3.624553 2.575067 45 H 4.109267 4.588676 3.807008 2.528505 3.066283 46 H 4.263173 7.366620 6.151176 2.671183 3.060899 47 H 4.439734 8.572661 6.761854 3.919095 2.516843 48 H 3.085544 7.837857 5.633254 3.762642 2.474338 36 37 38 39 40 36 H 0.000000 37 H 2.338224 0.000000 38 H 4.727904 2.459887 0.000000 39 H 6.287909 4.955324 4.299510 0.000000 40 H 4.742983 4.295632 4.955460 2.474570 0.000000 41 H 8.228351 8.801264 10.084781 7.368806 5.484641 42 H 11.092309 12.211429 13.888478 11.603151 9.530693 43 H 9.706738 11.112994 13.084218 11.548784 9.251553 44 H 5.989924 6.998922 8.950029 8.253319 6.082925 45 H 4.825254 5.436093 7.239934 6.608299 4.563903 46 H 5.823939 6.904141 8.479703 6.379563 4.038260 47 H 5.396457 7.008850 8.906663 7.545549 5.146945 48 H 6.716104 8.127203 9.939004 8.087314 5.699836 41 42 43 44 45 41 H 0.000000 42 H 4.287179 0.000000 43 H 4.950656 2.521008 0.000000 44 H 4.460253 5.966010 4.524167 0.000000 45 H 4.538893 7.172992 6.080420 1.773382 0.000000 46 H 3.519765 6.445462 6.091105 4.761740 4.401859 47 H 4.914200 6.919523 6.016705 4.919078 4.847803 48 H 3.562920 5.182649 4.587063 4.429210 4.751733 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773573 1.771981 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327608 0.0729508 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5875596303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5451088554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000067 0.000039 -0.000033 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3674. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2957 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2371 79. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714748 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 -0.000006506 -0.000001011 0.000003155 2 9 0.000007370 -0.000001378 -0.000009257 3 9 0.000003670 -0.000000177 -0.000005080 4 8 0.000005247 0.000009753 -0.000014257 5 7 -0.000010706 0.000003180 -0.000006737 6 7 -0.000010239 0.000001562 -0.000015203 7 7 -0.000014578 -0.000010795 0.000003593 8 7 0.000007966 -0.000017388 0.000013362 9 7 0.000009001 -0.000007345 0.000010888 10 6 0.000015681 0.000009624 0.000001236 11 6 0.000004283 -0.000013920 0.000016684 12 6 0.000036824 0.000033025 -0.000000941 13 6 -0.000017712 -0.000013845 -0.000007103 14 6 0.000003841 -0.000002171 -0.000004454 15 6 -0.000001384 0.000003266 0.000005461 16 6 -0.000009772 0.000004610 -0.000018523 17 6 0.000001047 -0.000003616 0.000003878 18 6 0.000002601 0.000007392 0.000006665 19 6 -0.000011504 0.000007170 -0.000014200 20 6 -0.000007246 0.000002210 0.000003499 21 6 -0.000011399 0.000007379 -0.000007264 22 6 0.000009467 -0.000008183 0.000005837 23 6 -0.000001048 -0.000003306 -0.000007670 24 6 0.000006715 -0.000001074 -0.000003359 25 6 0.000004340 -0.000002796 0.000003685 26 6 0.000010342 0.000015157 -0.000021293 27 6 -0.000003108 0.000001618 0.000004258 28 6 -0.000007296 -0.000005929 0.000014631 29 6 0.000003074 -0.000000555 -0.000003237 30 6 -0.000004597 0.000006529 0.000009769 31 6 -0.000000126 -0.000006570 0.000007612 32 1 0.000000736 -0.000003034 0.000003396 33 1 0.000000188 -0.000000699 0.000000430 34 1 0.000001238 -0.000012114 0.000017282 35 1 0.000000993 0.000001692 0.000000140 36 1 0.000001377 -0.000000501 -0.000003891 37 1 -0.000000627 -0.000001507 0.000001403 38 1 -0.000002024 -0.000000681 0.000002436 39 1 -0.000002149 -0.000003954 -0.000001177 40 1 0.000003448 -0.000001004 -0.000006443 41 1 -0.000003813 0.000001460 -0.000000526 42 1 0.000000358 0.000005404 -0.000004135 43 1 -0.000002185 0.000002887 0.000000430 44 1 -0.000007330 -0.000003091 0.000000182 45 1 -0.000004116 -0.000002832 0.000010845 46 1 -0.000000033 0.000001635 0.000000623 47 1 -0.000000661 0.000001213 0.000002616 48 1 0.000000350 0.000002712 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036824 RMS 0.000008357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022571 RMS 0.000004634 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= 1.05D-08 DEPred=-1.69D-09 R=-6.23D+00 Trust test=-6.23D+00 RLast= 8.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00132 0.00174 0.00285 0.00396 Eigenvalues --- 0.00478 0.00616 0.00771 0.00856 0.00890 Eigenvalues --- 0.01089 0.01324 0.01490 0.01648 0.01747 Eigenvalues --- 0.01866 0.01870 0.02003 0.02028 0.02089 Eigenvalues --- 0.02110 0.02163 0.02191 0.02195 0.02269 Eigenvalues --- 0.02330 0.02419 0.02468 0.02529 0.02857 Eigenvalues --- 0.02984 0.03093 0.03338 0.03844 0.03959 Eigenvalues --- 0.04326 0.04384 0.04775 0.05008 0.05201 Eigenvalues --- 0.05380 0.05446 0.05981 0.06082 0.06356 Eigenvalues --- 0.06514 0.06955 0.07864 0.08444 0.09489 Eigenvalues --- 0.11004 0.11731 0.12279 0.12703 0.12748 Eigenvalues --- 0.13119 0.13676 0.14422 0.14483 0.14615 Eigenvalues --- 0.14915 0.15317 0.15580 0.15654 0.15828 Eigenvalues --- 0.16205 0.16415 0.17800 0.18351 0.18903 Eigenvalues --- 0.19042 0.19401 0.20219 0.20552 0.21115 Eigenvalues --- 0.21319 0.22009 0.22093 0.22531 0.22953 Eigenvalues --- 0.23637 0.23798 0.23950 0.25016 0.25673 Eigenvalues --- 0.26650 0.27798 0.28059 0.28635 0.29480 Eigenvalues --- 0.30264 0.31275 0.31953 0.32247 0.32704 Eigenvalues --- 0.33769 0.33992 0.34184 0.34498 0.34885 Eigenvalues --- 0.34927 0.35039 0.35322 0.35399 0.35502 Eigenvalues --- 0.35643 0.35689 0.35978 0.36097 0.36193 Eigenvalues --- 0.36560 0.36932 0.37158 0.37923 0.38652 Eigenvalues --- 0.40119 0.41009 0.41911 0.42323 0.42603 Eigenvalues --- 0.43913 0.44332 0.45379 0.46089 0.46437 Eigenvalues --- 0.46509 0.47874 0.47959 0.49702 0.50529 Eigenvalues --- 0.50585 0.51924 0.52254 0.52869 0.54284 Eigenvalues --- 0.60264 0.62523 1.22525 Eigenvalue 1 is 4.90D-07 Eigenvector: D73 D19 D66 D75 D93 1 -0.23159 0.17770 0.17438 -0.16634 -0.16351 D89 D18 D68 D30 D74 1 0.16177 0.16045 0.15939 0.15272 -0.15047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 225 224 223 222 221 RFO step: Lambda=-9.57893055D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00496 0.02602 0.76077 0.20467 0.00359 Iteration 1 RMS(Cart)= 0.00010543 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 3.27887 0.00001 0.00003 0.00000 0.00003 3.27889 R2 3.24820 0.00000 0.00001 0.00000 0.00001 3.24821 R3 2.56254 -0.00001 -0.00003 0.00000 -0.00003 2.56252 R4 2.53649 0.00001 0.00002 0.00000 0.00002 2.53651 R5 2.64961 0.00001 0.00002 0.00000 0.00002 2.64963 R6 1.83768 0.00002 0.00004 0.00000 0.00004 1.83772 R7 2.55479 -0.00001 -0.00002 0.00000 -0.00002 2.55477 R8 2.54335 -0.00002 -0.00004 0.00000 -0.00004 2.54331 R9 2.73149 -0.00002 -0.00008 0.00000 -0.00008 2.73141 R10 2.49396 0.00000 0.00001 0.00000 0.00001 2.49397 R11 2.56901 -0.00001 -0.00001 0.00000 -0.00001 2.56900 R12 2.49328 -0.00001 -0.00002 0.00000 -0.00002 2.49326 R13 2.46039 0.00002 0.00003 0.00000 0.00003 2.46042 R14 2.60681 0.00000 -0.00001 0.00000 -0.00001 2.60680 R15 2.19097 0.00002 0.00001 0.00000 0.00001 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93594 0.00002 0.00008 0.00000 0.00008 2.93601 R19 2.06134 0.00000 0.00001 0.00000 0.00001 2.06136 R20 2.06081 0.00001 0.00003 0.00000 0.00003 2.06084 R21 2.95603 0.00000 -0.00003 0.00000 -0.00003 2.95601 R22 2.88409 0.00001 0.00005 0.00000 0.00005 2.88414 R23 2.90153 -0.00001 -0.00003 0.00000 -0.00003 2.90151 R24 2.84635 0.00000 0.00001 0.00000 0.00001 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04030 0.00000 -0.00001 0.00000 -0.00001 2.04029 R31 2.78696 0.00000 -0.00001 0.00000 -0.00001 2.78695 R32 2.71374 0.00000 -0.00001 0.00000 -0.00001 2.71373 R33 2.64506 0.00000 -0.00001 0.00000 -0.00001 2.64506 R34 2.64416 0.00001 0.00003 0.00000 0.00003 2.64419 R35 2.61833 0.00001 0.00003 0.00000 0.00003 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04838 0.00000 0.00001 0.00000 0.00001 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61953 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04849 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04766 0.00001 0.00002 0.00000 0.00002 2.04768 R43 2.63341 -0.00001 -0.00002 0.00000 -0.00002 2.63338 R44 2.63564 -0.00001 -0.00002 0.00000 -0.00002 2.63562 R45 2.61836 0.00000 -0.00001 0.00000 -0.00001 2.61835 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61771 0.00000 0.00001 0.00000 0.00001 2.61772 R48 2.62741 0.00000 0.00001 0.00000 0.00001 2.62742 R49 2.04688 0.00001 0.00001 0.00000 0.00001 2.04690 R50 2.61560 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04747 0.00000 0.00001 0.00000 0.00001 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86621 0.00001 0.00003 0.00000 0.00004 1.86624 A3 1.91282 0.00000 -0.00001 0.00000 0.00000 1.91282 A4 2.10774 0.00000 -0.00001 0.00000 -0.00001 2.10773 A5 2.26039 0.00000 0.00001 0.00000 0.00002 2.26041 A6 1.78665 0.00001 0.00002 0.00000 0.00002 1.78667 A7 1.78513 0.00001 0.00002 0.00000 0.00002 1.78515 A8 1.95872 0.00000 0.00001 0.00000 0.00001 1.95873 A9 2.01095 -0.00001 -0.00004 0.00000 -0.00004 2.01091 A10 2.12210 0.00000 -0.00001 0.00000 -0.00001 2.12208 A11 2.15012 0.00001 0.00005 0.00000 0.00005 2.15017 A12 1.92919 0.00000 0.00001 0.00000 0.00001 1.92920 A13 2.14410 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20989 0.00000 0.00000 0.00000 -0.00001 2.20988 A15 1.95480 0.00000 0.00002 0.00000 0.00002 1.95482 A16 1.90514 0.00000 0.00007 0.00000 0.00007 1.90521 A17 1.85633 0.00000 0.00004 0.00000 0.00003 1.85636 A18 1.92903 0.00000 -0.00006 0.00000 -0.00006 1.92897 A19 1.91797 0.00000 -0.00002 0.00000 -0.00002 1.91796 A20 1.89849 0.00000 -0.00004 0.00000 -0.00004 1.89844 A21 1.91618 0.00000 -0.00003 0.00000 -0.00003 1.91615 A22 1.92926 0.00000 0.00001 0.00000 0.00001 1.92926 A23 1.86727 0.00000 -0.00001 0.00000 -0.00001 1.86726 A24 1.91637 0.00000 0.00003 0.00000 0.00003 1.91640 A25 1.90708 -0.00001 -0.00004 0.00000 -0.00004 1.90705 A26 1.92703 0.00000 0.00004 0.00000 0.00004 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92711 0.00001 0.00004 0.00000 0.00004 1.92715 A29 1.88484 0.00000 -0.00001 0.00000 -0.00001 1.88483 A30 1.91549 -0.00001 -0.00005 0.00000 -0.00004 1.91545 A31 1.90342 0.00000 0.00002 0.00000 0.00002 1.90344 A32 1.88933 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92061 0.00000 -0.00002 0.00000 -0.00002 1.92060 A34 1.92758 0.00000 -0.00001 0.00000 -0.00001 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89177 0.00000 0.00003 0.00000 0.00003 1.89180 A39 1.98444 -0.00001 -0.00002 0.00000 -0.00002 1.98442 A40 2.14243 0.00000 0.00001 0.00000 0.00001 2.14244 A41 2.15624 0.00001 0.00001 0.00000 0.00001 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11166 0.00000 -0.00001 0.00000 -0.00001 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11414 0.00000 -0.00001 0.00000 -0.00001 2.11413 A49 2.09037 0.00000 -0.00001 0.00000 0.00000 2.09037 A50 2.07868 0.00000 0.00001 0.00000 0.00001 2.07869 A51 2.10676 -0.00001 -0.00002 0.00000 -0.00002 2.10674 A52 2.09895 0.00000 0.00002 0.00000 0.00002 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10088 0.00000 -0.00001 0.00000 -0.00001 2.10087 A56 2.09325 0.00000 0.00001 0.00000 0.00001 2.09326 A57 2.09232 -0.00001 -0.00005 0.00000 -0.00005 2.09227 A58 2.09470 0.00000 0.00003 0.00000 0.00003 2.09473 A59 2.09616 0.00001 0.00002 0.00000 0.00002 2.09618 A60 2.08979 0.00000 -0.00002 0.00000 -0.00002 2.08977 A61 2.09318 0.00000 0.00001 0.00000 0.00001 2.09319 A62 2.10021 0.00000 0.00001 0.00000 0.00001 2.10022 A63 2.10591 0.00000 0.00001 0.00000 0.00001 2.10591 A64 2.08380 0.00000 0.00001 0.00000 0.00001 2.08381 A65 2.09347 0.00000 -0.00002 0.00000 -0.00002 2.09345 A66 2.09807 0.00000 -0.00001 0.00000 -0.00001 2.09806 A67 2.14014 0.00000 -0.00001 0.00000 -0.00001 2.14013 A68 2.04446 0.00000 0.00002 0.00000 0.00002 2.04448 A69 2.09337 0.00000 -0.00002 0.00000 -0.00001 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10221 0.00000 0.00002 0.00000 0.00002 2.10223 A72 2.07081 0.00000 0.00001 0.00000 0.00001 2.07082 A73 2.07576 0.00000 -0.00002 0.00000 -0.00002 2.07574 A74 2.13662 0.00000 0.00002 0.00000 0.00001 2.13663 A75 2.06337 0.00000 -0.00001 0.00000 -0.00001 2.06336 A76 2.09983 0.00000 0.00001 0.00000 0.00001 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08117 0.00000 -0.00001 0.00000 -0.00001 2.08116 A79 2.11963 0.00000 0.00001 0.00000 0.00001 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08472 0.00000 0.00001 0.00000 0.00002 2.08474 A82 2.05104 -0.00001 -0.00002 0.00000 -0.00002 2.05102 A83 2.14738 0.00000 0.00001 0.00000 0.00000 2.14738 A84 3.14033 -0.00001 -0.00009 0.00001 -0.00008 3.14025 A85 3.14360 0.00000 -0.00002 0.00001 -0.00001 3.14359 D1 -0.00054 0.00000 0.00003 0.00000 0.00004 -0.00050 D2 3.12893 0.00000 0.00001 0.00000 0.00001 3.12893 D3 0.00834 0.00000 0.00001 0.00000 0.00001 0.00835 D4 -3.11075 0.00000 0.00003 0.00000 0.00003 -3.11072 D5 1.21912 0.00000 0.00009 0.00001 0.00011 1.21922 D6 -0.89763 0.00000 0.00007 0.00002 0.00008 -0.89755 D7 -2.99648 0.00000 0.00002 0.00002 0.00004 -2.99644 D8 0.00638 0.00000 0.00003 0.00000 0.00003 0.00641 D9 3.08281 0.00000 0.00001 0.00000 0.00001 3.08282 D10 -0.00806 0.00000 -0.00002 0.00000 -0.00003 -0.00808 D11 3.13791 0.00000 -0.00003 -0.00001 -0.00004 3.13787 D12 -3.07707 0.00000 0.00000 0.00000 0.00000 -3.07707 D13 0.06890 0.00000 -0.00001 0.00000 -0.00001 0.06889 D14 -1.60383 0.00000 0.00003 -0.00002 0.00000 -1.60383 D15 2.53730 0.00000 0.00004 -0.00002 0.00002 2.53731 D16 0.49180 0.00000 0.00003 -0.00002 0.00001 0.49181 D17 1.45817 0.00000 0.00000 -0.00002 -0.00002 1.45814 D18 -0.68389 0.00000 0.00001 -0.00002 -0.00001 -0.68390 D19 -2.72939 0.00000 0.00001 -0.00002 -0.00001 -2.72940 D20 -0.00289 0.00000 -0.00002 0.00000 -0.00003 -0.00292 D21 3.13186 0.00000 -0.00001 -0.00001 -0.00002 3.13185 D22 -0.00171 0.00000 0.00001 0.00000 0.00001 -0.00170 D23 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D24 0.00577 0.00000 0.00001 0.00000 0.00001 0.00578 D25 -3.14040 0.00000 0.00002 0.00000 0.00002 -3.14038 D26 -0.00745 0.00000 -0.00007 -0.00001 -0.00007 -0.00752 D27 -3.13680 0.00000 -0.00004 0.00000 -0.00004 -3.13684 D28 0.01429 0.00000 0.00007 0.00000 0.00008 0.01437 D29 -3.13852 0.00000 0.00000 0.00000 0.00000 -3.13852 D30 0.92970 0.00000 0.00000 -0.00001 -0.00001 0.92969 D31 3.05418 0.00000 0.00001 -0.00001 0.00000 3.05418 D32 -1.11312 0.00000 0.00005 -0.00001 0.00004 -1.11307 D33 3.05815 0.00000 0.00006 0.00000 0.00005 3.05820 D34 -1.10057 0.00000 0.00007 -0.00001 0.00006 -1.10050 D35 1.01533 0.00001 0.00011 -0.00001 0.00010 1.01543 D36 -1.12956 0.00000 -0.00004 -0.00001 -0.00005 -1.12960 D37 0.99492 0.00000 -0.00003 -0.00001 -0.00004 0.99488 D38 3.11081 0.00000 0.00001 -0.00001 0.00000 3.11081 D39 -1.03090 0.00000 0.00001 0.00000 0.00001 -1.03089 D40 1.10094 0.00000 -0.00002 0.00000 -0.00002 1.10092 D41 -3.11962 0.00000 0.00000 0.00000 0.00000 -3.11962 D42 3.13565 0.00000 0.00002 0.00000 0.00002 3.13567 D43 -1.01570 0.00000 -0.00001 0.00000 -0.00001 -1.01571 D44 1.04693 0.00000 0.00001 0.00000 0.00001 1.04694 D45 1.03178 0.00000 0.00002 0.00000 0.00002 1.03181 D46 -3.11957 0.00000 -0.00001 0.00000 -0.00001 -3.11957 D47 -1.05694 0.00000 0.00001 0.00000 0.00001 -1.05692 D48 -0.03462 0.00000 0.00014 0.00000 0.00014 -0.03448 D49 -3.14070 0.00000 0.00011 0.00000 0.00011 -3.14059 D50 2.03888 0.00000 0.00008 0.00000 0.00008 2.03896 D51 -1.06721 0.00000 0.00005 0.00000 0.00005 -1.06716 D52 -2.13490 0.00000 0.00012 0.00000 0.00012 -2.13478 D53 1.04221 0.00000 0.00009 0.00000 0.00009 1.04230 D54 1.00285 0.00000 -0.00006 -0.00001 -0.00007 1.00278 D55 3.10070 0.00000 -0.00008 -0.00001 -0.00008 3.10061 D56 -1.08974 0.00000 -0.00005 -0.00001 -0.00006 -1.08980 D57 -1.13570 0.00000 -0.00008 -0.00001 -0.00009 -1.13578 D58 0.96215 0.00000 -0.00009 -0.00001 -0.00010 0.96205 D59 3.05490 0.00000 -0.00007 -0.00001 -0.00008 3.05482 D60 3.08050 0.00000 -0.00006 -0.00001 -0.00007 3.08043 D61 -1.10484 0.00000 -0.00008 -0.00001 -0.00009 -1.10493 D62 0.98791 0.00000 -0.00006 -0.00001 -0.00007 0.98784 D63 2.36422 0.00000 0.00004 -0.00001 0.00003 2.36425 D64 -0.79070 0.00000 0.00001 -0.00002 -0.00001 -0.79071 D65 -1.77134 0.00000 0.00003 -0.00001 0.00002 -1.77131 D66 1.35693 0.00000 0.00001 -0.00002 -0.00001 1.35692 D67 0.30434 0.00000 0.00003 -0.00001 0.00002 0.30436 D68 -2.85058 0.00000 0.00000 -0.00002 -0.00001 -2.85059 D69 -0.01439 0.00000 -0.00005 0.00000 -0.00005 -0.01444 D70 3.13937 0.00000 0.00004 0.00001 0.00004 3.13941 D71 3.10250 0.00000 -0.00007 0.00000 -0.00007 3.10243 D72 -0.02692 0.00000 0.00001 0.00000 0.00002 -0.02690 D73 2.83033 0.00000 0.00001 0.00003 0.00003 2.83037 D74 -0.31030 0.00000 -0.00001 0.00002 0.00000 -0.31029 D75 -0.32399 0.00000 -0.00008 0.00002 -0.00006 -0.32405 D76 2.81857 0.00000 -0.00010 0.00001 -0.00009 2.81848 D77 3.12990 0.00000 -0.00002 -0.00001 -0.00003 3.12988 D78 -0.03199 0.00000 0.00000 0.00000 0.00000 -0.03200 D79 -0.01265 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10864 0.00000 0.00002 0.00000 0.00003 3.10867 D81 -3.13352 0.00000 0.00003 0.00001 0.00004 -3.13348 D82 0.00276 0.00000 0.00002 0.00001 0.00003 0.00279 D83 0.00902 0.00000 0.00001 0.00000 0.00001 0.00903 D84 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D85 0.00728 0.00000 0.00000 0.00000 -0.00001 0.00728 D86 3.13879 0.00000 -0.00001 0.00000 -0.00001 3.13877 D87 -3.11426 0.00000 -0.00002 -0.00001 -0.00003 -3.11428 D88 0.01725 0.00000 -0.00003 0.00000 -0.00003 0.01722 D89 3.13991 0.00000 -0.00006 0.00000 -0.00006 3.13985 D90 0.00181 0.00000 -0.00001 0.00000 -0.00001 0.00181 D91 0.00836 0.00000 -0.00005 0.00000 -0.00005 0.00831 D92 -3.12973 0.00000 0.00000 0.00000 0.00000 -3.12973 D93 3.13971 0.00000 0.00007 0.00000 0.00007 3.13978 D94 0.00043 0.00000 0.00012 0.00000 0.00012 0.00055 D95 -0.00538 0.00000 0.00002 0.00000 0.00002 -0.00536 D96 3.13852 0.00000 0.00007 0.00000 0.00007 3.13859 D97 -0.00011 0.00000 -0.00002 0.00000 -0.00002 -0.00013 D98 -3.13635 0.00000 -0.00001 0.00000 -0.00001 -3.13637 D99 3.13917 0.00000 -0.00007 -0.00001 -0.00007 3.13910 D100 0.00292 0.00000 -0.00006 0.00000 -0.00006 0.00286 D101 -3.10719 0.00000 0.00003 0.00000 0.00003 -3.10716 D102 0.02512 0.00000 0.00004 0.00000 0.00004 0.02515 D103 0.00080 0.00000 0.00005 0.00000 0.00006 0.00085 D104 3.13310 0.00000 0.00007 0.00000 0.00007 3.13317 D105 -0.02545 0.00000 -0.00009 0.00000 -0.00009 -0.02554 D106 3.10542 0.00000 -0.00013 0.00000 -0.00013 3.10529 D107 -3.13256 0.00000 -0.00012 0.00000 -0.00012 -3.13268 D108 -0.00169 0.00000 -0.00016 0.00000 -0.00016 -0.00185 D109 3.14045 0.00000 0.00003 0.00000 0.00003 3.14048 D110 0.00066 0.00000 0.00007 0.00000 0.00007 0.00073 D111 0.00822 0.00000 0.00002 0.00000 0.00002 0.00824 D112 -3.13157 0.00000 0.00006 0.00000 0.00006 -3.13151 D113 -3.14105 0.00000 -0.00005 0.00000 -0.00006 -3.14111 D114 -0.00080 0.00000 -0.00007 0.00000 -0.00007 -0.00087 D115 -0.00126 0.00000 -0.00009 0.00000 -0.00009 -0.00136 D116 3.13898 0.00000 -0.00011 0.00000 -0.00011 3.13888 D117 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00038 D118 3.14126 0.00000 0.00004 0.00000 0.00005 3.14130 D119 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D120 0.00102 0.00000 0.00006 0.00000 0.00006 0.00108 D121 3.13216 0.00000 0.00010 0.00000 0.00010 3.13226 D122 0.00110 0.00000 0.00014 0.00000 0.00014 0.00124 D123 -0.00872 0.00000 0.00004 0.00000 0.00004 -0.00867 D124 -3.13978 0.00000 0.00008 0.00000 0.00008 -3.13970 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000623 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-1.207104D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989264 7.925978 6.668478 2 9 0 -2.028065 10.802597 2.837240 3 9 0 2.391052 9.503348 -0.018428 4 8 0 1.075316 8.397829 4.446936 5 7 0 1.120130 11.156084 5.091842 6 7 0 2.129740 10.893300 5.951687 7 7 0 2.734154 12.507247 4.485912 8 7 0 -0.506302 7.357956 6.483824 9 7 0 3.780745 4.283767 11.991814 10 6 0 3.069031 11.728065 5.548390 11 6 0 1.502066 12.113213 4.226182 12 6 0 -0.106737 10.393222 5.136827 13 6 0 -0.065834 9.168245 4.182021 14 6 0 -1.361361 8.310775 4.364334 15 6 0 -1.360438 7.093222 3.428894 16 6 0 -1.492515 7.854258 5.793706 17 6 0 -2.206002 7.240254 8.036261 18 6 0 -0.887183 7.011832 7.763683 19 6 0 2.993701 4.748740 11.278642 20 6 0 0.112515 6.436685 8.682819 21 6 0 -0.104898 6.412611 10.065325 22 6 0 0.834173 5.857608 10.919685 23 6 0 2.016727 5.323010 10.396619 24 6 0 2.249633 5.351274 9.017789 25 6 0 1.301601 5.905086 8.171588 26 6 0 0.050725 9.656786 2.740811 27 6 0 1.176471 9.341432 1.982418 28 6 0 1.295309 9.822007 0.688305 29 6 0 0.327043 10.619257 0.100314 30 6 0 -0.801634 10.940736 0.845884 31 6 0 -0.918373 10.458451 2.137990 32 1 0 4.028734 11.781476 6.042033 33 1 0 0.858212 12.485138 3.442074 34 1 0 0.938896 7.978473 5.313682 35 1 0 -2.220431 8.942555 4.126733 36 1 0 -2.753904 7.027456 8.941919 37 1 0 -1.006034 6.846914 10.484587 38 1 0 0.661384 5.844210 11.989702 39 1 0 3.167993 4.938836 8.615808 40 1 0 1.476358 5.924390 7.102362 41 1 0 1.956672 8.728670 2.413389 42 1 0 0.456209 10.978380 -0.913396 43 1 0 -1.590939 11.560713 0.437776 44 1 0 -0.943708 11.046106 4.885599 45 1 0 -0.221465 10.056461 6.167716 46 1 0 -0.473914 6.482401 3.610638 47 1 0 -2.250533 6.482276 3.596877 48 1 0 -1.354420 7.413678 2.384669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886433 0.000000 3 F 8.726433 5.419547 0.000000 4 O 4.656040 4.243230 4.784643 0.000000 5 N 5.459532 3.888357 5.519207 2.832998 0.000000 6 N 5.960117 5.195705 6.135351 3.098945 1.351925 7 N 7.649127 5.320026 5.424961 4.431769 2.190403 8 N 2.553791 5.242031 7.434827 2.780606 4.359894 9 N 9.350756 12.650835 13.168948 9.009442 10.095406 10 C 7.239711 5.846984 6.033116 4.034671 2.081781 11 C 6.608313 4.013565 5.061463 3.746322 1.345860 12 C 4.091725 3.024432 5.797196 2.419667 1.445401 13 C 4.033874 2.886155 4.877741 1.402122 2.487125 14 C 2.847317 2.997614 5.891642 2.439631 3.844848 15 C 3.720412 3.815134 5.636171 2.944709 5.042367 16 C 1.735116 4.209537 7.182096 2.950088 4.268558 17 C 1.718879 6.304900 9.546335 4.999028 5.921696 18 C 2.540449 6.319917 8.804302 4.095510 5.323802 19 C 8.194164 11.537962 12.271645 7.979239 9.101693 20 C 3.987054 7.603556 9.503044 4.766107 6.015241 21 C 4.706210 8.672702 10.838104 6.074561 6.981172 22 C 6.080262 9.898041 11.634329 6.957539 7.881584 23 C 6.762723 10.174990 11.228916 6.763098 7.935319 24 C 6.292409 9.285192 9.945498 5.617225 7.098214 25 C 4.975427 7.970418 9.011702 4.487539 6.090217 26 C 5.259639 2.375616 3.621336 2.354915 2.986448 27 C 6.427754 3.624194 2.346233 2.640922 3.600646 28 C 7.597037 4.077291 1.342262 4.025417 4.604518 29 C 7.835332 3.615372 2.349359 4.938398 5.082570 30 C 6.912098 2.342801 3.606434 4.791335 4.665588 31 C 5.588142 1.356025 4.063823 3.681330 3.656150 32 H 8.031787 6.921973 6.678402 4.766138 3.123132 33 H 6.782235 3.395198 4.818272 4.214615 2.134648 34 H 4.155559 4.786575 5.732836 0.972481 3.190497 35 H 2.843414 2.271464 6.225964 3.355772 4.121952 36 H 2.455864 7.214266 10.624897 6.061825 6.846663 37 H 4.433990 8.670287 11.353861 6.571954 7.222964 38 H 6.780591 10.751106 12.671868 7.974060 8.718195 39 H 7.115261 9.735223 9.797370 5.807188 7.434128 40 H 4.912880 7.366759 8.021924 3.651030 5.616023 41 H 6.573613 4.512090 2.588928 2.240883 3.710290 42 H 8.869795 4.502198 2.592354 5.981278 6.044440 43 H 7.347671 2.554065 4.505233 5.760739 5.401293 44 H 4.134993 2.330429 6.127823 3.358907 2.077031 45 H 3.528518 3.861682 6.737919 2.719151 2.041213 46 H 4.214414 4.655923 5.523067 2.601610 5.155410 47 H 3.473433 4.392233 6.613745 3.931058 5.953216 48 H 4.613696 3.484737 4.916316 3.335433 5.240018 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441908 6.403703 0.000000 9 N 9.104663 11.183002 7.626753 0.000000 10 C 1.319753 1.359458 5.723277 9.871263 0.000000 11 C 2.204434 1.319379 5.634090 11.260446 2.086133 12 C 2.432263 3.600480 3.344681 9.971399 3.469394 13 C 3.305765 4.368205 2.961327 9.982343 4.271654 14 C 4.623518 5.865015 2.476131 10.041738 5.719112 15 C 5.743382 6.869836 3.183117 10.375375 6.752351 16 C 4.730906 6.420698 1.301997 8.886632 5.989513 17 C 6.040601 8.046821 2.304971 7.760693 7.359071 18 C 5.239366 7.352377 1.379460 6.863599 6.542325 19 C 8.177927 10.315182 6.484466 1.159419 9.030639 20 C 5.602651 7.831905 2.463179 5.388916 6.823807 21 C 6.480139 8.736971 3.725849 4.831310 7.663588 22 C 7.191501 9.445690 4.870808 3.508379 8.264845 23 C 7.127295 9.330832 5.081008 2.595464 8.101692 24 C 6.334778 8.484139 4.247697 3.511225 7.305588 25 C 5.522324 7.695775 2.868430 4.834145 6.626618 26 C 4.020074 4.286174 4.427759 11.329759 4.613336 27 C 4.367163 4.326227 5.198900 11.513046 4.689771 28 C 5.435728 4.868532 6.550221 12.830386 5.513581 29 C 6.128897 5.347163 7.216630 13.909502 6.199152 30 C 5.887651 5.310890 6.686547 13.767541 6.141294 31 C 4.901467 4.801172 5.354358 12.542180 5.398346 32 H 2.098379 2.150394 6.350533 9.574812 1.080539 33 H 3.232474 2.146914 6.115730 12.202530 3.146021 34 H 3.212690 4.941452 1.960324 8.143979 4.318797 35 H 5.104885 6.114241 3.317389 10.935169 6.144801 36 H 6.909141 8.944433 3.347114 7.715655 8.216955 37 H 6.837653 9.056074 4.064111 5.635132 8.049710 38 H 8.006685 10.246917 5.828345 3.487894 9.050250 39 H 6.605389 8.632793 4.888553 3.493135 7.450670 40 H 5.142085 7.194572 2.523617 5.648769 6.215633 41 H 4.151521 4.379209 4.951115 10.715905 4.479056 42 H 7.066633 6.056318 8.291728 14.913578 7.010245 43 H 6.685216 5.999147 7.442735 14.673266 6.918216 44 H 3.256682 3.977605 4.043279 10.887974 4.123886 45 H 2.505022 4.191718 2.731847 9.124791 3.742351 46 H 5.631657 6.881611 3.003805 9.652991 6.619995 47 H 6.647486 7.870055 3.484770 10.568100 7.721689 48 H 6.080358 6.861202 4.186344 11.334173 6.941901 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336630 1.553672 0.000000 14 C 4.762021 2.550963 1.564252 0.000000 15 C 5.833517 3.921582 2.559086 1.535410 0.000000 16 C 5.437219 2.966177 2.521807 1.506225 2.487762 17 C 7.211949 4.770203 4.811719 3.916947 4.686622 18 C 6.651806 4.352386 4.260638 3.669832 4.361306 19 C 10.305223 8.899144 8.902517 8.914163 9.277590 20 C 7.349519 5.317547 5.267866 4.932933 5.495849 21 C 8.317138 6.335247 6.496793 6.138649 6.788360 22 C 9.185949 7.409355 7.560850 7.335599 7.902848 23 C 9.189452 7.607993 7.598956 7.531711 7.942801 24 C 8.321188 6.784952 6.581437 6.591856 6.877699 25 C 7.358482 5.597906 5.332423 5.232006 5.566981 26 C 3.216637 2.511579 1.526219 2.538024 3.006111 27 C 3.580958 3.564152 2.532107 3.629928 3.685465 28 C 4.220065 4.699082 3.806069 4.780681 4.691491 29 C 4.542617 5.060210 4.349726 5.134361 5.134195 30 C 4.255367 4.381193 3.848757 4.428260 4.667716 31 C 3.599627 3.107416 2.563106 3.124958 3.631339 32 H 3.129123 4.455195 5.201357 6.626731 7.606011 33 H 1.080603 2.859971 3.521813 4.816885 5.830553 34 H 4.312296 2.637354 1.925019 2.510552 3.102102 35 H 4.890802 2.755435 2.167090 1.092521 2.155598 36 H 8.137345 5.728402 5.870718 4.953823 5.686784 37 H 8.555238 6.479472 6.781953 6.302907 7.068881 38 H 10.013960 8.261078 8.516921 8.265692 8.884550 39 H 8.574137 7.251034 6.928493 7.068243 7.214718 40 H 6.824559 5.132248 4.629184 4.609151 4.786225 41 H 3.866267 3.800724 2.722465 3.871714 3.835253 42 H 5.366276 6.104467 5.432530 6.186607 6.103289 43 H 4.921785 5.064285 4.697789 5.102222 5.381300 44 H 2.748701 1.090823 2.189074 2.815704 4.233315 45 H 3.312151 1.090551 2.180856 2.756623 4.192755 46 H 5.999120 4.214094 2.776106 2.167618 1.091814 47 H 6.795990 4.718348 3.511372 2.173252 1.092585 48 H 5.799682 4.243674 2.823018 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736595 6.614952 5.704190 0.000000 20 C 3.596194 2.537574 1.474789 4.229502 0.000000 21 C 4.717049 3.035907 2.503716 3.720473 1.399704 22 C 5.972917 4.412313 3.775665 2.453976 2.420679 23 C 6.317342 5.203706 4.268157 1.436046 2.793458 24 C 5.537446 4.938049 3.764286 2.455228 2.420247 25 C 4.154598 3.755565 2.486373 3.722112 1.399243 26 C 3.866636 6.242935 5.753668 10.278355 6.758722 27 C 4.884782 7.246039 6.565724 10.526867 7.380036 28 C 6.140775 8.539150 7.919680 11.864982 8.761943 29 C 6.585645 8.989618 8.556581 12.904613 9.549833 30 C 5.872360 8.207761 7.956101 12.711720 9.085136 31 C 4.525010 6.841372 6.597619 11.465454 7.750620 32 H 6.780037 7.966905 7.062565 8.829085 7.132833 33 H 5.700978 7.616087 7.188866 11.217128 8.037740 34 H 2.481454 4.224664 3.204912 7.087605 3.796195 35 H 2.119682 4.264088 4.328123 9.794134 5.699118 36 H 3.490837 1.079674 2.207517 6.609674 2.938113 37 H 4.822423 2.754803 2.728487 4.585928 2.160048 38 H 6.860753 5.079423 4.649800 2.673081 3.404080 39 H 6.179344 5.874711 4.633345 2.675294 3.403526 40 H 3.775073 4.020378 2.684437 4.596281 2.149502 41 H 4.907956 7.152616 6.297673 9.772818 6.925305 42 H 7.651332 10.057699 9.634827 13.924548 10.622262 43 H 6.514099 8.762513 8.651965 13.599496 9.855869 44 H 3.363591 5.099468 4.956000 9.799541 6.064755 45 H 2.570049 3.919295 3.501437 8.039326 4.420415 46 H 2.772242 4.812547 4.207002 8.592335 5.106174 47 H 2.698701 4.503848 4.416042 9.461324 5.608287 48 H 3.440162 5.718020 5.414201 10.252355 6.540115 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424275 1.398649 0.000000 25 C 2.412895 2.787970 2.408522 1.386191 0.000000 26 C 8.012328 9.052156 9.014332 7.922947 6.718131 27 C 8.692139 9.598382 9.362293 8.159012 7.080251 28 C 10.075369 10.982269 10.724401 9.501499 8.446409 29 C 10.825150 11.831705 11.701246 10.534199 9.397800 30 C 10.295021 11.401558 11.433221 10.360133 9.134950 31 C 8.937181 10.067638 10.158372 9.135160 7.878180 32 H 7.880260 8.311974 8.045022 7.305328 6.819400 33 H 9.037180 9.991967 10.050072 9.160604 8.115540 34 H 5.110728 5.994689 5.835191 4.726585 3.549382 35 H 6.792862 8.061743 8.388450 7.536657 6.163748 36 H 2.942331 4.260798 5.270694 5.277379 4.277879 37 H 1.084641 2.134104 3.386312 3.871409 3.400321 38 H 2.147905 1.083962 2.155578 3.405553 3.871896 39 H 3.871037 3.405687 2.155062 1.084011 2.148113 40 H 3.393800 3.871539 3.392018 2.143660 1.083586 41 H 8.256290 9.047655 8.679521 7.423659 6.446596 42 H 11.903503 12.899106 12.741070 11.554614 10.439824 43 H 11.018211 12.176904 12.292386 11.266044 10.008235 44 H 7.000174 8.154236 8.478759 7.726806 6.501479 45 H 5.336908 6.428526 6.730430 6.030591 4.854807 46 H 6.465603 7.451417 7.320999 6.159094 4.928287 47 H 6.815382 7.970517 8.111098 7.135611 5.820549 48 H 7.845757 8.947501 8.940182 7.825661 6.543602 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385569 0.000000 29 C 2.823991 2.428308 1.385237 0.000000 30 C 2.442497 2.786106 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721587 2.393542 1.384112 32 H 5.589001 5.528986 6.322462 7.096287 7.144177 33 H 3.023803 3.480628 3.855719 3.864067 3.446806 34 H 3.197695 3.607135 4.991970 5.875994 5.636104 35 H 2.754824 4.036847 4.995663 5.051039 4.095080 36 H 7.296099 8.320877 9.608735 10.028322 9.201679 37 H 8.305311 9.125394 10.493545 11.128377 10.474051 38 H 10.022506 10.613275 11.997762 12.816801 12.340976 39 H 8.154264 8.206758 9.497242 10.623174 10.590207 40 H 5.914925 6.162786 7.507617 8.508312 8.336456 41 H 2.145050 1.081632 2.146789 3.402988 3.867630 42 H 3.906949 3.403544 2.146330 1.083172 2.163019 43 H 3.409394 3.869068 3.378801 2.163071 1.083479 44 H 2.742120 3.978634 4.912117 4.969503 4.043586 45 H 3.460853 4.470146 5.690300 6.118085 5.425904 46 H 3.332952 3.680887 4.777357 5.484294 5.256236 47 H 4.013247 4.746115 5.673322 5.998705 5.435544 48 H 2.670731 3.206782 3.962166 4.280343 3.887618 31 32 33 34 35 31 C 0.000000 32 H 6.439395 0.000000 33 H 2.994053 4.160184 0.000000 34 H 4.436751 4.953829 4.880519 0.000000 35 H 2.819289 7.126002 4.743068 3.509936 0.000000 36 H 7.838006 8.775775 8.548800 5.263583 5.209435 37 H 9.094864 8.332771 9.212056 5.639276 6.803585 38 H 10.992865 9.053449 10.826016 7.014366 8.929215 39 H 9.440692 7.361177 9.436594 5.011218 8.075685 40 H 7.137046 6.476448 7.538119 2.776238 5.624050 41 H 3.366582 5.174951 4.046710 3.163916 4.519898 42 H 3.386851 7.860399 4.626234 6.928847 6.059033 43 H 2.134960 7.939595 3.984811 6.557970 4.567211 44 H 2.809864 5.157837 2.720569 3.624614 2.575039 45 H 4.109254 4.588645 3.807007 2.528606 3.066311 46 H 4.263239 7.366527 6.151084 2.671071 3.060888 47 H 4.439929 8.572602 6.761851 3.918990 2.516869 48 H 3.085714 7.837877 5.633255 3.762633 2.474314 36 37 38 39 40 36 H 0.000000 37 H 2.338262 0.000000 38 H 4.727922 2.459892 0.000000 39 H 6.287890 4.955361 4.299529 0.000000 40 H 4.742978 4.295669 4.955472 2.474564 0.000000 41 H 8.228326 8.801299 10.084822 7.368863 5.484628 42 H 11.092423 12.211518 13.888546 11.603258 9.530786 43 H 9.706871 11.113074 13.084279 11.548892 9.251657 44 H 5.989999 6.998983 8.950102 8.253442 6.082987 45 H 4.825383 5.436186 7.240028 6.608455 4.564009 46 H 5.823916 6.904143 8.479676 6.379484 4.038201 47 H 5.396302 7.008730 8.906509 7.545350 5.146783 48 H 6.716044 8.127192 9.938981 8.087283 5.699816 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950663 2.521030 0.000000 44 H 4.460329 5.965961 4.524032 0.000000 45 H 4.538973 7.172957 6.080333 1.773374 0.000000 46 H 3.519499 6.445605 6.091309 4.761684 4.401850 47 H 4.914011 6.919824 6.017101 4.919060 4.847797 48 H 3.562774 5.182925 4.587400 4.429207 4.751771 46 47 48 46 H 0.000000 47 H 1.776672 0.000000 48 H 1.773574 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327626 0.0729493 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5788258855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5363751505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000012 -0.000048 0.000051 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 8.44D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3133 1516. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3673 3513. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000126 0.000000642 0.000000633 2 9 0.000000046 0.000001007 0.000000977 3 9 -0.000000040 0.000000924 -0.000000101 4 8 0.000000410 0.000000445 -0.000001096 5 7 0.000000388 -0.000000617 0.000000244 6 7 0.000000439 -0.000000044 0.000000436 7 7 0.000000030 -0.000000752 0.000000954 8 7 0.000000481 0.000000325 0.000000163 9 7 0.000000313 -0.000002099 -0.000000560 10 6 0.000000996 -0.000000202 0.000000458 11 6 0.000000532 0.000000556 0.000000151 12 6 -0.000000203 0.000000384 0.000000185 13 6 -0.000000258 -0.000000185 0.000000946 14 6 -0.000000160 0.000001525 -0.000000481 15 6 -0.000000157 0.000000432 0.000000071 16 6 -0.000000161 -0.000001008 -0.000000192 17 6 -0.000000140 -0.000000163 -0.000000372 18 6 0.000000250 -0.000000486 -0.000000519 19 6 -0.000000382 -0.000002025 -0.000001762 20 6 -0.000000030 -0.000000988 -0.000000711 21 6 0.000000203 -0.000001129 -0.000000202 22 6 -0.000000487 -0.000000945 -0.000000498 23 6 -0.000000434 -0.000001005 -0.000001610 24 6 -0.000000310 -0.000001141 -0.000001083 25 6 -0.000000372 -0.000000757 0.000000020 26 6 0.000000170 0.000000342 0.000000598 27 6 -0.000000227 0.000000647 0.000000696 28 6 -0.000000846 0.000001030 -0.000000180 29 6 -0.000000028 0.000001065 0.000000462 30 6 -0.000000166 0.000001308 0.000000549 31 6 0.000000530 0.000001014 0.000000170 32 1 0.000000700 -0.000000949 0.000000375 33 1 0.000000590 0.000000300 0.000001143 34 1 -0.000000354 0.000000061 0.000000166 35 1 0.000000038 0.000000687 0.000000468 36 1 -0.000000146 -0.000000167 -0.000000039 37 1 0.000000247 -0.000000776 -0.000000018 38 1 0.000000046 -0.000001537 -0.000000759 39 1 -0.000000343 -0.000001005 -0.000000836 40 1 -0.000000262 -0.000000622 -0.000000876 41 1 0.000000070 0.000000284 -0.000000018 42 1 -0.000000035 0.000001403 0.000000659 43 1 0.000000223 0.000001350 0.000000934 44 1 0.000000568 0.000000800 0.000000707 45 1 0.000000287 -0.000000529 0.000000308 46 1 -0.000000390 0.000000601 -0.000000200 47 1 -0.000000936 0.000000818 -0.000000269 48 1 -0.000000566 0.000001183 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002099 RMS 0.000000693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000770 RMS 0.000000201 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= -1.21D-08 DEPred=-1.21D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00185 0.00315 0.00447 0.00512 Eigenvalues --- 0.00719 0.00816 0.00863 0.01036 0.01291 Eigenvalues --- 0.01496 0.01578 0.01644 0.01745 0.01855 Eigenvalues --- 0.01922 0.01970 0.02021 0.02081 0.02107 Eigenvalues --- 0.02137 0.02186 0.02212 0.02277 0.02336 Eigenvalues --- 0.02353 0.02433 0.02638 0.02775 0.02939 Eigenvalues --- 0.03099 0.03448 0.03685 0.03988 0.04331 Eigenvalues --- 0.04362 0.04557 0.04881 0.05203 0.05421 Eigenvalues --- 0.05456 0.05570 0.06062 0.06254 0.06459 Eigenvalues --- 0.07022 0.07180 0.08236 0.08745 0.10304 Eigenvalues --- 0.10743 0.11375 0.12218 0.12365 0.13061 Eigenvalues --- 0.13454 0.13775 0.14378 0.14692 0.14911 Eigenvalues --- 0.15061 0.15267 0.15596 0.15712 0.15947 Eigenvalues --- 0.16162 0.16410 0.17493 0.18932 0.19056 Eigenvalues --- 0.19589 0.19793 0.20169 0.20940 0.21468 Eigenvalues --- 0.21699 0.21862 0.22504 0.22705 0.23090 Eigenvalues --- 0.23437 0.24020 0.24214 0.25221 0.26581 Eigenvalues --- 0.27145 0.27455 0.28678 0.29060 0.29735 Eigenvalues --- 0.30835 0.31258 0.31552 0.32152 0.32715 Eigenvalues --- 0.33515 0.33913 0.34175 0.34634 0.34762 Eigenvalues --- 0.34999 0.35249 0.35332 0.35452 0.35542 Eigenvalues --- 0.35655 0.35737 0.35897 0.36297 0.36734 Eigenvalues --- 0.36878 0.37118 0.37704 0.38595 0.39220 Eigenvalues --- 0.40640 0.40785 0.42083 0.42300 0.42553 Eigenvalues --- 0.43947 0.44870 0.45448 0.45786 0.46375 Eigenvalues --- 0.46987 0.47996 0.49113 0.49552 0.49936 Eigenvalues --- 0.50738 0.51483 0.52928 0.53146 0.55417 Eigenvalues --- 0.60950 0.62204 1.23489 Eigenvalue 1 is 8.52D-07 Eigenvector: D30 D32 D36 D33 D89 1 0.24080 0.21396 0.19382 0.18233 0.18133 D93 D31 D38 D78 D35 1 -0.17952 0.17335 0.16698 0.15903 0.15549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 226 225 224 223 222 RFO step: Lambda=-2.11946321D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.19355 0.00402 0.01401 0.49691 0.29152 Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24822 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 -0.00001 -0.00001 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 -0.00001 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 -0.00001 -0.00001 1.90520 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91796 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91616 A22 1.92926 0.00000 0.00000 -0.00001 0.00000 1.92926 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A27 1.94248 0.00000 0.00000 0.00000 0.00001 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 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0.00000 -0.00001 2.03895 D51 -1.06716 0.00000 0.00000 0.00000 0.00000 -1.06716 D52 -2.13478 0.00000 0.00000 0.00000 -0.00001 -2.13478 D53 1.04230 0.00000 0.00000 0.00000 0.00000 1.04230 D54 1.00278 0.00000 0.00001 0.00002 0.00002 1.00280 D55 3.10061 0.00000 0.00001 0.00002 0.00002 3.10063 D56 -1.08980 0.00000 0.00001 0.00001 0.00002 -1.08979 D57 -1.13578 0.00000 0.00000 0.00002 0.00002 -1.13576 D58 0.96205 0.00000 0.00001 0.00002 0.00002 0.96207 D59 3.05482 0.00000 0.00000 0.00001 0.00002 3.05484 D60 3.08043 0.00000 0.00001 0.00002 0.00002 3.08045 D61 -1.10493 0.00000 0.00001 0.00002 0.00003 -1.10490 D62 0.98784 0.00000 0.00001 0.00001 0.00002 0.98786 D63 2.36425 0.00000 0.00001 -0.00001 0.00000 2.36425 D64 -0.79071 0.00000 0.00002 0.00000 0.00002 -0.79069 D65 -1.77131 0.00000 0.00001 0.00000 0.00000 -1.77131 D66 1.35692 0.00000 0.00002 0.00000 0.00002 1.35694 D67 0.30436 0.00000 0.00001 -0.00001 0.00000 0.30436 D68 -2.85059 0.00000 0.00002 0.00000 0.00002 -2.85057 D69 -0.01444 0.00000 0.00000 0.00000 0.00000 -0.01444 D70 3.13941 0.00000 0.00000 0.00000 -0.00001 3.13940 D71 3.10243 0.00000 0.00000 0.00000 0.00000 3.10243 D72 -0.02690 0.00000 0.00000 0.00000 -0.00001 -0.02691 D73 2.83037 0.00000 -0.00002 -0.00001 -0.00003 2.83034 D74 -0.31029 0.00000 -0.00001 0.00000 -0.00002 -0.31031 D75 -0.32405 0.00000 -0.00002 0.00000 -0.00002 -0.32407 D76 2.81848 0.00000 -0.00001 0.00000 -0.00001 2.81847 D77 3.12988 0.00000 0.00000 0.00001 0.00001 3.12989 D78 -0.03200 0.00000 0.00000 0.00001 0.00001 -0.03198 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10867 0.00000 0.00000 0.00001 0.00000 3.10867 D81 -3.13348 0.00000 -0.00001 -0.00001 -0.00002 -3.13349 D82 0.00279 0.00000 0.00000 -0.00001 -0.00001 0.00278 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13877 0.00000 0.00000 0.00001 0.00001 3.13878 D87 -3.11428 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00001 0.00001 0.01722 D89 3.13985 0.00000 0.00000 0.00002 0.00001 3.13986 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00831 0.00000 0.00000 0.00001 0.00000 0.00831 D92 -3.12973 0.00000 0.00000 -0.00001 -0.00001 -3.12975 D93 3.13978 0.00000 0.00000 -0.00002 -0.00002 3.13977 D94 0.00055 0.00000 0.00000 -0.00001 -0.00001 0.00054 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 -0.00001 0.00000 0.00286 D101 -3.10716 0.00000 0.00000 0.00000 0.00000 -3.10716 D102 0.02515 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 -0.00001 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02554 0.00000 0.00000 0.00000 0.00000 -0.02554 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.13268 0.00000 0.00000 0.00000 0.00001 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00001 -0.00184 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 -0.00001 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.488670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989275 7.925972 6.668481 2 9 0 -2.028042 10.802604 2.837241 3 9 0 2.391086 9.503338 -0.018400 4 8 0 1.075303 8.397811 4.446947 5 7 0 1.120123 11.156086 5.091841 6 7 0 2.129751 10.893303 5.951662 7 7 0 2.734116 12.507269 4.485887 8 7 0 -0.506314 7.357948 6.483830 9 7 0 3.780766 4.283782 11.991795 10 6 0 3.069023 11.728086 5.548355 11 6 0 1.502029 12.113227 4.226180 12 6 0 -0.106736 10.393215 5.136837 13 6 0 -0.065836 9.168237 4.182029 14 6 0 -1.361369 8.310777 4.364337 15 6 0 -1.360463 7.093228 3.428890 16 6 0 -1.492525 7.854248 5.793707 17 6 0 -2.206016 7.240238 8.036263 18 6 0 -0.887198 7.011817 7.763684 19 6 0 2.993722 4.748756 11.278622 20 6 0 0.112503 6.436672 8.682818 21 6 0 -0.104891 6.412615 10.065329 22 6 0 0.834195 5.857626 10.919681 23 6 0 2.016743 5.323025 10.396604 24 6 0 2.249628 5.351271 9.017772 25 6 0 1.301582 5.905067 8.171579 26 6 0 0.050739 9.656777 2.740820 27 6 0 1.176490 9.341421 1.982437 28 6 0 1.295339 9.821997 0.688325 29 6 0 0.327080 10.619253 0.100328 30 6 0 -0.801601 10.940737 0.845891 31 6 0 -0.918349 10.458450 2.137994 32 1 0 4.028734 11.781503 6.041984 33 1 0 0.858152 12.485155 3.442094 34 1 0 0.938881 7.978468 5.313699 35 1 0 -2.220432 8.942568 4.126744 36 1 0 -2.753921 7.027437 8.941919 37 1 0 -1.006022 6.846920 10.484599 38 1 0 0.661418 5.844233 11.989700 39 1 0 3.167984 4.938830 8.615785 40 1 0 1.476322 5.924359 7.102349 41 1 0 1.956685 8.728652 2.413410 42 1 0 0.456258 10.978377 -0.913380 43 1 0 -1.590899 11.560720 0.437778 44 1 0 -0.943708 11.046099 4.885616 45 1 0 -0.221454 10.056451 6.167726 46 1 0 -0.473958 6.482383 3.610642 47 1 0 -2.250578 6.482306 3.596860 48 1 0 -1.354427 7.413692 2.384669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886449 0.000000 3 F 8.726440 5.419545 0.000000 4 O 4.656033 4.243222 4.784642 0.000000 5 N 5.459540 3.888330 5.519193 2.833016 0.000000 6 N 5.960143 5.195680 6.135303 3.098953 1.351924 7 N 7.649131 5.319968 5.424931 4.431797 2.190400 8 N 2.553789 5.242034 7.434825 2.780597 4.359906 9 N 9.350758 12.650816 13.168894 9.009411 10.095393 10 C 7.239733 5.846942 6.033064 4.034694 2.081779 11 C 6.608309 4.013513 5.061462 3.746352 1.345861 12 C 4.091730 3.024427 5.797195 2.419670 1.445399 13 C 4.033877 2.886150 4.877741 1.402119 2.487127 14 C 2.847321 2.997612 5.891647 2.439625 3.844847 15 C 3.720409 3.815126 5.636184 2.944713 5.042374 16 C 1.735118 4.209546 7.182097 2.950078 4.268568 17 C 1.718881 6.304916 9.546338 4.999022 5.921713 18 C 2.540449 6.319924 8.804298 4.095502 5.323819 19 C 8.194166 11.537942 12.271590 7.979205 9.101676 20 C 3.987053 7.603556 9.503030 4.766094 6.015254 21 C 4.706219 8.672702 10.838083 6.074543 6.981171 22 C 6.080270 9.898033 11.634292 6.957511 7.881571 23 C 6.762725 10.174972 11.228868 6.763064 7.935304 24 C 6.292405 9.285174 9.945455 5.617195 7.098211 25 C 4.975421 7.970409 9.011677 4.487522 6.090231 26 C 5.259648 2.375615 3.621334 2.354910 2.986438 27 C 6.427760 3.624192 2.346233 2.640919 3.600637 28 C 7.597045 4.077290 1.342262 4.025415 4.604503 29 C 7.835343 3.615371 2.349358 4.938394 5.082549 30 C 6.912112 2.342801 3.606434 4.791331 4.665565 31 C 5.588157 1.356026 4.063820 3.681324 3.656128 32 H 8.031816 6.921933 6.678336 4.766159 3.123129 33 H 6.782213 3.395134 4.818312 4.214649 2.134647 34 H 4.155550 4.786566 5.732836 0.972480 3.190505 35 H 2.843416 2.271468 6.225977 3.355766 4.121939 36 H 2.455866 7.214283 10.624901 6.061820 6.846682 37 H 4.434005 8.670297 11.353849 6.571942 7.222966 38 H 6.780602 10.751100 12.671830 7.974032 8.718180 39 H 7.115255 9.735199 9.797319 5.807157 7.434124 40 H 4.912866 7.366749 8.021904 3.651019 5.616048 41 H 6.573617 4.512090 2.588927 2.240885 3.710292 42 H 8.869808 4.502200 2.592352 5.981275 6.044417 43 H 7.347687 2.554066 4.505233 5.760734 5.401265 44 H 4.134990 2.330431 6.127833 3.358909 2.077023 45 H 3.528531 3.861689 6.737912 2.719145 2.041214 46 H 4.214398 4.655925 5.523097 2.601630 5.155439 47 H 3.473428 4.392211 6.613757 3.931067 5.953218 48 H 4.613698 3.484725 4.916323 3.335426 5.240009 6 7 8 9 10 6 N 0.000000 7 N 2.262441 0.000000 8 N 4.441934 6.403723 0.000000 9 N 9.104659 11.183017 7.626745 0.000000 10 C 1.319754 1.359459 5.723308 9.871279 0.000000 11 C 2.204436 1.319377 5.634102 11.260445 2.086134 12 C 2.432263 3.600472 3.344681 9.971373 3.469391 13 C 3.305761 4.368203 2.961327 9.982319 4.271653 14 C 4.623522 5.865008 2.476136 10.041731 5.719115 15 C 5.743392 6.869838 3.183128 10.375383 6.752362 16 C 4.730929 6.420708 1.301996 8.886626 5.989535 17 C 6.040639 8.046844 2.304971 7.760697 7.359110 18 C 5.239402 7.352405 1.379459 6.863598 6.542366 19 C 8.177922 10.315191 6.484456 1.159420 9.030652 20 C 5.602683 7.831937 2.463175 5.388917 6.823850 21 C 6.480157 8.736987 3.725846 4.831307 7.663616 22 C 7.191503 9.445696 4.870802 3.508375 8.264859 23 C 7.127291 9.330840 5.080997 2.595465 8.101705 24 C 6.334786 8.484163 4.247686 3.511229 7.305616 25 C 5.522354 7.695814 2.868423 4.834147 6.626666 26 C 4.020049 4.286149 4.427759 11.329728 4.613309 27 C 4.367127 4.326206 5.198897 11.513002 4.689737 28 C 5.435684 4.868496 6.550219 12.830340 5.513532 29 C 6.128853 5.347107 7.216630 13.909462 6.199094 30 C 5.887613 5.310828 6.686548 13.767510 6.141240 31 C 4.901436 4.801121 5.354360 12.542153 5.398303 32 H 2.098379 2.150397 6.350569 9.574840 1.080540 33 H 3.232475 2.146913 6.115731 12.202523 3.146021 34 H 3.212698 4.941475 1.960316 8.143954 4.318820 35 H 5.104879 6.114215 3.317390 10.935159 6.144789 36 H 6.909183 8.944458 3.347115 7.715668 8.216998 37 H 6.837675 9.056088 4.064113 5.635127 8.049738 38 H 8.006686 10.246919 5.828340 3.487885 9.050261 39 H 6.605394 8.632820 4.888541 3.493141 7.450699 40 H 5.142126 7.194625 2.523607 5.648774 6.215693 41 H 4.151493 4.379213 4.951112 10.715858 4.479038 42 H 7.066585 6.056256 8.291729 14.913534 7.010181 43 H 6.685177 5.999074 7.442738 14.673238 6.918156 44 H 3.256679 3.977587 4.043273 10.887946 4.123875 45 H 2.505029 4.191716 2.731847 9.124760 3.742355 46 H 5.631686 6.881646 3.003809 9.652992 6.620034 47 H 6.647501 7.870052 3.484795 10.568138 7.721703 48 H 6.080348 6.861183 4.186350 11.334171 6.941889 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.336633 1.553674 0.000000 14 C 4.762013 2.550962 1.564250 0.000000 15 C 5.833518 3.921585 2.559090 1.535411 0.000000 16 C 5.437223 2.966183 2.521808 1.506227 2.487760 17 C 7.211959 4.770211 4.811722 3.916953 4.686625 18 C 6.651822 4.352390 4.260638 3.669836 4.361313 19 C 10.305218 8.899116 8.902491 8.914154 9.277595 20 C 7.349536 5.317544 5.267861 4.932935 5.495858 21 C 8.317141 6.335235 6.496783 6.138653 6.788373 22 C 9.185941 7.409332 7.560831 7.335597 7.902859 23 C 9.189446 7.607965 7.598930 7.531703 7.942807 24 C 8.321196 6.784932 6.581414 6.591846 6.877701 25 C 7.358506 5.597900 5.332412 5.232001 5.566983 26 C 3.216626 2.511581 1.526219 2.538026 3.006114 27 C 3.580959 3.564152 2.532108 3.629931 3.685476 28 C 4.220057 4.699081 3.806070 4.780685 4.691499 29 C 4.542589 5.060209 4.349725 5.134364 5.134197 30 C 4.255326 4.381192 3.848756 4.428261 4.667713 31 C 3.599589 3.107416 2.563105 3.124959 3.631336 32 H 3.129125 4.455193 5.201355 6.626737 7.606026 33 H 1.080601 2.859961 3.521818 4.816870 5.830549 34 H 4.312316 2.637346 1.925015 2.510551 3.102118 35 H 4.890776 2.755427 2.167087 1.092520 2.155599 36 H 8.137357 5.728411 5.870723 4.953829 5.686787 37 H 8.555240 6.479466 6.781951 6.302916 7.068898 38 H 10.013949 8.261055 8.516903 8.265693 8.884563 39 H 8.574148 7.251012 6.928468 7.068230 7.214717 40 H 6.824596 5.132249 4.629176 4.609142 4.786220 41 H 3.866289 3.800727 2.722469 3.871720 3.835269 42 H 5.366246 6.104466 5.432530 6.186611 6.103292 43 H 4.921733 5.064283 4.697787 5.102223 5.381296 44 H 2.748682 1.090822 2.189077 2.815698 4.233311 45 H 3.312148 1.090551 2.180857 2.756628 4.192763 46 H 5.999152 4.214111 2.776123 2.167621 1.091814 47 H 6.795982 4.718346 3.511373 2.173251 1.092585 48 H 5.799667 4.243668 2.823012 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432105 0.000000 18 C 2.226415 1.365927 0.000000 19 C 7.736587 6.614956 5.704189 0.000000 20 C 3.596192 2.537574 1.474788 4.229502 0.000000 21 C 4.717052 3.035917 2.503720 3.720471 1.399705 22 C 5.972917 4.412323 3.775667 2.453974 2.420680 23 C 6.317334 5.203711 4.268156 1.436046 2.793457 24 C 5.537436 4.938048 3.764283 2.455228 2.420247 25 C 4.154589 3.755560 2.486368 3.722111 1.399242 26 C 3.866639 6.242942 5.753669 10.278322 6.758716 27 C 4.884783 7.246042 6.565720 10.526821 7.380023 28 C 6.140777 8.539155 7.919677 11.864935 8.761932 29 C 6.585649 8.989626 8.556582 12.904572 9.549825 30 C 5.872366 8.207773 7.956105 12.711687 9.085132 31 C 4.525018 6.841386 6.597624 11.465426 7.750618 32 H 6.780064 7.966953 7.062616 8.829109 7.132888 33 H 5.700970 7.616080 7.188868 11.217116 8.037744 34 H 2.481445 4.224656 3.204903 7.087575 3.796182 35 H 2.119683 4.264091 4.328123 9.794122 5.699115 36 H 3.490842 1.079675 2.207519 6.609687 2.938116 37 H 4.822433 2.754820 2.728495 4.585926 2.160050 38 H 6.860755 5.079436 4.649804 2.673078 3.404081 39 H 6.179331 5.874708 4.633341 2.675294 3.403526 40 H 3.775058 4.020366 2.684428 4.596282 2.149500 41 H 4.907957 7.152617 6.297669 9.772769 6.925291 42 H 7.651337 10.057709 9.634829 13.924504 10.622253 43 H 6.514107 8.762528 8.651972 13.599467 9.855867 44 H 3.363590 5.099468 4.955997 9.799511 6.064746 45 H 2.570060 3.919308 3.501442 8.039293 4.420409 46 H 2.772231 4.812535 4.206998 8.592333 5.106172 47 H 2.698704 4.503859 4.416063 9.461360 5.608315 48 H 3.440161 5.718025 5.414205 10.252350 6.540117 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407962 1.399224 0.000000 24 C 2.787039 2.424275 1.398647 0.000000 25 C 2.412894 2.787969 2.408520 1.386191 0.000000 26 C 8.012318 9.052134 9.014301 7.922918 6.718116 27 C 8.692122 9.598351 9.362251 8.158974 7.080230 28 C 10.075353 10.982238 10.724359 9.501460 8.446388 29 C 10.825139 11.831680 11.701209 10.534165 9.397781 30 C 10.295015 11.401540 11.433192 10.360105 9.134936 31 C 8.937177 10.067623 10.158346 9.135135 7.878168 32 H 7.880299 8.312000 8.045047 7.305369 6.819460 33 H 9.037169 9.991948 10.050057 9.160605 8.115554 34 H 5.110708 5.994662 5.835160 4.726561 3.549369 35 H 6.792861 8.061737 8.388438 7.536644 6.163739 36 H 2.942349 4.260819 5.270708 5.277385 4.277878 37 H 1.084641 2.134104 3.386312 3.871409 3.400322 38 H 2.147905 1.083962 2.155578 3.405552 3.871894 39 H 3.871037 3.405686 2.155059 1.084010 2.148113 40 H 3.393800 3.871538 3.392017 2.143660 1.083586 41 H 8.256269 9.047620 8.679476 7.423619 6.446573 42 H 11.903492 12.899080 12.741031 11.554578 10.439805 43 H 11.018209 12.176890 12.292361 11.266019 10.008223 44 H 7.000158 8.154210 8.478729 7.726783 6.501468 45 H 5.336894 6.428499 6.730398 6.030566 4.854797 46 H 6.465606 7.451419 7.320996 6.159090 4.928283 47 H 6.815417 7.970555 8.111133 7.135641 5.820575 48 H 7.845765 8.947505 8.940178 7.825653 6.543597 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428309 1.385237 0.000000 30 C 2.442497 2.786107 2.381924 1.390373 0.000000 31 C 1.394707 2.379139 2.721585 2.393539 1.384110 32 H 5.588970 5.528944 6.322403 7.096220 7.144117 33 H 3.023808 3.480661 3.855747 3.864068 3.446777 34 H 3.197691 3.607133 4.991968 5.875992 5.636100 35 H 2.754832 4.036857 4.995675 5.051051 4.095090 36 H 7.296108 8.320880 9.608740 10.028332 9.201693 37 H 8.305309 9.125385 10.493538 11.128375 10.474055 38 H 10.022486 10.613244 11.997731 12.816777 12.340960 39 H 8.154230 8.206715 9.497197 10.623133 10.590173 40 H 5.914911 6.162768 7.507599 8.508295 8.336441 41 H 2.145051 1.081632 2.146788 3.402988 3.867632 42 H 3.906949 3.403544 2.146329 1.083172 2.163021 43 H 3.409395 3.869069 3.378801 2.163071 1.083478 44 H 2.742133 3.978645 4.912129 4.969515 4.043597 45 H 3.460855 4.470142 5.690296 6.118084 5.425907 46 H 3.332969 3.680914 4.777381 5.484310 5.256246 47 H 4.013245 4.746124 5.673327 5.998699 5.435529 48 H 2.670724 3.206785 3.962168 4.280339 3.887609 31 32 33 34 35 31 C 0.000000 32 H 6.439350 0.000000 33 H 2.994021 4.160186 0.000000 34 H 4.436746 4.953854 4.880537 0.000000 35 H 2.819299 7.125993 4.743032 3.509930 0.000000 36 H 7.838021 8.775829 8.548791 5.263576 5.209439 37 H 9.094870 8.332809 9.212042 5.639260 6.803591 38 H 10.992852 9.053471 10.825993 7.014339 8.929212 39 H 9.440662 7.361218 9.436600 5.011195 8.075669 40 H 7.137034 6.476521 7.538146 2.776234 5.624038 41 H 3.366582 5.174924 4.046761 3.163918 4.519909 42 H 3.386850 7.860323 4.626235 6.928845 6.059046 43 H 2.134960 7.939530 3.984763 6.557966 4.567220 44 H 2.809876 5.157828 2.720540 3.624604 2.575025 45 H 4.109259 4.588650 3.806996 2.528587 3.066311 46 H 4.263248 7.366569 6.151113 2.671102 3.060890 47 H 4.439915 8.572624 6.761830 3.919015 2.516858 48 H 3.085703 7.837867 5.633239 3.762639 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338290 0.000000 38 H 4.727947 2.459892 0.000000 39 H 6.287894 4.955361 4.299527 0.000000 40 H 4.742969 4.295669 4.955471 2.474566 0.000000 41 H 8.228328 8.801287 10.084787 7.368817 5.484611 42 H 11.092435 12.211516 13.888521 11.603214 9.530768 43 H 9.706889 11.113082 13.084268 11.548861 9.251644 44 H 5.990001 6.998971 8.950076 8.253418 6.082982 45 H 4.825398 5.436178 7.240002 6.608429 4.564006 46 H 5.823902 6.904148 8.479678 6.379479 4.038192 47 H 5.396312 7.008766 8.906549 7.545378 5.146798 48 H 6.716049 8.127207 9.938987 8.087271 5.699803 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521033 0.000000 44 H 4.460341 5.965974 4.524041 0.000000 45 H 4.538968 7.172957 6.080338 1.773376 0.000000 46 H 3.519534 6.445622 6.091316 4.761694 4.401864 47 H 4.914029 6.919818 6.017081 4.919045 4.847805 48 H 3.562781 5.182923 4.587390 4.429199 4.751772 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773576 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327618 0.0729496 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5799629897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5375122063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000037 -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 7.33D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3657 3554. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2213 1160. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000000366 0.000000536 2 9 0.000000409 0.000000719 0.000000590 3 9 0.000000305 0.000000658 -0.000000414 4 8 0.000002439 0.000000385 -0.000000696 5 7 -0.000000161 -0.000001320 -0.000000667 6 7 0.000000878 0.000002126 0.000000302 7 7 0.000002656 0.000000852 0.000002279 8 7 0.000001329 -0.000000470 -0.000001806 9 7 -0.000000874 -0.000001313 -0.000001821 10 6 0.000001558 -0.000001574 0.000000281 11 6 -0.000000088 -0.000001042 0.000001491 12 6 -0.000000811 -0.000000499 0.000000212 13 6 -0.000000758 0.000000640 0.000000365 14 6 -0.000000606 0.000000206 0.000000753 15 6 -0.000000775 0.000001408 0.000000281 16 6 -0.000001606 0.000001143 0.000000917 17 6 -0.000001129 0.000000605 -0.000001318 18 6 -0.000000645 -0.000000191 0.000000813 19 6 0.000000847 -0.000002298 -0.000000657 20 6 0.000000949 -0.000000857 0.000000700 21 6 -0.000000148 -0.000000911 -0.000001112 22 6 -0.000000623 -0.000001722 -0.000000864 23 6 -0.000001036 -0.000001816 -0.000000085 24 6 -0.000000007 -0.000001440 -0.000001398 25 6 0.000000202 -0.000000262 -0.000000757 26 6 -0.000000908 0.000001061 0.000001488 27 6 0.000000355 -0.000000010 -0.000000216 28 6 -0.000001429 0.000001688 0.000000205 29 6 0.000000351 0.000000935 0.000000162 30 6 0.000000843 0.000001407 -0.000000560 31 6 -0.000000926 0.000001000 0.000001411 32 1 0.000000367 -0.000000719 -0.000000262 33 1 0.000000354 0.000000502 0.000000207 34 1 -0.000000113 -0.000000772 0.000000661 35 1 -0.000000382 0.000000672 0.000000264 36 1 0.000000262 -0.000000137 -0.000000281 37 1 0.000000201 -0.000000692 -0.000000243 38 1 0.000000164 -0.000001248 -0.000000787 39 1 -0.000000254 -0.000001082 -0.000001135 40 1 -0.000000080 -0.000000663 -0.000000716 41 1 -0.000000024 0.000000410 0.000000153 42 1 -0.000000332 0.000001346 0.000001093 43 1 -0.000000012 0.000001447 0.000000929 44 1 -0.000000129 0.000000268 0.000000663 45 1 0.000000093 -0.000000352 0.000000026 46 1 -0.000000216 0.000000749 -0.000000361 47 1 -0.000000573 0.000000689 -0.000000328 48 1 -0.000000379 0.000000842 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002656 RMS 0.000000926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002358 RMS 0.000000496 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= 1.38D-10 DEPred=-4.49D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00007 0.00189 0.00369 0.00432 0.00470 Eigenvalues --- 0.00650 0.00759 0.00886 0.01186 0.01412 Eigenvalues --- 0.01455 0.01632 0.01706 0.01834 0.01905 Eigenvalues --- 0.01932 0.01946 0.02076 0.02097 0.02140 Eigenvalues --- 0.02141 0.02184 0.02252 0.02324 0.02360 Eigenvalues --- 0.02413 0.02460 0.02539 0.02683 0.02917 Eigenvalues --- 0.03113 0.03569 0.03649 0.04148 0.04316 Eigenvalues --- 0.04456 0.04622 0.04894 0.05034 0.05306 Eigenvalues --- 0.05446 0.05643 0.06116 0.06370 0.06493 Eigenvalues --- 0.06560 0.07328 0.08182 0.08596 0.10476 Eigenvalues --- 0.11367 0.11799 0.12421 0.13057 0.13225 Eigenvalues --- 0.13344 0.13877 0.14446 0.14608 0.14926 Eigenvalues --- 0.15157 0.15490 0.15597 0.15875 0.16009 Eigenvalues --- 0.16805 0.17007 0.18761 0.18972 0.19171 Eigenvalues --- 0.19622 0.20431 0.20715 0.20883 0.21279 Eigenvalues --- 0.21833 0.22101 0.22420 0.22801 0.23150 Eigenvalues --- 0.23556 0.24407 0.24696 0.25842 0.26707 Eigenvalues --- 0.27133 0.27972 0.28653 0.29203 0.30172 Eigenvalues --- 0.30856 0.31670 0.31977 0.32279 0.33322 Eigenvalues --- 0.33731 0.33806 0.34212 0.34409 0.34715 Eigenvalues --- 0.34953 0.35237 0.35430 0.35496 0.35613 Eigenvalues --- 0.35665 0.35857 0.35974 0.36203 0.36615 Eigenvalues --- 0.36857 0.36913 0.37809 0.38369 0.39322 Eigenvalues --- 0.40572 0.41081 0.42148 0.42444 0.42741 Eigenvalues --- 0.43694 0.45270 0.45852 0.46216 0.46919 Eigenvalues --- 0.47704 0.48306 0.48451 0.48953 0.49898 Eigenvalues --- 0.50819 0.51746 0.52324 0.53277 0.55760 Eigenvalues --- 0.59820 0.62501 1.22812 Eigenvalue 1 is 6.59D-05 Eigenvector: D52 D63 D65 D76 D16 1 -0.24719 -0.24197 -0.23474 0.19684 0.19676 D50 D53 D15 D6 D94 1 -0.18462 -0.17323 0.17011 0.17003 0.16900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 227 226 225 224 223 RFO step: Lambda=-1.20363689D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06959 0.34349 0.00402 0.00956 0.57334 Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24822 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00001 0.00000 0.00001 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15018 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00001 0.00000 0.00001 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91616 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92707 0.00000 0.00000 0.00000 -0.00001 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90343 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15626 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11414 0.00000 -0.00001 0.00000 0.00000 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10592 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14359 0.00000 -0.00001 0.00000 -0.00001 3.14358 D1 -0.00051 0.00000 0.00001 0.00000 0.00000 -0.00050 D2 3.12894 0.00000 0.00000 0.00000 -0.00001 3.12893 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21921 0.00000 0.00001 0.00000 0.00000 1.21921 D6 -0.89757 0.00000 0.00001 -0.00001 0.00000 -0.89757 D7 -2.99646 0.00000 0.00001 0.00000 0.00000 -2.99645 D8 0.00642 0.00000 -0.00001 0.00000 -0.00001 0.00641 D9 3.08282 0.00000 0.00000 0.00001 0.00000 3.08283 D10 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00808 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -3.07706 0.00000 0.00000 -0.00001 -0.00001 -3.07707 D13 0.06890 0.00000 -0.00001 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0.00000 0.00000 0.00000 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 -0.00001 -3.13267 D108 -0.00184 0.00000 0.00000 0.00000 -0.00001 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00001 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00000 0.00001 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00001 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.604093D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989271 7.925950 6.668466 2 9 0 -2.028054 10.802612 2.837258 3 9 0 2.391038 9.503343 -0.018439 4 8 0 1.075318 8.397823 4.446930 5 7 0 1.120139 11.156076 5.091841 6 7 0 2.129757 10.893289 5.951675 7 7 0 2.734153 12.507248 4.485907 8 7 0 -0.506299 7.357958 6.483824 9 7 0 3.780743 4.283794 11.991832 10 6 0 3.069043 11.728059 5.548375 11 6 0 1.502064 12.113215 4.226185 12 6 0 -0.106729 10.393217 5.136832 13 6 0 -0.065832 9.168243 4.182022 14 6 0 -1.361360 8.310775 4.364332 15 6 0 -1.360443 7.093225 3.428887 16 6 0 -1.492514 7.854248 5.793702 17 6 0 -2.206009 7.240225 8.036248 18 6 0 -0.887186 7.011822 7.763678 19 6 0 2.993700 4.748758 11.278652 20 6 0 0.112512 6.436682 8.682819 21 6 0 -0.104902 6.412614 10.065325 22 6 0 0.834169 5.857618 10.919689 23 6 0 2.016726 5.323023 10.396626 24 6 0 2.249635 5.351282 9.017796 25 6 0 1.301601 5.905084 8.171592 26 6 0 0.050727 9.656786 2.740813 27 6 0 1.176467 9.341426 1.982414 28 6 0 1.295299 9.822003 0.688301 29 6 0 0.327036 10.619263 0.100318 30 6 0 -0.801633 10.940750 0.845895 31 6 0 -0.918368 10.458460 2.137999 32 1 0 4.028750 11.781466 6.042009 33 1 0 0.858202 12.485147 3.442088 34 1 0 0.938905 7.978475 5.313682 35 1 0 -2.220429 8.942557 4.126736 36 1 0 -2.753916 7.027416 8.941902 37 1 0 -1.006039 6.846919 10.484586 38 1 0 0.661377 5.844220 11.989705 39 1 0 3.167999 4.938849 8.615821 40 1 0 1.476357 5.924382 7.102365 41 1 0 1.956669 8.728659 2.413378 42 1 0 0.456203 10.978389 -0.913390 43 1 0 -1.590935 11.560736 0.437795 44 1 0 -0.943699 11.046106 4.885612 45 1 0 -0.221452 10.056448 6.167718 46 1 0 -0.473926 6.482394 3.610637 47 1 0 -2.250547 6.482290 3.596860 48 1 0 -1.354412 7.413686 2.384664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886438 0.000000 3 F 8.726430 5.419546 0.000000 4 O 4.656046 4.243226 4.784643 0.000000 5 N 5.459552 3.888342 5.519209 2.832998 0.000000 6 N 5.960146 5.195691 6.135346 3.098943 1.351925 7 N 7.649146 5.320004 5.424970 4.431775 2.190403 8 N 2.553792 5.242025 7.434828 2.780607 4.359888 9 N 9.350755 12.650823 13.168962 9.009445 10.095392 10 C 7.239738 5.846966 6.033114 4.034673 2.081782 11 C 6.608329 4.013544 5.061476 3.746328 1.345861 12 C 4.091742 3.024423 5.797200 2.419668 1.445401 13 C 4.033880 2.886151 4.877742 1.402122 2.487123 14 C 2.847317 2.997613 5.891637 2.439631 3.844846 15 C 3.720401 3.815138 5.636163 2.944710 5.042367 16 C 1.735118 4.209538 7.182093 2.950090 4.268564 17 C 1.718879 6.304900 9.546336 4.999035 5.921713 18 C 2.540449 6.319912 8.804304 4.095515 5.323806 19 C 8.194162 11.537950 12.271656 7.979241 9.101680 20 C 3.987053 7.603548 9.503051 4.766112 6.015240 21 C 4.706211 8.672690 10.838109 6.074565 6.981168 22 C 6.080262 9.898029 11.634336 6.957543 7.881577 23 C 6.762722 10.174978 11.228925 6.763101 7.935309 24 C 6.292408 9.285185 9.945509 5.617228 7.098205 25 C 4.975426 7.970414 9.011712 4.487545 6.090214 26 C 5.259642 2.375616 3.621335 2.354911 2.986444 27 C 6.427755 3.624194 2.346233 2.640920 3.600648 28 C 7.597034 4.077290 1.342262 4.025416 4.604519 29 C 7.835330 3.615371 2.349358 4.938396 5.082566 30 C 6.912099 2.342802 3.606433 4.791334 4.665579 31 C 5.588146 1.356026 4.063821 3.681327 3.656140 32 H 8.031816 6.921956 6.678396 4.766138 3.123132 33 H 6.782244 3.395176 4.818298 4.214625 2.134649 34 H 4.155570 4.786571 5.732837 0.972482 3.190487 35 H 2.843413 2.271467 6.225960 3.355772 4.121952 36 H 2.455863 7.214267 10.624898 6.061833 6.846686 37 H 4.433992 8.670273 11.353865 6.571958 7.222961 38 H 6.780591 10.751092 12.671875 7.974064 8.718188 39 H 7.115261 9.735218 9.797383 5.807191 7.434116 40 H 4.912878 7.366760 8.021935 3.651038 5.616023 41 H 6.573616 4.512092 2.588927 2.240885 3.710296 42 H 8.869792 4.502199 2.592351 5.981275 6.044434 43 H 7.347671 2.554065 4.505233 5.760736 5.401279 44 H 4.135010 2.330423 6.127830 3.358909 2.077029 45 H 3.528540 3.861675 6.737920 2.719147 2.041215 46 H 4.214395 4.655932 5.523073 2.601617 5.155416 47 H 3.473418 4.392229 6.613732 3.931064 5.953215 48 H 4.613690 3.484746 4.916296 3.335424 5.240009 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441907 6.403702 0.000000 9 N 9.104651 11.182999 7.626753 0.000000 10 C 1.319754 1.359458 5.723279 9.871258 0.000000 11 C 2.204435 1.319379 5.634086 11.260438 2.086134 12 C 2.432265 3.600478 3.344674 9.971385 3.469395 13 C 3.305763 4.368206 2.961324 9.982340 4.271653 14 C 4.623519 5.865014 2.476133 10.041740 5.719113 15 C 5.743382 6.869836 3.183125 10.375390 6.752352 16 C 4.730917 6.420705 1.301996 8.886630 5.989524 17 C 6.040629 8.046842 2.304972 7.760691 7.359100 18 C 5.239379 7.352387 1.379460 6.863598 6.542340 19 C 8.177918 10.315179 6.484465 1.159420 9.030636 20 C 5.602657 7.831912 2.463180 5.388916 6.823817 21 C 6.480144 8.736974 3.725848 4.831309 7.663597 22 C 7.191502 9.445691 4.870808 3.508377 8.264851 23 C 7.127288 9.330831 5.081007 2.595464 8.101691 24 C 6.334770 8.484140 4.247697 3.511227 7.305587 25 C 5.522324 7.695782 2.868432 4.834145 6.626625 26 C 4.020067 4.286171 4.427756 11.329758 4.613329 27 C 4.367158 4.326233 5.198899 11.513051 4.689769 28 C 5.435722 4.868537 6.550219 12.830394 5.513577 29 C 6.128888 5.347157 7.216627 13.909506 6.199141 30 C 5.887639 5.310874 6.686544 13.767540 6.141279 31 C 4.901455 4.801157 5.354354 12.542175 5.398332 32 H 2.098379 2.150395 6.350535 9.574809 1.080539 33 H 3.232474 2.146913 6.115725 12.202522 3.146021 34 H 3.212678 4.941448 1.960329 8.143979 4.318790 35 H 5.104887 6.114238 3.317388 10.935167 6.144802 36 H 6.909175 8.944459 3.347115 7.715653 8.216990 37 H 6.837661 9.056076 4.064110 5.635129 8.049720 38 H 8.006688 10.246918 5.828344 3.487890 9.050257 39 H 6.605375 8.632791 4.888555 3.493136 7.450664 40 H 5.142086 7.194584 2.523620 5.648771 6.215642 41 H 4.151521 4.379223 4.951118 10.715916 4.479060 42 H 7.066622 6.056308 8.291726 14.913582 7.010231 43 H 6.685200 5.999123 7.442731 14.673260 6.918195 44 H 3.256681 3.977599 4.043270 10.887955 4.123883 45 H 2.505027 4.191719 2.731832 9.124768 3.742356 46 H 5.631662 6.881623 3.003809 9.653004 6.620004 47 H 6.647490 7.870055 3.484790 10.568132 7.721693 48 H 6.080348 6.861192 4.186349 11.334183 6.941890 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336631 1.553672 0.000000 14 C 4.762019 2.550964 1.564251 0.000000 15 C 5.833518 3.921584 2.559087 1.535411 0.000000 16 C 5.437224 2.966183 2.521808 1.506226 2.487760 17 C 7.211964 4.770215 4.811723 3.916948 4.686616 18 C 6.651810 4.352386 4.260638 3.669833 4.361308 19 C 10.305216 8.899131 8.902513 8.914164 9.277601 20 C 7.349521 5.317542 5.267865 4.932935 5.495857 21 C 8.317135 6.335238 6.496789 6.138650 6.788367 22 C 9.185944 7.409344 7.560846 7.335600 7.902857 23 C 9.189446 7.607980 7.598952 7.531713 7.942812 24 C 8.321186 6.784942 6.581435 6.591859 6.877712 25 C 7.358485 5.597901 5.332424 5.232010 5.566992 26 C 3.216637 2.511579 1.526219 2.538021 3.006109 27 C 3.580968 3.564156 2.532109 3.629923 3.685459 28 C 4.220075 4.699085 3.806070 4.780675 4.691483 29 C 4.542616 5.060210 4.349725 5.134356 5.134189 30 C 4.255356 4.381190 3.848757 4.428258 4.667716 31 C 3.599615 3.107412 2.563105 3.124956 3.631339 32 H 3.129124 4.455196 5.201355 6.626732 7.606011 33 H 1.080602 2.859968 3.521817 4.816884 5.830556 34 H 4.312293 2.637347 1.925019 2.510559 3.102115 35 H 4.890799 2.755437 2.167090 1.092520 2.155597 36 H 8.137364 5.728418 5.870723 4.953823 5.686777 37 H 8.555234 6.479464 6.781950 6.302907 7.068886 38 H 10.013955 8.261067 8.516917 8.265692 8.884558 39 H 8.574134 7.251023 6.928493 7.068248 7.214735 40 H 6.824567 5.132247 4.629188 4.609157 4.786237 41 H 3.866284 3.800732 2.722470 3.871713 3.835248 42 H 5.366273 6.104466 5.432529 6.186603 6.103284 43 H 4.921766 5.064278 4.697786 5.102219 5.381302 44 H 2.748694 1.090822 2.189077 2.815707 4.233319 45 H 3.312151 1.090551 2.180852 2.756622 4.192754 46 H 5.999131 4.214100 2.776113 2.167619 1.091814 47 H 6.795988 4.718349 3.511372 2.173252 1.092585 48 H 5.799675 4.243671 2.823013 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736592 6.614950 5.704189 0.000000 20 C 3.596193 2.537573 1.474789 4.229501 0.000000 21 C 4.717048 3.035909 2.503717 3.720472 1.399704 22 C 5.972916 4.412314 3.775666 2.453976 2.420680 23 C 6.317340 5.203705 4.268157 1.436046 2.793457 24 C 5.537445 4.938047 3.764286 2.455227 2.420247 25 C 4.154597 3.755562 2.486372 3.722111 1.399243 26 C 3.866635 6.242937 5.753667 10.278352 6.758722 27 C 4.884780 7.246041 6.565724 10.526869 7.380039 28 C 6.140772 8.539150 7.919680 11.864987 8.761946 29 C 6.585643 8.989617 8.556579 12.904614 9.549834 30 C 5.872360 8.207761 7.956100 12.711717 9.085135 31 C 4.525011 6.841374 6.597617 11.465448 7.750617 32 H 6.780049 7.966937 7.062583 8.829084 7.132847 33 H 5.700980 7.616095 7.188867 11.217121 8.037738 34 H 2.481461 4.224673 3.204919 7.087603 3.796200 35 H 2.119682 4.264086 4.328120 9.794130 5.699115 36 H 3.490838 1.079674 2.207518 6.609672 2.938112 37 H 4.822423 2.754809 2.728490 4.585927 2.160049 38 H 6.860752 5.079425 4.649801 2.673081 3.404080 39 H 6.179344 5.874709 4.633345 2.675291 3.403527 40 H 3.775073 4.020373 2.684435 4.596281 2.149502 41 H 4.907957 7.152622 6.297678 9.772826 6.925313 42 H 7.651329 10.057697 9.634825 13.924549 10.622262 43 H 6.514098 8.762512 8.651962 13.599489 9.855865 44 H 3.363597 5.099477 4.955997 9.799523 6.064746 45 H 2.570053 3.919309 3.501434 8.039304 4.420404 46 H 2.772233 4.812531 4.206997 8.592344 5.106176 47 H 2.698703 4.503845 4.416054 9.461353 5.608307 48 H 3.440160 5.718016 5.414202 10.252362 6.540119 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012325 9.052153 9.014329 7.922946 6.718133 27 C 8.692140 9.598384 9.362295 8.159016 7.080257 28 C 10.075370 10.982272 10.724405 9.501505 8.446416 29 C 10.825148 11.831704 11.701246 10.534202 9.397804 30 C 10.295016 11.401553 11.433218 10.360133 9.134953 31 C 8.937174 10.067631 10.158366 9.135158 7.878181 32 H 7.880274 8.311984 8.045024 7.305328 6.819408 33 H 9.037173 9.991958 10.050065 9.160602 8.115543 34 H 5.110730 5.994691 5.835190 4.726586 3.549387 35 H 6.792857 8.061739 8.388446 7.536657 6.163748 36 H 2.942335 4.260801 5.270693 5.277376 4.277875 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147905 1.083961 2.155578 3.405553 3.871896 39 H 3.871037 3.405687 2.155060 1.084010 2.148114 40 H 3.393801 3.871540 3.392018 2.143660 1.083586 41 H 8.256297 9.047663 8.679528 7.423668 6.446605 42 H 11.903501 12.899105 12.741070 11.554618 10.439829 43 H 11.018202 12.176895 12.292379 11.266042 10.008235 44 H 7.000161 8.154220 8.478742 7.726794 6.501472 45 H 5.336895 6.428510 6.730410 6.030572 4.854793 46 H 6.465605 7.451422 7.321007 6.159104 4.928295 47 H 6.815401 7.970540 8.111125 7.135640 5.820575 48 H 7.845762 8.947507 8.940189 7.825669 6.543609 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393540 1.384112 32 H 5.588992 5.528981 6.322455 7.096273 7.144159 33 H 3.023811 3.480650 3.855741 3.864077 3.446801 34 H 3.197693 3.607135 4.991970 5.875994 5.636104 35 H 2.754824 4.036845 4.995659 5.051036 4.095079 36 H 7.296102 8.320879 9.608735 10.028321 9.201680 37 H 8.305307 9.125395 10.493545 11.128373 10.474044 38 H 10.022502 10.613277 11.997765 12.816799 12.340970 39 H 8.154265 8.206764 9.497251 10.623180 10.590210 40 H 5.914930 6.162794 7.507626 8.508320 8.336462 41 H 2.145052 1.081632 2.146789 3.402988 3.867632 42 H 3.906948 3.403543 2.146328 1.083171 2.163019 43 H 3.409395 3.869069 3.378801 2.163071 1.083478 44 H 2.742126 3.978642 4.912124 4.969507 4.043587 45 H 3.460851 4.470146 5.690300 6.118083 5.425901 46 H 3.332959 3.680893 4.777363 5.484301 5.256247 47 H 4.013241 4.746106 5.673308 5.998690 5.435534 48 H 2.670722 3.206764 3.962147 4.280330 3.887616 31 32 33 34 35 31 C 0.000000 32 H 6.439380 0.000000 33 H 2.994046 4.160185 0.000000 34 H 4.436749 4.953821 4.880519 0.000000 35 H 2.819290 7.126003 4.743064 3.509940 0.000000 36 H 7.838009 8.775815 8.548811 5.263593 5.209433 37 H 9.094857 8.332787 9.212045 5.639279 6.803580 38 H 10.992857 9.053462 10.826006 7.014367 8.929210 39 H 9.440692 7.361169 9.436593 5.011219 8.075687 40 H 7.137050 6.476457 7.538128 2.776246 5.624053 41 H 3.366583 5.174951 4.046737 3.163919 4.519899 42 H 3.386849 7.860382 4.626242 6.928846 6.059030 43 H 2.134960 7.939572 3.984794 6.557969 4.567210 44 H 2.809866 5.157835 2.720560 3.624610 2.575044 45 H 4.109250 4.588650 3.807005 2.528591 3.066312 46 H 4.263248 7.366534 6.151099 2.671088 3.060887 47 H 4.439921 8.572607 6.761846 3.919012 2.516861 48 H 3.085713 7.837864 5.633252 3.762637 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338275 0.000000 38 H 4.727926 2.459891 0.000000 39 H 6.287886 4.955361 4.299528 0.000000 40 H 4.742972 4.295669 4.955473 2.474567 0.000000 41 H 8.228332 8.801305 10.084830 7.368872 5.484639 42 H 11.092422 12.211513 13.888544 11.603264 9.530794 43 H 9.706871 11.113063 13.084269 11.548894 9.251662 44 H 5.990012 6.998969 8.950085 8.253430 6.082986 45 H 4.825402 5.436175 7.240013 6.608434 4.563999 46 H 5.823898 6.904143 8.479679 6.379500 4.038211 47 H 5.396297 7.008746 8.906531 7.545384 5.146809 48 H 6.716039 8.127196 9.938986 8.087295 5.699823 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950665 2.521033 0.000000 44 H 4.460340 5.965965 4.524028 0.000000 45 H 4.538976 7.172955 6.080327 1.773375 0.000000 46 H 3.519506 6.445613 6.091320 4.761692 4.401848 47 H 4.914007 6.919809 6.017091 4.919060 4.847798 48 H 3.562756 5.182914 4.587403 4.429210 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729494 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5788089608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5363582301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000019 -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 7.33D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3669 3572. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 3428 1986. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 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 0.000000420 0.000000173 0.000000218 2 9 0.000000527 0.000000882 0.000000554 3 9 -0.000000032 0.000000735 -0.000000204 4 8 0.000000096 0.000000049 0.000000470 5 7 0.000000565 0.000000300 0.000000329 6 7 0.000000551 -0.000000115 0.000000202 7 7 0.000000446 -0.000000433 0.000000819 8 7 0.000000799 -0.000000542 0.000000189 9 7 -0.000000312 -0.000001931 -0.000001268 10 6 0.000000538 -0.000000684 0.000000624 11 6 0.000000877 0.000000049 0.000000961 12 6 0.000000144 -0.000000567 0.000000342 13 6 0.000000037 -0.000000119 -0.000000316 14 6 -0.000000011 0.000000165 0.000000279 15 6 -0.000000167 0.000000929 -0.000000002 16 6 -0.000001275 0.000000737 -0.000000373 17 6 -0.000000143 0.000000150 -0.000000333 18 6 -0.000000223 -0.000000530 0.000000184 19 6 0.000000176 -0.000001857 -0.000000834 20 6 0.000000319 -0.000001078 -0.000000428 21 6 0.000000190 -0.000001039 -0.000000409 22 6 -0.000000153 -0.000001186 -0.000001068 23 6 -0.000000506 -0.000001423 -0.000001359 24 6 -0.000000663 -0.000000872 -0.000000819 25 6 -0.000000168 -0.000000680 -0.000000253 26 6 -0.000000251 0.000001010 0.000000275 27 6 -0.000000073 0.000000420 0.000000543 28 6 -0.000000233 0.000001009 0.000000344 29 6 0.000000011 0.000001423 0.000000199 30 6 -0.000000161 0.000000853 0.000001062 31 6 -0.000000117 0.000001101 0.000000607 32 1 0.000000631 -0.000000752 0.000000249 33 1 0.000000326 0.000000355 0.000000780 34 1 -0.000000160 0.000000234 -0.000000725 35 1 -0.000000237 0.000001124 0.000000330 36 1 0.000000089 -0.000000218 -0.000000090 37 1 0.000000083 -0.000000806 -0.000000223 38 1 0.000000100 -0.000001375 -0.000000543 39 1 -0.000000297 -0.000001268 -0.000001175 40 1 -0.000000228 -0.000000563 -0.000000705 41 1 -0.000000361 0.000000451 -0.000000112 42 1 -0.000000158 0.000001497 0.000000433 43 1 0.000000085 0.000001513 0.000000709 44 1 0.000000326 0.000000520 0.000000613 45 1 0.000000325 0.000000018 0.000000582 46 1 -0.000000548 0.000000575 -0.000000351 47 1 -0.000000692 0.000000738 -0.000000201 48 1 -0.000000489 0.000001028 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000948 RMS 0.000000153 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= -1.03D-10 DEPred=-1.60D-10 R= 6.41D-01 Trust test= 6.41D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00007 0.00144 0.00298 0.00385 0.00682 Eigenvalues --- 0.00704 0.00849 0.00929 0.01143 0.01331 Eigenvalues --- 0.01420 0.01560 0.01738 0.01764 0.01890 Eigenvalues --- 0.01949 0.01997 0.02027 0.02085 0.02102 Eigenvalues --- 0.02178 0.02215 0.02245 0.02321 0.02420 Eigenvalues --- 0.02448 0.02498 0.02578 0.02787 0.02968 Eigenvalues --- 0.03117 0.03240 0.03607 0.03675 0.04103 Eigenvalues --- 0.04489 0.04575 0.04657 0.05081 0.05179 Eigenvalues --- 0.05425 0.05748 0.06398 0.06617 0.06872 Eigenvalues --- 0.07324 0.07983 0.08531 0.08658 0.10470 Eigenvalues --- 0.10683 0.11758 0.12256 0.13016 0.13329 Eigenvalues --- 0.13717 0.14014 0.14058 0.14894 0.15082 Eigenvalues --- 0.15260 0.15453 0.15635 0.15918 0.16050 Eigenvalues --- 0.16695 0.17242 0.18558 0.18888 0.19457 Eigenvalues --- 0.19770 0.20379 0.20712 0.20908 0.21573 Eigenvalues --- 0.22019 0.22278 0.22344 0.22978 0.23027 Eigenvalues --- 0.23410 0.24146 0.24923 0.25704 0.26478 Eigenvalues --- 0.26999 0.28037 0.28916 0.29370 0.30021 Eigenvalues --- 0.31104 0.31670 0.32378 0.32627 0.32930 Eigenvalues --- 0.33560 0.34066 0.34241 0.34435 0.34762 Eigenvalues --- 0.35026 0.35371 0.35439 0.35570 0.35604 Eigenvalues --- 0.35728 0.35894 0.36336 0.36472 0.36603 Eigenvalues --- 0.36981 0.37354 0.37965 0.39039 0.39356 Eigenvalues --- 0.40159 0.41447 0.41974 0.42458 0.43470 Eigenvalues --- 0.44435 0.44946 0.45852 0.46181 0.46938 Eigenvalues --- 0.47569 0.49104 0.49329 0.49998 0.50880 Eigenvalues --- 0.51905 0.52631 0.53452 0.55374 0.57532 Eigenvalues --- 0.60883 0.63318 1.23305 Eigenvalue 1 is 6.92D-05 Eigenvector: D14 D15 D16 D63 D65 1 -0.33973 -0.32318 -0.30105 -0.24871 -0.22742 D67 D17 D18 A85 D10 1 -0.20739 -0.19119 -0.17464 -0.17016 0.15868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 228 227 226 225 224 RFO step: Lambda=-1.19329751D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.66097 0.05418 0.27969 0.00167 0.00349 Iteration 1 RMS(Cart)= 0.00014613 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 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 -0.00004 -0.00004 3.24818 R3 2.56252 0.00000 0.00000 -0.00001 -0.00001 2.56251 R4 2.53651 0.00000 0.00000 -0.00001 -0.00001 2.53650 R5 2.64963 0.00000 0.00000 -0.00002 -0.00002 2.64961 R6 1.83772 0.00000 0.00000 0.00001 0.00001 1.83773 R7 2.55477 0.00000 0.00000 0.00002 0.00002 2.55479 R8 2.54331 0.00000 0.00000 -0.00001 -0.00001 2.54330 R9 2.73141 0.00000 0.00000 -0.00001 -0.00001 2.73140 R10 2.49397 0.00000 0.00000 -0.00001 -0.00001 2.49396 R11 2.56900 0.00000 0.00000 -0.00002 -0.00002 2.56899 R12 2.49326 0.00000 0.00000 -0.00001 -0.00001 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46041 R14 2.60680 0.00000 0.00000 0.00002 0.00002 2.60682 R15 2.19099 0.00000 0.00000 -0.00001 -0.00001 2.19098 R16 2.04192 0.00000 0.00000 0.00001 0.00001 2.04193 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00002 0.00002 2.93603 R19 2.06136 0.00000 0.00000 0.00001 0.00001 2.06137 R20 2.06084 0.00000 0.00000 0.00004 0.00004 2.06088 R21 2.95601 0.00000 0.00000 -0.00001 -0.00001 2.95599 R22 2.88414 0.00000 0.00000 0.00001 0.00002 2.88415 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 -0.00002 -0.00002 2.84634 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04028 R31 2.78695 0.00000 0.00000 -0.00003 -0.00003 2.78692 R32 2.71373 0.00000 0.00000 0.00001 0.00001 2.71374 R33 2.64506 0.00000 0.00000 -0.00004 -0.00004 2.64502 R34 2.64419 0.00000 0.00000 -0.00002 -0.00002 2.64417 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00001 0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00001 0.00001 2.64307 R40 2.61952 0.00000 0.00000 -0.00002 -0.00002 2.61950 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63338 0.00000 0.00000 0.00001 0.00001 2.63340 R44 2.63562 0.00000 0.00000 -0.00002 -0.00002 2.63560 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 -0.00001 -0.00001 2.61771 R48 2.62742 0.00000 0.00000 -0.00002 -0.00002 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04689 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04747 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56241 A2 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0.00000 0.00124 D123 -0.00867 0.00000 0.00000 -0.00006 -0.00006 -0.00873 D124 -3.13969 0.00000 0.00000 -0.00005 -0.00005 -3.13974 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000733 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-7.540342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989191 7.926108 6.668457 2 9 0 -2.028055 10.802603 2.837364 3 9 0 2.390979 9.503396 -0.018441 4 8 0 1.075371 8.397823 4.446957 5 7 0 1.120114 11.156086 5.091824 6 7 0 2.129688 10.893540 5.951802 7 7 0 2.734123 12.507208 4.485763 8 7 0 -0.506290 7.357832 6.483806 9 7 0 3.780751 4.283839 11.991852 10 6 0 3.068968 11.728264 5.548415 11 6 0 1.502043 12.113137 4.226079 12 6 0 -0.106710 10.393173 5.136922 13 6 0 -0.065781 9.168227 4.182062 14 6 0 -1.361278 8.310710 4.364309 15 6 0 -1.360295 7.093231 3.428771 16 6 0 -1.492469 7.854159 5.793659 17 6 0 -2.205997 7.240375 8.036250 18 6 0 -0.887198 7.011798 7.763692 19 6 0 2.993655 4.748674 11.278650 20 6 0 0.112480 6.436661 8.682834 21 6 0 -0.104857 6.412722 10.065332 22 6 0 0.834216 5.857718 10.919690 23 6 0 2.016690 5.322948 10.396611 24 6 0 2.249506 5.351074 9.017759 25 6 0 1.301484 5.904919 8.171589 26 6 0 0.050732 9.656835 2.740863 27 6 0 1.176481 9.341504 1.982451 28 6 0 1.295267 9.822056 0.688326 29 6 0 0.326960 10.619265 0.100361 30 6 0 -0.801693 10.940736 0.845951 31 6 0 -0.918392 10.458471 2.138065 32 1 0 4.028680 11.781731 6.042044 33 1 0 0.858213 12.484873 3.441860 34 1 0 0.938959 7.978417 5.313686 35 1 0 -2.220342 8.942495 4.126703 36 1 0 -2.753932 7.027670 8.941908 37 1 0 -1.005924 6.847130 10.484630 38 1 0 0.661492 5.844415 11.989718 39 1 0 3.167778 4.938461 8.615764 40 1 0 1.476155 5.924098 7.102343 41 1 0 1.956697 8.728775 2.413450 42 1 0 0.456084 10.978325 -0.913374 43 1 0 -1.591052 11.560654 0.437863 44 1 0 -0.943739 11.046026 4.885775 45 1 0 -0.221362 10.056398 6.167837 46 1 0 -0.473790 6.482391 3.610537 47 1 0 -2.250418 6.482274 3.596613 48 1 0 -1.354168 7.413785 2.384576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886234 0.000000 3 F 8.726321 5.419541 0.000000 4 O 4.655990 4.243231 4.784652 0.000000 5 N 5.459389 3.888252 5.519175 2.832997 0.000000 6 N 5.960048 5.195653 6.135518 3.099152 1.351936 7 N 7.648984 5.319890 5.424803 4.431704 2.190402 8 N 2.553787 5.242018 7.434839 2.780645 4.359993 9 N 9.350763 12.650737 13.168993 9.009405 10.095403 10 C 7.239626 5.846904 6.033208 4.034783 2.081801 11 C 6.608148 4.013430 5.061315 3.746251 1.345857 12 C 4.091541 3.024428 5.797234 2.419667 1.445395 13 C 4.033776 2.886159 4.877728 1.402113 2.487087 14 C 2.847300 2.997613 5.891556 2.439606 3.844835 15 C 3.720558 3.815115 5.635976 2.944680 5.042318 16 C 1.735116 4.209495 7.182037 2.950081 4.268593 17 C 1.718860 6.304724 9.546282 4.999009 5.921610 18 C 2.540448 6.319847 8.804323 4.095544 5.323843 19 C 8.194170 11.537891 12.271710 7.979232 9.101754 20 C 3.987045 7.603476 9.503084 4.766127 6.015285 21 C 4.706217 8.672558 10.838078 6.074513 6.981106 22 C 6.080268 9.897902 11.634311 6.957482 7.881527 23 C 6.762723 10.174910 11.228960 6.763085 7.935372 24 C 6.292373 9.285148 9.945587 5.617250 7.098356 25 C 4.975390 7.970388 9.011805 4.487603 6.090370 26 C 5.259520 2.375594 3.621334 2.354943 2.986361 27 C 6.427661 3.624187 2.346228 2.640937 3.600567 28 C 7.596918 4.077291 1.342255 4.025432 4.604466 29 C 7.835167 3.615369 2.349351 4.938403 5.082517 30 C 6.911926 2.342813 3.606421 4.791349 4.665528 31 C 5.587980 1.356022 4.063819 3.681350 3.656072 32 H 8.031733 6.921899 6.678499 4.766252 3.123156 33 H 6.782020 3.394995 4.817911 4.214422 2.134630 34 H 4.155539 4.786582 5.732844 0.972486 3.190553 35 H 2.843358 2.271425 6.225843 3.355735 4.121904 36 H 2.455833 7.214047 10.624838 6.061804 6.846547 37 H 4.434041 8.670133 11.353819 6.571906 7.222847 38 H 6.780615 10.750947 12.671825 7.973984 8.718092 39 H 7.115217 9.735232 9.797527 5.807263 7.434376 40 H 4.912801 7.366772 8.022085 3.651167 5.616285 41 H 6.573520 4.512062 2.588963 2.240852 3.710175 42 H 8.869618 4.502206 2.592324 5.981276 6.044414 43 H 7.347450 2.554059 4.505230 5.760742 5.401245 44 H 4.134697 2.330447 6.127919 3.358920 2.077031 45 H 3.528404 3.861737 6.737965 2.719157 2.041244 46 H 4.214550 4.655938 5.522939 2.601611 5.155402 47 H 3.473711 4.392169 6.613498 3.931067 5.953207 48 H 4.613828 3.484713 4.916003 3.335327 5.239855 6 7 8 9 10 6 N 0.000000 7 N 2.262418 0.000000 8 N 4.442143 6.403789 0.000000 9 N 9.104743 11.183049 7.626711 0.000000 10 C 1.319748 1.359449 5.723470 9.871372 0.000000 11 C 2.204422 1.319374 5.634151 11.260446 2.086133 12 C 2.432256 3.600483 3.344706 9.971278 3.469398 13 C 3.305869 4.368122 2.961352 9.982278 4.271694 14 C 4.623633 5.864951 2.476136 10.041691 5.719167 15 C 5.743520 6.869690 3.183172 10.375423 6.752393 16 C 4.731053 6.420711 1.301996 8.886598 5.989620 17 C 6.040588 8.046755 2.304969 7.760737 7.359058 18 C 5.239510 7.352435 1.379470 6.863588 6.542458 19 C 8.178089 10.315305 6.484432 1.159417 9.030834 20 C 5.602806 7.831982 2.463159 5.388919 6.823963 21 C 6.480127 8.736941 3.725817 4.831311 7.663596 22 C 7.191499 9.445675 4.870766 3.508375 8.264867 23 C 7.127454 9.330939 5.080967 2.595467 8.101875 24 C 6.335090 8.484343 4.247635 3.511258 7.305917 25 C 5.522655 7.695972 2.868382 4.834157 6.626945 26 C 4.020153 4.286011 4.427789 11.329737 4.613342 27 C 4.367283 4.326025 5.198930 11.513049 4.689800 28 C 5.435855 4.868355 6.550237 12.830401 5.513629 29 C 6.128982 5.347010 7.216622 13.909488 6.199176 30 C 5.887694 5.310749 6.686545 13.767504 6.141285 31 C 4.901496 4.801028 5.354367 12.542134 5.398324 32 H 2.098380 2.150396 6.350747 9.574971 1.080544 33 H 3.232460 2.146921 6.115706 12.202481 3.146024 34 H 3.212938 4.941459 1.960370 8.143929 4.318958 35 H 5.104931 6.114149 3.317388 10.935116 6.144801 36 H 6.909082 8.944345 3.347113 7.715753 8.216906 37 H 6.837546 9.055984 4.064117 5.635107 8.049624 38 H 8.006603 10.246850 5.828311 3.487861 9.050194 39 H 6.605853 8.633127 4.888495 3.493170 7.451163 40 H 5.142587 7.194880 2.523543 5.648797 6.216116 41 H 4.151634 4.378975 4.951120 10.715896 4.479072 42 H 7.066738 6.056206 8.291707 14.913565 7.010299 43 H 6.685243 5.999050 7.442704 14.673205 6.918209 44 H 3.256626 3.977653 4.043246 10.887805 4.123876 45 H 2.504977 4.191745 2.731900 9.124609 3.742338 46 H 5.631860 6.881507 3.003853 9.653041 6.620098 47 H 6.647669 7.869947 3.484892 10.568261 7.721776 48 H 6.080382 6.860908 4.186373 11.334183 6.941811 11 12 13 14 15 11 C 0.000000 12 C 2.525074 0.000000 13 C 3.336541 1.553682 0.000000 14 C 4.761950 2.550986 1.564245 0.000000 15 C 5.833365 3.921592 2.559067 1.535411 0.000000 16 C 5.437215 2.966180 2.521797 1.506217 2.487806 17 C 7.211850 4.770037 4.811643 3.916927 4.686761 18 C 6.651830 4.352330 4.260632 3.669841 4.361422 19 C 10.305290 8.899071 8.902481 8.914127 9.277632 20 C 7.349553 5.317474 5.267844 4.932918 5.495938 21 C 8.317075 6.335079 6.496707 6.138617 6.788459 22 C 9.185896 7.409190 7.560761 7.335556 7.902927 23 C 9.189505 7.607913 7.598913 7.531670 7.942842 24 C 8.321321 6.784940 6.581427 6.591798 6.877686 25 C 7.358617 5.597914 5.332440 5.231970 5.566999 26 C 3.216457 2.511590 1.526227 2.537992 3.006041 27 C 3.580755 3.564165 2.532099 3.629877 3.685351 28 C 4.219894 4.699119 3.806065 4.780612 4.691325 29 C 4.542469 5.060251 4.349717 5.134280 5.134010 30 C 4.255231 4.381240 3.848765 4.428207 4.667579 31 C 3.599476 3.107448 2.563122 3.124930 3.631258 32 H 3.129129 4.455197 5.201398 6.626796 7.606069 33 H 1.080604 2.859986 3.521620 4.816710 5.830245 34 H 4.312293 2.637370 1.925026 2.510543 3.102101 35 H 4.890705 2.755440 2.167061 1.092520 2.155590 36 H 8.137219 5.728203 5.870628 4.953795 5.686933 37 H 8.555127 6.479274 6.781868 6.302910 7.069038 38 H 10.013865 8.260880 8.516815 8.265656 8.884649 39 H 8.574380 7.251103 6.928531 7.068188 7.214664 40 H 6.824791 5.132346 4.629253 4.609096 4.786173 41 H 3.866037 3.800680 2.722411 3.871639 3.835143 42 H 5.366173 6.104525 5.432519 6.186511 6.103066 43 H 4.921692 5.064330 4.697785 5.102148 5.381138 44 H 2.748777 1.090829 2.189098 2.815710 4.233317 45 H 3.312208 1.090572 2.180907 2.756728 4.192853 46 H 5.999009 4.214121 2.776117 2.167615 1.091813 47 H 6.795868 4.718387 3.511372 2.173271 1.092592 48 H 5.799395 4.243620 2.822935 2.173446 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432092 0.000000 18 C 2.226422 1.365930 0.000000 19 C 7.736568 6.614992 5.704181 0.000000 20 C 3.596178 2.537590 1.474775 4.229508 0.000000 21 C 4.717033 3.035947 2.503697 3.720481 1.399683 22 C 5.972892 4.412353 3.775644 2.453978 2.420662 23 C 6.317309 5.203740 4.268143 1.436052 2.793457 24 C 5.537385 4.938049 3.764253 2.455255 2.420238 25 C 4.154547 3.755553 2.486341 3.722120 1.399232 26 C 3.866610 6.242855 5.753673 10.278359 6.758724 27 C 4.884751 7.245991 6.565748 10.526896 7.380063 28 C 6.140726 8.539082 7.919691 11.865020 8.761965 29 C 6.585573 8.989500 8.556556 12.904622 9.549818 30 C 5.872303 8.207628 7.956068 12.711708 9.085105 31 C 4.524971 6.841246 6.597591 11.465434 7.750590 32 H 6.780162 7.966930 7.062732 8.829339 7.133033 33 H 5.700893 7.615942 7.188828 11.217138 8.037711 34 H 2.481462 4.224667 3.204954 7.087582 3.796213 35 H 2.119674 4.264033 4.328112 9.794093 5.699087 36 H 3.490823 1.079672 2.207519 6.609761 2.938151 37 H 4.822453 2.754883 2.728501 4.585916 2.160043 38 H 6.860741 5.079478 4.649786 2.673060 3.404064 39 H 6.179278 5.874700 4.633313 2.675314 3.403520 40 H 3.774986 4.020325 2.684383 4.596300 2.149483 41 H 4.907903 7.152569 6.297686 9.772834 6.925323 42 H 7.651246 10.057571 9.634792 13.924557 10.622240 43 H 6.514013 8.762332 8.651894 13.599459 9.855804 44 H 3.363535 5.099193 4.955865 9.799417 6.064610 45 H 2.570132 3.919149 3.501382 8.039197 4.420312 46 H 2.772269 4.812694 4.207123 8.592376 5.106271 47 H 2.698808 4.504117 4.416256 9.461467 5.608476 48 H 3.440189 5.718138 5.414291 10.252363 6.540174 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407969 1.399226 0.000000 24 C 2.787030 2.424268 1.398653 0.000000 25 C 2.412866 2.787943 2.408513 1.386180 0.000000 26 C 8.012261 9.052091 9.014325 7.922980 6.718187 27 C 8.692097 9.598341 9.362309 8.159073 7.080337 28 C 10.075324 10.982229 10.724422 9.501563 8.446492 29 C 10.825069 11.831633 11.701237 10.534230 9.397844 30 C 10.294925 11.401469 11.433195 10.360144 9.134976 31 C 8.937084 10.067546 10.158340 9.135166 7.878203 32 H 7.880306 8.312037 8.045262 7.305729 6.819786 33 H 9.037085 9.991882 10.050065 9.160646 8.115579 34 H 5.110684 5.994632 5.835165 4.726586 3.549426 35 H 6.792816 8.061690 8.388403 7.536596 6.163702 36 H 2.942421 4.260894 5.270775 5.277416 4.277892 37 H 1.084640 2.134087 3.386307 3.871398 3.400303 38 H 2.147911 1.083960 2.155568 3.405542 3.871868 39 H 3.871025 3.405675 2.155053 1.084008 2.148112 40 H 3.393768 3.871515 3.392015 2.143652 1.083588 41 H 8.256235 9.047600 8.679524 7.423712 6.446676 42 H 11.903419 12.899031 12.741058 11.554641 10.439861 43 H 11.018082 12.176785 12.292333 11.266027 10.008227 44 H 6.999931 8.154004 8.478624 7.726744 6.501429 45 H 5.336705 6.428317 6.730302 6.030532 4.854777 46 H 6.465706 7.451498 7.321039 6.159081 4.928313 47 H 6.815614 7.970727 8.111240 7.135667 5.820631 48 H 7.845822 8.947544 8.940190 7.825622 6.543598 26 27 28 29 30 26 C 0.000000 27 C 1.393533 0.000000 28 C 2.406049 1.385569 0.000000 29 C 2.823973 2.428297 1.385230 0.000000 30 C 2.442482 2.786099 2.381917 1.390362 0.000000 31 C 1.394699 2.379143 2.721590 2.393532 1.384110 32 H 5.589012 5.529017 6.322512 7.096312 7.144169 33 H 3.023446 3.480221 3.855329 3.863721 3.446504 34 H 3.197727 3.607153 4.991985 5.876001 5.636121 35 H 2.754744 4.036760 4.995555 5.050915 4.094981 36 H 7.295999 8.320818 9.608653 10.028181 9.201513 37 H 8.305234 9.125341 10.493486 11.128281 10.473942 38 H 10.022420 10.613210 11.997698 12.816704 12.340865 39 H 8.154354 8.206881 9.497372 10.623270 10.590279 40 H 5.915037 6.162934 7.507757 8.508408 8.336528 41 H 2.145040 1.081634 2.146813 3.402995 3.867627 42 H 3.906929 3.403522 2.146306 1.083169 2.163016 43 H 3.409367 3.869059 3.378800 2.163075 1.083477 44 H 2.742166 3.978695 4.912212 4.969607 4.043692 45 H 3.460901 4.470178 5.690353 6.118149 5.425985 46 H 3.332949 3.680840 4.777263 5.484183 5.256167 47 H 4.013158 4.745983 5.673109 5.998446 5.435332 48 H 2.670572 3.206554 3.961885 4.280062 3.887413 31 32 33 34 35 31 C 0.000000 32 H 6.439377 0.000000 33 H 2.993746 4.160195 0.000000 34 H 4.436777 4.953996 4.880410 0.000000 35 H 2.819209 7.126013 4.742885 3.509923 0.000000 36 H 7.837849 8.775769 8.548636 5.263588 5.209364 37 H 9.094756 8.332713 9.211937 5.639242 6.803573 38 H 10.992752 9.053425 10.825907 7.014296 8.929169 39 H 9.440756 7.361761 9.436721 5.011256 8.075630 40 H 7.137117 6.476996 7.538220 2.776346 5.623988 41 H 3.366574 5.174973 4.046303 3.163890 4.519797 42 H 3.386845 7.860454 4.625955 6.928846 6.058898 43 H 2.134940 7.939591 3.984605 6.557975 4.567089 44 H 2.809942 5.157825 2.720699 3.624622 2.575024 45 H 4.109327 4.588622 3.807089 2.528621 3.066419 46 H 4.263220 7.366645 6.150811 2.671080 3.060879 47 H 4.439797 8.572715 6.761563 3.919044 2.516861 48 H 3.085576 7.837797 5.632798 3.762569 2.474312 36 37 38 39 40 36 H 0.000000 37 H 2.338401 0.000000 38 H 4.728039 2.459878 0.000000 39 H 6.287910 4.955348 4.299510 0.000000 40 H 4.742943 4.295646 4.955447 2.474573 0.000000 41 H 8.228277 8.801231 10.084741 7.368982 5.484784 42 H 11.092270 12.211419 13.888449 11.603349 9.530870 43 H 9.706648 11.112930 13.084139 11.548938 9.251692 44 H 5.989674 6.998698 8.949833 8.253468 6.083026 45 H 4.825202 5.435959 7.239788 6.608471 4.564073 46 H 5.824079 6.904301 8.479773 6.379423 4.038154 47 H 5.396588 7.009042 8.906755 7.545335 5.146751 48 H 6.716177 8.127315 9.939042 8.087208 5.699756 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950657 2.521054 0.000000 44 H 4.460333 5.966089 4.524133 0.000000 45 H 4.538936 7.173035 6.080414 1.773379 0.000000 46 H 3.519450 6.445452 6.091213 4.761706 4.401934 47 H 4.913905 6.919510 6.016844 4.919063 4.847951 48 H 3.562563 5.182608 4.587191 4.429178 4.751812 46 47 48 46 H 0.000000 47 H 1.776682 0.000000 48 H 1.773567 1.772008 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327660 0.0729491 0.0654675 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5879227553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5454713989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000049 0.000044 -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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2957 903. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3112 1487. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714748 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004593 -0.000000663 -0.000007394 2 9 -0.000003516 0.000002679 -0.000001936 3 9 0.000004255 0.000001092 -0.000003177 4 8 0.000008028 -0.000000595 0.000001722 5 7 0.000014402 0.000012396 0.000029759 6 7 -0.000004868 -0.000013886 -0.000000910 7 7 -0.000001117 0.000019284 0.000002573 8 7 -0.000001199 -0.000005575 0.000000986 9 7 0.000002163 -0.000009884 0.000002857 10 6 0.000004451 -0.000010696 -0.000004653 11 6 -0.000002283 -0.000013127 -0.000017008 12 6 -0.000009550 -0.000001620 0.000001582 13 6 -0.000010446 0.000005696 0.000005055 14 6 -0.000004306 0.000004102 -0.000006361 15 6 -0.000003090 -0.000002384 0.000003565 16 6 -0.000000106 0.000005966 0.000004273 17 6 0.000005005 -0.000005068 0.000008336 18 6 -0.000004022 0.000011355 -0.000014807 19 6 -0.000002877 0.000011516 -0.000009450 20 6 -0.000002795 -0.000001328 -0.000006077 21 6 -0.000002144 -0.000000307 0.000018490 22 6 0.000005460 -0.000006932 0.000000179 23 6 -0.000005844 -0.000001596 -0.000000806 24 6 0.000005595 -0.000007814 0.000010449 25 6 0.000003167 -0.000005076 -0.000014488 26 6 0.000016912 -0.000008948 0.000003008 27 6 -0.000006143 0.000001476 0.000006117 28 6 0.000000840 -0.000003915 0.000008601 29 6 0.000002571 0.000001071 -0.000008829 30 6 -0.000010746 0.000002880 0.000004455 31 6 0.000001176 0.000000411 0.000005630 32 1 -0.000003868 0.000002463 0.000001700 33 1 0.000003035 0.000003151 0.000001391 34 1 -0.000001538 0.000002976 -0.000005043 35 1 -0.000001932 -0.000000812 0.000001739 36 1 0.000000613 -0.000000537 0.000003013 37 1 -0.000001956 0.000000441 -0.000002083 38 1 -0.000001611 -0.000000062 0.000000202 39 1 0.000001729 0.000000837 -0.000003390 40 1 0.000001067 -0.000000189 0.000001165 41 1 -0.000000039 0.000000482 -0.000004126 42 1 -0.000001056 0.000004394 -0.000000582 43 1 0.000001418 0.000003880 -0.000001630 44 1 0.000002597 -0.000002942 -0.000000794 45 1 0.000005987 0.000002270 -0.000014180 46 1 -0.000000205 -0.000000948 0.000000025 47 1 0.000003299 0.000004045 0.000000056 48 1 -0.000001920 0.000000040 0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029759 RMS 0.000006551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016356 RMS 0.000003564 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= 1.14D-08 DEPred=-7.54D-11 R=-1.52D+02 Trust test=-1.52D+02 RLast= 9.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00027 0.00159 0.00281 0.00355 0.00493 Eigenvalues --- 0.00716 0.00833 0.00885 0.01114 0.01318 Eigenvalues --- 0.01456 0.01612 0.01638 0.01764 0.01869 Eigenvalues --- 0.01920 0.01984 0.02020 0.02091 0.02103 Eigenvalues --- 0.02144 0.02196 0.02259 0.02317 0.02356 Eigenvalues --- 0.02418 0.02470 0.02574 0.02750 0.02949 Eigenvalues --- 0.03052 0.03379 0.03530 0.03601 0.03885 Eigenvalues --- 0.04524 0.04536 0.04981 0.05048 0.05254 Eigenvalues --- 0.05439 0.05571 0.06291 0.06384 0.06682 Eigenvalues --- 0.07394 0.07936 0.08059 0.08572 0.10371 Eigenvalues --- 0.11209 0.12019 0.12508 0.13024 0.13223 Eigenvalues --- 0.13608 0.13789 0.14081 0.14694 0.14931 Eigenvalues --- 0.15216 0.15467 0.15691 0.15930 0.16023 Eigenvalues --- 0.16540 0.16912 0.18071 0.18854 0.19425 Eigenvalues --- 0.19726 0.20390 0.20621 0.20821 0.21294 Eigenvalues --- 0.21497 0.21919 0.22337 0.22645 0.22986 Eigenvalues --- 0.23731 0.24022 0.24607 0.25273 0.25846 Eigenvalues --- 0.26949 0.27243 0.28436 0.29426 0.29617 Eigenvalues --- 0.30500 0.31319 0.31787 0.32696 0.32839 Eigenvalues --- 0.33260 0.33771 0.34258 0.34382 0.34959 Eigenvalues --- 0.35014 0.35227 0.35413 0.35501 0.35578 Eigenvalues --- 0.35606 0.35822 0.35962 0.36424 0.36569 Eigenvalues --- 0.36737 0.37117 0.37366 0.38687 0.39019 Eigenvalues --- 0.40315 0.41750 0.42193 0.42817 0.42990 Eigenvalues --- 0.44026 0.44603 0.45766 0.46062 0.46713 Eigenvalues --- 0.47394 0.48873 0.49456 0.49732 0.50359 Eigenvalues --- 0.51807 0.52595 0.52854 0.54032 0.56915 Eigenvalues --- 0.59914 0.63301 1.23038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 229 228 227 226 225 RFO step: Lambda=-6.91989930D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00489 0.46259 0.19039 0.33605 0.00608 Iteration 1 RMS(Cart)= 0.00013910 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 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24818 0.00001 0.00004 0.00000 0.00003 3.24821 R3 2.56251 0.00000 0.00001 0.00000 0.00001 2.56252 R4 2.53650 0.00001 0.00001 0.00000 0.00001 2.53651 R5 2.64961 0.00000 0.00002 0.00000 0.00002 2.64963 R6 1.83773 -0.00001 -0.00001 0.00000 -0.00001 1.83772 R7 2.55479 -0.00001 -0.00002 0.00000 -0.00002 2.55477 R8 2.54330 0.00001 0.00001 0.00000 0.00001 2.54331 R9 2.73140 0.00001 0.00001 0.00000 0.00001 2.73141 R10 2.49396 0.00000 0.00001 0.00000 0.00001 2.49397 R11 2.56899 0.00001 0.00002 0.00000 0.00002 2.56900 R12 2.49326 0.00000 0.00001 0.00000 0.00001 2.49326 R13 2.46041 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60682 -0.00001 -0.00002 0.00000 -0.00002 2.60680 R15 2.19098 0.00001 0.00001 0.00000 0.00001 2.19099 R16 2.04193 0.00000 -0.00001 0.00000 -0.00001 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93603 -0.00001 -0.00002 0.00000 -0.00002 2.93602 R19 2.06137 0.00000 -0.00001 0.00000 -0.00001 2.06136 R20 2.06088 -0.00002 -0.00004 0.00000 -0.00004 2.06084 R21 2.95599 0.00001 0.00001 0.00000 0.00001 2.95601 R22 2.88415 0.00000 -0.00001 0.00000 -0.00002 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84634 0.00000 0.00002 0.00000 0.00002 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06470 0.00000 -0.00001 0.00000 -0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 -0.00001 2.58123 R30 2.04028 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78692 0.00001 0.00003 0.00000 0.00002 2.78694 R32 2.71374 -0.00001 -0.00001 0.00000 -0.00001 2.71373 R33 2.64502 0.00002 0.00004 0.00000 0.00004 2.64506 R34 2.64417 0.00001 0.00002 0.00000 0.00002 2.64418 R35 2.61836 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 -0.00001 0.00000 -0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64307 0.00000 -0.00001 0.00000 -0.00001 2.64306 R40 2.61950 0.00001 0.00002 0.00000 0.00002 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63340 0.00000 -0.00001 0.00000 -0.00001 2.63338 R44 2.63560 0.00001 0.00002 0.00000 0.00002 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00001 0.00001 0.00000 0.00001 2.61772 R48 2.62740 0.00001 0.00002 0.00000 0.00002 2.62742 R49 2.04689 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 -0.00001 1.56240 A2 1.86626 0.00000 -0.00002 0.00000 -0.00002 1.86624 A3 1.91279 0.00001 0.00002 0.00000 0.00002 1.91281 A4 2.10771 0.00000 0.00002 0.00000 0.00002 2.10773 A5 2.26046 -0.00001 -0.00005 0.00000 -0.00005 2.26041 A6 1.78669 -0.00001 -0.00002 0.00000 -0.00002 1.78667 A7 1.78516 -0.00001 -0.00001 0.00000 -0.00001 1.78515 A8 1.95873 0.00000 0.00000 0.00000 -0.00001 1.95873 A9 2.01089 0.00001 0.00001 0.00000 0.00001 2.01090 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15018 0.00000 -0.00001 0.00000 -0.00001 2.15017 A12 1.92921 0.00000 -0.00001 0.00000 -0.00001 1.92920 A13 2.14407 0.00000 0.00003 0.00000 0.00003 2.14409 A14 2.20990 0.00000 -0.00002 0.00000 -0.00002 2.20988 A15 1.95477 0.00001 0.00005 0.00000 0.00005 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85638 -0.00001 -0.00003 0.00000 -0.00003 1.85636 A18 1.92898 0.00000 -0.00001 0.00001 -0.00001 1.92898 A19 1.91799 -0.00001 -0.00004 -0.00001 -0.00005 1.91795 A20 1.89841 0.00000 0.00003 0.00001 0.00003 1.89845 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91616 A22 1.92925 0.00000 0.00001 0.00000 0.00002 1.92926 A23 1.86729 0.00000 -0.00004 0.00000 -0.00004 1.86726 A24 1.91642 0.00000 -0.00002 0.00000 -0.00002 1.91640 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92703 0.00000 0.00004 0.00000 0.00004 1.92706 A27 1.94246 0.00001 0.00002 0.00000 0.00002 1.94248 A28 1.92715 0.00000 0.00000 -0.00001 -0.00001 1.92715 A29 1.88480 0.00000 0.00003 0.00000 0.00003 1.88483 A30 1.91550 -0.00001 -0.00006 0.00000 -0.00006 1.91545 A31 1.90342 0.00000 0.00001 0.00000 0.00001 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92759 0.00000 -0.00002 0.00000 -0.00002 1.92757 A35 1.92813 0.00000 0.00001 0.00000 0.00001 1.92814 A36 1.89977 0.00000 -0.00001 0.00000 0.00000 1.89976 A37 1.89524 0.00000 0.00001 0.00000 0.00001 1.89525 A38 1.89180 0.00000 -0.00001 0.00000 -0.00001 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14243 0.00000 0.00001 0.00000 0.00001 2.14244 A41 2.15627 0.00000 -0.00002 0.00000 -0.00002 2.15625 A42 1.92613 0.00000 -0.00002 0.00000 -0.00001 1.92611 A43 2.11164 0.00000 0.00002 0.00000 0.00002 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99298 0.00000 0.00002 0.00000 0.00002 1.99300 A46 2.08163 0.00001 0.00002 0.00000 0.00002 2.08165 A47 2.20851 -0.00001 -0.00004 0.00000 -0.00004 2.20847 A48 2.11415 0.00000 -0.00001 0.00000 -0.00002 2.11413 A49 2.09035 0.00001 0.00001 0.00000 0.00001 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09900 0.00000 -0.00002 0.00000 -0.00002 2.09897 A53 2.07728 0.00000 0.00002 0.00000 0.00002 2.07730 A54 2.08902 0.00000 -0.00001 0.00000 -0.00001 2.08902 A55 2.10088 0.00000 -0.00001 0.00000 -0.00001 2.10086 A56 2.09324 0.00000 0.00002 0.00000 0.00002 2.09326 A57 2.09226 0.00000 0.00001 0.00000 0.00001 2.09227 A58 2.09476 -0.00001 -0.00003 0.00000 -0.00003 2.09473 A59 2.09616 0.00001 0.00002 0.00000 0.00002 2.09618 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09318 0.00000 0.00002 0.00000 0.00002 2.09319 A62 2.10024 0.00000 -0.00002 0.00000 -0.00002 2.10022 A63 2.10593 0.00000 -0.00002 0.00000 -0.00002 2.10591 A64 2.08379 0.00000 0.00002 0.00000 0.00002 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09803 0.00000 0.00003 0.00000 0.00003 2.09806 A67 2.14015 0.00000 -0.00003 0.00000 -0.00003 2.14013 A68 2.04449 0.00000 -0.00001 0.00000 -0.00001 2.04448 A69 2.09335 0.00000 0.00001 0.00000 0.00000 2.09335 A70 2.08753 0.00000 0.00003 0.00000 0.00004 2.08756 A71 2.10227 0.00000 -0.00004 0.00000 -0.00004 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 -0.00001 0.00000 -0.00001 2.07574 A74 2.13662 0.00000 0.00001 0.00000 0.00001 2.13663 A75 2.06337 0.00000 -0.00001 0.00000 -0.00001 2.06336 A76 2.09982 0.00000 0.00002 0.00000 0.00003 2.09984 A77 2.12000 0.00000 -0.00001 0.00000 -0.00001 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11966 0.00000 -0.00002 0.00000 -0.00002 2.11964 A80 2.08236 0.00000 0.00003 0.00000 0.00003 2.08239 A81 2.08472 0.00000 0.00001 0.00000 0.00001 2.08474 A82 2.05104 -0.00001 -0.00002 0.00000 -0.00002 2.05102 A83 2.14738 0.00000 0.00001 0.00000 0.00001 2.14739 A84 3.14024 0.00000 0.00001 0.00000 0.00000 3.14025 A85 3.14342 0.00001 0.00016 -0.00001 0.00015 3.14358 D1 -0.00055 0.00000 0.00004 0.00001 0.00005 -0.00050 D2 3.12904 0.00000 -0.00011 0.00000 -0.00010 3.12894 D3 0.00837 0.00000 -0.00002 0.00000 -0.00003 0.00835 D4 -3.11068 0.00000 -0.00004 0.00000 -0.00004 -3.11072 D5 1.21923 0.00000 -0.00002 0.00001 -0.00001 1.21922 D6 -0.89756 0.00000 0.00000 0.00001 0.00001 -0.89755 D7 -2.99642 0.00000 -0.00003 0.00001 -0.00003 -2.99644 D8 0.00632 0.00000 0.00009 0.00000 0.00009 0.00641 D9 3.08285 0.00000 -0.00002 -0.00001 -0.00003 3.08282 D10 -0.00794 -0.00001 -0.00015 0.00000 -0.00014 -0.00808 D11 3.13787 0.00000 0.00001 0.00000 0.00001 3.13788 D12 -3.07705 -0.00001 -0.00002 0.00001 -0.00001 -3.07706 D13 0.06876 0.00000 0.00013 0.00001 0.00014 0.06890 D14 -1.60413 0.00000 0.00030 0.00001 0.00031 -1.60381 D15 2.53703 0.00000 0.00029 0.00000 0.00029 2.53732 D16 0.49155 0.00000 0.00027 0.00000 0.00027 0.49181 D17 1.45799 0.00000 0.00017 0.00001 0.00017 1.45816 D18 -0.68404 0.00000 0.00015 0.00000 0.00015 -0.68390 D19 -2.72953 0.00000 0.00013 -0.00001 0.00012 -2.72940 D20 -0.00291 0.00000 -0.00001 0.00000 -0.00001 -0.00292 D21 3.13199 -0.00001 -0.00014 0.00000 -0.00014 3.13185 D22 -0.00162 -0.00001 -0.00008 0.00000 -0.00007 -0.00170 D23 -3.13641 0.00000 0.00006 0.00000 0.00007 -3.13634 D24 0.00565 0.00001 0.00013 0.00000 0.00013 0.00578 D25 -3.14035 0.00000 -0.00003 0.00000 -0.00003 -3.14038 D26 -0.00746 0.00000 -0.00006 0.00000 -0.00006 -0.00752 D27 -3.13694 0.00000 0.00010 0.00000 0.00010 -3.13685 D28 0.01432 0.00000 0.00004 0.00000 0.00004 0.01436 D29 -3.13851 0.00000 -0.00001 0.00000 -0.00001 -3.13852 D30 0.92980 0.00000 -0.00010 -0.00001 -0.00011 0.92969 D31 3.05428 0.00000 -0.00010 -0.00001 -0.00011 3.05417 D32 -1.11300 0.00000 -0.00006 -0.00001 -0.00007 -1.11308 D33 3.05828 0.00000 -0.00008 -0.00001 -0.00009 3.05819 D34 -1.10042 0.00000 -0.00008 -0.00001 -0.00008 -1.10051 D35 1.01548 0.00000 -0.00004 -0.00001 -0.00005 1.01543 D36 -1.12952 0.00000 -0.00008 0.00000 -0.00008 -1.12960 D37 0.99496 0.00000 -0.00007 0.00000 -0.00007 0.99488 D38 3.11086 0.00000 -0.00004 0.00000 -0.00004 3.11082 D39 -1.03091 0.00000 0.00002 0.00000 0.00002 -1.03089 D40 1.10095 0.00000 -0.00004 0.00000 -0.00004 1.10091 D41 -3.11960 0.00000 -0.00002 -0.00001 -0.00002 -3.11963 D42 3.13564 0.00000 0.00003 0.00000 0.00002 3.13567 D43 -1.01568 0.00000 -0.00004 0.00000 -0.00004 -1.01572 D44 1.04695 0.00000 -0.00002 -0.00001 -0.00002 1.04693 D45 1.03179 0.00000 0.00001 0.00000 0.00001 1.03180 D46 -3.11953 0.00000 -0.00005 0.00000 -0.00005 -3.11958 D47 -1.05690 0.00000 -0.00003 -0.00001 -0.00004 -1.05693 D48 -0.03447 0.00000 -0.00001 0.00000 -0.00001 -0.03448 D49 -3.14062 0.00000 0.00003 0.00001 0.00004 -3.14059 D50 2.03899 0.00000 -0.00003 0.00000 -0.00003 2.03896 D51 -1.06717 0.00000 0.00002 0.00001 0.00002 -1.06715 D52 -2.13475 0.00000 -0.00003 0.00000 -0.00003 -2.13478 D53 1.04229 0.00000 0.00001 0.00001 0.00002 1.04231 D54 1.00286 0.00000 -0.00007 0.00000 -0.00007 1.00280 D55 3.10071 0.00000 -0.00009 0.00001 -0.00008 3.10063 D56 -1.08970 0.00000 -0.00010 0.00000 -0.00009 -1.08979 D57 -1.13573 0.00000 -0.00004 0.00001 -0.00003 -1.13576 D58 0.96212 0.00000 -0.00006 0.00001 -0.00005 0.96207 D59 3.05490 0.00000 -0.00007 0.00001 -0.00006 3.05484 D60 3.08046 0.00000 -0.00002 0.00001 -0.00001 3.08045 D61 -1.10488 0.00000 -0.00003 0.00001 -0.00002 -1.10490 D62 0.98790 0.00000 -0.00004 0.00001 -0.00003 0.98786 D63 2.36403 0.00000 0.00022 -0.00001 0.00021 2.36424 D64 -0.79075 0.00000 0.00006 -0.00001 0.00004 -0.79071 D65 -1.77151 0.00000 0.00021 -0.00001 0.00019 -1.77132 D66 1.35690 0.00000 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0.00003 0.00001 0.00003 0.00085 D104 3.13314 0.00000 0.00002 0.00000 0.00002 3.13317 D105 -0.02547 0.00000 -0.00007 -0.00001 -0.00008 -0.02555 D106 3.10535 0.00000 -0.00006 -0.00001 -0.00007 3.10528 D107 -3.13265 0.00000 -0.00003 0.00000 -0.00003 -3.13268 D108 -0.00183 0.00000 -0.00002 0.00000 -0.00002 -0.00185 D109 3.14052 0.00000 -0.00004 0.00000 -0.00004 3.14048 D110 0.00074 0.00000 -0.00001 0.00000 -0.00001 0.00073 D111 0.00828 0.00000 -0.00003 0.00000 -0.00003 0.00824 D112 -3.13150 0.00000 -0.00001 0.00000 -0.00001 -3.13151 D113 -3.14112 0.00000 0.00002 0.00000 0.00001 -3.14111 D114 -0.00084 0.00000 -0.00002 0.00000 -0.00002 -0.00087 D115 -0.00135 0.00000 -0.00001 -0.00001 -0.00001 -0.00137 D116 3.13893 0.00000 -0.00005 0.00000 -0.00005 3.13888 D117 0.00037 0.00000 0.00001 0.00001 0.00002 0.00039 D118 3.14134 0.00000 -0.00004 0.00001 -0.00003 3.14131 D119 -3.13989 0.00000 0.00006 0.00000 0.00006 -3.13983 D120 0.00108 0.00000 0.00001 0.00000 0.00001 0.00108 D121 3.13225 0.00000 0.00001 -0.00001 0.00000 3.13225 D122 0.00124 0.00000 0.00000 -0.00001 0.00000 0.00123 D123 -0.00873 0.00000 0.00006 0.00000 0.00005 -0.00868 D124 -3.13974 0.00000 0.00005 0.00000 0.00005 -3.13970 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000639 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-1.142519D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989267 7.925973 6.668478 2 9 0 -2.028061 10.802592 2.837244 3 9 0 2.391068 9.503365 -0.018417 4 8 0 1.075309 8.397821 4.446936 5 7 0 1.120119 11.156074 5.091851 6 7 0 2.129735 10.893284 5.951690 7 7 0 2.734143 12.507237 4.485923 8 7 0 -0.506302 7.357945 6.483816 9 7 0 3.780764 4.283822 11.991818 10 6 0 3.069027 11.728049 5.548394 11 6 0 1.502053 12.113211 4.226199 12 6 0 -0.106748 10.393213 5.136827 13 6 0 -0.065841 9.168236 4.182020 14 6 0 -1.361369 8.310767 4.364328 15 6 0 -1.360447 7.093216 3.428886 16 6 0 -1.492519 7.854247 5.793701 17 6 0 -2.206000 7.240252 8.036257 18 6 0 -0.887183 7.011825 7.763675 19 6 0 2.993713 4.748770 11.278636 20 6 0 0.112513 6.436677 8.682810 21 6 0 -0.104883 6.412639 10.065319 22 6 0 0.834190 5.857643 10.919679 23 6 0 2.016731 5.323021 10.396610 24 6 0 2.249623 5.351252 9.017778 25 6 0 1.301586 5.905053 8.171577 26 6 0 0.050726 9.656776 2.740812 27 6 0 1.176476 9.341424 1.982421 28 6 0 1.295320 9.822014 0.688313 29 6 0 0.327062 10.619277 0.100328 30 6 0 -0.801620 10.940747 0.845893 31 6 0 -0.918367 10.458449 2.137993 32 1 0 4.028732 11.781454 6.042032 33 1 0 0.858193 12.485148 3.442101 34 1 0 0.938885 7.978467 5.313684 35 1 0 -2.220440 8.942547 4.126733 36 1 0 -2.753900 7.027458 8.941918 37 1 0 -1.006005 6.846970 10.484585 38 1 0 0.661414 5.844274 11.989698 39 1 0 3.167976 4.938799 8.615798 40 1 0 1.476330 5.924332 7.102347 41 1 0 1.956675 8.728655 2.413388 42 1 0 0.456237 10.978413 -0.913375 43 1 0 -1.590922 11.560728 0.437787 44 1 0 -0.943714 11.046104 4.885599 45 1 0 -0.221476 10.056442 6.167713 46 1 0 -0.473932 6.482385 3.610640 47 1 0 -2.250554 6.482282 3.596855 48 1 0 -1.354413 7.413678 2.384662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886431 0.000000 3 F 8.726438 5.419547 0.000000 4 O 4.656035 4.243224 4.784645 0.000000 5 N 5.459520 3.888347 5.519202 2.832999 0.000000 6 N 5.960109 5.195697 6.135335 3.098940 1.351926 7 N 7.649113 5.320013 5.424945 4.431766 2.190402 8 N 2.553795 5.242026 7.434824 2.780596 4.359885 9 N 9.350750 12.650812 13.168926 9.009423 10.095366 10 C 7.239702 5.846974 6.033094 4.034667 2.081785 11 C 6.608301 4.013555 5.061463 3.746327 1.345860 12 C 4.091716 3.024420 5.797193 2.419670 1.445400 13 C 4.033870 2.886148 4.877743 1.402122 2.487125 14 C 2.847319 2.997609 5.891648 2.439631 3.844846 15 C 3.720416 3.815131 5.636184 2.944712 5.042368 16 C 1.735117 4.209535 7.182099 2.950083 4.268551 17 C 1.718878 6.304893 9.546333 4.999018 5.921677 18 C 2.540449 6.319909 8.804297 4.095499 5.323787 19 C 8.194158 11.537941 12.271624 7.979221 9.101660 20 C 3.987051 7.603547 9.503038 4.766097 6.015227 21 C 4.706206 8.672680 10.838085 6.074539 6.981131 22 C 6.080257 9.898018 11.634306 6.957516 7.881542 23 C 6.762718 10.174973 11.228900 6.763083 7.935294 24 C 6.292405 9.285187 9.945494 5.617222 7.098213 25 C 4.975424 7.970417 9.011704 4.487542 6.090227 26 C 5.259638 2.375615 3.621336 2.354910 2.986450 27 C 6.427755 3.624195 2.346234 2.640919 3.600650 28 C 7.597040 4.077291 1.342262 4.025417 4.604514 29 C 7.835337 3.615372 2.349358 4.938395 5.082557 30 C 6.912102 2.342802 3.606433 4.791331 4.665577 31 C 5.588144 1.356026 4.063822 3.681325 3.656143 32 H 8.031779 6.921963 6.678373 4.766131 3.123135 33 H 6.782222 3.395189 4.818289 4.214627 2.134647 34 H 4.155550 4.786566 5.732839 0.972481 3.190492 35 H 2.843410 2.271467 6.225977 3.355775 4.121952 36 H 2.455862 7.214258 10.624895 6.061814 6.846642 37 H 4.433988 8.670258 11.353835 6.571925 7.222905 38 H 6.780585 10.751076 12.671838 7.974031 8.718138 39 H 7.115258 9.735223 9.797372 5.807193 7.434139 40 H 4.912877 7.366769 8.021938 3.651050 5.616057 41 H 6.573616 4.512094 2.588928 2.240887 3.710304 42 H 8.869801 4.502198 2.592352 5.981275 6.044422 43 H 7.347674 2.554066 4.505232 5.760734 5.401277 44 H 4.134992 2.330422 6.127821 3.358912 2.077027 45 H 3.528503 3.861673 6.737913 2.719144 2.041212 46 H 4.214407 4.655926 5.523096 2.601621 5.155420 47 H 3.473443 4.392219 6.613757 3.931067 5.953216 48 H 4.613704 3.484734 4.916320 3.335425 5.240010 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441900 6.403692 0.000000 9 N 9.104616 11.182952 7.626746 0.000000 10 C 1.319754 1.359457 5.723269 9.871210 0.000000 11 C 2.204434 1.319378 5.634083 11.260404 2.086134 12 C 2.432268 3.600476 3.344679 9.971375 3.469398 13 C 3.305763 4.368202 2.961322 9.982325 4.271652 14 C 4.623517 5.865011 2.476133 10.041734 5.719111 15 C 5.743381 6.869834 3.183119 10.375382 6.752350 16 C 4.730901 6.420690 1.301998 8.886625 5.989509 17 C 6.040584 8.046801 2.304972 7.760688 7.359055 18 C 5.239352 7.352361 1.379459 6.863594 6.542311 19 C 8.177889 10.315141 6.484458 1.159420 9.030597 20 C 5.602637 7.831889 2.463177 5.388913 6.823793 21 C 6.480096 8.736924 3.725843 4.831306 7.663544 22 C 7.191455 9.445640 4.870801 3.508375 8.264797 23 C 7.127266 9.330801 5.081001 2.595464 8.101661 24 C 6.334776 8.484137 4.247694 3.511227 7.305586 25 C 5.522334 7.695784 2.868430 4.834145 6.626629 26 C 4.020070 4.286172 4.427752 11.329737 4.613332 27 C 4.367157 4.326225 5.198893 11.513022 4.689764 28 C 5.435715 4.868518 6.550216 12.830363 5.513564 29 C 6.128877 5.347137 7.216627 13.909478 6.199126 30 C 5.887636 5.310869 6.686543 13.767518 6.141276 31 C 4.901457 4.801159 5.354354 12.542158 5.398335 32 H 2.098380 2.150394 6.350523 9.574754 1.080539 33 H 3.232474 2.146914 6.115725 12.202493 3.146022 34 H 3.212683 4.941446 1.960312 8.143964 4.318791 35 H 5.104886 6.114239 3.317390 10.935160 6.144803 36 H 6.909121 8.944410 3.347115 7.715651 8.216935 37 H 6.837592 9.056007 4.064105 5.635125 8.049646 38 H 8.006623 10.246849 5.828336 3.487887 9.050183 39 H 6.605400 8.632805 4.888552 3.493138 7.450683 40 H 5.142123 7.194609 2.523620 5.648771 6.215672 41 H 4.151523 4.379217 4.951110 10.715883 4.479057 42 H 7.066608 6.056284 8.291725 14.913552 7.010212 43 H 6.685199 5.999122 7.442732 14.673241 6.918195 44 H 3.256684 3.977597 4.043284 10.887952 4.123886 45 H 2.505027 4.191717 2.731837 9.124761 3.742356 46 H 5.631662 6.881621 3.003797 9.652993 6.620003 47 H 6.647489 7.870052 3.484787 10.568133 7.721691 48 H 6.080347 6.861190 4.186342 11.334173 6.941888 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336633 1.553672 0.000000 14 C 4.762021 2.550963 1.564251 0.000000 15 C 5.833521 3.921582 2.559087 1.535410 0.000000 16 C 5.437215 2.966175 2.521804 1.506226 2.487763 17 C 7.211930 4.770191 4.811710 3.916946 4.686625 18 C 6.651792 4.352379 4.260630 3.669831 4.361308 19 C 10.305189 8.899125 8.902501 8.914158 9.277593 20 C 7.349507 5.317542 5.267859 4.932933 5.495851 21 C 8.317097 6.335220 6.496772 6.138643 6.788363 22 C 9.185905 7.409328 7.560829 7.335592 7.902851 23 C 9.189427 7.607979 7.598942 7.531707 7.942803 24 C 8.321189 6.784957 6.581436 6.591857 6.877700 25 C 7.358494 5.597919 5.332428 5.232010 5.566981 26 C 3.216644 2.511578 1.526217 2.538022 3.006109 27 C 3.580970 3.564154 2.532109 3.629929 3.685468 28 C 4.220066 4.699078 3.806070 4.780685 4.691500 29 C 4.542604 5.060199 4.349724 5.134366 5.134207 30 C 4.255355 4.381181 3.848754 4.428262 4.667723 31 C 3.599621 3.107408 2.563103 3.124958 3.631340 32 H 3.129124 4.455199 5.201353 6.626729 7.606008 33 H 1.080602 2.859965 3.521821 4.816889 5.830563 34 H 4.312296 2.637352 1.925017 2.510551 3.102106 35 H 4.890804 2.755434 2.167093 1.092521 2.155599 36 H 8.137323 5.728389 5.870708 4.953822 5.686788 37 H 8.555177 6.479431 6.781925 6.302898 7.068887 38 H 10.013899 8.261040 8.516893 8.265683 8.884554 39 H 8.574152 7.251048 6.928499 7.068248 7.214720 40 H 6.824597 5.132281 4.629203 4.609159 4.786221 41 H 3.866289 3.800735 2.722474 3.871720 3.835257 42 H 5.366257 6.104453 5.432527 6.186613 6.103304 43 H 4.921767 5.064270 4.697783 5.102222 5.381306 44 H 2.748691 1.090823 2.189081 2.815711 4.233321 45 H 3.312149 1.090552 2.180850 2.756616 4.192748 46 H 5.999136 4.214101 2.776114 2.167618 1.091814 47 H 6.795991 4.718347 3.511372 2.173251 1.092586 48 H 5.799678 4.243666 2.823010 2.173452 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432099 0.000000 18 C 2.226411 1.365927 0.000000 19 C 7.736587 6.614947 5.704185 0.000000 20 C 3.596190 2.537571 1.474787 4.229498 0.000000 21 C 4.717042 3.035906 2.503714 3.720470 1.399704 22 C 5.972910 4.412310 3.775662 2.453974 2.420678 23 C 6.317335 5.203701 4.268153 1.436046 2.793455 24 C 5.537444 4.938044 3.764283 2.455226 2.420245 25 C 4.154597 3.755560 2.486371 3.722110 1.399242 26 C 3.866632 6.242927 5.753659 10.278334 6.758713 27 C 4.884780 7.246033 6.565715 10.526843 7.380025 28 C 6.140776 8.539146 7.919674 11.864960 8.761936 29 C 6.585648 8.989615 8.556576 12.904590 9.549825 30 C 5.872361 8.207758 7.956096 12.711698 9.085128 31 C 4.525010 6.841368 6.597612 11.465433 7.750612 32 H 6.780032 7.966889 7.062551 8.829039 7.132820 33 H 5.700975 7.616068 7.188853 11.217097 8.037728 34 H 2.481446 4.224650 3.204899 7.087589 3.796185 35 H 2.119681 4.264082 4.328118 9.794125 5.699113 36 H 3.490835 1.079674 2.207517 6.609669 2.938109 37 H 4.822416 2.754808 2.728488 4.585924 2.160050 38 H 6.860744 5.079421 4.649796 2.673080 3.404078 39 H 6.179344 5.874706 4.633343 2.675292 3.403525 40 H 3.775075 4.020372 2.684435 4.596280 2.149502 41 H 4.907957 7.152613 6.297667 9.772797 6.925298 42 H 7.651335 10.057697 9.634822 13.924524 10.622254 43 H 6.514100 8.762510 8.651959 13.599473 9.855861 44 H 3.363597 5.099463 4.955999 9.799524 6.064754 45 H 2.570039 3.919275 3.501422 8.039301 4.420403 46 H 2.772234 4.812537 4.206993 8.592331 5.106165 47 H 2.698710 4.503865 4.416060 9.461351 5.608307 48 H 3.440162 5.718024 5.414201 10.252351 6.540112 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787038 2.424275 1.398647 0.000000 25 C 2.412895 2.787969 2.408520 1.386191 0.000000 26 C 8.012306 9.052132 9.014314 7.922940 6.718131 27 C 8.692117 9.598357 9.362273 8.159004 7.080250 28 C 10.075348 10.982246 10.724384 9.501494 8.446411 29 C 10.825129 11.831681 11.701228 10.534193 9.397801 30 C 10.295000 11.401534 11.433204 10.360127 9.134951 31 C 8.937160 10.067615 10.158355 9.135155 7.878181 32 H 7.880215 8.311923 8.044990 7.305326 6.819411 33 H 9.037140 9.991925 10.050049 9.160607 8.115552 34 H 5.110705 5.994667 5.835177 4.726585 3.549387 35 H 6.792850 8.061731 8.388442 7.536656 6.163749 36 H 2.942333 4.260798 5.270689 5.277372 4.277872 37 H 1.084641 2.134102 3.386310 3.871409 3.400322 38 H 2.147903 1.083961 2.155578 3.405552 3.871895 39 H 3.871037 3.405686 2.155060 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143660 1.083586 41 H 8.256270 9.047633 8.679504 7.423653 6.446596 42 H 11.903481 12.899081 12.741051 11.554608 10.439825 43 H 11.018190 12.176880 12.292368 11.266038 10.008235 44 H 7.000152 8.154213 8.478748 7.726813 6.501494 45 H 5.336874 6.428493 6.730410 6.030589 4.854814 46 H 6.465597 7.451412 7.320992 6.159087 4.928278 47 H 6.815408 7.970544 8.111121 7.135631 5.820565 48 H 7.845756 8.947499 8.940177 7.825656 6.543597 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406048 1.385571 0.000000 29 C 2.823991 2.428310 1.385236 0.000000 30 C 2.442497 2.786108 2.381923 1.390372 0.000000 31 C 1.394708 2.379141 2.721586 2.393540 1.384111 32 H 5.588993 5.528973 6.322440 7.096256 7.144155 33 H 3.023822 3.480656 3.855737 3.864067 3.446803 34 H 3.197690 3.607133 4.991970 5.875992 5.636100 35 H 2.754831 4.036857 4.995675 5.051052 4.095090 36 H 7.296091 8.320870 9.608731 10.028319 9.201676 37 H 8.305282 9.125366 10.493518 11.128349 10.474023 38 H 10.022476 10.613243 11.997731 12.816769 12.340944 39 H 8.154264 8.206757 9.497244 10.623175 10.590208 40 H 5.914937 6.162797 7.507631 8.508325 8.336468 41 H 2.145055 1.081633 2.146790 3.402990 3.867634 42 H 3.906948 3.403544 2.146328 1.083171 2.163018 43 H 3.409394 3.869070 3.378800 2.163070 1.083478 44 H 2.742127 3.978641 4.912116 4.969494 4.043578 45 H 3.460849 4.470143 5.690294 6.118074 5.425894 46 H 3.332960 3.680902 4.777381 5.484319 5.256253 47 H 4.013241 4.746116 5.673327 5.998710 5.435541 48 H 2.670720 3.206774 3.962167 4.280351 3.887622 31 32 33 34 35 31 C 0.000000 32 H 6.439382 0.000000 33 H 2.994056 4.160185 0.000000 34 H 4.436745 4.953822 4.880523 0.000000 35 H 2.819298 7.126002 4.743071 3.509935 0.000000 36 H 7.838002 8.775756 8.548777 5.263569 5.209429 37 H 9.094837 8.332706 9.211996 5.639246 6.803571 38 H 10.992835 9.053379 10.825957 7.014338 8.929200 39 H 9.440693 7.361189 9.436611 5.011226 8.075688 40 H 7.137058 6.476488 7.538156 2.776262 5.624057 41 H 3.366586 5.174945 4.046746 3.163921 4.519911 42 H 3.386849 7.860361 4.626228 6.928845 6.059046 43 H 2.134959 7.939571 3.984798 6.557964 4.567219 44 H 2.809862 5.157838 2.720553 3.624615 2.575045 45 H 4.109247 4.588652 3.807001 2.528593 3.066304 46 H 4.263250 7.366531 6.151107 2.671081 3.060889 47 H 4.439922 8.572604 6.761853 3.919004 2.516860 48 H 3.085711 7.837861 5.633259 3.762628 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338276 0.000000 38 H 4.727924 2.459889 0.000000 39 H 6.287883 4.955360 4.299528 0.000000 40 H 4.742969 4.295670 4.955472 2.474566 0.000000 41 H 8.228322 8.801274 10.084794 7.368863 5.484642 42 H 11.092422 12.211489 13.888513 11.603258 9.530799 43 H 9.706868 11.113046 13.084247 11.548893 9.251668 44 H 5.989992 6.998946 8.950067 8.253457 6.083020 45 H 4.825363 5.436137 7.239984 6.608462 4.564035 46 H 5.823906 6.904139 8.479671 6.379480 4.038188 47 H 5.396321 7.008761 8.906539 7.545369 5.146790 48 H 6.716050 8.127194 9.938979 8.087279 5.699807 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950666 2.521030 0.000000 44 H 4.460343 5.965949 4.524019 0.000000 45 H 4.538977 7.172944 6.080321 1.773380 0.000000 46 H 3.519516 6.445633 6.091324 4.761696 4.401845 47 H 4.914017 6.919832 6.017095 4.919061 4.847792 48 H 3.562765 5.182937 4.587405 4.429207 4.751759 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773577 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327626 0.0729496 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5807434487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5382926906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000075 -0.000039 0.000011 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 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1286 223. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 6 cycles NFock= 6 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 0.000001024 0.000000754 -0.000000266 2 9 0.000000462 0.000000919 0.000000343 3 9 0.000000032 0.000000730 -0.000000284 4 8 -0.000000287 0.000000561 -0.000000074 5 7 0.000002704 0.000000636 0.000000763 6 7 -0.000000402 -0.000001041 0.000000397 7 7 0.000001244 0.000001483 0.000000185 8 7 -0.000001843 0.000000780 -0.000000636 9 7 -0.000000315 -0.000002091 -0.000001247 10 6 -0.000001128 -0.000001363 0.000000287 11 6 0.000000212 -0.000000409 0.000000014 12 6 0.000000888 -0.000001023 0.000002288 13 6 -0.000000090 0.000000062 -0.000000700 14 6 -0.000000263 0.000001030 0.000001228 15 6 -0.000000909 0.000000810 -0.000000292 16 6 -0.000000081 -0.000000872 -0.000000632 17 6 -0.000000666 -0.000000418 0.000000333 18 6 -0.000000042 -0.000000746 -0.000000075 19 6 0.000000326 -0.000002001 -0.000000783 20 6 0.000000308 -0.000000210 -0.000000038 21 6 -0.000000457 -0.000000933 -0.000000368 22 6 -0.000000012 -0.000001085 -0.000000111 23 6 -0.000000111 -0.000001203 -0.000000523 24 6 0.000000005 -0.000001499 -0.000001473 25 6 -0.000000096 -0.000000715 -0.000000925 26 6 0.000000824 0.000001286 -0.000000383 27 6 -0.000000726 0.000001111 0.000000204 28 6 -0.000000169 0.000000679 0.000001395 29 6 -0.000000227 0.000000564 0.000000025 30 6 -0.000000218 0.000001669 0.000000784 31 6 0.000000119 0.000000545 0.000000962 32 1 0.000000875 -0.000000918 0.000000452 33 1 0.000000682 0.000000320 0.000000743 34 1 0.000000198 -0.000000260 0.000000002 35 1 0.000000584 0.000000711 0.000000084 36 1 0.000000087 -0.000000325 -0.000000005 37 1 0.000000200 -0.000000979 -0.000000446 38 1 0.000000162 -0.000001645 -0.000000569 39 1 -0.000000369 -0.000001163 -0.000001050 40 1 -0.000000331 -0.000000595 -0.000000540 41 1 -0.000000766 0.000000796 -0.000000125 42 1 -0.000000050 0.000001537 0.000000266 43 1 -0.000000072 0.000001795 0.000000712 44 1 0.000000211 0.000000038 0.000000768 45 1 -0.000000305 0.000000497 -0.000000158 46 1 -0.000000524 0.000000602 -0.000000444 47 1 -0.000000317 0.000000841 -0.000000234 48 1 -0.000000370 0.000000735 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002704 RMS 0.000000810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001521 RMS 0.000000358 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= -1.12D-08 DEPred=-1.14D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 9.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00155 0.00259 0.00370 0.00404 0.00494 Eigenvalues --- 0.00740 0.00863 0.00949 0.01153 0.01333 Eigenvalues --- 0.01555 0.01704 0.01757 0.01873 0.01911 Eigenvalues --- 0.01980 0.02014 0.02064 0.02087 0.02131 Eigenvalues --- 0.02160 0.02245 0.02251 0.02352 0.02386 Eigenvalues --- 0.02444 0.02480 0.02536 0.02627 0.02924 Eigenvalues --- 0.03102 0.03469 0.03642 0.03911 0.04382 Eigenvalues --- 0.04565 0.04630 0.04899 0.05070 0.05328 Eigenvalues --- 0.05466 0.05667 0.06197 0.06531 0.06602 Eigenvalues --- 0.07469 0.07962 0.08149 0.08725 0.09995 Eigenvalues --- 0.11620 0.12306 0.12530 0.13140 0.13552 Eigenvalues --- 0.13656 0.13969 0.14216 0.14729 0.14943 Eigenvalues --- 0.15195 0.15441 0.15708 0.15892 0.16191 Eigenvalues --- 0.16653 0.17307 0.18079 0.19257 0.19463 Eigenvalues --- 0.19740 0.20195 0.20740 0.21277 0.21480 Eigenvalues --- 0.21744 0.22070 0.22500 0.22806 0.23149 Eigenvalues --- 0.23546 0.24237 0.25044 0.25635 0.26641 Eigenvalues --- 0.27243 0.27650 0.28583 0.29045 0.29748 Eigenvalues --- 0.30619 0.31628 0.32299 0.32993 0.33673 Eigenvalues --- 0.33922 0.34132 0.34316 0.34396 0.34886 Eigenvalues --- 0.35041 0.35372 0.35420 0.35542 0.35634 Eigenvalues --- 0.35721 0.35911 0.35972 0.36409 0.36675 Eigenvalues --- 0.37140 0.37249 0.37907 0.38556 0.39958 Eigenvalues --- 0.41222 0.41944 0.42742 0.43001 0.43367 Eigenvalues --- 0.44459 0.45603 0.45967 0.46408 0.47426 Eigenvalues --- 0.47807 0.48637 0.49755 0.49787 0.50670 Eigenvalues --- 0.51185 0.52886 0.53332 0.55464 0.56246 Eigenvalues --- 0.60223 0.63471 1.24097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 230 229 228 227 226 RFO step: Lambda=-6.04419287D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18419 0.00415 0.48950 0.07075 0.25141 Iteration 1 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00001 1.85636 A18 1.92898 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00001 0.00000 0.00001 1.91795 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92926 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00001 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10086 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14739 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14358 0.00000 0.00001 0.00000 0.00001 3.14358 D1 -0.00050 0.00000 0.00000 0.00000 -0.00001 -0.00050 D2 3.12894 0.00000 0.00000 0.00000 0.00000 3.12894 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D5 1.21922 0.00000 -0.00001 -0.00001 -0.00001 1.21921 D6 -0.89755 0.00000 -0.00001 -0.00001 -0.00001 -0.89757 D7 -2.99644 0.00000 -0.00001 -0.00001 -0.00002 -2.99646 D8 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D9 3.08282 0.00000 0.00001 0.00000 0.00001 3.08282 D10 -0.00808 0.00000 0.00000 0.00000 -0.00001 -0.00808 D11 3.13788 0.00000 0.00000 0.00000 0.00000 3.13788 D12 -3.07706 0.00000 -0.00001 0.00000 -0.00001 -3.07707 D13 0.06890 0.00000 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2.03895 D51 -1.06715 0.00000 -0.00001 0.00000 -0.00001 -1.06716 D52 -2.13478 0.00000 0.00000 -0.00001 0.00000 -2.13478 D53 1.04231 0.00000 0.00000 -0.00001 -0.00001 1.04230 D54 1.00280 0.00000 0.00000 0.00000 0.00000 1.00279 D55 3.10063 0.00000 -0.00001 0.00000 -0.00001 3.10062 D56 -1.08979 0.00000 0.00000 0.00000 0.00000 -1.08979 D57 -1.13576 0.00000 -0.00001 0.00000 -0.00001 -1.13577 D58 0.96207 0.00000 -0.00001 0.00000 -0.00001 0.96206 D59 3.05484 0.00000 -0.00001 0.00000 -0.00001 3.05483 D60 3.08045 0.00000 -0.00001 0.00000 -0.00001 3.08044 D61 -1.10490 0.00000 -0.00001 0.00000 -0.00001 -1.10491 D62 0.98786 0.00000 -0.00001 0.00000 -0.00001 0.98786 D63 2.36424 0.00000 0.00001 0.00000 0.00001 2.36426 D64 -0.79071 0.00000 0.00001 0.00001 0.00002 -0.79069 D65 -1.77132 0.00000 0.00001 0.00000 0.00002 -1.77130 D66 1.35692 0.00000 0.00001 0.00001 0.00002 1.35694 D67 0.30436 0.00000 0.00001 0.00001 0.00001 0.30437 D68 -2.85059 0.00000 0.00001 0.00001 0.00002 -2.85057 D69 -0.01444 0.00000 0.00000 0.00000 0.00000 -0.01444 D70 3.13941 0.00000 0.00000 -0.00001 -0.00001 3.13940 D71 3.10243 0.00000 0.00000 0.00000 0.00000 3.10243 D72 -0.02690 0.00000 0.00000 -0.00001 -0.00001 -0.02691 D73 2.83034 0.00000 0.00001 0.00000 0.00001 2.83035 D74 -0.31031 0.00000 0.00001 0.00000 0.00001 -0.31030 D75 -0.32408 0.00000 0.00001 0.00000 0.00002 -0.32406 D76 2.81846 0.00000 0.00001 0.00001 0.00001 2.81847 D77 3.12989 0.00000 -0.00001 0.00000 0.00000 3.12988 D78 -0.03199 0.00000 0.00000 0.00000 0.00000 -0.03200 D79 -0.01265 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10866 0.00000 0.00001 0.00000 0.00000 3.10866 D81 -3.13349 0.00000 0.00001 0.00000 0.00001 -3.13348 D82 0.00278 0.00000 0.00000 0.00000 0.00000 0.00279 D83 0.00903 0.00000 0.00000 0.00000 0.00000 0.00903 D84 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.11427 0.00000 -0.00001 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13984 0.00000 0.00001 0.00000 0.00001 3.13985 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12973 0.00000 -0.00001 0.00000 0.00000 -3.12973 D93 3.13979 0.00000 -0.00001 0.00000 0.00000 3.13979 D94 0.00055 0.00000 -0.00001 0.00000 0.00000 0.00055 D95 -0.00537 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10715 0.00000 -0.00001 0.00000 -0.00001 -3.10716 D102 0.02516 0.00000 -0.00001 0.00000 -0.00001 0.02515 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13316 D105 -0.02555 0.00000 0.00001 0.00000 0.00001 -0.02554 D106 3.10528 0.00000 0.00001 0.00000 0.00001 3.10529 D107 -3.13268 0.00000 0.00000 0.00000 0.00000 -3.13268 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00137 0.00000 0.00001 0.00000 0.00001 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00039 0.00000 -0.00001 0.00000 -0.00001 0.00039 D118 3.14131 0.00000 -0.00001 0.00000 -0.00001 3.14130 D119 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13225 0.00000 0.00001 0.00000 0.00001 3.13226 D122 0.00123 0.00000 0.00001 0.00000 0.00001 0.00124 D123 -0.00868 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.887822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989272 7.925952 6.668465 2 9 0 -2.028061 10.802600 2.837258 3 9 0 2.391048 9.503368 -0.018430 4 8 0 1.075314 8.397813 4.446924 5 7 0 1.120140 11.156064 5.091844 6 7 0 2.129760 10.893268 5.951673 7 7 0 2.734158 12.507230 4.485911 8 7 0 -0.506305 7.357947 6.483819 9 7 0 3.780756 4.283833 11.991837 10 6 0 3.069049 11.728035 5.548375 11 6 0 1.502067 12.113204 4.226191 12 6 0 -0.106730 10.393206 5.136833 13 6 0 -0.065836 9.168234 4.182019 14 6 0 -1.361365 8.310770 4.364329 15 6 0 -1.360452 7.093221 3.428882 16 6 0 -1.492520 7.854242 5.793698 17 6 0 -2.206011 7.240227 8.036247 18 6 0 -0.887190 7.011815 7.763674 19 6 0 2.993710 4.748786 11.278654 20 6 0 0.112510 6.436677 8.682815 21 6 0 -0.104903 6.412617 10.065321 22 6 0 0.834172 5.857629 10.919686 23 6 0 2.016729 5.323035 10.396624 24 6 0 2.249635 5.351287 9.017794 25 6 0 1.301599 5.905082 8.171589 26 6 0 0.050725 9.656784 2.740813 27 6 0 1.176470 9.341434 1.982417 28 6 0 1.295306 9.822020 0.688307 29 6 0 0.327043 10.619280 0.100326 30 6 0 -0.801632 10.940756 0.845900 31 6 0 -0.918370 10.458458 2.138001 32 1 0 4.028759 11.781434 6.042004 33 1 0 0.858203 12.485143 3.442098 34 1 0 0.938901 7.978465 5.313675 35 1 0 -2.220432 8.942557 4.126735 36 1 0 -2.753917 7.027422 8.941901 37 1 0 -1.006039 6.846923 10.484581 38 1 0 0.661383 5.844241 11.989703 39 1 0 3.168001 4.938855 8.615819 40 1 0 1.476355 5.924377 7.102362 41 1 0 1.956671 8.728666 2.413382 42 1 0 0.456211 10.978414 -0.913379 43 1 0 -1.590935 11.560741 0.437800 44 1 0 -0.943697 11.046099 4.885612 45 1 0 -0.221455 10.056436 6.167719 46 1 0 -0.473936 6.482390 3.610631 47 1 0 -2.250557 6.482287 3.596855 48 1 0 -1.354422 7.413684 2.384660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886428 0.000000 3 F 8.726434 5.419547 0.000000 4 O 4.656045 4.243226 4.784642 0.000000 5 N 5.459544 3.888350 5.519196 2.832998 0.000000 6 N 5.960137 5.195698 6.135326 3.098938 1.351924 7 N 7.649137 5.320015 5.424943 4.431771 2.190402 8 N 2.553791 5.242021 7.434832 2.780608 4.359886 9 N 9.350754 12.650811 13.168954 9.009438 10.095362 10 C 7.239729 5.846975 6.033088 4.034668 2.081782 11 C 6.608321 4.013555 5.061457 3.746327 1.345861 12 C 4.091734 3.024428 5.797193 2.419668 1.445401 13 C 4.033876 2.886151 4.877742 1.402122 2.487124 14 C 2.847316 2.997607 5.891645 2.439632 3.844846 15 C 3.720402 3.815129 5.636180 2.944711 5.042367 16 C 1.735116 4.209532 7.182099 2.950092 4.268561 17 C 1.718879 6.304892 9.546339 4.999034 5.921703 18 C 2.540449 6.319907 8.804307 4.095515 5.323800 19 C 8.194162 11.537938 12.271649 7.979234 9.101653 20 C 3.987053 7.603543 9.503051 4.766111 6.015230 21 C 4.706208 8.672681 10.838106 6.074562 6.981152 22 C 6.080260 9.898018 11.634331 6.957538 7.881556 23 C 6.762721 10.174969 11.228921 6.763095 7.935288 24 C 6.292408 9.285178 9.945508 5.617224 7.098188 25 C 4.975426 7.970408 9.011713 4.487543 6.090202 26 C 5.259640 2.375615 3.621336 2.354911 2.986442 27 C 6.427756 3.624193 2.346234 2.640918 3.600638 28 C 7.597037 4.077290 1.342262 4.025414 4.604508 29 C 7.835331 3.615372 2.349358 4.938394 5.082558 30 C 6.912097 2.342802 3.606433 4.791332 4.665577 31 C 5.588142 1.356026 4.063822 3.681326 3.656141 32 H 8.031808 6.921964 6.678364 4.766131 3.123132 33 H 6.782236 3.395188 4.818283 4.214626 2.134648 34 H 4.155570 4.786570 5.732836 0.972481 3.190484 35 H 2.843412 2.271457 6.225966 3.355773 4.121949 36 H 2.455862 7.214258 10.624901 6.061832 6.846674 37 H 4.433988 8.670263 11.353860 6.571955 7.222945 38 H 6.780588 10.751079 12.671867 7.974057 8.718164 39 H 7.115261 9.735211 9.797382 5.807187 7.434099 40 H 4.912881 7.366757 8.021940 3.651037 5.616015 41 H 6.573617 4.512091 2.588929 2.240881 3.710284 42 H 8.869794 4.502199 2.592352 5.981274 6.044425 43 H 7.347668 2.554066 4.505233 5.760736 5.401280 44 H 4.135004 2.330428 6.127820 3.358909 2.077028 45 H 3.528529 3.861678 6.737915 2.719150 2.041216 46 H 4.214397 4.655924 5.523090 2.601617 5.155414 47 H 3.473422 4.392221 6.613752 3.931066 5.953216 48 H 4.613691 3.484737 4.916317 3.335425 5.240011 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441904 6.403699 0.000000 9 N 9.104615 11.182958 7.626751 0.000000 10 C 1.319753 1.359458 5.723275 9.871215 0.000000 11 C 2.204434 1.319378 5.634085 11.260406 2.086134 12 C 2.432265 3.600478 3.344672 9.971363 3.469395 13 C 3.305761 4.368205 2.961323 9.982329 4.271652 14 C 4.623517 5.865013 2.476133 10.041739 5.719111 15 C 5.743379 6.869835 3.183125 10.375398 6.752349 16 C 4.730913 6.420702 1.301997 8.886630 5.989521 17 C 6.040618 8.046831 2.304972 7.760692 7.359089 18 C 5.239371 7.352379 1.379460 6.863597 6.542332 19 C 8.177885 10.315143 6.484463 1.159420 9.030597 20 C 5.602645 7.831900 2.463179 5.388915 6.823804 21 C 6.480127 8.736956 3.725846 4.831308 7.663579 22 C 7.191478 9.445665 4.870805 3.508377 8.264824 23 C 7.127262 9.330804 5.081005 2.595465 8.101662 24 C 6.334747 8.484118 4.247696 3.511228 7.305561 25 C 5.522307 7.695766 2.868431 4.834146 6.626606 26 C 4.020061 4.286167 4.427756 11.329748 4.613324 27 C 4.367143 4.326216 5.198901 11.513042 4.689752 28 C 5.435706 4.868516 6.550222 12.830385 5.513557 29 C 6.128876 5.347142 7.216630 13.909496 6.199127 30 C 5.887634 5.310870 6.686544 13.767528 6.141274 31 C 4.901454 4.801158 5.354354 12.542164 5.398332 32 H 2.098379 2.150394 6.350530 9.574760 1.080539 33 H 3.232474 2.146914 6.115724 12.202493 3.146022 34 H 3.212672 4.941443 1.960331 8.143973 4.318783 35 H 5.104883 6.114235 3.317388 10.935164 6.144799 36 H 6.909163 8.944446 3.347115 7.715656 8.216977 37 H 6.837645 9.056058 4.064108 5.635128 8.049703 38 H 8.006660 10.246888 5.828341 3.487888 9.050226 39 H 6.605350 8.632767 4.888553 3.493139 7.450636 40 H 5.142071 7.194570 2.523620 5.648771 6.215625 41 H 4.151501 4.379202 4.951119 10.715906 4.479038 42 H 7.066608 6.056291 8.291728 14.913572 7.010215 43 H 6.685199 5.999124 7.442731 14.673249 6.918194 44 H 3.256682 3.977598 4.043271 10.887935 4.123883 45 H 2.505030 4.191720 2.731832 9.124747 3.742358 46 H 5.631656 6.881620 3.003807 9.653014 6.619999 47 H 6.647488 7.870054 3.484789 10.568144 7.721690 48 H 6.080346 6.861193 4.186349 11.334191 6.941888 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336633 1.553673 0.000000 14 C 4.762020 2.550963 1.564250 0.000000 15 C 5.833519 3.921583 2.559086 1.535411 0.000000 16 C 5.437222 2.966180 2.521807 1.506225 2.487759 17 C 7.211954 4.770206 4.811719 3.916947 4.686618 18 C 6.651805 4.352381 4.260636 3.669833 4.361310 19 C 10.305187 8.899111 8.902503 8.914163 9.277608 20 C 7.349511 5.317534 5.267862 4.932935 5.495859 21 C 8.317120 6.335226 6.496783 6.138647 6.788368 22 C 9.185922 7.409328 7.560838 7.335597 7.902860 23 C 9.189424 7.607964 7.598944 7.531711 7.942817 24 C 8.321168 6.784929 6.581429 6.591859 6.877718 25 C 7.358473 5.597891 5.332420 5.232011 5.566997 26 C 3.216635 2.511577 1.526218 2.538022 3.006113 27 C 3.580956 3.564150 2.532108 3.629929 3.685471 28 C 4.220059 4.699079 3.806070 4.780682 4.691497 29 C 4.542605 5.060205 4.349725 5.134361 5.134200 30 C 4.255354 4.381188 3.848756 4.428259 4.667719 31 C 3.599617 3.107412 2.563105 3.124956 3.631340 32 H 3.129124 4.455197 5.201352 6.626729 7.606006 33 H 1.080602 2.859969 3.521820 4.816885 5.830559 34 H 4.312290 2.637346 1.925017 2.510560 3.102116 35 H 4.890797 2.755434 2.167088 1.092521 2.155599 36 H 8.137352 5.728407 5.870719 4.953822 5.686779 37 H 8.555218 6.479451 6.781943 6.302903 7.068886 38 H 10.013929 8.261048 8.516907 8.265688 8.884561 39 H 8.574115 7.251010 6.928487 7.068248 7.214741 40 H 6.824559 5.132241 4.629186 4.609160 4.786243 41 H 3.866269 3.800724 2.722468 3.871718 3.835261 42 H 5.366260 6.104461 5.432529 6.186608 6.103296 43 H 4.921767 5.064279 4.697787 5.102220 5.381304 44 H 2.748693 1.090823 2.189078 2.815707 4.233319 45 H 3.312152 1.090551 2.180854 2.756621 4.192754 46 H 5.999131 4.214097 2.776110 2.167618 1.091814 47 H 6.795990 4.718349 3.511372 2.173253 1.092585 48 H 5.799678 4.243671 2.823013 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614951 5.704188 0.000000 20 C 3.596193 2.537574 1.474788 4.229500 0.000000 21 C 4.717046 3.035908 2.503715 3.720472 1.399704 22 C 5.972914 4.412313 3.775664 2.453976 2.420679 23 C 6.317339 5.203705 4.268155 1.436046 2.793456 24 C 5.537446 4.938048 3.764285 2.455227 2.420246 25 C 4.154599 3.755563 2.486372 3.722111 1.399242 26 C 3.866635 6.242934 5.753666 10.278343 6.758719 27 C 4.884783 7.246041 6.565725 10.526861 7.380037 28 C 6.140777 8.539151 7.919682 11.864979 8.761946 29 C 6.585646 8.989617 8.556580 12.904605 9.549832 30 C 5.872359 8.207758 7.956098 12.711706 9.085132 31 C 4.525009 6.841370 6.597615 11.465438 7.750614 32 H 6.780045 7.966927 7.062575 8.829041 7.132833 33 H 5.700979 7.616086 7.188862 11.217095 8.037730 34 H 2.481464 4.224674 3.204920 7.087597 3.796199 35 H 2.119682 4.264085 4.328120 9.794127 5.699115 36 H 3.490836 1.079674 2.207518 6.609675 2.938113 37 H 4.822420 2.754806 2.728488 4.585927 2.160049 38 H 6.860750 5.079424 4.649799 2.673080 3.404079 39 H 6.179345 5.874710 4.633345 2.675293 3.403526 40 H 3.775076 4.020376 2.684436 4.596280 2.149502 41 H 4.907960 7.152621 6.297678 9.772817 6.925311 42 H 7.651332 10.057698 9.634827 13.924541 10.622261 43 H 6.514097 8.762509 8.651961 13.599479 9.855862 44 H 3.363596 5.099471 4.955994 9.799505 6.064741 45 H 2.570050 3.919298 3.501428 8.039284 4.420395 46 H 2.772233 4.812534 4.206998 8.592353 5.106178 47 H 2.698703 4.503849 4.416056 9.461363 5.608310 48 H 3.440160 5.718018 5.414203 10.252368 6.540121 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412894 2.787970 2.408521 1.386191 0.000000 26 C 8.012319 9.052144 9.014322 7.922941 6.718131 27 C 8.692136 9.598377 9.362289 8.159013 7.080256 28 C 10.075366 10.982265 10.724399 9.501503 8.446416 29 C 10.825143 11.831696 11.701240 10.534199 9.397803 30 C 10.295009 11.401544 11.433210 10.360128 9.134950 31 C 8.937168 10.067622 10.158358 9.135153 7.878178 32 H 7.880256 8.311957 8.044992 7.305299 6.819387 33 H 9.037158 9.991938 10.050045 9.160588 8.115533 34 H 5.110728 5.994686 5.835186 4.726583 3.549385 35 H 6.792854 8.061734 8.388444 7.536656 6.163749 36 H 2.942335 4.260801 5.270695 5.277379 4.277878 37 H 1.084641 2.134103 3.386311 3.871409 3.400321 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256291 9.047655 8.679522 7.423664 6.446604 42 H 11.903496 12.899097 12.741064 11.554615 10.439829 43 H 11.018196 12.176886 12.292372 11.266038 10.008233 44 H 7.000151 8.154206 8.478728 7.726783 6.501465 45 H 5.336882 6.428492 6.730394 6.030560 4.854784 46 H 6.465607 7.451426 7.321013 6.159111 4.928301 47 H 6.815404 7.970545 8.111132 7.135648 5.820581 48 H 7.845762 8.947509 8.940193 7.825674 6.543613 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588985 5.528960 6.322431 7.096256 7.144153 33 H 3.023811 3.480642 3.855729 3.864068 3.446800 34 H 3.197692 3.607133 4.991969 5.875992 5.636102 35 H 2.754824 4.036848 4.995664 5.051039 4.095079 36 H 7.296099 8.320878 9.608736 10.028321 9.201676 37 H 8.305300 9.125388 10.493539 11.128366 10.474036 38 H 10.022492 10.613268 11.997755 12.816789 12.340958 39 H 8.154260 8.206761 9.497249 10.623177 10.590206 40 H 5.914930 6.162795 7.507629 8.508322 8.336463 41 H 2.145051 1.081632 2.146790 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742122 3.978634 4.912115 4.969499 4.043582 45 H 3.460851 4.470143 5.690296 6.118080 5.425900 46 H 3.332961 3.680904 4.777376 5.484311 5.256249 47 H 4.013246 4.746119 5.673325 5.998704 5.435540 48 H 2.670727 3.206779 3.962166 4.280345 3.887622 31 32 33 34 35 31 C 0.000000 32 H 6.439378 0.000000 33 H 2.994050 4.160185 0.000000 34 H 4.436748 4.953812 4.880518 0.000000 35 H 2.819288 7.125999 4.743062 3.509941 0.000000 36 H 7.838004 8.775803 8.548799 5.263593 5.209431 37 H 9.094848 8.332771 9.212029 5.639277 6.803575 38 H 10.992846 9.053430 10.825981 7.014362 8.929204 39 H 9.440687 7.361135 9.436579 5.011214 8.075687 40 H 7.137050 6.476437 7.538123 2.776245 5.624056 41 H 3.366582 5.174924 4.046727 3.163916 4.519903 42 H 3.386850 7.860362 4.626231 6.928845 6.059033 43 H 2.134960 7.939570 3.984797 6.557967 4.567209 44 H 2.809863 5.157836 2.720556 3.624609 2.575041 45 H 4.109251 4.588653 3.807005 2.528593 3.066309 46 H 4.263248 7.366526 6.151101 2.671088 3.060888 47 H 4.439923 8.572603 6.761850 3.919013 2.516865 48 H 3.085714 7.837860 5.633257 3.762638 2.474319 36 37 38 39 40 36 H 0.000000 37 H 2.338272 0.000000 38 H 4.727927 2.459891 0.000000 39 H 6.287890 4.955361 4.299529 0.000000 40 H 4.742976 4.295669 4.955472 2.474565 0.000000 41 H 8.228332 8.801299 10.084821 7.368868 5.484640 42 H 11.092422 12.211506 13.888533 11.603262 9.530797 43 H 9.706866 11.113055 13.084257 11.548889 9.251662 44 H 5.990003 6.998958 8.950068 8.253419 6.082982 45 H 4.825389 5.436160 7.239993 6.608422 4.563993 46 H 5.823901 6.904144 8.479684 6.379507 4.038217 47 H 5.396301 7.008748 8.906537 7.545392 5.146816 48 H 6.716041 8.127195 9.938988 8.087301 5.699829 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460331 5.965956 4.524026 0.000000 45 H 4.538971 7.172951 6.080328 1.773376 0.000000 46 H 3.519519 6.445624 6.091321 4.761690 4.401847 47 H 4.914020 6.919824 6.017095 4.919061 4.847797 48 H 3.562772 5.182929 4.587405 4.429210 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327628 0.0729496 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5800094117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5375586511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000006 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2958 903. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3663 3514. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000312 0.000000375 0.000000387 2 9 0.000000298 0.000001163 0.000000575 3 9 -0.000000040 0.000000814 -0.000000060 4 8 -0.000000091 0.000000083 0.000000016 5 7 0.000000526 -0.000000167 0.000000199 6 7 0.000000527 -0.000000580 0.000001027 7 7 0.000000718 -0.000000084 0.000000400 8 7 -0.000000296 -0.000000132 -0.000000231 9 7 -0.000000188 -0.000001802 -0.000001246 10 6 0.000000354 -0.000000553 0.000000113 11 6 0.000000439 0.000000116 0.000000945 12 6 0.000000203 0.000000040 0.000000287 13 6 0.000000256 0.000000657 0.000000219 14 6 -0.000000257 0.000000469 -0.000000015 15 6 -0.000000252 0.000000731 -0.000000099 16 6 0.000000550 -0.000000051 0.000000332 17 6 0.000000075 -0.000000192 -0.000000132 18 6 -0.000000080 -0.000000019 -0.000000676 19 6 -0.000000134 -0.000002227 -0.000000983 20 6 -0.000000386 -0.000000509 -0.000000354 21 6 0.000000028 -0.000000849 -0.000000376 22 6 0.000000283 -0.000001350 -0.000000564 23 6 -0.000000378 -0.000001126 -0.000000971 24 6 -0.000000238 -0.000001158 -0.000000881 25 6 0.000000032 -0.000001029 -0.000000832 26 6 -0.000000067 0.000000731 0.000000034 27 6 -0.000000195 0.000000705 0.000000178 28 6 -0.000000267 0.000000711 0.000000538 29 6 -0.000000308 0.000001397 0.000000477 30 6 -0.000000077 0.000001247 0.000000656 31 6 0.000000025 0.000000767 0.000000485 32 1 0.000000612 -0.000000760 0.000000490 33 1 0.000000599 0.000000318 0.000000871 34 1 -0.000000191 -0.000000175 -0.000000085 35 1 0.000000004 0.000000640 0.000000308 36 1 -0.000000017 -0.000000214 0.000000120 37 1 0.000000118 -0.000000834 -0.000000260 38 1 0.000000091 -0.000001425 -0.000000625 39 1 -0.000000405 -0.000001228 -0.000001027 40 1 -0.000000405 -0.000000613 -0.000000654 41 1 -0.000000225 0.000000386 -0.000000184 42 1 -0.000000082 0.000001445 0.000000433 43 1 0.000000115 0.000001443 0.000000853 44 1 0.000000265 0.000000300 0.000000720 45 1 0.000000410 0.000000023 0.000000286 46 1 -0.000000574 0.000000563 -0.000000393 47 1 -0.000000580 0.000000909 -0.000000217 48 1 -0.000000488 0.000001043 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002227 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000531 RMS 0.000000143 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= -1.58D-10 DEPred=-7.89D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00000 0.00006 0.00013 0.00168 0.00255 Eigenvalues --- 0.00363 0.00561 0.00762 0.00881 0.00991 Eigenvalues --- 0.01142 0.01418 0.01549 0.01630 0.01735 Eigenvalues --- 0.01817 0.01866 0.01989 0.02032 0.02058 Eigenvalues --- 0.02115 0.02150 0.02170 0.02215 0.02284 Eigenvalues --- 0.02360 0.02396 0.02464 0.02646 0.02911 Eigenvalues --- 0.03068 0.03222 0.03311 0.03847 0.04008 Eigenvalues --- 0.04146 0.04605 0.04727 0.04922 0.05137 Eigenvalues --- 0.05348 0.05434 0.05753 0.05915 0.06260 Eigenvalues --- 0.06645 0.07182 0.08040 0.08846 0.09828 Eigenvalues --- 0.10474 0.11246 0.11594 0.12698 0.12780 Eigenvalues --- 0.13340 0.13707 0.13765 0.14340 0.14512 Eigenvalues --- 0.14902 0.15168 0.15452 0.15709 0.16005 Eigenvalues --- 0.16229 0.17460 0.17825 0.18034 0.18887 Eigenvalues --- 0.19333 0.19850 0.20079 0.20628 0.21462 Eigenvalues --- 0.21782 0.21831 0.22052 0.22595 0.23295 Eigenvalues --- 0.23633 0.23664 0.24703 0.25596 0.26061 Eigenvalues --- 0.26841 0.27638 0.28109 0.28477 0.28826 Eigenvalues --- 0.30815 0.31461 0.31915 0.32338 0.32683 Eigenvalues --- 0.33665 0.34013 0.34303 0.34512 0.34887 Eigenvalues --- 0.34984 0.35217 0.35327 0.35445 0.35605 Eigenvalues --- 0.35638 0.35886 0.36094 0.36415 0.36739 Eigenvalues --- 0.36984 0.38164 0.38420 0.38941 0.39406 Eigenvalues --- 0.40630 0.42079 0.43452 0.44263 0.44432 Eigenvalues --- 0.45244 0.45885 0.46522 0.46763 0.46814 Eigenvalues --- 0.48316 0.49815 0.49854 0.51228 0.51978 Eigenvalues --- 0.52988 0.54212 0.56220 0.58009 0.62041 Eigenvalues --- 0.64012 1.20019 1.31984 Eigenvalue 1 is 9.83D-07 Eigenvector: D67 D65 D74 D63 D5 1 0.20669 0.20326 -0.18664 0.18474 -0.18279 D76 D6 D68 D66 D53 1 -0.17802 -0.17710 0.17038 0.16695 0.16102 Eigenvalue 2 is 6.16D-05 Eigenvector: D63 D18 D65 D67 D19 1 0.25901 0.23325 0.22403 0.21579 0.20681 D17 A85 D6 D5 D7 1 0.20549 -0.20451 0.19639 0.19276 0.19040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 231 230 229 228 227 RFO step: Lambda=-1.34718881D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11235 0.08295 0.00577 0.77463 0.02430 Iteration 1 RMS(Cart)= 0.00026953 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 3.27889 0.00000 0.00000 -0.00002 -0.00002 3.27888 R2 3.24821 0.00000 0.00000 -0.00002 -0.00002 3.24819 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56251 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 -0.00003 -0.00003 2.64960 R6 1.83772 0.00000 0.00000 0.00001 0.00001 1.83773 R7 2.55477 0.00000 0.00000 0.00001 0.00001 2.55477 R8 2.54331 0.00000 0.00000 0.00001 0.00001 2.54332 R9 2.73141 0.00000 0.00000 0.00001 0.00001 2.73142 R10 2.49397 0.00000 0.00000 -0.00001 -0.00001 2.49396 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 -0.00003 -0.00003 2.49323 R13 2.46042 0.00000 0.00000 0.00002 0.00001 2.46043 R14 2.60680 0.00000 0.00000 -0.00001 -0.00001 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00001 0.00001 2.04205 R18 2.93602 0.00000 0.00000 0.00001 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00002 0.00002 2.06137 R20 2.06084 0.00000 0.00000 0.00001 0.00001 2.06086 R21 2.95600 0.00000 0.00000 -0.00001 -0.00001 2.95599 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 -0.00003 -0.00003 2.90148 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00002 0.00002 2.06458 R26 2.06323 0.00000 0.00000 -0.00001 -0.00001 2.06321 R27 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00001 0.00001 2.58124 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00001 0.00001 2.78696 R32 2.71373 0.00000 0.00000 0.00002 0.00002 2.71375 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00001 0.00001 2.64419 R35 2.61835 0.00000 0.00000 -0.00001 -0.00001 2.61834 R36 2.04967 0.00000 0.00000 0.00001 0.00001 2.04968 R37 2.64415 0.00000 0.00000 -0.00002 -0.00002 2.64413 R38 2.04839 0.00000 0.00000 0.00001 0.00001 2.04840 R39 2.64306 0.00000 0.00000 -0.00003 -0.00003 2.64303 R40 2.61952 0.00000 0.00000 -0.00001 -0.00001 2.61951 R41 2.04848 0.00000 0.00000 0.00001 0.00001 2.04849 R42 2.04768 0.00000 0.00000 0.00001 0.00001 2.04769 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00001 0.00001 2.63563 R45 2.61835 0.00000 0.00000 0.00001 0.00001 2.61836 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00001 0.00001 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 -0.00001 -0.00001 2.61558 R51 2.04748 0.00000 0.00000 -0.00001 -0.00001 2.04747 A1 1.56240 0.00000 0.00000 0.00002 0.00002 1.56242 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00001 0.00001 2.10774 A5 2.26041 0.00000 0.00000 -0.00002 -0.00002 2.26039 A6 1.78667 0.00000 0.00000 -0.00001 -0.00002 1.78666 A7 1.78515 0.00000 0.00000 0.00001 0.00001 1.78516 A8 1.95873 0.00000 0.00000 0.00002 0.00002 1.95875 A9 2.01091 0.00000 0.00000 0.00001 0.00001 2.01091 A10 2.12208 0.00000 0.00000 0.00001 0.00000 2.12209 A11 2.15017 0.00000 0.00000 -0.00001 -0.00001 2.15016 A12 1.92920 0.00000 0.00000 -0.00001 0.00000 1.92920 A13 2.14409 0.00000 0.00000 -0.00001 -0.00001 2.14408 A14 2.20988 0.00000 0.00000 0.00002 0.00002 2.20990 A15 1.95482 0.00000 0.00000 -0.00004 -0.00004 1.95478 A16 1.90521 0.00000 0.00000 -0.00003 -0.00002 1.90518 A17 1.85636 0.00000 0.00000 0.00002 0.00002 1.85638 A18 1.92897 0.00000 0.00000 -0.00001 -0.00001 1.92896 A19 1.91795 0.00000 0.00000 0.00003 0.00003 1.91798 A20 1.89844 0.00000 0.00000 0.00002 0.00002 1.89847 A21 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D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 -0.00003 -0.00003 -0.00870 D124 -3.13969 0.00000 0.00000 0.00001 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001395 0.000006 NO RMS Displacement 0.000270 0.000004 NO Predicted change in Energy=-1.589189D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989186 7.926379 6.668697 2 9 0 -2.028245 10.802313 2.836936 3 9 0 2.391356 9.503485 -0.018162 4 8 0 1.075302 8.398064 4.447087 5 7 0 1.119965 11.156216 5.091833 6 7 0 2.129475 10.893530 5.951832 7 7 0 2.734090 12.507209 4.485848 8 7 0 -0.506346 7.357972 6.483851 9 7 0 3.780644 4.283095 11.991516 10 6 0 3.068815 11.728219 5.548512 11 6 0 1.502053 12.113148 4.226014 12 6 0 -0.106926 10.393384 5.136767 13 6 0 -0.065902 9.168334 4.182055 14 6 0 -1.361390 8.310820 4.364381 15 6 0 -1.360370 7.093194 3.429061 16 6 0 -1.492549 7.854374 5.793774 17 6 0 -2.205915 7.240613 8.036442 18 6 0 -0.887150 7.011969 7.763762 19 6 0 2.993679 4.748263 11.278380 20 6 0 0.112543 6.436697 8.682836 21 6 0 -0.104788 6.412575 10.065355 22 6 0 0.834294 5.857462 10.919622 23 6 0 2.016757 5.322790 10.396451 24 6 0 2.249629 5.351175 9.017633 25 6 0 1.301595 5.905099 8.171518 26 6 0 0.050724 9.656799 2.740828 27 6 0 1.176604 9.341555 1.982587 28 6 0 1.295493 9.822031 0.688434 29 6 0 0.327171 10.619094 0.100276 30 6 0 -0.801642 10.940454 0.845696 31 6 0 -0.918440 10.458258 2.137823 32 1 0 4.028484 11.781661 6.042216 33 1 0 0.858305 12.484919 3.441740 34 1 0 0.938820 7.978647 5.313802 35 1 0 -2.220492 8.942543 4.126705 36 1 0 -2.753779 7.027943 8.942156 37 1 0 -1.005854 6.846928 10.484726 38 1 0 0.661573 5.844038 11.989653 39 1 0 3.167951 4.938704 8.615590 40 1 0 1.476299 5.924453 7.102280 41 1 0 1.956859 8.728948 2.413681 42 1 0 0.456403 10.978154 -0.913450 43 1 0 -1.591004 11.560270 0.437461 44 1 0 -0.943839 11.046283 4.885339 45 1 0 -0.221801 10.056726 6.167680 46 1 0 -0.473888 6.482373 3.610964 47 1 0 -2.250514 6.482285 3.596966 48 1 0 -1.354224 7.413560 2.384807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886389 0.000000 3 F 8.726487 5.419540 0.000000 4 O 4.655975 4.243231 4.784601 0.000000 5 N 5.459256 3.888577 5.519058 2.832860 0.000000 6 N 5.959745 5.195914 6.135278 3.098852 1.351929 7 N 7.648838 5.320283 5.424567 4.431495 2.190387 8 N 2.553771 5.242104 7.434788 2.780613 4.359961 9 N 9.350750 12.651076 13.168711 9.009453 10.095773 10 C 7.239350 5.847219 6.032931 4.034497 2.081768 11 C 6.608098 4.013829 5.061051 3.746043 1.345865 12 C 4.091497 3.024551 5.797122 2.419634 1.445405 13 C 4.033785 2.886178 4.877732 1.402108 2.487098 14 C 2.847347 2.997552 5.891709 2.439656 3.844813 15 C 3.720548 3.815001 5.636337 2.944751 5.042323 16 C 1.735108 4.209537 7.182122 2.950088 4.268503 17 C 1.718871 6.304930 9.546316 4.998955 5.921499 18 C 2.540447 6.320001 8.804237 4.095462 5.323767 19 C 8.194161 11.538164 12.271381 7.979209 9.101980 20 C 3.987058 7.603691 9.502923 4.766070 6.015319 21 C 4.706235 8.672919 10.837979 6.074513 6.981266 22 C 6.080278 9.898257 11.634133 6.957474 7.881721 23 C 6.762713 10.175140 11.228655 6.763029 7.935494 24 C 6.292405 9.285264 9.945217 5.617157 7.098348 25 C 4.975424 7.970464 9.011482 4.487478 6.090294 26 C 5.259616 2.375616 3.621338 2.354887 2.986428 27 C 6.427764 3.624194 2.346240 2.640871 3.600502 28 C 7.597073 4.077284 1.342262 4.025375 4.604431 29 C 7.835375 3.615365 2.349355 4.938365 5.082585 30 C 6.912115 2.342792 3.606435 4.791314 4.665705 31 C 5.588132 1.356024 4.063818 3.681319 3.656285 32 H 8.031399 6.922204 6.678208 4.765968 3.123122 33 H 6.782088 3.395455 4.817688 4.214285 2.134649 34 H 4.155442 4.786588 5.732786 0.972487 3.190459 35 H 2.843449 2.271389 6.226052 3.355795 4.121950 36 H 2.455854 7.214289 10.624877 6.061743 6.846424 37 H 4.434061 8.670584 11.353809 6.571933 7.223044 38 H 6.780617 10.751365 12.671674 7.973990 8.718331 39 H 7.115261 9.735256 9.797040 5.807130 7.434283 40 H 4.912867 7.366716 8.021689 3.650972 5.616068 41 H 6.573632 4.512099 2.588929 2.240841 3.710057 42 H 8.869857 4.502198 2.592341 5.981242 6.044455 43 H 7.347678 2.554048 4.505236 5.760715 5.401462 44 H 4.134925 2.330538 6.127648 3.358878 2.077021 45 H 3.528146 3.861735 6.737901 2.719205 2.041240 46 H 4.214452 4.655859 5.523341 2.601723 5.155400 47 H 3.473698 4.392003 6.613907 3.931154 5.953184 48 H 4.613870 3.484591 4.916444 3.335393 5.239951 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441933 6.403677 0.000000 9 N 9.105053 11.183308 7.626764 0.000000 10 C 1.319748 1.359456 5.723260 9.871620 0.000000 11 C 2.204444 1.319361 5.634110 11.260760 2.086125 12 C 2.432276 3.600461 3.344832 9.971782 3.469388 13 C 3.305766 4.368104 2.961362 9.982442 4.271613 14 C 4.623475 5.864928 2.476120 10.041727 5.719047 15 C 5.743338 6.869712 3.182955 10.375082 6.752275 16 C 4.730804 6.420593 1.302005 8.886653 5.989397 17 C 6.040282 8.046577 2.304962 7.760697 7.358749 18 C 5.239239 7.352262 1.379457 6.863597 6.542171 19 C 8.178219 10.315383 6.484464 1.159422 9.030882 20 C 5.602656 7.831879 2.463190 5.388909 6.823763 21 C 6.480120 8.736972 3.725882 4.831290 7.663531 22 C 7.191551 9.445729 4.870823 3.508357 8.264847 23 C 7.127445 9.330898 5.080989 2.595477 8.101781 24 C 6.334924 8.484138 4.247668 3.511237 7.305652 25 C 5.522394 7.695717 2.868398 4.834146 6.626610 26 C 4.020106 4.286068 4.427771 11.329793 4.613323 27 C 4.367092 4.325903 5.198875 11.512936 4.689611 28 C 5.435715 4.868274 6.550196 12.830255 5.513492 29 C 6.128974 5.347100 7.216627 13.909455 6.199198 30 C 5.887807 5.311010 6.686566 13.767610 6.141457 31 C 4.901623 4.801291 5.354396 12.542300 5.398501 32 H 2.098376 2.150385 6.350493 9.575181 1.080538 33 H 3.232484 2.146912 6.115742 12.202813 3.146020 34 H 3.212675 4.941292 1.960295 8.144012 4.318711 35 H 5.104865 6.114221 3.317423 10.935234 6.144778 36 H 6.908759 8.944145 3.347108 7.715664 8.216569 37 H 6.837572 9.056075 4.064194 5.635089 8.049605 38 H 8.006709 10.246964 5.828370 3.487858 9.050233 39 H 6.605603 8.632802 4.888520 3.493149 7.450793 40 H 5.142168 7.194472 2.523552 5.648778 6.215626 41 H 4.151352 4.378723 4.951085 10.715723 4.478755 42 H 7.066712 6.056259 8.291722 14.913501 7.010296 43 H 6.685416 5.999380 7.442756 14.673379 6.918451 44 H 3.256685 3.977570 4.043548 10.888489 4.123862 45 H 2.505060 4.191744 2.732069 9.125319 3.742381 46 H 5.631649 6.881511 3.003532 9.652540 6.619951 47 H 6.647464 7.869949 3.484688 10.567865 7.721634 48 H 6.080297 6.861045 4.186186 11.333823 6.941801 11 12 13 14 15 11 C 0.000000 12 C 2.525049 0.000000 13 C 3.336517 1.553675 0.000000 14 C 4.761947 2.550947 1.564244 0.000000 15 C 5.833398 3.921560 2.559072 1.535395 0.000000 16 C 5.437156 2.966173 2.521794 1.506224 2.487716 17 C 7.211795 4.770099 4.811659 3.916963 4.686645 18 C 6.651764 4.352450 4.260631 3.669838 4.361212 19 C 10.305452 8.899470 8.902578 8.914136 9.277298 20 C 7.349564 5.317720 5.267893 4.932937 5.495690 21 C 8.317233 6.335442 6.496840 6.138688 6.788235 22 C 9.186070 7.409582 7.560888 7.335610 7.902664 23 C 9.189568 7.608234 7.598972 7.531671 7.942533 24 C 8.321223 6.785156 6.581428 6.591791 6.877416 25 C 7.358468 5.598067 5.332406 5.231947 5.566734 26 C 3.216486 2.511560 1.526216 2.538040 3.006147 27 C 3.580588 3.564077 2.532091 3.629982 3.685600 28 C 4.219758 4.699031 3.806062 4.780729 4.691609 29 C 4.542495 5.060200 4.349729 5.134390 5.134255 30 C 4.255440 4.381233 3.848768 4.428254 4.667693 31 C 3.599721 3.107479 2.563125 3.124940 3.631288 32 H 3.129110 4.455196 5.201315 6.626659 7.605922 33 H 1.080607 2.859948 3.521642 4.816784 5.830383 34 H 4.312147 2.637401 1.925012 2.510518 3.102023 35 H 4.890801 2.755417 2.167095 1.092529 2.155599 36 H 8.137162 5.728264 5.870648 4.953841 5.686832 37 H 8.555357 6.479667 6.782041 6.303015 7.068856 38 H 10.014102 8.261308 8.516968 8.265723 8.884390 39 H 8.574161 7.251246 6.928478 7.068159 7.214403 40 H 6.824479 5.132367 4.629131 4.609047 4.785936 41 H 3.865774 3.800626 2.722457 3.871800 3.835452 42 H 5.366161 6.104458 5.432534 6.186642 6.103357 43 H 4.921972 5.064344 4.697795 5.102190 5.381229 44 H 2.748690 1.090832 2.189080 2.815759 4.233338 45 H 3.312191 1.090558 2.180883 2.756581 4.192719 46 H 5.999021 4.214113 2.776145 2.167606 1.091806 47 H 6.795887 4.718332 3.511370 2.173249 1.092593 48 H 5.799525 4.243629 2.822961 2.173440 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.432110 0.000000 18 C 2.226434 1.365934 0.000000 19 C 7.736606 6.614964 5.704186 0.000000 20 C 3.596221 2.537588 1.474794 4.229493 0.000000 21 C 4.717104 3.035930 2.503736 3.720465 1.399705 22 C 5.972954 4.412336 3.775673 2.453970 2.420672 23 C 6.317339 5.203714 4.268143 1.436057 2.793438 24 C 5.537433 4.938075 3.764281 2.455217 2.420245 25 C 4.154585 3.755591 2.486368 3.722098 1.399245 26 C 3.866640 6.242909 5.753659 10.278351 6.758723 27 C 4.884795 7.246003 6.565671 10.526721 7.379956 28 C 6.140794 8.539134 7.919637 11.864819 8.761867 29 C 6.585665 8.989627 8.556573 12.904532 9.549809 30 C 5.872369 8.207779 7.956126 12.711750 9.085170 31 C 4.525018 6.841385 6.597657 11.465536 7.750682 32 H 6.779905 7.966542 7.062375 8.829322 7.132749 33 H 5.700923 7.616001 7.188857 11.217335 8.037800 34 H 2.481404 4.224550 3.204830 7.087597 3.796147 35 H 2.119701 4.264132 4.328175 9.794183 5.699179 36 H 3.490845 1.079676 2.207526 6.609701 2.938131 37 H 4.822535 2.754855 2.728547 4.585907 2.160071 38 H 6.860803 5.079448 4.649813 2.673078 3.404074 39 H 6.179323 5.874746 4.633345 2.675274 3.403532 40 H 3.775028 4.020403 2.684426 4.596268 2.149508 41 H 4.907985 7.152571 6.297600 9.772602 6.925187 42 H 7.651357 10.057719 9.634820 13.924440 10.622229 43 H 6.514096 8.762538 8.652002 13.599569 9.855925 44 H 3.363721 5.099550 4.956230 9.800004 6.065080 45 H 2.570012 3.919116 3.501529 8.039797 4.420678 46 H 2.772131 4.812453 4.206779 8.591882 5.105866 47 H 2.698723 4.503998 4.416052 9.461105 5.608225 48 H 3.440132 5.718066 5.414111 10.252010 6.539941 21 22 23 24 25 21 C 0.000000 22 C 1.385568 0.000000 23 C 2.407946 1.399214 0.000000 24 C 2.787036 2.424265 1.398633 0.000000 25 C 2.412895 2.787959 2.408499 1.386186 0.000000 26 C 8.012357 9.052161 9.014293 7.922869 6.718059 27 C 8.692067 9.598264 9.362127 8.158822 7.080093 28 C 10.075308 10.982155 10.724224 9.501289 8.446238 29 C 10.825165 11.831676 11.701143 10.534043 9.397670 30 C 10.295116 11.401626 11.433216 10.360060 9.134882 31 C 8.937301 10.067740 10.158412 9.135138 7.878152 32 H 7.880144 8.311923 8.045087 7.305380 6.819372 33 H 9.037322 9.992121 10.050179 9.160604 8.115500 34 H 5.110671 5.994629 5.835139 4.726541 3.549331 35 H 6.792975 8.061834 8.388480 7.536649 6.163738 36 H 2.942347 4.260829 5.270723 5.277436 4.277933 37 H 1.084645 2.134086 3.386290 3.871409 3.400337 38 H 2.147898 1.083965 2.155578 3.405546 3.871888 39 H 3.871038 3.405677 2.155049 1.084014 2.148117 40 H 3.393805 3.871532 3.391999 2.143656 1.083590 41 H 8.256155 9.047465 8.679292 7.423425 6.446408 42 H 11.903512 12.899065 12.740945 11.554434 10.439678 43 H 11.018346 12.177018 12.292419 11.265996 10.008182 44 H 7.000559 8.154642 8.479142 7.727117 6.501747 45 H 5.337171 6.428849 6.730808 6.030953 4.855111 46 H 6.465313 7.451063 7.320572 6.158671 4.927904 47 H 6.815355 7.970429 8.110920 7.135427 5.820408 48 H 7.845629 8.947297 8.939870 7.825316 6.543306 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406049 1.385578 0.000000 29 C 2.823996 2.428320 1.385238 0.000000 30 C 2.442504 2.786119 2.381927 1.390376 0.000000 31 C 1.394716 2.379145 2.721583 2.393536 1.384105 32 H 5.588987 5.528827 6.322371 7.096333 7.144338 33 H 3.023529 3.480111 3.855230 3.863779 3.446772 34 H 3.197671 3.607083 4.991924 5.875962 5.636087 35 H 2.754857 4.036918 4.995734 5.051093 4.095095 36 H 7.296066 8.320835 9.608718 10.028333 9.201697 37 H 8.305401 9.125384 10.493558 11.128477 10.474232 38 H 10.022527 10.613164 11.997660 12.816797 12.341079 39 H 8.154162 8.206539 9.496988 10.622967 10.590086 40 H 5.914806 6.162601 7.507412 8.508126 8.336313 41 H 2.145060 1.081631 2.146791 3.402995 3.867643 42 H 3.906955 3.403553 2.146328 1.083173 2.163028 43 H 3.409394 3.869078 3.378805 2.163077 1.083475 44 H 2.742034 3.978485 4.911966 4.969385 4.043530 45 H 3.460856 4.470124 5.690290 6.118090 5.425929 46 H 3.333067 3.681122 4.777574 5.484440 5.256293 47 H 4.013254 4.746239 5.673414 5.998708 5.435438 48 H 2.670721 3.206873 3.962249 4.280376 3.887569 31 32 33 34 35 31 C 0.000000 32 H 6.439545 0.000000 33 H 2.994057 4.160179 0.000000 34 H 4.436747 4.953739 4.880326 0.000000 35 H 2.819287 7.125971 4.743057 3.509920 0.000000 36 H 7.838015 8.775339 8.548702 5.263466 5.209477 37 H 9.095061 8.332589 9.212257 5.639237 6.803776 38 H 10.992999 9.053368 10.826211 7.014301 8.929333 39 H 9.440632 7.361307 9.436554 5.011196 8.075651 40 H 7.136946 6.476440 7.537983 2.776194 5.623982 41 H 3.366594 5.174646 4.046115 3.163867 4.519992 42 H 3.386849 7.860450 4.625963 6.928811 6.059095 43 H 2.134948 7.939832 3.984944 6.557951 4.567194 44 H 2.809851 5.157824 2.720547 3.624689 2.575089 45 H 4.109292 4.588689 3.807033 2.528746 3.066227 46 H 4.263265 7.366465 6.150929 2.670999 3.060890 47 H 4.439806 8.572541 6.761691 3.918989 2.516823 48 H 3.085627 7.837761 5.633034 3.762497 2.474352 36 37 38 39 40 36 H 0.000000 37 H 2.338275 0.000000 38 H 4.727949 2.459860 0.000000 39 H 6.287961 4.955365 4.299519 0.000000 40 H 4.743036 4.295694 4.955468 2.474570 0.000000 41 H 8.228275 8.801218 10.084628 7.368607 5.484441 42 H 11.092447 12.211618 13.888532 11.603019 9.530582 43 H 9.706897 11.113303 13.084439 11.548791 9.251518 44 H 5.990050 6.999397 8.950530 8.253733 6.083176 45 H 4.825158 5.436398 7.240336 6.608845 4.564285 46 H 5.823844 6.903947 8.479339 6.379043 4.037796 47 H 5.396487 7.008807 8.906448 7.545131 5.146605 48 H 6.716121 8.127184 9.938809 8.086881 5.699461 41 42 43 44 45 41 H 0.000000 42 H 4.287201 0.000000 43 H 4.950672 2.521050 0.000000 44 H 4.460177 5.965842 4.524005 0.000000 45 H 4.538949 7.172962 6.080359 1.773404 0.000000 46 H 3.519818 6.445759 6.091313 4.761739 4.401857 47 H 4.914229 6.919833 6.016922 4.919083 4.847770 48 H 3.562913 5.182972 4.587311 4.429193 4.751720 46 47 48 46 H 0.000000 47 H 1.776681 0.000000 48 H 1.773573 1.771987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327646 0.0729489 0.0654677 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5883580802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5459067526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000299 0.000126 -0.000134 Rot= 1.000000 -0.000005 -0.000003 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3439 1030. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2936 914. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714748 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007355 0.000001946 -0.000003619 2 9 -0.000001325 0.000000692 0.000001784 3 9 0.000000487 0.000000434 0.000000349 4 8 -0.000000452 -0.000014429 0.000006960 5 7 -0.000001298 -0.000009180 -0.000001224 6 7 -0.000009237 0.000007357 0.000001426 7 7 0.000017097 0.000005040 -0.000001494 8 7 0.000002722 0.000001642 -0.000005329 9 7 -0.000002623 -0.000000888 -0.000005291 10 6 0.000012048 -0.000004211 -0.000002234 11 6 -0.000019531 -0.000000329 0.000005237 12 6 -0.000001629 0.000007877 -0.000005101 13 6 -0.000002017 0.000014554 0.000003813 14 6 -0.000004888 -0.000000925 0.000002819 15 6 -0.000010882 -0.000002161 -0.000011010 16 6 0.000008420 0.000000050 0.000013433 17 6 0.000004877 -0.000002589 0.000002195 18 6 -0.000007432 -0.000000732 0.000000187 19 6 -0.000000719 0.000003138 0.000001643 20 6 0.000003297 0.000007007 -0.000005285 21 6 -0.000004658 0.000003225 -0.000001494 22 6 -0.000005205 -0.000001070 0.000006152 23 6 0.000012990 -0.000008636 0.000013016 24 6 0.000003308 -0.000007068 -0.000010129 25 6 -0.000005698 -0.000001779 -0.000006300 26 6 -0.000004120 -0.000002524 -0.000006971 27 6 -0.000002646 0.000002616 -0.000009223 28 6 -0.000001342 0.000003308 0.000004336 29 6 -0.000000056 -0.000001507 0.000001103 30 6 0.000004463 0.000001039 -0.000003089 31 6 0.000004825 -0.000000792 0.000009807 32 1 0.000000076 0.000000911 0.000003149 33 1 0.000002784 0.000000782 0.000003846 34 1 0.000001929 0.000001371 -0.000003700 35 1 0.000005599 -0.000002607 0.000002511 36 1 0.000000386 0.000000263 -0.000000695 37 1 0.000000855 -0.000001838 -0.000004312 38 1 0.000000230 -0.000003753 -0.000003185 39 1 -0.000003004 -0.000000021 -0.000000785 40 1 -0.000000665 0.000000970 0.000002022 41 1 -0.000000551 0.000000404 0.000000574 42 1 -0.000001014 0.000001118 0.000001538 43 1 -0.000000714 0.000003018 -0.000000578 44 1 0.000002163 -0.000004611 0.000005483 45 1 0.000001834 0.000002104 -0.000004308 46 1 0.000003215 -0.000002450 0.000000158 47 1 0.000004515 0.000002625 0.000001207 48 1 0.000000940 0.000000608 0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019531 RMS 0.000005263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018208 RMS 0.000003072 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 DE= 8.12D-09 DEPred=-1.59D-10 R=-5.11D+01 Trust test=-5.11D+01 RLast= 1.08D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00001 0.00006 0.00085 0.00178 0.00210 Eigenvalues --- 0.00351 0.00470 0.00730 0.00766 0.00853 Eigenvalues --- 0.00986 0.01192 0.01451 0.01624 0.01659 Eigenvalues --- 0.01764 0.01845 0.01951 0.02022 0.02050 Eigenvalues --- 0.02071 0.02143 0.02160 0.02186 0.02253 Eigenvalues --- 0.02331 0.02370 0.02401 0.02508 0.02678 Eigenvalues --- 0.02824 0.03160 0.03306 0.03795 0.03978 Eigenvalues --- 0.04204 0.04363 0.04557 0.04889 0.05001 Eigenvalues --- 0.05131 0.05366 0.05451 0.05927 0.06003 Eigenvalues --- 0.06726 0.07319 0.07716 0.08595 0.09654 Eigenvalues --- 0.09813 0.10947 0.11191 0.12395 0.12755 Eigenvalues --- 0.13155 0.13499 0.13778 0.14281 0.14412 Eigenvalues --- 0.14904 0.15318 0.15659 0.15712 0.16092 Eigenvalues --- 0.16305 0.17012 0.17534 0.17781 0.18250 Eigenvalues --- 0.19245 0.19614 0.20383 0.20750 0.21121 Eigenvalues --- 0.21340 0.21636 0.22207 0.22623 0.23040 Eigenvalues --- 0.23267 0.23560 0.24667 0.24877 0.25928 Eigenvalues --- 0.26366 0.27070 0.27742 0.28026 0.28957 Eigenvalues --- 0.30011 0.30334 0.31380 0.31932 0.32528 Eigenvalues --- 0.32774 0.33819 0.34102 0.34303 0.34680 Eigenvalues --- 0.34958 0.35085 0.35327 0.35422 0.35576 Eigenvalues --- 0.35612 0.35737 0.35949 0.36327 0.36452 Eigenvalues --- 0.36735 0.37309 0.37664 0.38570 0.38929 Eigenvalues --- 0.40016 0.41017 0.42665 0.43111 0.43846 Eigenvalues --- 0.44742 0.44949 0.45479 0.46014 0.46538 Eigenvalues --- 0.47225 0.48906 0.49660 0.50194 0.51395 Eigenvalues --- 0.52626 0.52999 0.54909 0.56073 0.56878 Eigenvalues --- 0.64157 0.86172 1.24695 Eigenvalue 1 is 8.78D-06 Eigenvector: D16 D14 D15 D65 D63 1 0.23902 0.23243 0.22958 0.22048 0.19292 D67 D13 D34 D42 D55 1 0.18940 0.17067 0.15431 -0.15188 0.12471 Eigenvalue 2 is 6.07D-05 Eigenvector: D63 D18 D17 D65 D19 1 -0.29240 -0.27038 -0.25852 -0.25705 -0.25698 D67 A85 D64 D9 D13 1 -0.25553 0.18276 -0.16941 -0.15072 0.14872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 232 231 230 229 228 RFO step: Lambda=-4.59193614D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00776 0.13287 0.24657 0.00616 0.60664 Iteration 1 RMS(Cart)= 0.00025569 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 3.27888 0.00000 0.00002 -0.00002 0.00000 3.27888 R2 3.24819 0.00000 0.00002 0.00000 0.00001 3.24821 R3 2.56251 0.00000 0.00000 0.00000 0.00000 2.56251 R4 2.53651 0.00000 0.00000 0.00001 0.00001 2.53651 R5 2.64960 0.00001 0.00003 0.00002 0.00005 2.64965 R6 1.83773 0.00000 -0.00001 -0.00002 -0.00003 1.83771 R7 2.55477 0.00000 -0.00001 -0.00002 -0.00002 2.55475 R8 2.54332 0.00000 -0.00001 0.00000 0.00000 2.54331 R9 2.73142 0.00000 -0.00001 -0.00001 -0.00001 2.73141 R10 2.49396 0.00001 0.00001 0.00001 0.00002 2.49398 R11 2.56900 0.00000 0.00000 -0.00003 -0.00002 2.56898 R12 2.49323 0.00002 0.00003 0.00001 0.00005 2.49328 R13 2.46043 -0.00001 -0.00002 0.00002 0.00000 2.46043 R14 2.60680 0.00000 0.00001 0.00002 0.00003 2.60682 R15 2.19099 0.00000 0.00000 0.00000 -0.00001 2.19098 R16 2.04192 0.00000 0.00000 -0.00001 -0.00001 2.04191 R17 2.04205 0.00000 -0.00001 0.00003 0.00002 2.04207 R18 2.93602 0.00000 -0.00001 -0.00001 -0.00001 2.93601 R19 2.06137 -0.00001 -0.00002 0.00001 -0.00001 2.06136 R20 2.06086 -0.00001 -0.00001 -0.00001 -0.00002 2.06084 R21 2.95599 0.00000 0.00001 -0.00004 -0.00002 2.95597 R22 2.88413 0.00000 0.00000 -0.00002 -0.00002 2.88411 R23 2.90148 0.00001 0.00003 0.00000 0.00003 2.90150 R24 2.84635 0.00000 0.00000 -0.00001 -0.00001 2.84634 R25 2.06458 -0.00001 -0.00002 0.00002 0.00000 2.06458 R26 2.06321 0.00000 0.00001 0.00000 0.00001 2.06323 R27 2.06470 0.00000 -0.00001 0.00001 -0.00001 2.06469 R28 2.06416 0.00000 0.00000 -0.00001 -0.00001 2.06415 R29 2.58124 0.00000 -0.00001 -0.00002 -0.00003 2.58121 R30 2.04029 0.00000 0.00000 -0.00002 -0.00002 2.04027 R31 2.78696 0.00000 -0.00001 -0.00002 -0.00003 2.78693 R32 2.71375 -0.00001 -0.00002 -0.00004 -0.00006 2.71370 R33 2.64506 0.00000 0.00000 0.00001 0.00001 2.64506 R34 2.64419 0.00000 -0.00001 -0.00002 -0.00002 2.64417 R35 2.61834 0.00001 0.00001 -0.00001 0.00000 2.61834 R36 2.04968 0.00000 -0.00001 0.00000 -0.00001 2.04967 R37 2.64413 0.00001 0.00002 -0.00002 0.00000 2.64413 R38 2.04840 0.00000 -0.00001 0.00000 -0.00001 2.04839 R39 2.64303 0.00001 0.00003 -0.00002 0.00001 2.64304 R40 2.61951 0.00001 0.00001 0.00000 0.00001 2.61952 R41 2.04849 0.00000 -0.00001 0.00000 -0.00001 2.04848 R42 2.04769 0.00000 -0.00001 0.00001 0.00000 2.04769 R43 2.63338 0.00000 0.00000 -0.00001 -0.00001 2.63338 R44 2.63563 -0.00001 -0.00001 0.00000 -0.00002 2.63561 R45 2.61836 -0.00001 -0.00001 -0.00001 -0.00002 2.61834 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61772 0.00000 0.00000 0.00001 0.00001 2.61773 R48 2.62743 0.00000 -0.00001 0.00001 0.00001 2.62744 R49 2.04690 0.00000 0.00000 0.00001 0.00000 2.04690 R50 2.61558 0.00000 0.00001 -0.00001 0.00001 2.61559 R51 2.04747 0.00000 0.00001 0.00001 0.00001 2.04748 A1 1.56242 -0.00001 -0.00002 0.00002 0.00000 1.56242 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00001 0.00000 1.91282 A4 2.10774 0.00000 -0.00001 -0.00002 -0.00003 2.10771 A5 2.26039 0.00000 0.00002 0.00002 0.00004 2.26043 A6 1.78666 0.00001 0.00001 0.00001 0.00002 1.78668 A7 1.78516 0.00000 -0.00001 0.00002 0.00001 1.78517 A8 1.95875 -0.00001 -0.00002 0.00001 -0.00001 1.95874 A9 2.01091 0.00000 -0.00001 -0.00001 -0.00002 2.01090 A10 2.12209 0.00000 -0.00001 0.00000 -0.00001 2.12208 A11 2.15016 0.00000 0.00001 0.00001 0.00002 2.15019 A12 1.92920 0.00000 0.00001 -0.00002 -0.00001 1.92918 A13 2.14408 0.00000 0.00001 0.00001 0.00002 2.14410 A14 2.20990 0.00000 -0.00002 0.00001 -0.00001 2.20989 A15 1.95478 0.00001 0.00004 0.00000 0.00004 1.95482 A16 1.90518 0.00000 0.00003 -0.00004 -0.00001 1.90517 A17 1.85638 0.00000 -0.00002 -0.00001 -0.00003 1.85635 A18 1.92896 0.00000 0.00001 0.00002 0.00003 1.92899 A19 1.91798 0.00000 -0.00003 0.00000 -0.00003 1.91795 A20 1.89847 0.00000 -0.00002 0.00002 0.00000 1.89847 A21 1.91612 0.00000 0.00003 -0.00001 0.00002 1.91614 A22 1.92931 -0.00001 -0.00005 0.00001 -0.00004 1.92927 A23 1.86725 0.00000 0.00001 -0.00001 0.00000 1.86725 A24 1.91639 0.00000 0.00001 0.00000 0.00001 1.91640 A25 1.90703 0.00000 0.00002 0.00000 0.00002 1.90705 A26 1.92709 0.00000 -0.00003 0.00002 -0.00001 1.92708 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00001 0.00001 0.00001 1.92716 A29 1.88484 0.00000 -0.00001 0.00000 -0.00001 1.88483 A30 1.91541 0.00000 0.00003 -0.00003 0.00000 1.91541 A31 1.90345 0.00000 -0.00001 0.00005 0.00004 1.90349 A32 1.88936 0.00000 -0.00002 -0.00003 -0.00005 1.88931 A33 1.92061 0.00000 -0.00001 -0.00002 -0.00003 1.92058 A34 1.92758 0.00000 -0.00001 -0.00001 -0.00001 1.92757 A35 1.92814 0.00000 0.00000 0.00002 0.00003 1.92816 A36 1.89977 0.00000 -0.00001 -0.00002 -0.00003 1.89975 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89177 0.00000 0.00003 0.00001 0.00004 1.89181 A39 1.98440 0.00001 0.00002 -0.00002 0.00000 1.98440 A40 2.14249 -0.00001 -0.00005 -0.00004 -0.00009 2.14240 A41 2.15622 0.00000 0.00003 0.00006 0.00009 2.15631 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 -0.00001 -0.00001 2.11164 A44 2.24516 0.00000 0.00000 0.00001 0.00001 2.24517 A45 1.99299 0.00000 0.00002 -0.00001 0.00001 1.99299 A46 2.08166 0.00000 -0.00001 -0.00002 -0.00003 2.08163 A47 2.20847 0.00000 -0.00001 0.00003 0.00002 2.20850 A48 2.11415 -0.00001 -0.00002 -0.00002 -0.00004 2.11411 A49 2.09035 0.00000 0.00002 0.00002 0.00004 2.09039 A50 2.07869 0.00000 0.00000 -0.00001 0.00000 2.07868 A51 2.10673 0.00000 0.00001 0.00000 0.00001 2.10674 A52 2.09900 0.00000 -0.00003 0.00001 -0.00001 2.09899 A53 2.07728 0.00000 0.00002 -0.00001 0.00001 2.07729 A54 2.08901 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10086 0.00000 0.00001 -0.00001 0.00000 2.10086 A56 2.09327 0.00000 -0.00001 0.00001 0.00000 2.09327 A57 2.09226 0.00000 0.00001 0.00004 0.00005 2.09231 A58 2.09472 0.00000 0.00001 -0.00004 -0.00003 2.09469 A59 2.09620 0.00000 -0.00002 0.00000 -0.00001 2.09618 A60 2.08976 0.00000 0.00001 0.00000 0.00001 2.08977 A61 2.09319 0.00000 0.00000 0.00002 0.00002 2.09321 A62 2.10023 0.00000 -0.00001 -0.00002 -0.00003 2.10020 A63 2.10592 0.00000 0.00000 0.00000 0.00000 2.10592 A64 2.08381 0.00000 0.00000 0.00003 0.00002 2.08384 A65 2.09345 0.00000 0.00000 -0.00003 -0.00003 2.09342 A66 2.09804 0.00001 0.00002 0.00001 0.00003 2.09807 A67 2.14015 0.00000 -0.00002 -0.00002 -0.00004 2.14011 A68 2.04448 0.00000 0.00000 0.00001 0.00001 2.04449 A69 2.09335 0.00000 0.00001 -0.00001 0.00000 2.09335 A70 2.08758 0.00000 -0.00001 -0.00001 -0.00002 2.08755 A71 2.10222 0.00000 0.00001 0.00001 0.00002 2.10225 A72 2.07082 0.00000 0.00000 0.00002 0.00002 2.07084 A73 2.07573 0.00000 0.00001 -0.00002 -0.00001 2.07572 A74 2.13664 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.09984 0.00000 0.00001 0.00001 0.00002 2.09986 A77 2.11999 0.00000 -0.00001 -0.00001 -0.00002 2.11998 A78 2.08115 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11965 0.00000 -0.00001 -0.00002 -0.00003 2.11962 A80 2.08238 0.00000 0.00001 0.00002 0.00003 2.08241 A81 2.08473 0.00000 0.00001 0.00001 0.00001 2.08474 A82 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 A83 2.14739 0.00000 -0.00001 0.00000 -0.00001 2.14738 A84 3.14021 0.00000 0.00004 0.00003 0.00007 3.14027 A85 3.14359 0.00000 -0.00001 0.00012 0.00012 3.14370 D1 -0.00052 0.00000 0.00002 -0.00005 -0.00004 -0.00055 D2 3.12898 0.00000 -0.00004 0.00008 0.00004 3.12901 D3 0.00836 0.00000 -0.00001 0.00001 0.00001 0.00836 D4 -3.11070 0.00000 -0.00002 0.00009 0.00007 -3.11063 D5 1.21940 0.00000 -0.00018 -0.00005 -0.00023 1.21916 D6 -0.89738 0.00000 -0.00019 -0.00004 -0.00023 -0.89760 D7 -2.99632 0.00000 -0.00013 -0.00006 -0.00020 -2.99651 D8 0.00649 0.00000 -0.00008 -0.00003 -0.00012 0.00637 D9 3.08281 0.00000 0.00001 0.00004 0.00005 3.08286 D10 -0.00817 0.00000 0.00009 0.00003 0.00012 -0.00805 D11 3.13782 0.00000 0.00006 0.00001 0.00006 3.13788 D12 -3.07705 0.00000 -0.00002 -0.00005 -0.00007 -3.07712 D13 0.06893 0.00000 -0.00004 -0.00008 -0.00012 0.06881 D14 -1.60387 0.00000 0.00005 -0.00017 -0.00012 -1.60399 D15 2.53732 0.00000 -0.00001 -0.00016 -0.00017 2.53715 D16 0.49179 0.00000 0.00002 -0.00017 -0.00015 0.49164 D17 1.45799 0.00000 0.00016 -0.00008 0.00009 1.45808 D18 -0.68400 0.00000 0.00011 -0.00007 0.00004 -0.68397 D19 -2.72953 0.00000 0.00013 -0.00008 0.00006 -2.72948 D20 -0.00297 0.00000 0.00005 0.00003 0.00008 -0.00289 D21 3.13190 0.00000 -0.00004 -0.00003 -0.00007 3.13182 D22 -0.00170 0.00000 0.00000 -0.00001 -0.00002 -0.00171 D23 -3.13644 0.00000 0.00010 0.00005 0.00014 -3.13630 D24 0.00583 0.00000 -0.00005 -0.00001 -0.00006 0.00577 D25 -3.14036 0.00000 -0.00002 0.00001 -0.00001 -3.14037 D26 -0.00749 0.00000 -0.00002 0.00008 0.00005 -0.00744 D27 -3.13688 0.00000 0.00004 -0.00005 -0.00002 -3.13690 D28 0.01435 0.00000 0.00002 -0.00007 -0.00005 0.01430 D29 -3.13855 0.00000 0.00003 -0.00006 -0.00003 -3.13858 D30 0.92957 0.00000 0.00012 -0.00007 0.00005 0.92963 D31 3.05409 0.00000 0.00009 -0.00007 0.00002 3.05411 D32 -1.11314 0.00000 0.00007 -0.00005 0.00002 -1.11312 D33 3.05801 0.00001 0.00019 -0.00010 0.00008 3.05809 D34 -1.10066 0.00000 0.00015 -0.00011 0.00005 -1.10061 D35 1.01529 0.00000 0.00014 -0.00008 0.00006 1.01535 D36 -1.12975 0.00000 0.00014 -0.00006 0.00008 -1.12967 D37 0.99477 0.00000 0.00011 -0.00007 0.00005 0.99482 D38 3.11072 0.00000 0.00010 -0.00004 0.00006 3.11077 D39 -1.03090 0.00000 0.00001 0.00007 0.00008 -1.03081 D40 1.10086 0.00000 0.00005 0.00004 0.00009 1.10095 D41 -3.11965 0.00000 0.00003 0.00001 0.00004 -3.11961 D42 3.13568 0.00000 -0.00001 0.00009 0.00008 3.13576 D43 -1.01575 0.00000 0.00004 0.00005 0.00009 -1.01566 D44 1.04692 0.00000 0.00001 0.00002 0.00004 1.04696 D45 1.03183 0.00000 -0.00002 0.00008 0.00006 1.03189 D46 -3.11960 0.00000 0.00002 0.00005 0.00007 -3.11953 D47 -1.05693 0.00000 0.00000 0.00002 0.00001 -1.05691 D48 -0.03453 0.00000 0.00005 0.00001 0.00007 -0.03447 D49 -3.14067 0.00000 0.00008 0.00005 0.00013 -3.14054 D50 2.03885 0.00000 0.00011 -0.00001 0.00010 2.03895 D51 -1.06729 0.00000 0.00014 0.00003 0.00017 -1.06712 D52 -2.13490 0.00000 0.00012 0.00000 0.00012 -2.13477 D53 1.04215 0.00000 0.00015 0.00004 0.00019 1.04234 D54 1.00288 0.00000 -0.00009 -0.00006 -0.00014 1.00274 D55 3.10074 0.00000 -0.00011 -0.00009 -0.00020 3.10054 D56 -1.08971 0.00000 -0.00008 -0.00006 -0.00014 -1.08985 D57 -1.13565 0.00000 -0.00012 -0.00005 -0.00016 -1.13581 D58 0.96220 0.00000 -0.00014 -0.00008 -0.00022 0.96198 D59 3.05494 0.00000 -0.00011 -0.00005 -0.00016 3.05478 D60 3.08055 0.00000 -0.00010 -0.00002 -0.00013 3.08042 D61 -1.10478 0.00000 -0.00013 -0.00006 -0.00019 -1.10496 D62 0.98796 0.00000 -0.00010 -0.00003 -0.00012 0.98783 D63 2.36399 0.00000 0.00026 -0.00022 0.00004 2.36403 D64 -0.79089 0.00000 0.00020 -0.00008 0.00012 -0.79077 D65 -1.77159 0.00000 0.00028 -0.00023 0.00005 -1.77154 D66 1.35672 0.00000 0.00022 -0.00009 0.00013 1.35684 D67 0.30409 0.00000 0.00027 -0.00021 0.00007 0.30416 D68 -2.85079 0.00000 0.00021 -0.00006 0.00015 -2.85065 D69 -0.01444 0.00000 0.00000 0.00003 0.00002 -0.01442 D70 3.13943 0.00000 -0.00002 0.00002 0.00000 3.13943 D71 3.10242 0.00000 0.00001 -0.00005 -0.00004 3.10237 D72 -0.02690 0.00000 -0.00001 -0.00006 -0.00007 -0.02696 D73 2.83050 0.00000 -0.00015 0.00006 -0.00008 2.83041 D74 -0.31009 0.00000 -0.00022 0.00004 -0.00018 -0.31027 D75 -0.32394 0.00000 -0.00013 0.00007 -0.00006 -0.32400 D76 2.81866 0.00000 -0.00020 0.00004 -0.00016 2.81851 D77 3.12989 0.00000 -0.00001 0.00000 0.00000 3.12989 D78 -0.03200 0.00000 0.00000 0.00004 0.00004 -0.03196 D79 -0.01271 0.00000 0.00006 0.00003 0.00009 -0.01261 D80 3.10860 0.00000 0.00007 0.00007 0.00013 3.10873 D81 -3.13348 0.00000 0.00000 0.00000 -0.00001 -3.13349 D82 0.00274 0.00000 0.00005 -0.00001 0.00004 0.00277 D83 0.00910 0.00000 -0.00007 -0.00003 -0.00010 0.00900 D84 -3.13787 0.00000 -0.00002 -0.00004 -0.00006 -3.13792 D85 0.00726 0.00000 0.00002 0.00001 0.00002 0.00729 D86 3.13876 0.00000 0.00001 0.00001 0.00002 3.13879 D87 -3.11429 0.00000 0.00001 -0.00003 -0.00002 -3.11431 D88 0.01721 0.00000 0.00001 -0.00003 -0.00002 0.01719 D89 3.13998 0.00000 -0.00013 -0.00004 -0.00017 3.13981 D90 0.00190 0.00000 -0.00009 -0.00004 -0.00013 0.00176 D91 0.00843 0.00000 -0.00012 -0.00004 -0.00017 0.00826 D92 -3.12965 0.00000 -0.00009 -0.00005 -0.00013 -3.12978 D93 3.13966 0.00000 0.00012 0.00004 0.00016 3.13982 D94 0.00047 0.00000 0.00007 0.00005 0.00012 0.00060 D95 -0.00545 0.00000 0.00008 0.00004 0.00013 -0.00532 D96 3.13855 0.00000 0.00004 0.00005 0.00009 3.13864 D97 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D98 -3.13631 0.00000 -0.00005 0.00000 -0.00005 -3.13636 D99 3.13906 0.00000 0.00004 -0.00002 0.00003 3.13909 D100 0.00287 0.00000 -0.00001 -0.00001 -0.00002 0.00286 D101 -3.10719 0.00000 0.00003 0.00003 0.00006 -3.10713 D102 0.02515 0.00000 0.00001 0.00000 0.00001 0.02516 D103 0.00084 0.00000 0.00001 -0.00001 0.00000 0.00084 D104 3.13318 0.00000 -0.00002 -0.00003 -0.00005 3.13313 D105 -0.02549 0.00000 -0.00005 0.00002 -0.00004 -0.02552 D106 3.10531 0.00000 -0.00002 0.00001 -0.00001 3.10530 D107 -3.13265 0.00000 -0.00003 0.00005 0.00002 -3.13262 D108 -0.00186 0.00000 0.00001 0.00005 0.00006 -0.00180 D109 3.14049 0.00000 -0.00001 -0.00005 -0.00005 3.14043 D110 0.00076 0.00000 -0.00003 -0.00005 -0.00007 0.00068 D111 0.00823 0.00000 0.00001 -0.00002 0.00000 0.00823 D112 -3.13150 0.00000 0.00000 -0.00002 -0.00002 -3.13152 D113 -3.14112 0.00000 0.00001 0.00006 0.00007 -3.14105 D114 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00086 D115 -0.00139 0.00000 0.00003 0.00006 0.00009 -0.00131 D116 3.13886 0.00000 0.00002 0.00001 0.00003 3.13888 D117 0.00040 0.00000 -0.00002 -0.00001 -0.00003 0.00037 D118 3.14132 0.00000 -0.00001 -0.00006 -0.00007 3.14125 D119 -3.13983 0.00000 -0.00001 0.00003 0.00003 -3.13980 D120 0.00109 0.00000 0.00000 -0.00001 -0.00001 0.00108 D121 3.13223 0.00000 0.00003 -0.00004 -0.00001 3.13222 D122 0.00124 0.00000 0.00000 -0.00004 -0.00004 0.00120 D123 -0.00870 0.00000 0.00003 0.00000 0.00003 -0.00867 D124 -3.13969 0.00000 -0.00001 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000924 0.000006 NO RMS Displacement 0.000256 0.000004 NO Predicted change in Energy=-8.075147D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989105 7.926204 6.668481 2 9 0 -2.028092 10.802593 2.837297 3 9 0 2.390982 9.503592 -0.018557 4 8 0 1.075396 8.397865 4.446808 5 7 0 1.120122 11.156052 5.091793 6 7 0 2.129629 10.893368 5.951776 7 7 0 2.734175 12.507217 4.485973 8 7 0 -0.506221 7.357908 6.483834 9 7 0 3.780644 4.283584 11.991816 10 6 0 3.068958 11.728120 5.548524 11 6 0 1.502117 12.113149 4.226120 12 6 0 -0.106741 10.393186 5.136750 13 6 0 -0.065816 9.168225 4.181930 14 6 0 -1.361280 8.310705 4.364282 15 6 0 -1.360288 7.093093 3.428921 16 6 0 -1.492404 7.854220 5.793663 17 6 0 -2.205903 7.240499 8.036305 18 6 0 -0.887125 7.011898 7.763729 19 6 0 2.993626 4.748668 11.278688 20 6 0 0.112535 6.436693 8.682857 21 6 0 -0.104880 6.412678 10.065368 22 6 0 0.834145 5.857632 10.919741 23 6 0 2.016654 5.322941 10.396697 24 6 0 2.249546 5.351105 9.017873 25 6 0 1.301559 5.904959 8.171651 26 6 0 0.050696 9.656787 2.740735 27 6 0 1.176434 9.341494 1.982309 28 6 0 1.295227 9.822130 0.688217 29 6 0 0.326899 10.619342 0.100263 30 6 0 -0.801768 10.940768 0.845884 31 6 0 -0.918437 10.458458 2.137984 32 1 0 4.028583 11.781605 6.042296 33 1 0 0.858338 12.485014 3.441900 34 1 0 0.939050 7.978545 5.313574 35 1 0 -2.220392 8.942448 4.126699 36 1 0 -2.753839 7.027786 8.941954 37 1 0 -1.005992 6.847031 10.484630 38 1 0 0.661341 5.844275 11.989756 39 1 0 3.167853 4.938556 8.615889 40 1 0 1.476332 5.924169 7.102422 41 1 0 1.956662 8.728759 2.413254 42 1 0 0.456022 10.978518 -0.913436 43 1 0 -1.591086 11.560756 0.437811 44 1 0 -0.943686 11.046106 4.885511 45 1 0 -0.221476 10.056409 6.167629 46 1 0 -0.473706 6.482365 3.610692 47 1 0 -2.250320 6.482075 3.596994 48 1 0 -1.354329 7.413458 2.384671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886218 0.000000 3 F 8.726395 5.419550 0.000000 4 O 4.656013 4.243215 4.784651 0.000000 5 N 5.459268 3.888307 5.519183 2.832949 0.000000 6 N 5.959796 5.195658 6.135524 3.099011 1.351917 7 N 7.648853 5.320063 5.424974 4.431688 2.190396 8 N 2.553775 5.242059 7.434974 2.780737 4.359893 9 N 9.350725 12.650854 13.169233 9.009596 10.095519 10 C 7.239407 5.846989 6.033289 4.034684 2.081786 11 C 6.608080 4.013573 5.061339 3.746216 1.345863 12 C 4.091482 3.024349 5.797171 2.419664 1.445398 13 C 4.033754 2.886126 4.877748 1.402134 2.487118 14 C 2.847277 2.997637 5.891666 2.439630 3.844817 15 C 3.720466 3.815280 5.636279 2.944669 5.042341 16 C 1.735109 4.209508 7.182132 2.950112 4.268489 17 C 1.718877 6.304746 9.546400 4.999091 5.921499 18 C 2.540442 6.319882 8.804460 4.095651 5.323748 19 C 8.194133 11.537970 12.271929 7.979401 9.101773 20 C 3.987044 7.603547 9.503252 4.766278 6.015257 21 C 4.706204 8.672664 10.838295 6.074721 6.981166 22 C 6.080251 9.898028 11.634567 6.957719 7.881626 23 C 6.762707 10.175023 11.229225 6.763306 7.935425 24 C 6.292396 9.285280 9.945865 5.617474 7.098388 25 C 4.975415 7.970491 9.012021 4.487782 6.090355 26 C 5.259515 2.375617 3.621340 2.354905 2.986459 27 C 6.427672 3.624196 2.346246 2.640908 3.600649 28 C 7.596946 4.077291 1.342265 4.025402 4.604507 29 C 7.835200 3.615372 2.349353 4.938386 5.082580 30 C 6.911922 2.342795 3.606437 4.791320 4.665592 31 C 5.587967 1.356024 4.063828 3.681315 3.656138 32 H 8.031449 6.921980 6.678699 4.766193 3.123127 33 H 6.782064 3.395227 4.817950 4.214468 2.134670 34 H 4.155588 4.786557 5.732844 0.972473 3.190380 35 H 2.843295 2.271492 6.225978 3.355780 4.121951 36 H 2.455846 7.214063 10.624950 6.061888 6.846450 37 H 4.433999 8.670229 11.354017 6.572105 7.222930 38 H 6.780572 10.751069 12.672089 7.974229 8.718219 39 H 7.115235 9.735343 9.797793 5.807446 7.434360 40 H 4.912899 7.366905 8.022294 3.651329 5.616236 41 H 6.573558 4.512080 2.588958 2.240862 3.710273 42 H 8.869667 4.502196 2.592351 5.981272 6.044445 43 H 7.347494 2.554078 4.505226 5.760734 5.401294 44 H 4.134793 2.330325 6.127744 3.358918 2.077003 45 H 3.528229 3.861575 6.737911 2.719167 2.041206 46 H 4.214496 4.656031 5.523197 2.601528 5.155317 47 H 3.473520 4.392425 6.613885 3.931008 5.953181 48 H 4.613721 3.484976 4.916454 3.335420 5.240078 6 7 8 9 10 6 N 0.000000 7 N 2.262424 0.000000 8 N 4.441877 6.403671 0.000000 9 N 9.104789 11.183064 7.626699 0.000000 10 C 1.319759 1.359443 5.723240 9.871354 0.000000 11 C 2.204433 1.319386 5.634094 11.260542 2.086143 12 C 2.432241 3.600478 3.344718 9.971506 3.469391 13 C 3.305821 4.368210 2.961413 9.982449 4.271704 14 C 4.623497 5.865004 2.476176 10.041730 5.719105 15 C 5.743379 6.869842 3.183089 10.375244 6.752364 16 C 4.730807 6.420623 1.302006 8.886595 5.989426 17 C 6.040327 8.046586 2.304966 7.760680 7.358802 18 C 5.239254 7.352280 1.379471 6.863561 6.542208 19 C 8.178009 10.315202 6.484419 1.159418 9.030682 20 C 5.602626 7.831864 2.463168 5.388888 6.823759 21 C 6.480066 8.736892 3.725845 4.831308 7.663489 22 C 7.191495 9.445659 4.870799 3.508393 8.264805 23 C 7.127394 9.330880 5.080993 2.595443 8.101756 24 C 6.334983 8.484275 4.247689 3.511153 7.305761 25 C 5.522479 7.695871 2.868424 4.834084 6.626742 26 C 4.020184 4.286242 4.427843 11.329886 4.613460 27 C 4.367328 4.326280 5.199006 11.513235 4.689938 28 C 5.435883 4.868595 6.550327 12.830593 5.513756 29 C 6.129039 5.347289 7.216718 13.909680 6.199341 30 C 5.887738 5.311017 6.686607 13.767657 6.141439 31 C 4.901516 4.801254 5.354414 12.542265 5.398439 32 H 2.098377 2.150383 6.350473 9.574893 1.080533 33 H 3.232490 2.146939 6.115766 12.202638 3.146044 34 H 3.212627 4.941282 1.960486 8.144096 4.318684 35 H 5.104868 6.114278 3.317414 10.935150 6.144818 36 H 6.908845 8.944172 3.347106 7.715683 8.216658 37 H 6.837524 9.055962 4.064128 5.635135 8.049559 38 H 8.006648 10.246863 5.828333 3.487952 9.050178 39 H 6.605694 8.633013 4.888532 3.493048 7.450953 40 H 5.142345 7.194755 2.523643 5.648676 6.215859 41 H 4.151697 4.379206 4.951228 10.716125 4.479207 42 H 7.066777 6.056445 8.291824 14.913778 7.010440 43 H 6.685277 5.999274 7.442799 14.673368 6.918339 44 H 3.256611 3.977579 4.043368 10.888093 4.123839 45 H 2.504952 4.191694 2.731845 9.124890 3.742308 46 H 5.631605 6.881531 3.003761 9.652843 6.619941 47 H 6.647440 7.870058 3.484653 10.567824 7.721670 48 H 6.080457 6.861320 4.186348 11.334076 6.942027 11 12 13 14 15 11 C 0.000000 12 C 2.525063 0.000000 13 C 3.336607 1.553669 0.000000 14 C 4.762007 2.550941 1.564231 0.000000 15 C 5.833511 3.921565 2.559072 1.535409 0.000000 16 C 5.437170 2.966133 2.521794 1.506221 2.487725 17 C 7.211772 4.770046 4.811685 3.916948 4.686660 18 C 6.651761 4.352370 4.260702 3.669872 4.361312 19 C 10.305285 8.899229 8.902621 8.914164 9.277486 20 C 7.349530 5.317593 5.267962 4.932964 5.495809 21 C 8.317129 6.335276 6.496877 6.138683 6.788332 22 C 9.185981 7.409421 7.560957 7.335633 7.902803 23 C 9.189543 7.608104 7.599094 7.531746 7.942738 24 C 8.321346 6.785115 6.581615 6.591904 6.877631 25 C 7.358605 5.598046 5.332588 5.232054 5.566919 26 C 3.216630 2.511565 1.526208 2.538014 3.006160 27 C 3.580898 3.564139 2.532101 3.629919 3.685505 28 C 4.219992 4.699049 3.806055 4.780678 4.691573 29 C 4.542608 5.060177 4.349709 5.134356 5.134295 30 C 4.255392 4.381146 3.848731 4.428251 4.667828 31 C 3.599639 3.107364 2.563080 3.124957 3.631450 32 H 3.129129 4.455180 5.201425 6.626726 7.606037 33 H 1.080618 2.860006 3.521760 4.816881 5.830547 34 H 4.312141 2.637317 1.925023 2.510578 3.102080 35 H 4.890839 2.755425 2.167077 1.092529 2.155641 36 H 8.137147 5.728230 5.870670 4.953804 5.686808 37 H 8.555207 6.479483 6.782028 6.302954 7.068883 38 H 10.013977 8.261128 8.517015 8.265720 8.884506 39 H 8.574354 7.251232 6.928687 7.068281 7.214619 40 H 6.824753 5.132455 4.629405 4.609230 4.786169 41 H 3.866160 3.800709 2.722456 3.871695 3.835250 42 H 5.366259 6.104430 5.432516 6.186608 6.103406 43 H 4.921822 5.064240 4.697773 5.102236 5.381450 44 H 2.748696 1.090827 2.189091 2.815756 4.233382 45 H 3.312161 1.090548 2.180849 2.756573 4.192691 46 H 5.999030 4.214029 2.776064 2.167606 1.091814 47 H 6.795998 4.718323 3.511355 2.173249 1.092589 48 H 5.799768 4.243724 2.823049 2.173467 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.432115 0.000000 18 C 2.226439 1.365918 0.000000 19 C 7.736564 6.614936 5.704154 0.000000 20 C 3.596200 2.537575 1.474780 4.229475 0.000000 21 C 4.717068 3.035899 2.503700 3.720459 1.399708 22 C 5.972929 4.412303 3.775648 2.453976 2.420679 23 C 6.317341 5.203698 4.268141 1.436026 2.793450 24 C 5.537446 4.938048 3.764282 2.455172 2.420239 25 C 4.154597 3.755566 2.486374 3.722066 1.399232 26 C 3.866623 6.242896 5.753731 10.278478 6.758819 27 C 4.884781 7.246051 6.565829 10.527056 7.380182 28 C 6.140776 8.539153 7.919781 11.865187 8.762089 29 C 6.585632 8.989573 8.556647 12.904783 9.549943 30 C 5.872330 8.207664 7.956122 12.711826 9.085196 31 C 4.524984 6.841273 6.597633 11.465531 7.750668 32 H 6.779931 7.966589 7.062409 8.829108 7.132747 33 H 5.700966 7.615974 7.188869 11.217208 8.037788 34 H 2.481513 4.224773 3.205086 7.087734 3.796380 35 H 2.119664 4.264019 4.328119 9.794117 5.699117 36 H 3.490837 1.079666 2.207507 6.609694 2.938132 37 H 4.822469 2.754796 2.728482 4.585913 2.160062 38 H 6.860763 5.079400 4.649774 2.673111 3.404076 39 H 6.179325 5.874701 4.633332 2.675241 3.403508 40 H 3.775095 4.020413 2.684476 4.596214 2.149511 41 H 4.907957 7.152662 6.297803 9.773042 6.925482 42 H 7.651325 10.057659 9.634901 13.924739 10.622382 43 H 6.514084 8.762404 8.651979 13.599586 9.855918 44 H 3.363624 5.099348 4.956024 9.799637 6.064827 45 H 2.569970 3.919089 3.501381 8.039398 4.420439 46 H 2.772200 4.812622 4.207023 8.592222 5.106136 47 H 2.698624 4.503849 4.415959 9.461083 5.608132 48 H 3.440139 5.718047 5.414222 10.252286 6.540100 21 22 23 24 25 21 C 0.000000 22 C 1.385568 0.000000 23 C 2.407948 1.399213 0.000000 24 C 2.787024 2.424259 1.398638 0.000000 25 C 2.412885 2.787959 2.408513 1.386191 0.000000 26 C 8.012409 9.052266 9.014487 7.923150 6.718313 27 C 8.692270 9.598549 9.362513 8.159285 7.080493 28 C 10.075496 10.982437 10.724632 9.501787 8.446659 29 C 10.825237 11.831834 11.701439 10.534451 9.398014 30 C 10.295054 11.401626 11.433351 10.360321 9.135109 31 C 8.937205 10.067691 10.158476 9.135318 7.878317 32 H 7.880102 8.311881 8.045061 7.305502 6.819515 33 H 9.037222 9.992041 10.050183 9.160763 8.115671 34 H 5.110897 5.994863 5.835375 4.726803 3.549616 35 H 6.792858 8.061744 8.388461 7.536689 6.163775 36 H 2.942346 4.260814 5.270710 5.277394 4.277892 37 H 1.084641 2.134089 3.386292 3.871395 3.400318 38 H 2.147894 1.083961 2.155574 3.405540 3.871884 39 H 3.871021 3.405676 2.155061 1.084009 2.148100 40 H 3.393806 3.871532 3.392001 2.143645 1.083589 41 H 8.256455 9.047859 8.679779 7.423969 6.446871 42 H 11.903598 12.899246 12.741281 11.554887 10.440055 43 H 11.018228 12.176955 12.292499 11.266218 10.008382 44 H 7.000227 8.154318 8.478881 7.726978 6.501634 45 H 5.336923 6.428580 6.730525 6.030732 4.854923 46 H 6.465581 7.451374 7.320931 6.159015 4.928217 47 H 6.815247 7.970350 8.110895 7.135392 5.820343 48 H 7.845750 8.947482 8.940154 7.825636 6.543581 26 27 28 29 30 26 C 0.000000 27 C 1.393522 0.000000 28 C 2.406039 1.385568 0.000000 29 C 2.823985 2.428313 1.385242 0.000000 30 C 2.442491 2.786113 2.381932 1.390379 0.000000 31 C 1.394705 2.379144 2.721589 2.393543 1.384109 32 H 5.589163 5.529230 6.322732 7.096554 7.144368 33 H 3.023704 3.480418 3.855463 3.863896 3.446730 34 H 3.197682 3.607119 4.991953 5.875981 5.636086 35 H 2.754817 4.036839 4.995656 5.051025 4.095061 36 H 7.296038 8.320873 9.608717 10.028245 9.201540 37 H 8.305374 9.125502 10.493642 11.128432 10.474054 38 H 10.022601 10.613428 11.997913 12.816909 12.341021 39 H 8.154496 8.207069 9.497579 10.623475 10.590440 40 H 5.915166 6.163083 7.507924 8.508588 8.336682 41 H 2.145038 1.081626 2.146790 3.402993 3.867631 42 H 3.906946 3.403555 2.146344 1.083175 2.163024 43 H 3.409399 3.869078 3.378805 2.163068 1.083481 44 H 2.742092 3.978591 4.912039 4.969417 4.043491 45 H 3.460835 4.470140 5.690275 6.118050 5.425845 46 H 3.332983 3.680925 4.777448 5.484401 5.256343 47 H 4.013309 4.746170 5.673434 5.998847 5.435702 48 H 2.670842 3.206864 3.962297 4.280506 3.887814 31 32 33 34 35 31 C 0.000000 32 H 6.439517 0.000000 33 H 2.994003 4.160204 0.000000 34 H 4.436733 4.953738 4.880363 0.000000 35 H 2.819284 7.126010 4.743132 3.509965 0.000000 36 H 7.837870 8.775423 8.548669 5.263697 5.209335 37 H 9.094865 8.332545 9.212091 5.639444 6.803589 38 H 10.992897 9.053313 10.826082 7.014530 8.929207 39 H 9.440886 7.361491 9.436792 5.011425 8.075714 40 H 7.137250 6.476681 7.538303 2.776528 5.624118 41 H 3.366575 5.175198 4.046466 3.163893 4.519883 42 H 3.386852 7.860684 4.626051 6.928839 6.059021 43 H 2.134972 7.939755 3.984781 6.557964 4.567215 44 H 2.809781 5.157768 2.720617 3.624619 2.575102 45 H 4.109189 4.588574 3.807061 2.528586 3.066263 46 H 4.263328 7.366496 6.150986 2.671001 3.060912 47 H 4.440073 8.572581 6.761885 3.918948 2.516927 48 H 3.085916 7.838027 5.633320 3.762630 2.474376 36 37 38 39 40 36 H 0.000000 37 H 2.338267 0.000000 38 H 4.727923 2.459863 0.000000 39 H 6.287896 4.955346 4.299524 0.000000 40 H 4.743015 4.295688 4.955464 2.474522 0.000000 41 H 8.228369 8.801440 10.085014 7.369213 5.484956 42 H 11.092348 12.211576 13.888664 11.603586 9.531078 43 H 9.706711 11.113060 13.084304 11.549112 9.251875 44 H 5.989848 6.999018 8.950166 8.253645 6.083208 45 H 4.825173 5.436182 7.240069 6.608627 4.564186 46 H 5.823989 6.904154 8.479635 6.379365 4.038120 47 H 5.396288 7.008643 8.906347 7.545088 5.146573 48 H 6.716050 8.127208 9.938960 8.087233 5.699807 41 42 43 44 45 41 H 0.000000 42 H 4.287214 0.000000 43 H 4.950667 2.521016 0.000000 44 H 4.460289 5.965864 4.523939 0.000000 45 H 4.538973 7.172919 6.080271 1.773391 0.000000 46 H 3.519494 6.445737 6.091450 4.761699 4.401743 47 H 4.914014 6.919991 6.017311 4.919141 4.847704 48 H 3.562793 5.183101 4.587634 4.429329 4.751769 46 47 48 46 H 0.000000 47 H 1.776667 0.000000 48 H 1.773572 1.772006 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327716 0.0729474 0.0654664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5793710740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5369204839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000083 -0.000042 0.000067 Rot= 1.000000 0.000003 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1285 223. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2252 202. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714748 A.U. after 6 cycles NFock= 6 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 -0.000008061 -0.000001922 0.000001446 2 9 -0.000001270 -0.000000857 0.000001119 3 9 -0.000001814 -0.000001358 0.000003204 4 8 -0.000006043 0.000004198 -0.000001641 5 7 0.000001386 0.000003890 0.000002557 6 7 0.000008321 -0.000003777 0.000000868 7 7 -0.000004400 0.000007431 -0.000011273 8 7 -0.000002492 -0.000001616 -0.000011826 9 7 0.000004691 0.000000467 0.000002391 10 6 -0.000010056 -0.000005006 0.000007638 11 6 0.000001885 -0.000000095 -0.000003506 12 6 -0.000001977 0.000007769 -0.000004318 13 6 0.000011576 0.000001511 0.000004643 14 6 -0.000003145 -0.000005375 0.000001274 15 6 -0.000003555 -0.000001185 0.000000304 16 6 0.000006280 0.000004443 0.000023071 17 6 -0.000006855 -0.000000576 -0.000003727 18 6 0.000009234 0.000006134 -0.000019985 19 6 0.000000531 -0.000014345 0.000007299 20 6 -0.000007154 -0.000000116 0.000010132 21 6 -0.000001805 -0.000002617 -0.000002275 22 6 -0.000004967 0.000002246 0.000005674 23 6 0.000003337 0.000001053 -0.000006585 24 6 -0.000001831 0.000001408 -0.000010169 25 6 0.000006224 -0.000003656 -0.000008247 26 6 -0.000002883 0.000002176 0.000000812 27 6 -0.000001096 0.000002767 -0.000001387 28 6 -0.000002692 0.000004410 -0.000009482 29 6 -0.000001819 0.000002835 0.000007123 30 6 0.000006313 0.000003328 -0.000007331 31 6 -0.000001876 0.000000903 -0.000002767 32 1 0.000005335 -0.000001421 0.000000919 33 1 0.000007474 -0.000003501 0.000009633 34 1 -0.000000308 -0.000003697 0.000004923 35 1 0.000003972 -0.000004291 -0.000002428 36 1 -0.000002162 -0.000000031 0.000006142 37 1 0.000000376 0.000000975 -0.000001870 38 1 0.000001261 -0.000001191 0.000000064 39 1 0.000001635 -0.000000835 0.000000517 40 1 -0.000003507 0.000001493 0.000001033 41 1 0.000003518 -0.000002209 0.000000476 42 1 0.000000415 -0.000000394 0.000002678 43 1 0.000000029 -0.000000585 0.000002883 44 1 -0.000000934 -0.000005937 0.000002920 45 1 -0.000000528 0.000000748 0.000002092 46 1 -0.000000231 0.000000807 -0.000000689 47 1 0.000000516 0.000002881 -0.000002280 48 1 -0.000000845 0.000002720 -0.000002051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023071 RMS 0.000005170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018881 RMS 0.000003440 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= -2.96D-10 DEPred=-8.08D-09 R= 3.67D-02 Trust test= 3.67D-02 RLast= 1.10D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00003 0.00081 0.00112 0.00176 0.00308 Eigenvalues --- 0.00338 0.00509 0.00652 0.00806 0.00825 Eigenvalues --- 0.00929 0.01155 0.01561 0.01618 0.01650 Eigenvalues --- 0.01749 0.01828 0.01909 0.02000 0.02033 Eigenvalues --- 0.02077 0.02133 0.02178 0.02198 0.02233 Eigenvalues --- 0.02338 0.02384 0.02431 0.02525 0.02640 Eigenvalues --- 0.02788 0.03090 0.03322 0.03635 0.04076 Eigenvalues --- 0.04150 0.04293 0.04450 0.04837 0.04920 Eigenvalues --- 0.05100 0.05382 0.05499 0.05706 0.06104 Eigenvalues --- 0.06815 0.07300 0.07869 0.08091 0.09403 Eigenvalues --- 0.09821 0.10915 0.12176 0.12481 0.12898 Eigenvalues --- 0.13207 0.13688 0.13881 0.14418 0.14734 Eigenvalues --- 0.14982 0.15234 0.15646 0.15823 0.16131 Eigenvalues --- 0.16264 0.17172 0.17453 0.17662 0.18571 Eigenvalues --- 0.19377 0.19624 0.19856 0.20449 0.20939 Eigenvalues --- 0.21418 0.21693 0.22180 0.22587 0.22787 Eigenvalues --- 0.23236 0.23442 0.24079 0.24830 0.25655 Eigenvalues --- 0.26194 0.27300 0.27501 0.27964 0.28770 Eigenvalues --- 0.29745 0.30106 0.30786 0.32063 0.32685 Eigenvalues --- 0.33052 0.33464 0.33722 0.34215 0.34662 Eigenvalues --- 0.34819 0.34975 0.35084 0.35418 0.35559 Eigenvalues --- 0.35604 0.35735 0.35968 0.36173 0.36228 Eigenvalues --- 0.36350 0.37200 0.37331 0.38618 0.38838 Eigenvalues --- 0.40068 0.40517 0.41580 0.42749 0.43373 Eigenvalues --- 0.44197 0.44628 0.45416 0.46064 0.46501 Eigenvalues --- 0.47386 0.48481 0.48994 0.49654 0.50983 Eigenvalues --- 0.52338 0.52688 0.54055 0.54833 0.56230 Eigenvalues --- 0.63384 0.80786 1.24283 Eigenvalue 1 is 2.86D-05 Eigenvector: D18 D63 D17 D19 D65 1 -0.28579 -0.27210 -0.26879 -0.26845 -0.23699 D67 A85 D13 D64 D9 1 -0.22790 0.18919 0.16518 -0.16441 -0.16331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 233 232 231 230 229 RFO step: Lambda=-5.49505323D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00761 0.01235 0.59831 0.36732 0.01441 Iteration 1 RMS(Cart)= 0.00017876 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 3.27888 0.00001 0.00001 0.00001 0.00002 3.27891 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56251 0.00000 0.00000 -0.00001 0.00000 2.56251 R4 2.53651 0.00000 -0.00001 0.00001 0.00000 2.53651 R5 2.64965 0.00000 -0.00002 0.00001 -0.00002 2.64963 R6 1.83771 0.00001 0.00002 0.00001 0.00002 1.83773 R7 2.55475 0.00000 0.00002 0.00000 0.00002 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00001 0.00000 0.00001 2.73142 R10 2.49398 0.00000 -0.00001 0.00001 0.00000 2.49398 R11 2.56898 0.00001 0.00003 0.00000 0.00003 2.56900 R12 2.49328 -0.00001 -0.00001 0.00000 -0.00001 2.49327 R13 2.46043 -0.00001 -0.00002 0.00000 -0.00001 2.46042 R14 2.60682 -0.00001 -0.00002 0.00000 -0.00002 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04191 0.00000 0.00001 0.00000 0.00001 2.04192 R17 2.04207 -0.00001 -0.00003 0.00001 -0.00002 2.04205 R18 2.93601 0.00000 0.00001 -0.00002 -0.00001 2.93599 R19 2.06136 0.00000 -0.00001 0.00001 0.00000 2.06137 R20 2.06084 0.00000 0.00001 -0.00001 0.00000 2.06084 R21 2.95597 0.00001 0.00004 0.00001 0.00005 2.95601 R22 2.88411 0.00001 0.00002 0.00001 0.00003 2.88414 R23 2.90150 0.00000 0.00000 -0.00001 0.00000 2.90150 R24 2.84634 0.00000 0.00001 0.00000 0.00001 2.84636 R25 2.06458 -0.00001 -0.00001 0.00001 -0.00001 2.06457 R26 2.06323 0.00000 0.00000 -0.00001 -0.00001 2.06322 R27 2.06469 0.00000 -0.00001 0.00000 0.00000 2.06469 R28 2.06415 0.00000 0.00001 0.00000 0.00000 2.06416 R29 2.58121 0.00001 0.00002 -0.00001 0.00001 2.58122 R30 2.04027 0.00001 0.00002 0.00000 0.00002 2.04029 R31 2.78693 0.00000 0.00001 0.00000 0.00001 2.78694 R32 2.71370 0.00002 0.00004 0.00001 0.00004 2.71374 R33 2.64506 0.00000 -0.00001 0.00000 -0.00001 2.64506 R34 2.64417 0.00001 0.00002 0.00001 0.00002 2.64419 R35 2.61834 0.00000 0.00001 0.00000 0.00001 2.61836 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64413 0.00001 0.00002 -0.00002 0.00000 2.64413 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64304 0.00001 0.00002 -0.00001 0.00001 2.64306 R40 2.61952 0.00000 0.00000 0.00001 0.00001 2.61953 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04769 0.00000 -0.00001 0.00000 -0.00001 2.04768 R43 2.63338 0.00000 0.00001 -0.00001 0.00000 2.63337 R44 2.63561 0.00000 0.00000 0.00000 0.00001 2.63562 R45 2.61834 0.00000 0.00001 -0.00001 -0.00001 2.61834 R46 2.04398 0.00000 0.00001 -0.00001 0.00001 2.04398 R47 2.61773 0.00000 -0.00001 0.00002 0.00000 2.61773 R48 2.62744 -0.00001 -0.00001 0.00001 -0.00001 2.62743 R49 2.04690 0.00000 -0.00001 0.00001 0.00000 2.04691 R50 2.61559 0.00000 0.00001 0.00000 0.00000 2.61559 R51 2.04748 0.00000 -0.00001 0.00000 -0.00001 2.04748 A1 1.56242 -0.00001 -0.00002 0.00000 -0.00002 1.56241 A2 1.86624 0.00000 0.00000 -0.00001 -0.00001 1.86623 A3 1.91282 0.00000 -0.00001 0.00001 0.00000 1.91283 A4 2.10771 0.00000 0.00002 0.00000 0.00002 2.10773 A5 2.26043 0.00000 -0.00002 0.00000 -0.00002 2.26041 A6 1.78668 0.00000 -0.00001 -0.00002 -0.00002 1.78666 A7 1.78517 0.00000 -0.00002 -0.00001 -0.00002 1.78514 A8 1.95874 -0.00001 -0.00001 0.00001 -0.00001 1.95873 A9 2.01090 0.00000 0.00001 0.00001 0.00002 2.01092 A10 2.12208 0.00000 0.00000 -0.00002 -0.00001 2.12207 A11 2.15019 0.00000 -0.00001 0.00000 -0.00001 2.15017 A12 1.92918 0.00000 0.00002 0.00000 0.00002 1.92920 A13 2.14410 0.00000 -0.00001 0.00000 -0.00001 2.14409 A14 2.20989 0.00000 -0.00001 0.00000 -0.00001 2.20988 A15 1.95482 0.00000 0.00000 -0.00002 -0.00002 1.95480 A16 1.90517 0.00001 0.00003 0.00002 0.00005 1.90522 A17 1.85635 0.00000 0.00001 0.00000 0.00001 1.85636 A18 1.92899 0.00000 -0.00002 0.00000 -0.00002 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91796 A20 1.89847 0.00000 -0.00002 0.00000 -0.00002 1.89845 A21 1.91614 0.00000 0.00001 -0.00001 0.00000 1.91615 A22 1.92927 0.00000 -0.00001 -0.00001 -0.00002 1.92925 A23 1.86725 0.00000 0.00001 0.00003 0.00004 1.86729 A24 1.91640 0.00000 0.00000 0.00001 0.00001 1.91641 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90704 A26 1.92708 0.00000 -0.00002 -0.00001 -0.00003 1.92705 A27 1.94248 0.00000 0.00000 -0.00001 -0.00001 1.94247 A28 1.92716 -0.00001 -0.00001 -0.00001 -0.00002 1.92714 A29 1.88483 0.00000 0.00000 0.00001 0.00001 1.88484 A30 1.91541 0.00001 0.00004 0.00000 0.00003 1.91544 A31 1.90349 0.00000 -0.00005 -0.00001 -0.00006 1.90343 A32 1.88931 0.00000 0.00003 0.00001 0.00004 1.88935 A33 1.92058 0.00000 0.00001 0.00002 0.00003 1.92061 A34 1.92757 0.00000 0.00001 -0.00001 -0.00001 1.92756 A35 1.92816 0.00000 -0.00002 -0.00001 -0.00003 1.92813 A36 1.89975 0.00000 0.00002 0.00000 0.00002 1.89977 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89181 0.00000 -0.00001 0.00000 -0.00002 1.89179 A39 1.98440 0.00001 0.00002 -0.00001 0.00001 1.98441 A40 2.14240 0.00001 0.00004 0.00001 0.00004 2.14245 A41 2.15631 -0.00002 -0.00006 0.00000 -0.00006 2.15626 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11164 0.00000 0.00001 0.00000 0.00001 2.11165 A44 2.24517 0.00000 -0.00001 0.00000 -0.00001 2.24516 A45 1.99299 0.00000 0.00001 0.00000 0.00001 1.99300 A46 2.08163 0.00000 0.00002 -0.00001 0.00001 2.08164 A47 2.20850 0.00000 -0.00003 0.00001 -0.00002 2.20848 A48 2.11411 0.00000 0.00002 0.00001 0.00003 2.11414 A49 2.09039 0.00000 -0.00002 0.00000 -0.00002 2.09037 A50 2.07868 0.00000 0.00001 -0.00001 0.00000 2.07868 A51 2.10674 0.00000 0.00000 0.00001 0.00000 2.10674 A52 2.09899 0.00000 -0.00001 0.00000 -0.00001 2.09898 A53 2.07729 0.00000 0.00001 -0.00001 0.00001 2.07729 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10086 0.00000 0.00001 0.00000 0.00001 2.10086 A56 2.09327 0.00000 -0.00001 0.00000 -0.00001 2.09326 A57 2.09231 0.00000 -0.00004 0.00001 -0.00003 2.09227 A58 2.09469 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D48 -0.03447 0.00000 -0.00002 0.00000 -0.00002 -0.03448 D49 -3.14054 0.00000 -0.00005 0.00002 -0.00004 -3.14057 D50 2.03895 0.00000 0.00000 0.00001 0.00001 2.03896 D51 -1.06712 0.00000 -0.00003 0.00002 -0.00001 -1.06713 D52 -2.13477 0.00000 -0.00001 0.00001 0.00000 -2.13477 D53 1.04234 0.00000 -0.00004 0.00002 -0.00002 1.04232 D54 1.00274 0.00000 0.00006 -0.00003 0.00003 1.00277 D55 3.10054 0.00000 0.00009 -0.00002 0.00007 3.10061 D56 -1.08985 0.00000 0.00006 -0.00004 0.00002 -1.08983 D57 -1.13581 0.00000 0.00005 -0.00001 0.00004 -1.13578 D58 0.96198 0.00000 0.00008 -0.00001 0.00007 0.96206 D59 3.05478 0.00000 0.00005 -0.00002 0.00003 3.05481 D60 3.08042 0.00000 0.00002 -0.00002 0.00000 3.08042 D61 -1.10496 0.00000 0.00006 -0.00001 0.00004 -1.10492 D62 0.98783 0.00000 0.00003 -0.00003 0.00000 0.98783 D63 2.36403 0.00000 0.00021 0.00007 0.00028 2.36431 D64 -0.79077 0.00000 0.00007 0.00005 0.00012 -0.79065 D65 -1.77154 0.00000 0.00022 0.00005 0.00027 -1.77127 D66 1.35684 0.00000 0.00009 0.00003 0.00012 1.35696 D67 0.30416 0.00000 0.00020 0.00005 0.00025 0.30441 D68 -2.85065 0.00000 0.00006 0.00003 0.00009 -2.85055 D69 -0.01442 0.00000 -0.00002 0.00001 -0.00002 -0.01444 D70 3.13943 0.00000 -0.00002 0.00003 0.00000 3.13943 D71 3.10237 0.00000 0.00005 0.00000 0.00005 3.10242 D72 -0.02696 0.00000 0.00005 0.00002 0.00007 -0.02689 D73 2.83041 0.00000 -0.00007 -0.00001 -0.00007 2.83034 D74 -0.31027 0.00000 -0.00004 -0.00003 -0.00007 -0.31033 D75 -0.32400 0.00000 -0.00007 -0.00003 -0.00010 -0.32409 D76 2.81851 0.00000 -0.00004 -0.00005 -0.00009 2.81842 D77 3.12989 0.00000 0.00000 -0.00001 -0.00001 3.12988 D78 -0.03196 0.00000 -0.00004 -0.00001 -0.00004 -0.03200 D79 -0.01261 0.00000 -0.00003 0.00001 -0.00002 -0.01263 D80 3.10873 0.00000 -0.00007 0.00001 -0.00005 3.10868 D81 -3.13349 0.00000 0.00000 0.00002 0.00002 -3.13347 D82 0.00277 0.00000 0.00001 -0.00001 0.00000 0.00278 D83 0.00900 0.00000 0.00003 0.00000 0.00003 0.00903 D84 -3.13792 0.00000 0.00004 -0.00003 0.00001 -3.13791 D85 0.00729 0.00000 -0.00001 -0.00002 -0.00002 0.00726 D86 3.13879 0.00000 -0.00001 -0.00002 -0.00003 3.13876 D87 -3.11431 0.00000 0.00003 -0.00002 0.00001 -3.11430 D88 0.01719 0.00000 0.00003 -0.00002 0.00000 0.01720 D89 3.13981 0.00000 0.00004 0.00002 0.00006 3.13986 D90 0.00176 0.00000 0.00004 0.00001 0.00006 0.00182 D91 0.00826 0.00000 0.00004 0.00002 0.00006 0.00833 D92 -3.12978 0.00000 0.00005 0.00002 0.00006 -3.12972 D93 3.13982 0.00000 -0.00004 -0.00001 -0.00005 3.13978 D94 0.00060 0.00000 -0.00005 -0.00001 -0.00005 0.00055 D95 -0.00532 0.00000 -0.00004 0.00000 -0.00005 -0.00537 D96 3.13864 0.00000 -0.00005 0.00000 -0.00005 3.13858 D97 -0.00013 0.00000 0.00001 0.00000 0.00000 -0.00013 D98 -3.13636 0.00000 0.00000 0.00002 0.00002 -3.13634 D99 3.13909 0.00000 0.00001 -0.00001 0.00001 3.13910 D100 0.00286 0.00000 0.00001 0.00002 0.00003 0.00288 D101 -3.10713 0.00000 -0.00003 0.00002 -0.00001 -3.10714 D102 0.02516 0.00000 0.00000 0.00002 0.00002 0.02517 D103 0.00084 0.00000 0.00001 0.00001 0.00001 0.00086 D104 3.13313 0.00000 0.00003 0.00000 0.00004 3.13317 D105 -0.02552 0.00000 -0.00002 0.00005 0.00003 -0.02550 D106 3.10530 0.00000 -0.00001 -0.00001 -0.00002 3.10528 D107 -3.13262 0.00000 -0.00005 0.00006 0.00001 -3.13261 D108 -0.00180 0.00000 -0.00005 0.00000 -0.00004 -0.00184 D109 3.14043 0.00000 0.00005 -0.00001 0.00003 3.14047 D110 0.00068 0.00000 0.00005 -0.00002 0.00003 0.00071 D111 0.00823 0.00000 0.00002 -0.00001 0.00001 0.00823 D112 -3.13152 0.00000 0.00002 -0.00001 0.00000 -3.13152 D113 -3.14105 0.00000 -0.00006 0.00001 -0.00005 -3.14110 D114 -0.00086 0.00000 -0.00001 -0.00001 -0.00002 -0.00088 D115 -0.00131 0.00000 -0.00006 0.00002 -0.00004 -0.00134 D116 3.13888 0.00000 -0.00001 0.00000 -0.00001 3.13887 D117 0.00037 0.00000 0.00002 -0.00001 0.00001 0.00038 D118 3.14125 0.00000 0.00006 -0.00004 0.00002 3.14127 D119 -3.13980 0.00000 -0.00003 0.00001 -0.00002 -3.13982 D120 0.00108 0.00000 0.00001 -0.00001 -0.00001 0.00107 D121 3.13222 0.00000 0.00004 -0.00006 -0.00002 3.13220 D122 0.00120 0.00000 0.00004 0.00000 0.00003 0.00123 D123 -0.00867 0.00000 0.00000 -0.00003 -0.00003 -0.00870 D124 -3.13969 0.00000 0.00000 0.00002 0.00002 -3.13967 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000814 0.000006 NO RMS Displacement 0.000179 0.000004 NO Predicted change in Energy=-7.748454D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989309 7.925873 6.668441 2 9 0 -2.028017 10.802706 2.837280 3 9 0 2.391065 9.503367 -0.018403 4 8 0 1.075296 8.397778 4.446950 5 7 0 1.120160 11.156015 5.091813 6 7 0 2.129802 10.893200 5.951615 7 7 0 2.734135 12.507241 4.485895 8 7 0 -0.506315 7.357980 6.483835 9 7 0 3.780788 4.283886 11.991826 10 6 0 3.069063 11.728003 5.548314 11 6 0 1.502038 12.113212 4.226201 12 6 0 -0.106722 10.393176 5.136837 13 6 0 -0.065839 9.168219 4.182022 14 6 0 -1.361377 8.310756 4.364320 15 6 0 -1.360439 7.093205 3.428883 16 6 0 -1.492536 7.854234 5.793691 17 6 0 -2.206037 7.240188 8.036233 18 6 0 -0.887208 7.011831 7.763683 19 6 0 2.993716 4.748794 11.278642 20 6 0 0.112501 6.436711 8.682820 21 6 0 -0.104899 6.412638 10.065330 22 6 0 0.834186 5.857655 10.919689 23 6 0 2.016731 5.323060 10.396623 24 6 0 2.249634 5.351316 9.017796 25 6 0 1.301592 5.905116 8.171591 26 6 0 0.050716 9.656780 2.740815 27 6 0 1.176457 9.341416 1.982425 28 6 0 1.295318 9.822022 0.688331 29 6 0 0.327065 10.619306 0.100347 30 6 0 -0.801610 10.940797 0.845920 31 6 0 -0.918362 10.458485 2.138013 32 1 0 4.028780 11.781400 6.041930 33 1 0 0.858137 12.485184 3.442148 34 1 0 0.938827 7.978393 5.313679 35 1 0 -2.220451 8.942532 4.126703 36 1 0 -2.753950 7.027356 8.941877 37 1 0 -1.006037 6.846927 10.484604 38 1 0 0.661408 5.844278 11.989709 39 1 0 3.167995 4.938881 8.615815 40 1 0 1.476335 5.924394 7.102361 41 1 0 1.956642 8.728624 2.413378 42 1 0 0.456257 10.978458 -0.913354 43 1 0 -1.590885 11.560822 0.437831 44 1 0 -0.943701 11.046070 4.885633 45 1 0 -0.221422 10.056405 6.167721 46 1 0 -0.473923 6.482381 3.610622 47 1 0 -2.250543 6.482265 3.596863 48 1 0 -1.354424 7.413670 2.384663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886516 0.000000 3 F 8.726443 5.419547 0.000000 4 O 4.656043 4.243261 4.784658 0.000000 5 N 5.459607 3.888286 5.519126 2.832972 0.000000 6 N 5.960215 5.195645 6.135228 3.098891 1.351927 7 N 7.649199 5.319911 5.424910 4.431810 2.190402 8 N 2.553790 5.242048 7.434823 2.780571 4.359841 9 N 9.350760 12.650808 13.168900 9.009381 10.095309 10 C 7.239803 5.846888 6.032995 4.034662 2.081774 11 C 6.608369 4.013454 5.061455 3.746370 1.345861 12 C 4.091785 3.024409 5.797172 2.419654 1.445403 13 C 4.033904 2.886177 4.877733 1.402126 2.487096 14 C 2.847327 2.997678 5.891639 2.439627 3.844837 15 C 3.720389 3.815239 5.636173 2.944687 5.042335 16 C 1.735122 4.209583 7.182092 2.950071 4.268556 17 C 1.718876 6.304946 9.546334 4.999012 5.921731 18 C 2.540445 6.319938 8.804299 4.095484 5.323784 19 C 8.194168 11.537948 12.271609 7.979188 9.101623 20 C 3.987048 7.603556 9.503027 4.766063 6.015193 21 C 4.706225 8.672703 10.838087 6.074524 6.981136 22 C 6.080276 9.898034 11.634301 6.957493 7.881531 23 C 6.762723 10.174978 11.228886 6.763047 7.935251 24 C 6.292404 9.285189 9.945473 5.617173 7.098139 25 C 4.975415 7.970417 9.011679 4.487485 6.090146 26 C 5.259661 2.375622 3.621333 2.354941 2.986404 27 C 6.427761 3.624196 2.346234 2.640941 3.600588 28 C 7.597047 4.077288 1.342266 4.025431 4.604441 29 C 7.835355 3.615363 2.349366 4.938421 5.082499 30 C 6.912130 2.342789 3.606443 4.791361 4.665526 31 C 5.588177 1.356022 4.063827 3.681356 3.656099 32 H 8.031885 6.921879 6.678262 4.766122 3.123123 33 H 6.782265 3.395068 4.818352 4.214697 2.134653 34 H 4.155525 4.786591 5.732857 0.972485 3.190515 35 H 2.843443 2.271539 6.225956 3.355780 4.121969 36 H 2.455859 7.214316 10.624897 6.061811 6.846718 37 H 4.434027 8.670305 11.353860 6.571936 7.222959 38 H 6.780609 10.751091 12.671835 7.974013 8.718140 39 H 7.115250 9.735216 9.797340 5.807132 7.434041 40 H 4.912859 7.366771 8.021911 3.650982 5.615961 41 H 6.573614 4.512096 2.588921 2.240903 3.710249 42 H 8.869826 4.502195 2.592357 5.981302 6.044363 43 H 7.347717 2.554052 4.505241 5.760765 5.401221 44 H 4.135039 2.330390 6.127820 3.358905 2.077046 45 H 3.528609 3.861682 6.737883 2.719112 2.041216 46 H 4.214392 4.656015 5.523073 2.601590 5.155374 47 H 3.473380 4.392344 6.613753 3.931036 5.953188 48 H 4.613671 3.484846 4.916325 3.335422 5.239978 6 7 8 9 10 6 N 0.000000 7 N 2.262451 0.000000 8 N 4.441863 6.403683 0.000000 9 N 9.104556 11.182936 7.626747 0.000000 10 C 1.319757 1.359457 5.723253 9.871184 0.000000 11 C 2.204444 1.319379 5.634059 11.260372 2.086129 12 C 2.432268 3.600481 3.344621 9.971311 3.469393 13 C 3.305732 4.368210 2.961305 9.982299 4.271634 14 C 4.623511 5.865022 2.476138 10.041733 5.719110 15 C 5.743337 6.869832 3.183137 10.375378 6.752320 16 C 4.730918 6.420712 1.301998 8.886631 5.989531 17 C 6.040665 8.046866 2.304967 7.760703 7.359137 18 C 5.239366 7.352384 1.379460 6.863604 6.542340 19 C 8.177853 10.315149 6.484462 1.159419 9.030598 20 C 5.602614 7.831889 2.463170 5.388924 6.823794 21 C 6.480121 8.736956 3.725844 4.831308 7.663588 22 C 7.191459 9.445661 4.870803 3.508374 8.264825 23 C 7.127225 9.330800 5.081002 2.595467 8.101654 24 C 6.334690 8.484110 4.247696 3.511224 7.305539 25 C 5.522246 7.695751 2.868425 4.834149 6.626578 26 C 4.020021 4.286159 4.427749 11.329724 4.613288 27 C 4.367079 4.326219 5.198887 11.513004 4.689703 28 C 5.435618 4.868479 6.550209 12.830335 5.513471 29 C 6.128803 5.347084 7.216626 13.909459 6.199041 30 C 5.887578 5.310805 6.686543 13.767500 6.141198 31 C 4.901413 4.801112 5.354352 12.542142 5.398276 32 H 2.098374 2.150395 6.350512 9.574732 1.080539 33 H 3.232487 2.146919 6.115701 12.202466 3.146021 34 H 3.212706 4.941540 1.960258 8.143941 4.318857 35 H 5.104910 6.114253 3.317398 10.935172 6.144817 36 H 6.909229 8.944495 3.347111 7.715673 8.217045 37 H 6.837674 9.056077 4.064117 5.635121 8.049739 38 H 8.006645 10.246877 5.828338 3.487888 9.050226 39 H 6.605279 8.632760 4.888551 3.493134 7.450605 40 H 5.142010 7.194569 2.523617 5.648773 6.215603 41 H 4.151445 4.379243 4.951105 10.715870 4.479015 42 H 7.066529 6.056219 8.291731 14.913533 7.010116 43 H 6.685137 5.999027 7.442737 14.673223 6.918100 44 H 3.256702 3.977598 4.043212 10.887879 4.123888 45 H 2.505031 4.191712 2.731773 9.124684 3.742351 46 H 5.631603 6.881618 3.003843 9.653006 6.619966 47 H 6.647452 7.870052 3.484797 10.568123 7.721666 48 H 6.080305 6.861191 4.186359 11.334176 6.941858 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336642 1.553661 0.000000 14 C 4.762027 2.550964 1.564255 0.000000 15 C 5.833521 3.921572 2.559080 1.535407 0.000000 16 C 5.437223 2.966170 2.521805 1.506226 2.487757 17 C 7.211971 4.770216 4.811725 3.916953 4.686610 18 C 6.651794 4.352353 4.260628 3.669838 4.361314 19 C 10.305178 8.899076 8.902484 8.914161 9.277588 20 C 7.349486 5.317488 5.267839 4.932931 5.495852 21 C 8.317104 6.335198 6.496774 6.138657 6.788371 22 C 9.185902 7.409294 7.560823 7.335603 7.902856 23 C 9.189406 7.607923 7.598922 7.531709 7.942801 24 C 8.321149 6.784882 6.581404 6.591854 6.877700 25 C 7.358446 5.597836 5.332388 5.232000 5.566977 26 C 3.216639 2.511570 1.526222 2.538022 3.006113 27 C 3.580976 3.564136 2.532099 3.629916 3.685449 28 C 4.220049 4.699057 3.806058 4.780674 4.691494 29 C 4.542575 5.060192 4.349724 5.134365 5.134220 30 C 4.255309 4.381179 3.848762 4.428272 4.667757 31 C 3.599582 3.107406 2.563115 3.124972 3.631376 32 H 3.129121 4.455192 5.201335 6.626730 7.605976 33 H 1.080607 2.859968 3.521846 4.816897 5.830583 34 H 4.312371 2.637352 1.925016 2.510515 3.102038 35 H 4.890811 2.755465 2.167105 1.092524 2.155594 36 H 8.137381 5.728429 5.870729 4.953828 5.686767 37 H 8.555220 6.479449 6.781954 6.302931 7.068907 38 H 10.013903 8.261014 8.516892 8.265696 8.884561 39 H 8.574097 7.250958 6.928456 7.068236 7.214713 40 H 6.824546 5.132190 4.629156 4.609144 4.786214 41 H 3.866320 3.800715 2.722457 3.871697 3.835215 42 H 5.366223 6.104450 5.432532 6.186620 6.103327 43 H 4.921693 5.064266 4.697795 5.102246 5.381366 44 H 2.748687 1.090829 2.189072 2.815700 4.233313 45 H 3.312140 1.090547 2.180844 2.756636 4.192749 46 H 5.999135 4.214082 2.776105 2.167624 1.091809 47 H 6.795991 4.718338 3.511365 2.173242 1.092588 48 H 5.799684 4.243663 2.823011 2.173443 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.432104 0.000000 18 C 2.226417 1.365922 0.000000 19 C 7.736595 6.614960 5.704195 0.000000 20 C 3.596190 2.537571 1.474786 4.229510 0.000000 21 C 4.717058 3.035927 2.503721 3.720474 1.399705 22 C 5.972924 4.412332 3.775671 2.453975 2.420685 23 C 6.317340 5.203710 4.268159 1.436049 2.793462 24 C 5.537445 4.938047 3.764291 2.455222 2.420254 25 C 4.154590 3.755556 2.486373 3.722114 1.399245 26 C 3.866633 6.242941 5.753665 10.278330 6.758705 27 C 4.884771 7.246035 6.565716 10.526835 7.380015 28 C 6.140767 8.539146 7.919671 11.864943 8.761920 29 C 6.585647 8.989624 8.556580 12.904582 9.549817 30 C 5.872366 8.207773 7.956101 12.711691 9.085120 31 C 4.525018 6.841385 6.597618 11.465428 7.750604 32 H 6.780058 7.966982 7.062589 8.829046 7.132829 33 H 5.700975 7.616086 7.188845 11.217088 8.037702 34 H 2.481401 4.224620 3.204865 7.087571 3.796145 35 H 2.119693 4.264107 4.328136 9.794141 5.699123 36 H 3.490841 1.079675 2.207512 6.609688 2.938114 37 H 4.822448 2.754845 2.728502 4.585923 2.160052 38 H 6.860760 5.079446 4.649805 2.673082 3.404084 39 H 6.179338 5.874704 4.633348 2.675286 3.403532 40 H 3.775063 4.020360 2.684436 4.596282 2.149504 41 H 4.907943 7.152611 6.297668 9.772793 6.925289 42 H 7.651341 10.057713 9.634832 13.924517 10.622250 43 H 6.514116 8.762535 8.651970 13.599466 9.855856 44 H 3.363571 5.099462 4.955951 9.799465 6.064684 45 H 2.570055 3.919326 3.501399 8.039239 4.420341 46 H 2.772246 4.812539 4.207022 8.592344 5.106190 47 H 2.698690 4.503824 4.416051 9.461337 5.608299 48 H 3.440152 5.718006 5.414206 10.252354 6.540116 21 22 23 24 25 21 C 0.000000 22 C 1.385575 0.000000 23 C 2.407956 1.399215 0.000000 24 C 2.787035 2.424267 1.398645 0.000000 25 C 2.412892 2.787968 2.408523 1.386197 0.000000 26 C 8.012315 9.052136 9.014308 7.922926 6.718110 27 C 8.692121 9.598356 9.362264 8.158986 7.080225 28 C 10.075347 10.982237 10.724366 9.501469 8.446381 29 C 10.825135 11.831681 11.701218 10.534178 9.397780 30 C 10.295006 11.401534 11.433195 10.360113 9.134932 31 C 8.937168 10.067617 10.158347 9.135141 7.878162 32 H 7.880270 8.311962 8.044989 7.305280 6.819363 33 H 9.037134 9.991913 10.050029 9.160578 8.115514 34 H 5.110689 5.994650 5.835152 4.726546 3.549329 35 H 6.792879 8.061757 8.388455 7.536662 6.163748 36 H 2.942362 4.260829 5.270703 5.277379 4.277872 37 H 1.084641 2.134099 3.386302 3.871405 3.400322 38 H 2.147904 1.083962 2.155573 3.405546 3.871894 39 H 3.871032 3.405678 2.155059 1.084010 2.148117 40 H 3.393799 3.871538 3.392019 2.143666 1.083586 41 H 8.256277 9.047635 8.679498 7.423637 6.446572 42 H 11.903492 12.899084 12.741044 11.554595 10.439809 43 H 11.018198 12.176881 12.292360 11.266027 10.008220 44 H 7.000110 8.154163 8.478680 7.726732 6.501405 45 H 5.336850 6.428453 6.730342 6.030498 4.854715 46 H 6.465624 7.451436 7.321010 6.159107 4.928298 47 H 6.815401 7.970538 8.111111 7.135626 5.820558 48 H 7.845765 8.947507 8.940182 7.825663 6.543599 26 27 28 29 30 26 C 0.000000 27 C 1.393522 0.000000 28 C 2.406040 1.385564 0.000000 29 C 2.823986 2.428310 1.385244 0.000000 30 C 2.442496 2.786111 2.381932 1.390375 0.000000 31 C 1.394709 2.379143 2.721588 2.393540 1.384109 32 H 5.588950 5.528911 6.322341 7.096166 7.144075 33 H 3.023849 3.480718 3.855784 3.864087 3.446780 34 H 3.197711 3.607153 4.991983 5.876011 5.636118 35 H 2.754821 4.036833 4.995651 5.051035 4.095084 36 H 7.296109 8.320875 9.608733 10.028331 9.201694 37 H 8.305315 9.125393 10.493540 11.128378 10.474053 38 H 10.022482 10.613246 11.997726 12.816771 12.340946 39 H 8.154239 8.206729 9.497209 10.623150 10.590185 40 H 5.914912 6.162768 7.507599 8.508303 8.336449 41 H 2.145051 1.081630 2.146778 3.402986 3.867633 42 H 3.906948 3.403547 2.146337 1.083176 2.163028 43 H 3.409394 3.869072 3.378808 2.163072 1.083477 44 H 2.742123 3.978635 4.912112 4.969501 4.043582 45 H 3.460844 4.470120 5.690267 6.118065 5.425895 46 H 3.332960 3.680878 4.777363 5.484320 5.256275 47 H 4.013248 4.746102 5.673329 5.998733 5.435586 48 H 2.670731 3.206767 3.962175 4.280375 3.887667 31 32 33 34 35 31 C 0.000000 32 H 6.439324 0.000000 33 H 2.994032 4.160187 0.000000 34 H 4.436763 4.953890 4.880605 0.000000 35 H 2.819298 7.126019 4.743069 3.509915 0.000000 36 H 7.838023 8.775879 8.548806 5.263544 5.209455 37 H 9.094868 8.332812 9.212017 5.639253 6.803621 38 H 10.992839 9.053435 10.825947 7.014327 8.929229 39 H 9.440671 7.361107 9.436575 5.011180 8.075685 40 H 7.137038 6.476419 7.538123 2.776186 5.624048 41 H 3.366585 5.174900 4.046829 3.163944 4.519883 42 H 3.386855 7.860255 4.626243 6.928867 6.059038 43 H 2.134959 7.939472 3.984731 6.557982 4.567229 44 H 2.809861 5.157839 2.720536 3.624607 2.575061 45 H 4.109251 4.588643 3.806989 2.528575 3.066363 46 H 4.263275 7.366491 6.151131 2.671014 3.060889 47 H 4.439964 8.572577 6.761868 3.918920 2.516852 48 H 3.085755 7.837828 5.633290 3.762585 2.474293 36 37 38 39 40 36 H 0.000000 37 H 2.338324 0.000000 38 H 4.727961 2.459882 0.000000 39 H 6.287883 4.955356 4.299522 0.000000 40 H 4.742959 4.295673 4.955471 2.474569 0.000000 41 H 8.228323 8.801303 10.084800 7.368836 5.484611 42 H 11.092440 12.211523 13.888518 11.603235 9.530782 43 H 9.706897 11.113078 13.084249 11.548873 9.251655 44 H 5.990007 6.998940 8.950023 8.253366 6.082929 45 H 4.825431 5.436161 7.239955 6.608355 4.563928 46 H 5.823900 6.904177 8.479696 6.379491 4.038204 47 H 5.396269 7.008762 8.906534 7.545360 5.146781 48 H 6.716024 8.127215 9.938988 8.087281 5.699809 41 42 43 44 45 41 H 0.000000 42 H 4.287197 0.000000 43 H 4.950665 2.521039 0.000000 44 H 4.460336 5.965962 4.524021 0.000000 45 H 4.538948 7.172939 6.080324 1.773379 0.000000 46 H 3.519467 6.445642 6.091369 4.761681 4.401836 47 H 4.913977 6.919868 6.017173 4.919053 4.847795 48 H 3.562735 5.182971 4.587476 4.429207 4.751765 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773573 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729499 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5820428884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5395920449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000246 -0.000089 0.000069 Rot= 1.000000 0.000002 0.000003 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3655 3552. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3655 3552. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001082 0.000001960 -0.000002462 2 9 -0.000002701 -0.000002499 0.000003438 3 9 -0.000002324 0.000001285 0.000001408 4 8 -0.000002074 0.000001125 -0.000004589 5 7 -0.000005032 0.000003770 0.000004626 6 7 0.000000922 0.000005387 -0.000007557 7 7 -0.000000858 -0.000000724 0.000002506 8 7 -0.000001531 0.000000299 -0.000003392 9 7 0.000000183 -0.000004927 -0.000000552 10 6 0.000003506 -0.000002572 0.000005440 11 6 -0.000000331 -0.000002199 -0.000001318 12 6 -0.000000167 0.000004031 -0.000002245 13 6 -0.000004647 -0.000004177 -0.000000029 14 6 0.000002372 0.000002638 0.000001279 15 6 -0.000007523 0.000000386 -0.000001432 16 6 -0.000002990 -0.000000914 0.000003672 17 6 -0.000005060 -0.000000083 0.000002062 18 6 0.000005076 -0.000001427 -0.000002312 19 6 -0.000000904 0.000004140 -0.000001672 20 6 0.000003617 -0.000004021 0.000002674 21 6 -0.000000126 0.000000165 0.000000073 22 6 -0.000006569 0.000001428 0.000001323 23 6 0.000006278 -0.000005898 -0.000000708 24 6 -0.000004334 0.000001003 -0.000007751 25 6 0.000000804 -0.000002607 0.000002576 26 6 -0.000000154 -0.000000859 0.000005424 27 6 0.000000469 -0.000000511 0.000000021 28 6 -0.000004039 0.000005325 -0.000009051 29 6 0.000003285 -0.000000777 0.000001739 30 6 0.000005430 0.000000835 -0.000003567 31 6 0.000003853 0.000002792 0.000002061 32 1 0.000001269 -0.000000581 -0.000000603 33 1 0.000002419 -0.000001136 0.000002976 34 1 0.000001227 0.000001737 -0.000000969 35 1 0.000001871 0.000000599 0.000001619 36 1 0.000000407 -0.000000178 0.000000101 37 1 -0.000000077 -0.000000084 -0.000000880 38 1 -0.000000273 -0.000002305 -0.000001208 39 1 -0.000000159 -0.000001496 -0.000001131 40 1 0.000000574 0.000000265 -0.000000411 41 1 0.000000814 -0.000000491 0.000001834 42 1 -0.000000903 0.000000381 0.000003365 43 1 -0.000000699 0.000001298 0.000000608 44 1 0.000004784 -0.000000584 0.000001890 45 1 -0.000000127 -0.000000740 0.000002592 46 1 0.000002289 -0.000000567 0.000000843 47 1 0.000001159 0.000000994 -0.000001224 48 1 -0.000000085 0.000000515 -0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009051 RMS 0.000002841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006691 RMS 0.000001740 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= -6.01D-09 DEPred=-7.75D-09 R= 7.75D-01 Trust test= 7.75D-01 RLast= 8.90D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00020 0.00115 0.00184 0.00232 0.00357 Eigenvalues --- 0.00403 0.00572 0.00710 0.00816 0.00855 Eigenvalues --- 0.01067 0.01291 0.01591 0.01667 0.01709 Eigenvalues --- 0.01827 0.01870 0.01947 0.02056 0.02066 Eigenvalues --- 0.02116 0.02154 0.02182 0.02228 0.02266 Eigenvalues --- 0.02338 0.02387 0.02504 0.02516 0.02776 Eigenvalues --- 0.02789 0.03018 0.03389 0.03674 0.03866 Eigenvalues --- 0.04152 0.04395 0.04499 0.04773 0.04908 Eigenvalues --- 0.05143 0.05388 0.05588 0.06066 0.06380 Eigenvalues --- 0.07022 0.07618 0.08124 0.08311 0.09007 Eigenvalues --- 0.10743 0.10939 0.12055 0.12696 0.13046 Eigenvalues --- 0.13558 0.13693 0.13978 0.14564 0.14794 Eigenvalues --- 0.15030 0.15297 0.15645 0.15837 0.16200 Eigenvalues --- 0.16559 0.17134 0.17624 0.17823 0.18715 Eigenvalues --- 0.19211 0.19396 0.19911 0.20481 0.21052 Eigenvalues --- 0.21240 0.21839 0.22059 0.22343 0.22717 Eigenvalues --- 0.23169 0.23349 0.24286 0.25306 0.25804 Eigenvalues --- 0.26668 0.27533 0.28081 0.28762 0.29317 Eigenvalues --- 0.29432 0.30317 0.31751 0.32589 0.32787 Eigenvalues --- 0.32916 0.33542 0.34055 0.34308 0.34538 Eigenvalues --- 0.34886 0.34947 0.35244 0.35462 0.35573 Eigenvalues --- 0.35672 0.35688 0.35921 0.36079 0.36182 Eigenvalues --- 0.36395 0.37046 0.37264 0.38145 0.38661 Eigenvalues --- 0.40106 0.40994 0.41762 0.42415 0.42951 Eigenvalues --- 0.43835 0.44882 0.45374 0.46005 0.46522 Eigenvalues --- 0.47822 0.48361 0.48734 0.49521 0.50654 Eigenvalues --- 0.51543 0.52130 0.53231 0.53957 0.55752 Eigenvalues --- 0.61938 0.72412 1.23690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 234 233 232 231 230 RFO step: Lambda=-1.43761361D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01776 0.00546 0.01005 0.20679 0.75994 Iteration 1 RMS(Cart)= 0.00007459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27891 0.00000 -0.00001 0.00000 -0.00001 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00001 3.24821 R3 2.56251 0.00000 0.00001 0.00000 0.00000 2.56252 R4 2.53651 0.00000 -0.00001 -0.00001 -0.00001 2.53650 R5 2.64963 0.00000 -0.00001 0.00000 -0.00001 2.64962 R6 1.83773 0.00000 -0.00001 0.00001 0.00000 1.83773 R7 2.55477 0.00000 0.00000 -0.00001 -0.00001 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73142 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49398 0.00000 -0.00001 0.00000 -0.00001 2.49397 R11 2.56900 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49327 0.00000 0.00000 0.00000 -0.00001 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04205 0.00000 -0.00001 0.00000 -0.00001 2.04204 R18 2.93599 0.00001 0.00002 0.00000 0.00002 2.93602 R19 2.06137 0.00000 -0.00001 0.00001 -0.00001 2.06136 R20 2.06084 0.00000 0.00001 0.00000 0.00001 2.06084 R21 2.95601 0.00000 -0.00001 0.00001 0.00000 2.95601 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90150 0.00000 0.00001 0.00000 0.00001 2.90150 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 -0.00001 0.00000 -0.00001 2.06456 R26 2.06322 0.00000 0.00001 0.00000 0.00001 2.06323 R27 2.06469 0.00000 0.00000 0.00000 -0.00001 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58122 0.00000 0.00001 0.00000 0.00001 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00001 2.78695 R32 2.71374 0.00000 -0.00001 -0.00001 -0.00001 2.71373 R33 2.64506 0.00000 0.00000 0.00000 -0.00001 2.64505 R34 2.64419 0.00000 -0.00001 0.00000 0.00000 2.64419 R35 2.61836 0.00000 0.00000 0.00001 0.00000 2.61836 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64413 0.00001 0.00001 0.00000 0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61953 -0.00001 -0.00001 0.00000 -0.00001 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63337 0.00000 0.00001 0.00000 0.00001 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61834 0.00001 0.00001 0.00000 0.00001 2.61835 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61773 -0.00001 -0.00002 0.00000 -0.00002 2.61772 R48 2.62743 0.00000 -0.00001 0.00000 -0.00001 2.62742 R49 2.04691 0.00000 -0.00001 0.00000 -0.00001 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00001 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 -0.00001 1.56240 A2 1.86623 0.00000 0.00001 0.00000 0.00001 1.86624 A3 1.91283 0.00000 -0.00001 0.00000 -0.00001 1.91281 A4 2.10773 0.00000 0.00000 -0.00001 0.00000 2.10772 A5 2.26041 0.00000 0.00000 0.00001 0.00001 2.26042 A6 1.78666 0.00001 0.00002 0.00000 0.00002 1.78668 A7 1.78514 0.00000 0.00001 -0.00001 0.00000 1.78514 A8 1.95873 0.00000 -0.00001 0.00000 -0.00001 1.95873 A9 2.01092 0.00000 -0.00001 0.00000 -0.00001 2.01091 A10 2.12207 0.00000 0.00002 0.00000 0.00002 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00001 0.00001 1.92921 A13 2.14409 0.00000 0.00000 -0.00001 -0.00001 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95480 0.00001 0.00002 0.00001 0.00003 1.95483 A16 1.90522 0.00000 -0.00002 0.00000 -0.00001 1.90521 A17 1.85636 0.00000 -0.00001 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 -0.00001 0.00000 1.92897 A19 1.91796 0.00000 -0.00001 -0.00001 -0.00002 1.91793 A20 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A21 1.91615 0.00000 0.00001 0.00001 0.00002 1.91616 A22 1.92925 0.00000 0.00001 0.00000 0.00002 1.92927 A23 1.86729 0.00000 -0.00003 0.00001 -0.00002 1.86726 A24 1.91641 0.00000 -0.00001 -0.00001 -0.00001 1.91640 A25 1.90704 0.00000 0.00000 -0.00001 -0.00001 1.90704 A26 1.92705 0.00000 0.00001 0.00000 0.00001 1.92706 A27 1.94247 0.00000 0.00001 0.00000 0.00001 1.94247 A28 1.92714 0.00000 0.00000 0.00001 0.00001 1.92716 A29 1.88484 0.00000 -0.00001 -0.00001 -0.00002 1.88482 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91545 A31 1.90343 0.00000 0.00001 -0.00001 0.00000 1.90343 A32 1.88935 0.00000 -0.00001 0.00002 0.00000 1.88935 A33 1.92061 0.00000 -0.00002 -0.00001 -0.00002 1.92059 A34 1.92756 0.00000 0.00001 0.00000 0.00001 1.92757 A35 1.92813 0.00000 0.00001 0.00000 0.00000 1.92814 A36 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89179 0.00000 0.00000 0.00000 0.00001 1.89180 A39 1.98441 0.00000 0.00001 0.00000 0.00001 1.98443 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A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09320 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00001 2.10023 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10592 A64 2.08381 0.00000 0.00000 -0.00001 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09805 0.00000 0.00001 -0.00001 0.00000 2.09805 A67 2.14013 0.00000 -0.00001 0.00001 0.00000 2.14013 A68 2.04449 0.00000 -0.00001 0.00000 0.00000 2.04449 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08757 0.00000 0.00000 0.00000 -0.00001 2.08756 A71 2.10222 0.00000 0.00001 0.00000 0.00001 2.10223 A72 2.07082 0.00000 0.00000 0.00000 -0.00001 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00001 2.07574 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00001 0.00001 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11999 0.00000 -0.00001 0.00000 -0.00001 2.11998 A78 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0.00000 0.00000 -0.00003 -0.00003 -0.03451 D49 -3.14057 0.00000 -0.00001 0.00000 -0.00002 -3.14059 D50 2.03896 0.00000 0.00000 -0.00002 -0.00003 2.03893 D51 -1.06713 0.00000 -0.00002 0.00000 -0.00001 -1.06715 D52 -2.13477 0.00000 -0.00001 -0.00003 -0.00004 -2.13481 D53 1.04232 0.00000 -0.00002 -0.00001 -0.00003 1.04229 D54 1.00277 0.00000 0.00003 -0.00002 0.00001 1.00277 D55 3.10061 0.00000 0.00002 -0.00002 0.00000 3.10061 D56 -1.08983 0.00000 0.00004 -0.00002 0.00002 -1.08981 D57 -1.13578 0.00000 0.00001 -0.00003 -0.00002 -1.13580 D58 0.96206 0.00000 0.00001 -0.00003 -0.00002 0.96204 D59 3.05481 0.00000 0.00002 -0.00003 0.00000 3.05481 D60 3.08042 0.00000 0.00002 -0.00004 -0.00002 3.08040 D61 -1.10492 0.00000 0.00002 -0.00004 -0.00003 -1.10495 D62 0.98783 0.00000 0.00003 -0.00004 -0.00001 0.98782 D63 2.36431 0.00000 -0.00007 -0.00003 -0.00010 2.36421 D64 -0.79065 0.00000 -0.00005 0.00000 -0.00006 -0.79071 D65 -1.77127 0.00000 -0.00005 -0.00003 -0.00008 -1.77135 D66 1.35696 0.00000 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0.00086 0.00000 0.00000 -0.00002 -0.00003 0.00083 D104 3.13317 0.00000 0.00000 -0.00002 -0.00002 3.13315 D105 -0.02550 0.00000 -0.00005 0.00001 -0.00004 -0.02553 D106 3.10528 0.00000 0.00001 0.00000 0.00000 3.10528 D107 -3.13261 0.00000 -0.00006 0.00003 -0.00003 -3.13264 D108 -0.00184 0.00000 -0.00001 0.00002 0.00001 -0.00183 D109 3.14047 0.00000 0.00001 -0.00001 0.00000 3.14047 D110 0.00071 0.00000 0.00002 0.00001 0.00003 0.00074 D111 0.00823 0.00000 0.00001 -0.00001 -0.00001 0.00823 D112 -3.13152 0.00000 0.00002 0.00001 0.00002 -3.13150 D113 -3.14110 0.00000 -0.00001 0.00003 0.00002 -3.14108 D114 -0.00088 0.00000 0.00001 0.00002 0.00003 -0.00085 D115 -0.00134 0.00000 -0.00002 0.00001 -0.00001 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00038 0.00000 0.00001 -0.00001 0.00000 0.00038 D118 3.14127 0.00000 0.00004 -0.00001 0.00003 3.14130 D119 -3.13982 0.00000 -0.00001 -0.00001 -0.00002 -3.13984 D120 0.00107 0.00000 0.00001 0.00000 0.00001 0.00108 D121 3.13220 0.00000 0.00005 -0.00001 0.00004 3.13224 D122 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00870 0.00000 0.00003 -0.00002 0.00001 -0.00869 D124 -3.13967 0.00000 -0.00002 0.00000 -0.00003 -3.13970 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-2.047682D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989271 7.925999 6.668487 2 9 0 -2.028065 10.802583 2.837233 3 9 0 2.391119 9.503407 -0.018363 4 8 0 1.075309 8.397818 4.446947 5 7 0 1.120099 11.156093 5.091848 6 7 0 2.129700 10.893321 5.951703 7 7 0 2.734126 12.507260 4.485923 8 7 0 -0.506319 7.357921 6.483815 9 7 0 3.780769 4.283802 11.991799 10 6 0 3.069003 11.728068 5.548397 11 6 0 1.502049 12.113213 4.226182 12 6 0 -0.106759 10.393215 5.136820 13 6 0 -0.065841 9.168229 4.182024 14 6 0 -1.361373 8.310761 4.364334 15 6 0 -1.360455 7.093217 3.428883 16 6 0 -1.492533 7.854232 5.793702 17 6 0 -2.206005 7.240270 8.036266 18 6 0 -0.887193 7.011817 7.763678 19 6 0 2.993724 4.748761 11.278617 20 6 0 0.112511 6.436673 8.682812 21 6 0 -0.104854 6.412671 10.065325 22 6 0 0.834236 5.857682 10.919677 23 6 0 2.016748 5.323015 10.396592 24 6 0 2.249604 5.351199 9.017753 25 6 0 1.301560 5.905007 8.171563 26 6 0 0.050724 9.656770 2.740817 27 6 0 1.176497 9.341443 1.982450 28 6 0 1.295349 9.822023 0.688339 29 6 0 0.327080 10.619263 0.100338 30 6 0 -0.801612 10.940730 0.845886 31 6 0 -0.918371 10.458434 2.137987 32 1 0 4.028700 11.781489 6.042053 33 1 0 0.858203 12.485124 3.442062 34 1 0 0.938882 7.978454 5.313692 35 1 0 -2.220434 8.942550 4.126723 36 1 0 -2.753904 7.027497 8.941932 37 1 0 -1.005960 6.847025 10.484597 38 1 0 0.661485 5.844334 11.989700 39 1 0 3.167932 4.938705 8.615762 40 1 0 1.476271 5.924250 7.102327 41 1 0 1.956704 8.728697 2.413438 42 1 0 0.456262 10.978391 -0.913367 43 1 0 -1.590915 11.560700 0.437769 44 1 0 -0.943738 11.046091 4.885584 45 1 0 -0.221486 10.056440 6.167705 46 1 0 -0.473926 6.482400 3.610619 47 1 0 -2.250550 6.482271 3.596867 48 1 0 -1.354445 7.413689 2.384663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886426 0.000000 3 F 8.726441 5.419546 0.000000 4 O 4.656036 4.243230 4.784629 0.000000 5 N 5.459507 3.888341 5.519159 2.833016 0.000000 6 N 5.960088 5.195688 6.135298 3.098962 1.351923 7 N 7.649106 5.320016 5.424885 4.431784 2.190407 8 N 2.553795 5.242039 7.434822 2.780605 4.359921 9 N 9.350759 12.650816 13.168880 9.009408 10.095389 10 C 7.239684 5.846968 6.033031 4.034671 2.081783 11 C 6.608296 4.013557 5.061393 3.746332 1.345862 12 C 4.091703 3.024418 5.797160 2.419673 1.445401 13 C 4.033867 2.886157 4.877730 1.402120 2.487134 14 C 2.847317 2.997614 5.891658 2.439636 3.844852 15 C 3.720430 3.815121 5.636207 2.944722 5.042376 16 C 1.735116 4.209546 7.182105 2.950093 4.268574 17 C 1.718880 6.304893 9.546329 4.999015 5.921675 18 C 2.540454 6.319917 8.804290 4.095500 5.323807 19 C 8.194167 11.537941 12.271575 7.979201 9.101675 20 C 3.987060 7.603553 9.503018 4.766091 6.015245 21 C 4.706223 8.672680 10.838049 6.074518 6.981120 22 C 6.080276 9.898015 11.634256 6.957488 7.881527 23 C 6.762730 10.174973 11.228852 6.763061 7.935306 24 C 6.292412 9.285196 9.945464 5.617217 7.098260 25 C 4.975428 7.970429 9.011688 4.487546 6.090277 26 C 5.259632 2.375615 3.621332 2.354912 2.986449 27 C 6.427756 3.624197 2.346230 2.640911 3.600623 28 C 7.597041 4.077293 1.342259 4.025408 4.604491 29 C 7.835332 3.615371 2.349358 4.938387 5.082542 30 C 6.912100 2.342805 3.606432 4.791332 4.665570 31 C 5.588138 1.356025 4.063822 3.681331 3.656143 32 H 8.031759 6.921961 6.678322 4.766142 3.123135 33 H 6.782219 3.395189 4.818196 4.214617 2.134644 34 H 4.155551 4.786578 5.732826 0.972485 3.190524 35 H 2.843422 2.271456 6.225971 3.355771 4.121941 36 H 2.455862 7.214254 10.624890 6.061810 6.846630 37 H 4.434005 8.670254 11.353796 6.571899 7.222876 38 H 6.780609 10.751073 12.671781 7.973999 8.718112 39 H 7.115262 9.735237 9.797350 5.807198 7.434212 40 H 4.912869 7.366785 8.021941 3.651076 5.616143 41 H 6.573616 4.512094 2.588929 2.240869 3.710261 42 H 8.869797 4.502198 2.592351 5.981265 6.044407 43 H 7.347673 2.554070 4.505231 5.760736 5.401273 44 H 4.134963 2.330409 6.127793 3.358914 2.077033 45 H 3.528484 3.861671 6.737878 2.719139 2.041214 46 H 4.214438 4.655905 5.523087 2.601615 5.155420 47 H 3.473457 4.392225 6.613793 3.931068 5.953222 48 H 4.613704 3.484707 4.916371 3.335450 5.240019 6 7 8 9 10 6 N 0.000000 7 N 2.262442 0.000000 8 N 4.441936 6.403730 0.000000 9 N 9.104643 11.182974 7.626744 0.000000 10 C 1.319753 1.359461 5.723296 9.871228 0.000000 11 C 2.204429 1.319376 5.634115 11.260420 2.086129 12 C 2.432260 3.600484 3.344705 9.971386 3.469393 13 C 3.305768 4.368215 2.961331 9.982316 4.271650 14 C 4.623520 5.865023 2.476130 10.041725 5.719110 15 C 5.743395 6.869847 3.183115 10.375381 6.752354 16 C 4.730919 6.420717 1.301998 8.886624 5.989523 17 C 6.040573 8.046802 2.304968 7.760697 7.359044 18 C 5.239367 7.352383 1.379457 6.863596 6.542323 19 C 8.177907 10.315154 6.484454 1.159421 9.030605 20 C 5.602653 7.831907 2.463176 5.388912 6.823801 21 C 6.480072 8.736908 3.725840 4.831299 7.663514 22 C 7.191429 9.445617 4.870798 3.508362 8.264761 23 C 7.127279 9.330811 5.080997 2.595462 8.101663 24 C 6.334836 8.484189 4.247691 3.511233 7.305635 25 C 5.522397 7.695839 2.868428 4.834148 6.626681 26 C 4.020073 4.286180 4.427757 11.329726 4.613327 27 C 4.367137 4.326198 5.198895 11.512994 4.689726 28 C 5.435698 4.868492 6.550217 12.830332 5.513530 29 C 6.128867 5.347126 7.216625 13.909453 6.199107 30 C 5.887631 5.310869 6.686550 13.767508 6.141267 31 C 4.901458 4.801169 5.354362 12.542153 5.398334 32 H 2.098382 2.150397 6.350552 9.574772 1.080541 33 H 3.232467 2.146910 6.115750 12.202503 3.146016 34 H 3.212718 4.941477 1.960319 8.143948 4.318809 35 H 5.104873 6.114234 3.317397 10.935163 6.144787 36 H 6.909099 8.944400 3.347112 7.715666 8.216915 37 H 6.837544 9.055970 4.064100 5.635117 8.049595 38 H 8.006580 10.246809 5.828334 3.487864 9.050130 39 H 6.605496 8.632890 4.888550 3.493150 7.450770 40 H 5.142234 7.194706 2.523614 5.648780 6.215770 41 H 4.151486 4.379169 4.951108 10.715844 4.478996 42 H 7.066598 6.056273 8.291722 14.913523 7.010194 43 H 6.685196 5.999126 7.442740 14.673236 6.918191 44 H 3.256681 3.977617 4.043300 10.887966 4.123894 45 H 2.505016 4.191725 2.731860 9.124772 3.742352 46 H 5.631675 6.881620 3.003804 9.653002 6.619997 47 H 6.647496 7.870065 3.484763 10.568110 7.721690 48 H 6.080368 6.861208 4.186344 11.334182 6.941899 11 12 13 14 15 11 C 0.000000 12 C 2.525058 0.000000 13 C 3.336639 1.553673 0.000000 14 C 4.762028 2.550961 1.564254 0.000000 15 C 5.833522 3.921580 2.559086 1.535409 0.000000 16 C 5.437238 2.966192 2.521814 1.506225 2.487761 17 C 7.211933 4.770187 4.811706 3.916943 4.686636 18 C 6.651812 4.352392 4.260631 3.669829 4.361313 19 C 10.305198 8.899130 8.902487 8.914147 9.277590 20 C 7.349522 5.317552 5.267855 4.932929 5.495857 21 C 8.317085 6.335210 6.496757 6.138638 6.788375 22 C 9.185887 7.409316 7.560809 7.335585 7.902860 23 C 9.189433 7.607983 7.598928 7.531697 7.942801 24 C 8.321227 6.784984 6.581434 6.591848 6.877690 25 C 7.358536 5.597949 5.332432 5.232003 5.566973 26 C 3.216639 2.511569 1.526216 2.538023 3.006104 27 C 3.580926 3.564130 2.532100 3.629939 3.685487 28 C 4.220024 4.699058 3.806063 4.780692 4.691509 29 C 4.542579 5.060184 4.349717 5.134365 5.134197 30 C 4.255346 4.381176 3.848757 4.428266 4.667711 31 C 3.599623 3.107405 2.563108 3.124959 3.631327 32 H 3.129121 4.455196 5.201356 6.626732 7.606021 33 H 1.080601 2.859972 3.521817 4.816888 5.830547 34 H 4.312317 2.637370 1.925021 2.510554 3.102112 35 H 4.890795 2.755422 2.167086 1.092521 2.155591 36 H 8.137318 5.728378 5.870702 4.953818 5.686803 37 H 8.555151 6.479409 6.781905 6.302893 7.068902 38 H 10.013871 8.261022 8.516871 8.265677 8.884567 39 H 8.574214 7.251090 6.928506 7.068239 7.214702 40 H 6.824672 5.132333 4.629220 4.609150 4.786198 41 H 3.866226 3.800698 2.722456 3.871730 3.835292 42 H 5.366233 6.104440 5.432521 6.186612 6.103291 43 H 4.921765 5.064270 4.697789 5.102226 5.381290 44 H 2.748716 1.090826 2.189079 2.815697 4.233301 45 H 3.312160 1.090552 2.180843 2.756607 4.192742 46 H 5.999121 4.214092 2.776097 2.167614 1.091815 47 H 6.795995 4.718345 3.511372 2.173251 1.092586 48 H 5.799679 4.243661 2.823015 2.173450 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432095 0.000000 18 C 2.226411 1.365928 0.000000 19 C 7.736585 6.614956 5.704186 0.000000 20 C 3.596192 2.537579 1.474790 4.229496 0.000000 21 C 4.717045 3.035924 2.503719 3.720465 1.399702 22 C 5.972912 4.412332 3.775669 2.453963 2.420678 23 C 6.317334 5.203715 4.268157 1.436043 2.793456 24 C 5.537442 4.938052 3.764286 2.455230 2.420249 25 C 4.154595 3.755562 2.486371 3.722110 1.399243 26 C 3.866638 6.242922 5.753659 10.278318 6.758708 27 C 4.884788 7.246029 6.565712 10.526811 7.380014 28 C 6.140782 8.539142 7.919669 11.864925 8.761923 29 C 6.585649 8.989608 8.556570 12.904561 9.549814 30 C 5.872369 8.207757 7.956100 12.711684 9.085128 31 C 4.525017 6.841365 6.597616 11.465425 7.750613 32 H 6.780047 7.966875 7.062561 8.829045 7.132826 33 H 5.700994 7.616073 7.188871 11.217101 8.037741 34 H 2.481454 4.224646 3.204897 7.087568 3.796175 35 H 2.119692 4.264093 4.328129 9.794125 5.699122 36 H 3.490831 1.079674 2.207518 6.609687 2.938120 37 H 4.822418 2.754827 2.728491 4.585919 2.160045 38 H 6.860749 5.079446 4.649805 2.673061 3.404078 39 H 6.179340 5.874710 4.633344 2.675299 3.403528 40 H 3.775066 4.020361 2.684427 4.596285 2.149500 41 H 4.907963 7.152604 6.297658 9.772752 6.925277 42 H 7.651335 10.057690 9.634816 13.924491 10.622241 43 H 6.514108 8.762512 8.651966 13.599464 9.855864 44 H 3.363601 5.099449 4.956005 9.799532 6.064761 45 H 2.570050 3.919266 3.501432 8.039307 4.420410 46 H 2.772243 4.812568 4.207014 8.592339 5.106186 47 H 2.698694 4.503866 4.416047 9.461329 5.608294 48 H 3.440159 5.718028 5.414206 10.252357 6.540122 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407962 1.399221 0.000000 24 C 2.787042 2.424274 1.398647 0.000000 25 C 2.412894 2.787967 2.408518 1.386191 0.000000 26 C 8.012290 9.052111 9.014298 7.922937 6.718134 27 C 8.692090 9.598320 9.362242 8.158988 7.080244 28 C 10.075322 10.982208 10.724349 9.501473 8.446401 29 C 10.825107 11.831650 11.701199 10.534176 9.397792 30 C 10.294991 11.401519 11.433191 10.360124 9.134954 31 C 8.937152 10.067603 10.158347 9.135157 7.878187 32 H 7.880177 8.311878 8.044989 7.305382 6.819468 33 H 9.037133 9.991911 10.050051 9.160634 8.115583 34 H 5.110682 5.994638 5.835154 4.726576 3.549386 35 H 6.792861 8.061739 8.388444 7.536658 6.163752 36 H 2.942361 4.260832 5.270712 5.277387 4.277878 37 H 1.084640 2.134107 3.386313 3.871411 3.400319 38 H 2.147906 1.083961 2.155575 3.405550 3.871892 39 H 3.871038 3.405684 2.155058 1.084009 2.148114 40 H 3.393798 3.871537 3.392017 2.143662 1.083586 41 H 8.256232 9.047583 8.679460 7.423628 6.446584 42 H 11.903458 12.899048 12.741019 11.554587 10.439813 43 H 11.018186 12.176870 12.292360 11.266038 10.008240 44 H 7.000144 8.154204 8.478754 7.726839 6.501520 45 H 5.336862 6.428480 6.730415 6.030618 4.854844 46 H 6.465624 7.451435 7.321001 6.159085 4.928280 47 H 6.815409 7.970543 8.111101 7.135594 5.820530 48 H 7.845768 8.947510 8.940183 7.825657 6.543600 26 27 28 29 30 26 C 0.000000 27 C 1.393527 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823985 2.428307 1.385237 0.000000 30 C 2.442497 2.786110 2.381925 1.390369 0.000000 31 C 1.394710 2.379146 2.721590 2.393539 1.384112 32 H 5.588997 5.528948 6.322418 7.096248 7.144154 33 H 3.023798 3.480591 3.855670 3.864020 3.446777 34 H 3.197695 3.607128 4.991964 5.875988 5.636106 35 H 2.754814 4.036850 4.995666 5.051036 4.095078 36 H 7.296084 8.320865 9.608726 10.028311 9.201673 37 H 8.305262 9.125335 10.493488 11.128324 10.474011 38 H 10.022451 10.613202 11.997689 12.816735 12.340927 39 H 8.154269 8.206750 9.497231 10.623164 10.590210 40 H 5.914952 6.162809 7.507637 8.508327 8.336478 41 H 2.145054 1.081634 2.146793 3.402991 3.867637 42 H 3.906943 3.403541 2.146326 1.083171 2.163015 43 H 3.409393 3.869071 3.378802 2.163069 1.083477 44 H 2.742115 3.978619 4.912099 4.969481 4.043570 45 H 3.460838 4.470116 5.690271 6.118058 5.425889 46 H 3.332932 3.680891 4.777357 5.484279 5.256218 47 H 4.013244 4.746142 5.673348 5.998716 5.435547 48 H 2.670722 3.206817 3.962195 4.280346 3.887605 31 32 33 34 35 31 C 0.000000 32 H 6.439388 0.000000 33 H 2.994044 4.160181 0.000000 34 H 4.436755 4.953844 4.880532 0.000000 35 H 2.819280 7.125991 4.743058 3.509936 0.000000 36 H 7.837996 8.775731 8.548776 5.263564 5.209439 37 H 9.094825 8.332643 9.211979 5.639219 6.803582 38 H 10.992821 9.053311 10.825937 7.014306 8.929211 39 H 9.440702 7.361290 9.436655 5.011227 8.075687 40 H 7.137073 6.476598 7.538210 2.776284 5.624053 41 H 3.366589 5.174897 4.046668 3.163906 4.519907 42 H 3.386847 7.860353 4.626183 6.928839 6.059030 43 H 2.134959 7.939574 3.984786 6.557972 4.567208 44 H 2.809853 5.157846 2.720582 3.624628 2.575016 45 H 4.109243 4.588645 3.807015 2.528601 3.066293 46 H 4.263218 7.366537 6.151071 2.671079 3.060880 47 H 4.439922 8.572610 6.761846 3.918996 2.516868 48 H 3.085690 7.837884 5.633237 3.762648 2.474292 36 37 38 39 40 36 H 0.000000 37 H 2.338309 0.000000 38 H 4.727964 2.459898 0.000000 39 H 6.287891 4.955361 4.299523 0.000000 40 H 4.742960 4.295664 4.955469 2.474571 0.000000 41 H 8.228313 8.801231 10.084737 7.368848 5.484653 42 H 11.092413 12.211464 13.888476 11.603243 9.530798 43 H 9.706867 11.113040 13.084237 11.548897 9.251678 44 H 5.989971 6.998926 8.950054 8.253497 6.083062 45 H 4.825346 5.436110 7.239965 6.608506 4.564087 46 H 5.823944 6.904171 8.479698 6.379465 4.038171 47 H 5.396328 7.008771 8.906545 7.545319 5.146730 48 H 6.716056 8.127206 9.938993 8.087276 5.699801 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950668 2.521028 0.000000 44 H 4.460312 5.965938 4.524017 0.000000 45 H 4.538936 7.172929 6.080321 1.773384 0.000000 46 H 3.519525 6.445590 6.091287 4.761673 4.401838 47 H 4.914053 6.919836 6.017098 4.919045 4.847782 48 H 3.562833 5.182929 4.587376 4.429179 4.751751 46 47 48 46 H 0.000000 47 H 1.776677 0.000000 48 H 1.773579 1.772000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327618 0.0729497 0.0654672 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5808213314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5383705205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000013 0.000025 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3057 2954. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3589 1035. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000001778 -0.000000759 0.000001044 2 9 -0.000000997 0.000000519 0.000000016 3 9 0.000001581 -0.000000330 -0.000002451 4 8 -0.000000003 -0.000001117 0.000002910 5 7 0.000002322 -0.000000097 -0.000001110 6 7 0.000003961 -0.000003331 0.000000076 7 7 0.000003284 -0.000005663 0.000000469 8 7 -0.000000835 0.000000808 -0.000002604 9 7 -0.000001499 -0.000001066 -0.000002293 10 6 -0.000000090 0.000004828 0.000004784 11 6 -0.000004762 0.000001289 -0.000000592 12 6 -0.000001786 -0.000000798 0.000001999 13 6 -0.000002237 0.000001650 0.000000837 14 6 0.000000329 0.000001239 -0.000001842 15 6 0.000000458 0.000000535 -0.000000011 16 6 0.000001351 0.000002437 -0.000001055 17 6 -0.000000828 -0.000000402 0.000000933 18 6 -0.000000737 -0.000000081 0.000001692 19 6 0.000003870 -0.000004337 0.000000862 20 6 0.000000419 -0.000001385 -0.000001854 21 6 0.000001444 -0.000001150 0.000000867 22 6 -0.000003825 -0.000000738 -0.000002003 23 6 -0.000001333 -0.000000417 -0.000000910 24 6 -0.000001421 -0.000000254 -0.000001689 25 6 -0.000000549 -0.000001315 -0.000000919 26 6 0.000002308 0.000001315 -0.000000938 27 6 -0.000002108 0.000000036 -0.000000313 28 6 -0.000001598 0.000002668 0.000003812 29 6 0.000001704 0.000000655 -0.000001832 30 6 -0.000002109 0.000000289 0.000002793 31 6 0.000003273 0.000000147 0.000001163 32 1 -0.000000669 -0.000001516 -0.000000537 33 1 -0.000000086 0.000001227 0.000000466 34 1 0.000000013 0.000001534 -0.000002965 35 1 -0.000000469 0.000000492 0.000002140 36 1 0.000000218 -0.000000520 0.000000226 37 1 -0.000000309 -0.000000578 0.000000440 38 1 -0.000000052 -0.000001040 -0.000000063 39 1 0.000000598 -0.000001307 -0.000001653 40 1 0.000000237 -0.000000521 -0.000000402 41 1 -0.000001141 0.000000958 -0.000000768 42 1 0.000000000 0.000001870 0.000000131 43 1 -0.000000143 0.000002090 0.000000447 44 1 0.000002149 -0.000000844 0.000001631 45 1 0.000000046 0.000001637 0.000000310 46 1 -0.000001098 0.000000305 -0.000000876 47 1 -0.000000285 0.000000776 -0.000000562 48 1 -0.000000374 0.000000260 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005663 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003199 RMS 0.000000926 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= -1.10D-09 DEPred=-2.05D-09 R= 5.39D-01 Trust test= 5.39D-01 RLast= 4.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00067 0.00173 0.00260 0.00330 0.00366 Eigenvalues --- 0.00536 0.00642 0.00732 0.00741 0.00993 Eigenvalues --- 0.01333 0.01433 0.01571 0.01662 0.01751 Eigenvalues --- 0.01817 0.01873 0.01983 0.02063 0.02074 Eigenvalues --- 0.02104 0.02153 0.02210 0.02246 0.02259 Eigenvalues --- 0.02352 0.02414 0.02475 0.02530 0.02854 Eigenvalues --- 0.03015 0.03347 0.03468 0.03649 0.04064 Eigenvalues --- 0.04220 0.04445 0.04579 0.04880 0.05117 Eigenvalues --- 0.05209 0.05445 0.05586 0.05879 0.06372 Eigenvalues --- 0.07036 0.07658 0.08173 0.08408 0.08983 Eigenvalues --- 0.10647 0.11060 0.12372 0.12737 0.13247 Eigenvalues --- 0.13514 0.13699 0.14179 0.14485 0.14842 Eigenvalues --- 0.15079 0.15339 0.15636 0.15783 0.15900 Eigenvalues --- 0.16581 0.16740 0.17595 0.17898 0.18742 Eigenvalues --- 0.19188 0.19472 0.19595 0.20501 0.20714 Eigenvalues --- 0.21430 0.21656 0.22079 0.22610 0.22778 Eigenvalues --- 0.23270 0.24022 0.24293 0.25311 0.25834 Eigenvalues --- 0.26911 0.27869 0.28453 0.29155 0.29780 Eigenvalues --- 0.29879 0.30098 0.31546 0.31887 0.32592 Eigenvalues --- 0.33198 0.33577 0.34102 0.34254 0.34420 Eigenvalues --- 0.34989 0.35048 0.35154 0.35450 0.35498 Eigenvalues --- 0.35637 0.35687 0.35819 0.36099 0.36364 Eigenvalues --- 0.36474 0.36878 0.37213 0.37806 0.38719 Eigenvalues --- 0.40203 0.40805 0.41492 0.42185 0.42792 Eigenvalues --- 0.43697 0.44701 0.45773 0.45967 0.46806 Eigenvalues --- 0.47669 0.48019 0.48655 0.49910 0.50506 Eigenvalues --- 0.50743 0.51872 0.52695 0.53446 0.55199 Eigenvalues --- 0.60501 0.67191 1.22969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 235 234 233 232 231 RFO step: Lambda=-4.69910622D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.09822 0.02717 0.00503 0.00773 0.86185 Iteration 1 RMS(Cart)= 0.00005008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 -0.00001 -0.00001 3.24820 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53650 0.00000 0.00001 0.00000 0.00001 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00001 2.64963 R6 1.83773 0.00000 -0.00001 0.00000 -0.00001 1.83772 R7 2.55476 0.00000 0.00000 0.00000 0.00000 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00001 0.00001 2.73142 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 -0.00001 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00001 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00001 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04193 0.00000 0.00000 0.00000 -0.00001 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 -0.00001 -0.00001 2.93601 R19 2.06136 0.00000 0.00000 0.00000 -0.00001 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 -0.00001 0.00000 -0.00001 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 -0.00001 -0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00001 0.00000 0.00001 2.71374 R33 2.64505 0.00000 0.00000 0.00001 0.00001 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61836 0.00000 0.00000 0.00000 -0.00001 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00001 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 -0.00001 -0.00001 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 -0.00001 -0.00001 1.86623 A3 1.91281 0.00000 0.00001 0.00000 0.00000 1.91281 A4 2.10772 0.00000 0.00000 0.00000 0.00001 2.10773 A5 2.26042 0.00000 -0.00001 0.00000 -0.00001 2.26041 A6 1.78668 0.00000 0.00000 0.00000 0.00000 1.78668 A7 1.78514 0.00000 0.00001 0.00000 0.00001 1.78515 A8 1.95873 0.00000 0.00000 -0.00001 -0.00001 1.95872 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92921 0.00000 -0.00001 0.00000 -0.00001 1.92920 A13 2.14409 0.00000 0.00001 0.00000 0.00001 2.14410 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95483 0.00000 -0.00001 0.00000 -0.00001 1.95482 A16 1.90521 0.00000 0.00000 -0.00001 -0.00001 1.90520 A17 1.85636 0.00000 0.00000 0.00001 0.00001 1.85637 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91793 0.00000 0.00002 0.00000 0.00001 1.91795 A20 1.89845 0.00000 -0.00001 0.00000 0.00000 1.89845 A21 1.91616 0.00000 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0.00000 0.00000 -0.00001 2.14244 A41 2.15625 0.00000 0.00001 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 -0.00001 1.92611 A43 2.11165 0.00000 0.00000 0.00001 0.00001 2.11166 A44 2.24516 0.00000 0.00000 -0.00001 -0.00001 2.24515 A45 1.99300 0.00000 0.00000 0.00001 0.00001 1.99301 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 -0.00001 -0.00001 2.20846 A48 2.11413 0.00000 -0.00001 0.00000 -0.00001 2.11412 A49 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07869 0.00000 0.00000 0.00001 0.00001 2.07870 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10673 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07731 0.00000 0.00000 0.00001 0.00000 2.07731 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08901 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09226 0.00000 0.00001 -0.00001 0.00000 2.09226 A58 2.09474 0.00000 -0.00001 0.00000 -0.00001 2.09474 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09619 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08976 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10023 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10592 0.00000 0.00000 0.00000 -0.00001 2.10591 A64 2.08381 0.00000 0.00001 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00001 0.00000 2.09345 A66 2.09805 0.00000 0.00001 0.00000 0.00001 2.09806 A67 2.14013 0.00000 0.00000 0.00000 -0.00001 2.14013 A68 2.04449 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 -0.00001 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 -0.00001 0.00000 -0.00001 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00001 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 A83 2.14738 0.00000 0.00000 0.00000 0.00001 2.14739 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14358 0.00000 0.00000 0.00000 -0.00001 3.14358 D1 -0.00050 0.00000 0.00000 0.00000 0.00001 -0.00050 D2 3.12896 0.00000 -0.00002 0.00001 -0.00001 3.12895 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11072 0.00000 0.00000 0.00001 0.00001 -3.11071 D5 1.21924 0.00000 -0.00002 0.00002 0.00000 1.21923 D6 -0.89754 0.00000 -0.00003 0.00002 -0.00001 -0.89755 D7 -2.99643 0.00000 -0.00002 0.00001 -0.00001 -2.99644 D8 0.00640 0.00000 0.00001 0.00001 0.00002 0.00642 D9 3.08279 0.00000 0.00003 0.00001 0.00004 3.08284 D10 -0.00810 0.00000 0.00001 0.00001 0.00002 -0.00808 D11 3.13787 0.00000 0.00001 -0.00001 0.00000 3.13787 D12 -3.07706 0.00000 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0.00001 0.00001 0.92970 D31 3.05418 0.00000 0.00000 0.00001 0.00001 3.05419 D32 -1.11308 0.00000 0.00001 0.00001 0.00002 -1.11306 D33 3.05821 0.00000 -0.00001 0.00000 -0.00002 3.05819 D34 -1.10049 0.00000 -0.00001 0.00000 -0.00002 -1.10051 D35 1.01544 0.00000 -0.00001 0.00000 -0.00001 1.01543 D36 -1.12960 0.00000 -0.00001 0.00000 -0.00001 -1.12961 D37 0.99489 0.00000 -0.00001 0.00000 -0.00001 0.99488 D38 3.11082 0.00000 0.00000 0.00000 0.00000 3.11082 D39 -1.03090 0.00000 0.00002 0.00002 0.00003 -1.03087 D40 1.10090 0.00000 0.00001 0.00001 0.00002 1.10092 D41 -3.11962 0.00000 0.00000 0.00002 0.00002 -3.11960 D42 3.13565 0.00000 0.00002 0.00002 0.00004 3.13569 D43 -1.01573 0.00000 0.00002 0.00001 0.00003 -1.01570 D44 1.04693 0.00000 0.00001 0.00002 0.00002 1.04695 D45 1.03180 0.00000 0.00001 0.00002 0.00003 1.03183 D46 -3.11958 0.00000 0.00001 0.00001 0.00002 -3.11956 D47 -1.05692 0.00000 -0.00001 0.00002 0.00001 -1.05691 D48 -0.03451 0.00000 0.00002 -0.00003 0.00000 -0.03451 D49 -3.14059 0.00000 0.00000 -0.00002 -0.00002 -3.14061 D50 2.03893 0.00000 0.00002 -0.00003 -0.00002 2.03892 D51 -1.06715 0.00000 -0.00001 -0.00002 -0.00003 -1.06718 D52 -2.13481 0.00000 0.00003 -0.00003 0.00000 -2.13481 D53 1.04229 0.00000 0.00000 -0.00002 -0.00001 1.04228 D54 1.00277 0.00000 0.00002 -0.00001 0.00000 1.00277 D55 3.10061 0.00000 0.00002 -0.00001 0.00000 3.10061 D56 -1.08981 0.00000 0.00002 -0.00001 0.00001 -1.08980 D57 -1.13580 0.00000 0.00002 -0.00001 0.00001 -1.13578 D58 0.96204 0.00000 0.00002 -0.00001 0.00001 0.96205 D59 3.05481 0.00000 0.00002 0.00000 0.00002 3.05483 D60 3.08040 0.00000 0.00003 -0.00002 0.00001 3.08042 D61 -1.10495 0.00000 0.00003 -0.00002 0.00001 -1.10494 D62 0.98782 0.00000 0.00003 -0.00002 0.00002 0.98784 D63 2.36421 0.00000 0.00004 -0.00003 0.00001 2.36422 D64 -0.79071 0.00000 0.00001 -0.00002 -0.00001 -0.79071 D65 -1.77135 0.00000 0.00004 -0.00004 0.00000 -1.77135 D66 1.35692 0.00000 0.00001 -0.00003 -0.00002 1.35690 D67 0.30433 0.00000 0.00004 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0.00728 D86 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D87 -3.11429 0.00000 0.00001 0.00001 0.00002 -3.11426 D88 0.01723 0.00000 -0.00001 0.00001 0.00001 0.01723 D89 3.13985 0.00000 -0.00001 -0.00002 -0.00003 3.13983 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00830 0.00000 0.00001 -0.00002 -0.00001 0.00829 D92 -3.12975 0.00000 0.00001 0.00001 0.00002 -3.12973 D93 3.13979 0.00000 0.00000 0.00002 0.00002 3.13981 D94 0.00055 0.00000 0.00000 0.00002 0.00001 0.00056 D95 -0.00536 0.00000 0.00000 0.00000 -0.00001 -0.00537 D96 3.13859 0.00000 -0.00001 -0.00001 -0.00002 3.13857 D97 -0.00013 0.00000 0.00001 0.00000 0.00000 -0.00013 D98 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13909 0.00000 0.00001 0.00000 0.00001 3.13910 D100 0.00286 0.00000 0.00000 0.00001 0.00001 0.00287 D101 -3.10716 0.00000 0.00000 0.00001 0.00001 -3.10715 D102 0.02516 0.00000 -0.00001 0.00000 -0.00001 0.02516 D103 0.00083 0.00000 0.00002 0.00000 0.00002 0.00085 D104 3.13315 0.00000 0.00002 -0.00001 0.00000 3.13315 D105 -0.02553 0.00000 0.00000 -0.00002 -0.00002 -0.02555 D106 3.10528 0.00000 0.00001 -0.00001 0.00000 3.10527 D107 -3.13264 0.00000 -0.00003 0.00000 -0.00003 -3.13267 D108 -0.00183 0.00000 -0.00001 0.00000 -0.00002 -0.00185 D109 3.14047 0.00000 0.00001 0.00000 0.00001 3.14048 D110 0.00074 0.00000 -0.00001 0.00000 -0.00001 0.00073 D111 0.00823 0.00000 0.00001 0.00001 0.00003 0.00826 D112 -3.13150 0.00000 -0.00001 0.00001 0.00001 -3.13149 D113 -3.14108 0.00000 -0.00002 0.00000 -0.00003 -3.14111 D114 -0.00085 0.00000 -0.00002 0.00000 -0.00003 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 -0.00001 -0.00136 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13887 D117 0.00038 0.00000 0.00001 0.00000 0.00001 0.00039 D118 3.14130 0.00000 0.00000 0.00000 0.00001 3.14131 D119 -3.13984 0.00000 0.00001 0.00000 0.00001 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00001 0.00109 D121 3.13224 0.00000 0.00002 0.00000 0.00002 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00869 0.00000 0.00002 0.00000 0.00002 -0.00867 D124 -3.13970 0.00000 0.00001 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-7.479846D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989248 7.925972 6.668471 2 9 0 -2.028108 10.802528 2.837238 3 9 0 2.391083 9.503481 -0.018404 4 8 0 1.075327 8.397819 4.446919 5 7 0 1.120127 11.156075 5.091829 6 7 0 2.129749 10.893313 5.951663 7 7 0 2.734128 12.507261 4.485881 8 7 0 -0.506286 7.357931 6.483814 9 7 0 3.780706 4.283768 11.991857 10 6 0 3.069022 11.728099 5.548366 11 6 0 1.502042 12.113211 4.226164 12 6 0 -0.106735 10.393196 5.136826 13 6 0 -0.065833 9.168227 4.182015 14 6 0 -1.361351 8.310749 4.364327 15 6 0 -1.360401 7.093193 3.428890 16 6 0 -1.492502 7.854230 5.793697 17 6 0 -2.205990 7.240261 8.036257 18 6 0 -0.887172 7.011829 7.763677 19 6 0 2.993666 4.748723 11.278668 20 6 0 0.112518 6.436677 8.682819 21 6 0 -0.104852 6.412725 10.065337 22 6 0 0.834206 5.857709 10.919702 23 6 0 2.016699 5.322979 10.396628 24 6 0 2.249564 5.351128 9.017788 25 6 0 1.301547 5.904955 8.171581 26 6 0 0.050720 9.656783 2.740811 27 6 0 1.176483 9.341481 1.982426 28 6 0 1.295318 9.822087 0.688324 29 6 0 0.327036 10.619322 0.100339 30 6 0 -0.801660 10.940749 0.845902 31 6 0 -0.918396 10.458430 2.137995 32 1 0 4.028730 11.781522 6.041996 33 1 0 0.858179 12.485123 3.442057 34 1 0 0.938906 7.978455 5.313662 35 1 0 -2.220420 8.942521 4.126717 36 1 0 -2.753886 7.027467 8.941921 37 1 0 -1.005932 6.847148 10.484595 38 1 0 0.661457 5.844402 11.989726 39 1 0 3.167884 4.938598 8.615809 40 1 0 1.476264 5.924173 7.102345 41 1 0 1.956708 8.728746 2.413395 42 1 0 0.456205 10.978475 -0.913360 43 1 0 -1.590981 11.560709 0.437798 44 1 0 -0.943705 11.046082 4.885605 45 1 0 -0.221455 10.056423 6.167710 46 1 0 -0.473862 6.482395 3.610648 47 1 0 -2.250485 6.482230 3.596863 48 1 0 -1.354378 7.413646 2.384664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886380 0.000000 3 F 8.726442 5.419545 0.000000 4 O 4.656040 4.243231 4.784643 0.000000 5 N 5.459518 3.888388 5.519137 2.833001 0.000000 6 N 5.960123 5.195736 6.135278 3.098960 1.351923 7 N 7.649114 5.320059 5.424846 4.431777 2.190405 8 N 2.553796 5.242014 7.434848 2.780612 4.359901 9 N 9.350742 12.650834 13.169010 9.009472 10.095429 10 C 7.239713 5.847019 6.033031 4.034696 2.081785 11 C 6.608292 4.013597 5.061367 3.746325 1.345862 12 C 4.091701 3.024456 5.797162 2.419664 1.445406 13 C 4.033859 2.886155 4.877740 1.402122 2.487128 14 C 2.847312 2.997587 5.891663 2.439632 3.844850 15 C 3.720423 3.815108 5.636218 2.944691 5.042360 16 C 1.735115 4.209512 7.182115 2.950093 4.268563 17 C 1.718876 6.304854 9.546351 4.999033 5.921681 18 C 2.540444 6.319884 8.804321 4.095517 5.323795 19 C 8.194151 11.537960 12.271702 7.979269 9.101719 20 C 3.987049 7.603536 9.503075 4.766123 6.015248 21 C 4.706205 8.672641 10.838095 6.074540 6.981098 22 C 6.080253 9.897995 11.634332 6.957530 7.881531 23 C 6.762709 10.174984 11.228965 6.763125 7.935348 24 C 6.292398 9.285227 9.945594 5.617295 7.098323 25 C 4.975417 7.970448 9.011789 4.487611 6.090324 26 C 5.259622 2.375618 3.621335 2.354912 2.986435 27 C 6.427752 3.624192 2.346235 2.640919 3.600599 28 C 7.597034 4.077286 1.342264 4.025416 4.604463 29 C 7.835320 3.615368 2.349360 4.938398 5.082526 30 C 6.912071 2.342798 3.606435 4.791336 4.665569 31 C 5.588110 1.356026 4.063820 3.681328 3.656148 32 H 8.031797 6.922008 6.678308 4.766162 3.123135 33 H 6.782205 3.395230 4.818171 4.214612 2.134651 34 H 4.155557 4.786568 5.732839 0.972481 3.190505 35 H 2.843411 2.271423 6.225966 3.355768 4.121955 36 H 2.455867 7.214221 10.624913 6.061830 6.846648 37 H 4.433984 8.670176 11.353801 6.571891 7.222805 38 H 6.780586 10.751038 12.671845 7.974031 8.718098 39 H 7.115252 9.735292 9.797511 5.807293 7.434297 40 H 4.912865 7.366825 8.022058 3.651159 5.616210 41 H 6.573629 4.512092 2.588927 2.240885 3.710230 42 H 8.869784 4.502195 2.592355 5.981278 6.044388 43 H 7.347635 2.554062 4.505235 5.760740 5.401281 44 H 4.134966 2.330463 6.127784 3.358904 2.077024 45 H 3.528493 3.861698 6.737886 2.719142 2.041225 46 H 4.214423 4.655899 5.523123 2.601574 5.155384 47 H 3.473461 4.392204 6.613794 3.931044 5.953216 48 H 4.613705 3.484718 4.916363 3.335409 5.240009 6 7 8 9 10 6 N 0.000000 7 N 2.262437 0.000000 8 N 4.441935 6.403719 0.000000 9 N 9.104707 11.183061 7.626750 0.000000 10 C 1.319753 1.359457 5.723308 9.871329 0.000000 11 C 2.204431 1.319381 5.634097 11.260483 2.086135 12 C 2.432270 3.600486 3.344675 9.971397 3.469404 13 C 3.305777 4.368211 2.961325 9.982356 4.271671 14 C 4.623533 5.865018 2.476131 10.041740 5.719129 15 C 5.743383 6.869827 3.183106 10.375368 6.752357 16 C 4.730929 6.420707 1.301997 8.886625 5.989537 17 C 6.040609 8.046815 2.304978 7.760680 7.359079 18 C 5.239382 7.352383 1.379461 6.863593 6.542345 19 C 8.177978 10.315243 6.484463 1.159419 9.030710 20 C 5.602681 7.831929 2.463179 5.388910 6.823844 21 C 6.480079 8.736905 3.725839 4.831304 7.663530 22 C 7.191463 9.445650 4.870800 3.508372 8.264812 23 C 7.127350 9.330892 5.081004 2.595465 8.101764 24 C 6.334926 8.484293 4.247705 3.511231 7.305762 25 C 5.522469 7.695916 2.868441 4.834148 6.626781 26 C 4.020067 4.286160 4.427758 11.329781 4.613335 27 C 4.367121 4.326165 5.198910 11.513086 4.689731 28 C 5.435673 4.868446 6.550233 12.830433 5.513521 29 C 6.128854 5.347091 7.216637 13.909540 6.199103 30 C 5.887632 5.310857 6.686545 13.767564 6.141276 31 C 4.901467 4.801167 5.354350 12.542193 5.398351 32 H 2.098381 2.150392 6.350569 9.574898 1.080539 33 H 3.232472 2.146915 6.115729 12.202560 3.146022 34 H 3.212717 4.941470 1.960327 8.144006 4.318832 35 H 5.104899 6.114238 3.317392 10.935170 6.144813 36 H 6.909146 8.944425 3.347119 7.715626 8.216958 37 H 6.837501 9.055910 4.064086 5.635127 8.049552 38 H 8.006597 10.246822 5.828333 3.487879 9.050159 39 H 6.605606 8.633025 4.888569 3.493144 7.450926 40 H 5.142321 7.194800 2.523637 5.648780 6.215890 41 H 4.151462 4.379127 4.951139 10.715957 4.478996 42 H 7.066580 6.056230 8.291737 14.913619 7.010182 43 H 6.685205 5.999125 7.442729 14.673281 6.918204 44 H 3.256676 3.977597 4.043274 10.887965 4.123879 45 H 2.505040 4.191734 2.731832 9.124775 3.742369 46 H 5.631638 6.881587 3.003780 9.652977 6.619984 47 H 6.647495 7.870052 3.484762 10.568085 7.721701 48 H 6.080354 6.861188 4.186334 11.334169 6.941900 11 12 13 14 15 11 C 0.000000 12 C 2.525058 0.000000 13 C 3.336632 1.553670 0.000000 14 C 4.762019 2.550962 1.564248 0.000000 15 C 5.833507 3.921575 2.559076 1.535410 0.000000 16 C 5.437221 2.966173 2.521803 1.506224 2.487759 17 C 7.211931 4.770175 4.811705 3.916942 4.686629 18 C 6.651800 4.352364 4.260628 3.669826 4.361301 19 C 10.305263 8.899146 8.902530 8.914164 9.277579 20 C 7.349530 5.317535 5.267866 4.932932 5.495842 21 C 8.317066 6.335170 6.496752 6.138632 6.788363 22 C 9.185900 7.409296 7.560821 7.335586 7.902847 23 C 9.189491 7.607995 7.598966 7.531710 7.942786 24 C 8.321311 6.785018 6.581490 6.591871 6.877676 25 C 7.358597 5.597973 5.332477 5.232022 5.566956 26 C 3.216620 2.511571 1.526218 2.538022 3.006111 27 C 3.580898 3.564126 2.532105 3.629940 3.685490 28 C 4.219987 4.699053 3.806067 4.780694 4.691525 29 C 4.542551 5.060187 4.349725 5.134370 5.134226 30 C 4.255335 4.381184 3.848757 4.428258 4.667730 31 C 3.599620 3.107416 2.563104 3.124947 3.631335 32 H 3.129124 4.455205 5.201373 6.626750 7.606016 33 H 1.080602 2.859976 3.521809 4.816876 5.830539 34 H 4.312306 2.637349 1.925014 2.510545 3.102075 35 H 4.890795 2.755439 2.167082 1.092517 2.155599 36 H 8.137326 5.728376 5.870706 4.953820 5.686795 37 H 8.555075 6.479324 6.781866 6.302867 7.068887 38 H 10.013863 8.260986 8.516873 8.265672 8.884555 39 H 8.574327 7.251145 6.928580 7.068273 7.214692 40 H 6.824755 5.132380 4.629284 4.609181 4.786184 41 H 3.866194 3.800694 2.722468 3.871740 3.835293 42 H 5.366200 6.104441 5.432529 6.186618 6.103327 43 H 4.921764 5.064281 4.697788 5.102215 5.381310 44 H 2.748691 1.090821 2.189073 2.815708 4.233319 45 H 3.312163 1.090550 2.180847 2.756616 4.192739 46 H 5.999095 4.214068 2.776084 2.167613 1.091816 47 H 6.795986 4.718348 3.511365 2.173256 1.092585 48 H 5.799669 4.243669 2.823007 2.173455 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432097 0.000000 18 C 2.226406 1.365928 0.000000 19 C 7.736587 6.614939 5.704185 0.000000 20 C 3.596188 2.537571 1.474789 4.229496 0.000000 21 C 4.717035 3.035912 2.503715 3.720469 1.399707 22 C 5.972904 4.412311 3.775663 2.453972 2.420678 23 C 6.317333 5.203693 4.268151 1.436047 2.793451 24 C 5.537449 4.938035 3.764285 2.455231 2.420245 25 C 4.154601 3.755552 2.486372 3.722114 1.399243 26 C 3.866633 6.242922 5.753660 10.278375 6.758725 27 C 4.884791 7.246042 6.565730 10.526903 7.380052 28 C 6.140785 8.539152 7.919687 11.865025 8.761962 29 C 6.585650 8.989609 8.556580 12.904647 9.549843 30 C 5.872354 8.207738 7.956088 12.711739 9.085134 31 C 4.524998 6.841345 6.597600 11.465465 7.750613 32 H 6.780065 7.966923 7.062595 8.829176 7.132884 33 H 5.700973 7.616061 7.188852 11.217160 8.037742 34 H 2.481453 4.224669 3.204918 7.087631 3.796211 35 H 2.119686 4.264083 4.328118 9.794134 5.699116 36 H 3.490836 1.079675 2.207515 6.609646 2.938101 37 H 4.822394 2.754820 2.728483 4.585927 2.160049 38 H 6.860738 5.079428 4.649799 2.673073 3.404080 39 H 6.179355 5.874696 4.633347 2.675298 3.403527 40 H 3.775083 4.020357 2.684434 4.596288 2.149502 41 H 4.907980 7.152637 6.297696 9.772867 6.925337 42 H 7.651339 10.057692 9.634828 13.924585 10.622274 43 H 6.514088 8.762482 8.651945 13.599508 9.855860 44 H 3.363589 5.099436 4.955975 9.799535 6.064739 45 H 2.570039 3.919262 3.501405 8.039314 4.420392 46 H 2.772231 4.812551 4.206991 8.592316 5.106158 47 H 2.698704 4.503866 4.416043 9.461305 5.608280 48 H 3.440160 5.718025 5.414196 10.252346 6.540107 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407961 1.399225 0.000000 24 C 2.787045 2.424281 1.398649 0.000000 25 C 2.412902 2.787976 2.408521 1.386192 0.000000 26 C 8.012290 9.052130 9.014348 7.923006 6.718187 27 C 8.692116 9.598371 9.362324 8.159089 7.080324 28 C 10.075347 10.982259 10.724437 9.501581 8.446485 29 C 10.825118 11.831686 11.701273 10.534272 9.397866 30 C 10.294976 11.401526 11.433235 10.360191 9.135003 31 C 8.937132 10.067602 10.158378 9.135209 7.878225 32 H 7.880213 8.311953 8.045115 7.305528 6.819582 33 H 9.037106 9.991915 10.050101 9.160710 8.115638 34 H 5.110710 5.994682 5.835215 4.726650 3.549453 35 H 6.792843 8.061728 8.388448 7.536673 6.163764 36 H 2.942338 4.260793 5.270667 5.277346 4.277849 37 H 1.084641 2.134107 3.386314 3.871415 3.400326 38 H 2.147904 1.083961 2.155579 3.405557 3.871901 39 H 3.871044 3.405693 2.155062 1.084011 2.148115 40 H 3.393807 3.871546 3.392021 2.143664 1.083587 41 H 8.256282 9.047658 8.679566 7.423751 6.446684 42 H 11.903472 12.899088 12.741099 11.554690 10.439892 43 H 11.018159 12.176865 12.292393 11.266096 10.008280 44 H 7.000093 8.154171 8.478754 7.726863 6.501537 45 H 5.336818 6.428456 6.730421 6.030645 4.854865 46 H 6.465604 7.451412 7.320974 6.159057 4.928247 47 H 6.815403 7.970528 8.111074 7.135563 5.820500 48 H 7.845756 8.947497 8.940168 7.825644 6.543584 26 27 28 29 30 26 C 0.000000 27 C 1.393523 0.000000 28 C 2.406045 1.385571 0.000000 29 C 2.823991 2.428311 1.385237 0.000000 30 C 2.442499 2.786108 2.381923 1.390372 0.000000 31 C 1.394708 2.379138 2.721583 2.393540 1.384112 32 H 5.588998 5.528943 6.322399 7.096234 7.144156 33 H 3.023780 3.480564 3.855632 3.863988 3.446764 34 H 3.197690 3.607134 4.991970 5.875994 5.636101 35 H 2.754810 4.036843 4.995658 5.051030 4.095063 36 H 7.296087 8.320879 9.608737 10.028314 9.201657 37 H 8.305224 9.125322 10.493472 11.128292 10.473954 38 H 10.022459 10.613240 11.997727 12.816756 12.340920 39 H 8.154360 8.206877 9.497368 10.623290 10.590305 40 H 5.915026 6.162908 7.507739 8.508422 8.336550 41 H 2.145051 1.081633 2.146789 3.402990 3.867634 42 H 3.906949 3.403546 2.146330 1.083171 2.163019 43 H 3.409397 3.869071 3.378801 2.163071 1.083479 44 H 2.742112 3.978607 4.912083 4.969475 4.043572 45 H 3.460842 4.470120 5.690272 6.118063 5.425893 46 H 3.332948 3.680913 4.777397 5.484330 5.256253 47 H 4.013248 4.746139 5.673357 5.998736 5.435557 48 H 2.670731 3.206806 3.962203 4.280380 3.887640 31 32 33 34 35 31 C 0.000000 32 H 6.439398 0.000000 33 H 2.994041 4.160184 0.000000 34 H 4.436744 4.953867 4.880520 0.000000 35 H 2.819265 7.126015 4.743054 3.509929 0.000000 36 H 7.837980 8.775789 8.548774 5.263588 5.209435 37 H 9.094765 8.332620 9.211896 5.639220 6.803542 38 H 10.992806 9.053365 10.825920 7.014342 8.929193 39 H 9.440779 7.361466 9.436763 5.011313 8.075715 40 H 7.137132 6.476724 7.538289 2.776368 5.624079 41 H 3.366582 5.174887 4.046638 3.163923 4.519908 42 H 3.386849 7.860330 4.626146 6.928847 6.059026 43 H 2.134962 7.939581 3.984783 6.557966 4.567189 44 H 2.809864 5.157831 2.720562 3.624609 2.575050 45 H 4.109250 4.588665 3.807018 2.528594 3.066315 46 H 4.263235 7.366514 6.151057 2.671023 3.060885 47 H 4.439924 8.572614 6.761841 3.918967 2.516880 48 H 3.085714 7.837874 5.633238 3.762603 2.474315 36 37 38 39 40 36 H 0.000000 37 H 2.338312 0.000000 38 H 4.727931 2.459899 0.000000 39 H 6.287852 4.955367 4.299532 0.000000 40 H 4.742938 4.295671 4.955479 2.474573 0.000000 41 H 8.228347 8.801245 10.084802 7.368997 5.484771 42 H 11.092417 12.211432 13.888501 11.603378 9.530898 43 H 9.706840 11.112969 13.084215 11.548984 9.251741 44 H 5.989968 6.998829 8.950003 8.253542 6.083103 45 H 4.825352 5.436023 7.239926 6.608551 4.564130 46 H 5.823923 6.904150 8.479678 6.379441 4.038137 47 H 5.396326 7.008775 8.906536 7.545286 5.146697 48 H 6.716053 8.127190 9.938980 8.087267 5.699787 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950666 2.521031 0.000000 44 H 4.460299 5.965930 4.524024 0.000000 45 H 4.538943 7.172932 6.080326 1.773376 0.000000 46 H 3.519542 6.445650 6.091323 4.761671 4.401812 47 H 4.914052 6.919863 6.017108 4.919073 4.847790 48 H 3.562808 5.182970 4.587418 4.429216 4.751759 46 47 48 46 H 0.000000 47 H 1.776677 0.000000 48 H 1.773576 1.771996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327647 0.0729491 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5796134307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5371626263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000002 0.000005 -0.000017 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3580 3430. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1619 1403. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000543 0.000001064 -0.000000429 2 9 0.000000423 0.000001126 0.000001650 3 9 -0.000001327 0.000001261 0.000000754 4 8 -0.000000877 0.000000070 0.000000308 5 7 0.000000635 -0.000000559 -0.000000109 6 7 -0.000000282 -0.000000839 0.000004179 7 7 -0.000002861 0.000001646 0.000000971 8 7 -0.000002208 0.000000378 0.000001579 9 7 0.000000554 -0.000002428 -0.000000308 10 6 0.000000464 -0.000003350 -0.000002592 11 6 0.000002314 -0.000000364 0.000000263 12 6 0.000002556 0.000002316 -0.000000731 13 6 0.000001891 0.000000986 -0.000000766 14 6 0.000001711 -0.000001080 -0.000000710 15 6 0.000000945 -0.000000457 0.000000217 16 6 -0.000001156 0.000001261 -0.000001980 17 6 0.000001884 -0.000000908 0.000000794 18 6 0.000001430 -0.000002010 0.000000849 19 6 -0.000000876 -0.000002236 -0.000002815 20 6 -0.000000713 -0.000000236 0.000000543 21 6 0.000000939 -0.000000695 -0.000003547 22 6 0.000000942 -0.000002145 -0.000001731 23 6 -0.000000141 0.000000158 0.000000036 24 6 -0.000000508 -0.000000464 -0.000000230 25 6 -0.000001399 -0.000001252 0.000000488 26 6 -0.000001828 0.000001343 0.000000991 27 6 0.000001958 0.000000737 -0.000001274 28 6 0.000000760 0.000000754 -0.000000853 29 6 0.000000246 0.000000747 0.000000567 30 6 0.000000437 0.000000804 0.000000695 31 6 -0.000000628 0.000001497 -0.000000396 32 1 0.000000803 -0.000000833 0.000001108 33 1 0.000000343 0.000000310 0.000000927 34 1 0.000000842 -0.000000267 0.000000108 35 1 -0.000001846 0.000001099 0.000000783 36 1 -0.000000022 0.000000076 -0.000000576 37 1 -0.000000209 -0.000001509 -0.000000004 38 1 0.000000145 -0.000001354 -0.000000340 39 1 -0.000000627 -0.000001132 -0.000000865 40 1 -0.000000147 -0.000000548 -0.000000135 41 1 -0.000000723 0.000000046 -0.000000190 42 1 -0.000000016 0.000001272 0.000000495 43 1 0.000000351 0.000001335 0.000001167 44 1 -0.000001306 0.000000590 0.000000870 45 1 0.000000936 0.000000785 0.000001478 46 1 -0.000002097 0.000000864 -0.000001015 47 1 -0.000000785 0.000000876 0.000000077 48 1 -0.000000383 0.000001261 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004179 RMS 0.000001236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003284 RMS 0.000000702 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 DE= -4.83D-10 DEPred=-7.48D-10 R= 6.46D-01 Trust test= 6.46D-01 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00151 0.00169 0.00298 0.00358 0.00556 Eigenvalues --- 0.00639 0.00715 0.00778 0.00850 0.01205 Eigenvalues --- 0.01417 0.01537 0.01658 0.01748 0.01836 Eigenvalues --- 0.01860 0.01906 0.02015 0.02076 0.02104 Eigenvalues --- 0.02118 0.02153 0.02211 0.02252 0.02323 Eigenvalues --- 0.02361 0.02427 0.02490 0.02533 0.02889 Eigenvalues --- 0.02994 0.03498 0.03635 0.03924 0.04030 Eigenvalues --- 0.04418 0.04556 0.04800 0.05030 0.05209 Eigenvalues --- 0.05392 0.05565 0.05807 0.06399 0.06426 Eigenvalues --- 0.07037 0.07689 0.08257 0.08606 0.09584 Eigenvalues --- 0.10836 0.11632 0.12347 0.13010 0.13316 Eigenvalues --- 0.13529 0.13732 0.14229 0.14454 0.14806 Eigenvalues --- 0.15094 0.15387 0.15602 0.15789 0.15936 Eigenvalues --- 0.16396 0.16801 0.17586 0.18378 0.18734 Eigenvalues --- 0.19485 0.19713 0.20144 0.20487 0.21063 Eigenvalues --- 0.21451 0.22051 0.22119 0.22657 0.22846 Eigenvalues --- 0.23362 0.24047 0.24385 0.25274 0.25751 Eigenvalues --- 0.26560 0.27897 0.28974 0.29378 0.29847 Eigenvalues --- 0.30316 0.30899 0.31696 0.32146 0.33075 Eigenvalues --- 0.33433 0.33718 0.34204 0.34475 0.34660 Eigenvalues --- 0.34988 0.35059 0.35310 0.35445 0.35509 Eigenvalues --- 0.35704 0.35813 0.35939 0.36235 0.36424 Eigenvalues --- 0.36712 0.37076 0.37324 0.37793 0.38617 Eigenvalues --- 0.40339 0.41188 0.41962 0.42656 0.42885 Eigenvalues --- 0.43812 0.44636 0.45693 0.45937 0.46687 Eigenvalues --- 0.47542 0.48330 0.49749 0.49980 0.50277 Eigenvalues --- 0.50636 0.51946 0.52781 0.53426 0.55210 Eigenvalues --- 0.60242 0.65407 1.22241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 236 235 234 233 232 RFO step: Lambda=-2.82502499D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.47721 0.33191 0.14076 0.02556 0.02456 Iteration 1 RMS(Cart)= 0.00006238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24820 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 -0.00001 -0.00001 2.54330 R9 2.73142 0.00000 0.00000 -0.00001 -0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49327 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00001 0.00001 2.93602 R19 2.06135 0.00000 0.00001 -0.00001 0.00000 2.06135 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84636 R25 2.06456 0.00000 0.00000 0.00000 0.00001 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00001 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 -0.00001 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56241 A2 1.86623 0.00000 0.00000 0.00001 0.00001 1.86624 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.10773 0.00000 0.00000 -0.00001 -0.00001 2.10772 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78668 0.00000 0.00000 -0.00001 -0.00001 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95872 0.00000 0.00001 0.00000 0.00001 1.95873 A9 2.01090 0.00000 0.00000 0.00000 0.00001 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 -0.00001 0.00000 1.92920 A13 2.14410 0.00000 0.00000 0.00001 0.00000 2.14410 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00001 0.00001 0.00002 1.90521 A17 1.85637 0.00000 0.00000 -0.00002 -0.00002 1.85635 A18 1.92897 0.00000 0.00000 0.00001 0.00001 1.92898 A19 1.91795 0.00000 0.00000 0.00001 0.00000 1.91795 A20 1.89845 0.00000 0.00000 -0.00001 -0.00001 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86725 A24 1.91641 0.00000 0.00000 -0.00001 -0.00001 1.91639 A25 1.90704 0.00000 0.00000 0.00001 0.00001 1.90705 A26 1.92707 0.00000 0.00000 0.00001 0.00000 1.92707 A27 1.94247 0.00000 0.00000 0.00001 0.00001 1.94248 A28 1.92715 0.00000 0.00000 -0.00001 -0.00001 1.92714 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 0.00000 0.00001 0.00000 1.91545 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88935 0.00000 0.00000 -0.00001 -0.00001 1.88934 A33 1.92059 0.00000 0.00001 0.00001 0.00001 1.92060 A34 1.92758 0.00000 -0.00001 0.00000 -0.00001 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89977 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98443 0.00000 0.00000 0.00000 -0.00001 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00001 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11166 0.00000 -0.00001 0.00000 -0.00001 2.11165 A44 2.24515 0.00000 0.00000 0.00001 0.00001 2.24516 A45 1.99301 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20846 0.00000 0.00001 0.00000 0.00000 2.20847 A48 2.11412 0.00000 0.00001 0.00000 0.00001 2.11413 A49 2.09036 0.00000 0.00000 0.00000 0.00000 2.09036 A50 2.07870 0.00000 0.00000 0.00000 -0.00001 2.07869 A51 2.10673 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07731 0.00000 0.00000 0.00000 -0.00001 2.07730 A54 2.08901 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10086 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A58 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A59 2.09619 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08976 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09320 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 -0.00001 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09335 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07573 0.00000 0.00000 0.00000 0.00001 2.07574 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08239 0.00000 0.00000 0.00000 0.00000 2.08239 A81 2.08474 0.00000 0.00000 0.00000 0.00000 2.08474 A82 2.05101 0.00000 0.00000 0.00001 0.00001 2.05102 A83 2.14739 0.00000 0.00000 0.00000 0.00000 2.14738 A84 3.14025 0.00000 0.00000 -0.00001 -0.00001 3.14024 A85 3.14358 0.00000 0.00000 0.00000 0.00000 3.14357 D1 -0.00050 0.00000 0.00000 0.00001 0.00001 -0.00049 D2 3.12895 0.00000 0.00000 0.00000 0.00000 3.12895 D3 0.00835 0.00000 0.00000 0.00000 0.00000 0.00835 D4 -3.11071 0.00000 0.00000 -0.00001 -0.00001 -3.11072 D5 1.21923 0.00000 0.00001 -0.00002 -0.00001 1.21922 D6 -0.89755 0.00000 0.00001 -0.00001 0.00000 -0.89755 D7 -2.99644 0.00000 0.00001 -0.00001 0.00000 -2.99644 D8 0.00642 0.00000 -0.00001 -0.00001 -0.00002 0.00640 D9 3.08284 0.00000 -0.00001 0.00000 -0.00001 3.08282 D10 -0.00808 0.00000 0.00000 0.00001 0.00000 -0.00808 D11 3.13787 0.00000 0.00000 0.00000 0.00001 3.13787 D12 -3.07707 0.00000 0.00000 0.00000 0.00000 -3.07707 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-3.11426 0.00000 -0.00001 0.00001 -0.00001 -3.11427 D88 0.01723 0.00000 -0.00001 0.00000 -0.00001 0.01722 D89 3.13983 0.00000 0.00002 0.00000 0.00002 3.13984 D90 0.00181 0.00000 0.00000 -0.00001 -0.00001 0.00180 D91 0.00829 0.00000 0.00001 0.00001 0.00002 0.00831 D92 -3.12973 0.00000 0.00000 0.00000 -0.00001 -3.12974 D93 3.13981 0.00000 -0.00001 -0.00001 -0.00002 3.13978 D94 0.00056 0.00000 -0.00001 -0.00001 -0.00002 0.00055 D95 -0.00537 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13857 0.00000 0.00001 0.00000 0.00001 3.13859 D97 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D98 -3.13637 0.00000 0.00001 -0.00001 0.00000 -3.13637 D99 3.13910 0.00000 -0.00001 0.00001 0.00000 3.13910 D100 0.00287 0.00000 0.00000 -0.00001 -0.00001 0.00286 D101 -3.10715 0.00000 0.00000 -0.00001 -0.00001 -3.10716 D102 0.02516 0.00000 0.00001 0.00000 0.00000 0.02516 D103 0.00085 0.00000 -0.00001 0.00001 0.00000 0.00085 D104 3.13315 0.00000 0.00000 0.00002 0.00002 3.13317 D105 -0.02555 0.00000 0.00002 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0.00000 -0.00867 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-5.005030D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989245 7.926024 6.668501 2 9 0 -2.028056 10.802594 2.837216 3 9 0 2.391096 9.503319 -0.018392 4 8 0 1.075312 8.397835 4.446942 5 7 0 1.120091 11.156100 5.091840 6 7 0 2.129695 10.893343 5.951697 7 7 0 2.734088 12.507287 4.485908 8 7 0 -0.506302 7.357937 6.483818 9 7 0 3.780750 4.283742 11.991799 10 6 0 3.068974 11.728117 5.548393 11 6 0 1.502008 12.113230 4.226176 12 6 0 -0.106761 10.393217 5.136831 13 6 0 -0.065843 9.168243 4.182021 14 6 0 -1.361367 8.310771 4.364332 15 6 0 -1.360444 7.093216 3.428892 16 6 0 -1.492511 7.854257 5.793708 17 6 0 -2.205984 7.240302 8.036283 18 6 0 -0.887174 7.011845 7.763688 19 6 0 2.993711 4.748705 11.278617 20 6 0 0.112520 6.436676 8.682815 21 6 0 -0.104861 6.412646 10.065328 22 6 0 0.834211 5.857629 10.919678 23 6 0 2.016736 5.322982 10.396595 24 6 0 2.249609 5.351203 9.017758 25 6 0 1.301573 5.905022 8.171568 26 6 0 0.050732 9.656780 2.740815 27 6 0 1.176486 9.341421 1.982439 28 6 0 1.295347 9.821995 0.688327 29 6 0 0.327093 10.619248 0.100322 30 6 0 -0.801593 10.940732 0.845876 31 6 0 -0.918355 10.458446 2.137980 32 1 0 4.028675 11.781544 6.042035 33 1 0 0.858152 12.485137 3.442061 34 1 0 0.938892 7.978478 5.313689 35 1 0 -2.220437 8.942553 4.126738 36 1 0 -2.753880 7.027533 8.941951 37 1 0 -1.005969 6.846996 10.484603 38 1 0 0.661446 5.844263 11.989699 39 1 0 3.167947 4.938728 8.615765 40 1 0 1.476303 5.924294 7.102335 41 1 0 1.956680 8.728654 2.413419 42 1 0 0.456277 10.978374 -0.913384 43 1 0 -1.590889 11.560712 0.437756 44 1 0 -0.943748 11.046086 4.885625 45 1 0 -0.221459 10.056448 6.167718 46 1 0 -0.473927 6.482387 3.610643 47 1 0 -2.250547 6.482281 3.596867 48 1 0 -1.354417 7.413674 2.384668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886439 0.000000 3 F 8.726423 5.419550 0.000000 4 O 4.656023 4.243227 4.784620 0.000000 5 N 5.459478 3.888332 5.519203 2.833006 0.000000 6 N 5.960062 5.195684 6.135345 3.098963 1.351924 7 N 7.649067 5.319979 5.424959 4.431777 2.190399 8 N 2.553789 5.242052 7.434804 2.780603 4.359908 9 N 9.350752 12.650852 13.168896 9.009441 10.095438 10 C 7.239653 5.846947 6.033104 4.034683 2.081776 11 C 6.608252 4.013518 5.061469 3.746327 1.345858 12 C 4.091671 3.024432 5.797200 2.419668 1.445400 13 C 4.033852 2.886154 4.877734 1.402122 2.487125 14 C 2.847316 2.997623 5.891639 2.439632 3.844840 15 C 3.720433 3.815137 5.636170 2.944718 5.042368 16 C 1.735116 4.209554 7.182082 2.950079 4.268545 17 C 1.718878 6.304909 9.546317 4.999015 5.921655 18 C 2.540445 6.319931 8.804276 4.095501 5.323790 19 C 8.194162 11.537979 12.271589 7.979235 9.101723 20 C 3.987050 7.603574 9.503010 4.766103 6.015253 21 C 4.706211 8.672712 10.838056 6.074541 6.981150 22 C 6.080261 9.898052 11.634273 6.957520 7.881575 23 C 6.762718 10.175004 11.228861 6.763089 7.935343 24 C 6.292401 9.285213 9.945456 5.617233 7.098273 25 C 4.975418 7.970443 9.011672 4.487555 6.090278 26 C 5.259628 2.375614 3.621336 2.354904 2.986437 27 C 6.427740 3.624192 2.346233 2.640902 3.600641 28 C 7.597034 4.077292 1.342263 4.025399 4.604506 29 C 7.835338 3.615375 2.349361 4.938381 5.082549 30 C 6.912108 2.342804 3.606436 4.791322 4.665561 31 C 5.588145 1.356026 4.063825 3.681321 3.656127 32 H 8.031731 6.921936 6.678379 4.766148 3.123126 33 H 6.782175 3.395142 4.818287 4.214615 2.134648 34 H 4.155542 4.786579 5.732811 0.972482 3.190507 35 H 2.843405 2.271483 6.225978 3.355772 4.121934 36 H 2.455862 7.214271 10.624878 6.061810 6.846610 37 H 4.433996 8.670291 11.353809 6.571923 7.222908 38 H 6.780592 10.751112 12.671804 7.974033 8.718167 39 H 7.115251 9.735246 9.797329 5.807205 7.434210 40 H 4.912866 7.366789 8.021908 3.651070 5.616117 41 H 6.573592 4.512090 2.588923 2.240864 3.710299 42 H 8.869805 4.502201 2.592358 5.981260 6.044414 43 H 7.347689 2.554068 4.505235 5.760728 5.401260 44 H 4.134912 2.330449 6.127862 3.358910 2.077031 45 H 3.528474 3.861706 6.737904 2.719132 2.041202 46 H 4.214428 4.655932 5.523068 2.601631 5.155428 47 H 3.473471 4.392230 6.613745 3.931070 5.953212 48 H 4.613717 3.484734 4.916318 3.335435 5.240012 6 7 8 9 10 6 N 0.000000 7 N 2.262442 0.000000 8 N 4.441928 6.403716 0.000000 9 N 9.104704 11.183050 7.626752 0.000000 10 C 1.319753 1.359459 5.723294 9.871314 0.000000 11 C 2.204437 1.319380 5.634099 11.260483 2.086134 12 C 2.432257 3.600475 3.344687 9.971411 3.469386 13 C 3.305770 4.368201 2.961330 9.982348 4.271652 14 C 4.623518 5.865005 2.476136 10.041742 5.719106 15 C 5.743395 6.869836 3.183113 10.375375 6.752358 16 C 4.730896 6.420683 1.301996 8.886630 5.989501 17 C 6.040556 8.046776 2.304974 7.760692 7.359026 18 C 5.239355 7.352365 1.379461 6.863599 6.542314 19 C 8.177968 10.315226 6.484464 1.159418 9.030687 20 C 5.602667 7.831920 2.463179 5.388916 6.823824 21 C 6.480112 8.736945 3.725849 4.831303 7.663561 22 C 7.191489 9.445680 4.870806 3.508370 8.264835 23 C 7.127327 9.330866 5.081003 2.595466 8.101730 24 C 6.334857 8.484216 4.247691 3.511237 7.305675 25 C 5.522405 7.695849 2.868427 4.834153 6.626703 26 C 4.020067 4.286157 4.427757 11.329752 4.613320 27 C 4.367159 4.326221 5.198884 11.513019 4.689761 28 C 5.435715 4.868510 6.550209 12.830353 5.513556 29 C 6.128874 5.347119 7.216627 13.909479 6.199111 30 C 5.887623 5.310835 6.686554 13.767534 6.141249 31 C 4.901447 4.801130 5.354367 12.542181 5.398312 32 H 2.098377 2.150393 6.350550 9.574874 1.080538 33 H 3.232477 2.146915 6.115734 12.202561 3.146021 34 H 3.212710 4.941464 1.960321 8.143978 4.318811 35 H 5.104871 6.114217 3.317392 10.935170 6.144782 36 H 6.909082 8.944373 3.347117 7.715656 8.216895 37 H 6.837583 9.056006 4.064112 5.635121 8.049638 38 H 8.006649 10.246883 5.828342 3.487877 9.050213 39 H 6.605502 8.632904 4.888546 3.493156 7.450797 40 H 5.142211 7.194686 2.523612 5.648783 6.215762 41 H 4.151533 4.379228 4.951091 10.715869 4.479067 42 H 7.066604 6.056265 8.291726 14.913550 7.010197 43 H 6.685183 5.999080 7.442748 14.673265 6.918162 44 H 3.256669 3.977607 4.043269 10.887970 4.123878 45 H 2.504992 4.191701 2.731852 9.124786 3.742325 46 H 5.631689 6.881633 3.003793 9.652984 6.620024 47 H 6.647497 7.870050 3.484774 10.568112 7.721694 48 H 6.080364 6.861194 4.186339 11.334168 6.941899 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336624 1.553673 0.000000 14 C 4.762006 2.550955 1.564249 0.000000 15 C 5.833510 3.921579 2.559087 1.535411 0.000000 16 C 5.437201 2.966160 2.521799 1.506227 2.487765 17 C 7.211903 4.770161 4.811703 3.916951 4.686643 18 C 6.651791 4.352368 4.260631 3.669835 4.361314 19 C 10.305257 8.899156 8.902519 8.914165 9.277584 20 C 7.349529 5.317547 5.267866 4.932937 5.495850 21 C 8.317114 6.335222 6.496779 6.138652 6.788369 22 C 9.185938 7.409339 7.560838 7.335600 7.902851 23 C 9.189477 7.607999 7.598954 7.531710 7.942793 24 C 8.321249 6.784982 6.581449 6.591856 6.877683 25 C 7.358542 5.597940 5.332440 5.232009 5.566966 26 C 3.216621 2.511580 1.526215 2.538025 3.006115 27 C 3.580956 3.564153 2.532101 3.629925 3.685467 28 C 4.220053 4.699084 3.806065 4.780684 4.691499 29 C 4.542585 5.060211 4.349722 5.134369 5.134205 30 C 4.255321 4.381193 3.848754 4.428270 4.667726 31 C 3.599587 3.107417 2.563104 3.124966 3.631346 32 H 3.129123 4.455186 5.201354 6.626727 7.606020 33 H 1.080602 2.859971 3.521804 4.816864 5.830537 34 H 4.312304 2.637354 1.925021 2.510556 3.102112 35 H 4.890775 2.755420 2.167087 1.092520 2.155603 36 H 8.137287 5.728351 5.870699 4.953826 5.686809 37 H 8.555178 6.479423 6.781928 6.302908 7.068898 38 H 10.013930 8.261049 8.516903 8.265692 8.884556 39 H 8.574225 7.251079 6.928512 7.068242 7.214693 40 H 6.824653 5.132307 4.629217 4.609154 4.786199 41 H 3.866287 3.800728 2.722461 3.871708 3.835252 42 H 5.366240 6.104467 5.432526 6.186616 6.103302 43 H 4.921728 5.064285 4.697786 5.102234 5.381312 44 H 2.748707 1.090820 2.189080 2.815689 4.233307 45 H 3.312141 1.090550 2.180853 2.756624 4.192755 46 H 5.999133 4.214102 2.776117 2.167622 1.091814 47 H 6.795976 4.718340 3.511371 2.173251 1.092584 48 H 5.799668 4.243668 2.823014 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432104 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614953 5.704191 0.000000 20 C 3.596192 2.537573 1.474789 4.229503 0.000000 21 C 4.717050 3.035911 2.503717 3.720472 1.399705 22 C 5.972916 4.412316 3.775665 2.453974 2.420679 23 C 6.317336 5.203705 4.268155 1.436049 2.793456 24 C 5.537440 4.938046 3.764284 2.455233 2.420246 25 C 4.154593 3.755560 2.486370 3.722116 1.399242 26 C 3.866631 6.242925 5.753660 10.278345 6.758716 27 C 4.884770 7.246022 6.565704 10.526835 7.380014 28 C 6.140770 8.539140 7.919665 11.864946 8.761924 29 C 6.585649 8.989618 8.556575 12.904588 9.549823 30 C 5.872370 8.207767 7.956105 12.711711 9.085138 31 C 4.525019 6.841375 6.597623 11.465454 7.750626 32 H 6.780025 7.966861 7.062556 8.829143 7.132854 33 H 5.700957 7.616042 7.188850 11.217156 8.037746 34 H 2.481445 4.224650 3.204902 7.087600 3.796189 35 H 2.119682 4.264083 4.328121 9.794134 5.699117 36 H 3.490840 1.079674 2.207519 6.609679 2.938113 37 H 4.822426 2.754813 2.728491 4.585927 2.160051 38 H 6.860752 5.079427 4.649800 2.673078 3.404080 39 H 6.179336 5.874707 4.633342 2.675303 3.403525 40 H 3.775065 4.020369 2.684433 4.596288 2.149501 41 H 4.907937 7.152592 6.297645 9.772777 6.925274 42 H 7.651337 10.057701 9.634822 13.924518 10.622251 43 H 6.514116 8.762528 8.651976 13.599494 9.855878 44 H 3.363559 5.099400 4.955961 9.799537 6.064736 45 H 2.570039 3.919254 3.501415 8.039324 4.420407 46 H 2.772240 4.812562 4.207005 8.592322 5.106167 47 H 2.698712 4.503887 4.416064 9.461332 5.608300 48 H 3.440165 5.718039 5.414207 10.252345 6.540113 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424277 1.398648 0.000000 25 C 2.412896 2.787971 2.408521 1.386191 0.000000 26 C 8.012310 9.052137 9.014319 7.922946 6.718137 27 C 8.692104 9.598343 9.362259 8.158992 7.080240 28 C 10.075336 10.982230 10.724365 9.501475 8.446396 29 C 10.825130 11.831679 11.701220 10.534184 9.397794 30 C 10.295013 11.401547 11.433212 10.360132 9.134957 31 C 8.937176 10.067632 10.158369 9.135167 7.878193 32 H 7.880233 8.311965 8.045068 7.305429 6.819494 33 H 9.037158 9.991956 10.050091 9.160653 8.115588 34 H 5.110707 5.994670 5.835181 4.726593 3.549398 35 H 6.792860 8.061740 8.388446 7.536656 6.163748 36 H 2.942340 4.260806 5.270698 5.277379 4.277876 37 H 1.084642 2.134104 3.386312 3.871410 3.400323 38 H 2.147903 1.083962 2.155580 3.405555 3.871897 39 H 3.871039 3.405689 2.155063 1.084011 2.148113 40 H 3.393802 3.871541 3.392019 2.143661 1.083587 41 H 8.256244 9.047606 8.679477 7.423630 6.446576 42 H 11.903481 12.899078 12.741041 11.554595 10.439817 43 H 11.018212 12.176902 12.292384 11.266049 10.008247 44 H 7.000131 8.154202 8.478749 7.726820 6.501494 45 H 5.336876 6.428502 6.730424 6.030608 4.854830 46 H 6.465604 7.451412 7.320982 6.159069 4.928264 47 H 6.815410 7.970538 8.111102 7.135601 5.820539 48 H 7.845762 8.947500 8.940170 7.825642 6.543586 26 27 28 29 30 26 C 0.000000 27 C 1.393524 0.000000 28 C 2.406049 1.385570 0.000000 29 C 2.823991 2.428307 1.385235 0.000000 30 C 2.442496 2.786103 2.381922 1.390373 0.000000 31 C 1.394707 2.379138 2.721588 2.393543 1.384112 32 H 5.588981 5.528970 6.322429 7.096238 7.144125 33 H 3.023786 3.480630 3.855712 3.864037 3.446755 34 H 3.197688 3.607117 4.991953 5.875981 5.636097 35 H 2.754834 4.036856 4.995681 5.051063 4.095106 36 H 7.296086 8.320857 9.608724 10.028321 9.201684 37 H 8.305284 9.125352 10.493507 11.128352 10.474039 38 H 10.022480 10.613230 11.997717 12.816769 12.340959 39 H 8.154268 8.206744 9.497221 10.623160 10.590207 40 H 5.914944 6.162790 7.507618 8.508317 8.336470 41 H 2.145052 1.081633 2.146788 3.402986 3.867629 42 H 3.906949 3.403543 2.146329 1.083171 2.163019 43 H 3.409392 3.869065 3.378799 2.163070 1.083478 44 H 2.742147 3.978664 4.912155 4.969542 4.043622 45 H 3.460851 4.470132 5.690290 6.118084 5.425912 46 H 3.332962 3.680895 4.777368 5.484305 5.256248 47 H 4.013247 4.746116 5.673329 5.998713 5.435550 48 H 2.670732 3.206785 3.962176 4.280353 3.887626 31 32 33 34 35 31 C 0.000000 32 H 6.439358 0.000000 33 H 2.994007 4.160183 0.000000 34 H 4.436749 4.953843 4.880522 0.000000 35 H 2.819310 7.125983 4.743037 3.509937 0.000000 36 H 7.838006 8.775716 8.548744 5.263568 5.209428 37 H 9.094853 8.332695 9.212002 5.639245 6.803582 38 H 10.992853 9.053411 10.825989 7.014340 8.929211 39 H 9.440702 7.361323 9.436666 5.011234 8.075683 40 H 7.137068 6.476590 7.538195 2.776281 5.624051 41 H 3.366582 5.174955 4.046731 3.163894 4.519903 42 H 3.386851 7.860341 4.626201 6.928833 6.059059 43 H 2.134960 7.939535 3.984747 6.557966 4.567239 44 H 2.809896 5.157827 2.720586 3.624610 2.575014 45 H 4.109265 4.588616 3.807007 2.528585 3.066313 46 H 4.263250 7.366558 6.151087 2.671089 3.060893 47 H 4.439930 8.572612 6.761824 3.919006 2.516865 48 H 3.085716 7.837876 5.633230 3.762636 2.474322 36 37 38 39 40 36 H 0.000000 37 H 2.338281 0.000000 38 H 4.727932 2.459891 0.000000 39 H 6.287888 4.955363 4.299532 0.000000 40 H 4.742970 4.295671 4.955474 2.474565 0.000000 41 H 8.228300 8.801246 10.084766 7.368841 5.484627 42 H 11.092425 12.211492 13.888511 11.603239 9.530788 43 H 9.706884 11.113072 13.084272 11.548897 9.251675 44 H 5.989919 6.998913 8.950055 8.253473 6.083026 45 H 4.825334 5.436131 7.239992 6.608484 4.564055 46 H 5.823935 6.904154 8.479674 6.379450 4.038166 47 H 5.396348 7.008773 8.906537 7.545328 5.146753 48 H 6.716067 8.127206 9.938982 8.087255 5.699790 41 42 43 44 45 41 H 0.000000 42 H 4.287197 0.000000 43 H 4.950661 2.521029 0.000000 44 H 4.460357 5.966000 4.524065 0.000000 45 H 4.538953 7.172955 6.080347 1.773372 0.000000 46 H 3.519505 6.445618 6.091322 4.761688 4.401851 47 H 4.914011 6.919835 6.017108 4.919039 4.847798 48 H 3.562775 5.182938 4.587408 4.429205 4.751770 46 47 48 46 H 0.000000 47 H 1.776673 0.000000 48 H 1.773575 1.771996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327627 0.0729492 0.0654672 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5807652291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5383144044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000060 -0.000011 0.000024 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 8.33D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3523 3345. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3667 3518. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000001275 0.000001423 0.000000118 2 9 0.000000470 0.000000937 0.000000594 3 9 -0.000000504 0.000001810 0.000000165 4 8 -0.000000080 -0.000000428 0.000001466 5 7 -0.000003283 -0.000001729 0.000001574 6 7 0.000001372 0.000000171 -0.000001901 7 7 0.000000142 -0.000001275 0.000001223 8 7 0.000001191 0.000000786 0.000001230 9 7 0.000002256 -0.000003664 0.000000807 10 6 0.000002096 0.000001321 0.000000351 11 6 0.000003597 0.000001091 0.000000157 12 6 0.000001461 -0.000000860 0.000000725 13 6 0.000000609 0.000000643 0.000001821 14 6 0.000000664 -0.000000736 0.000000743 15 6 -0.000000703 0.000001430 0.000000235 16 6 -0.000002210 -0.000000852 -0.000000738 17 6 0.000000635 0.000000213 -0.000001220 18 6 -0.000000007 -0.000002198 -0.000000669 19 6 -0.000003441 0.000000656 -0.000004406 20 6 -0.000000086 0.000000256 0.000000454 21 6 -0.000000108 -0.000001043 -0.000001504 22 6 0.000000214 -0.000000914 -0.000000901 23 6 0.000000081 -0.000002256 0.000000017 24 6 0.000000219 -0.000001609 -0.000000764 25 6 0.000000069 -0.000000560 -0.000000553 26 6 -0.000000031 0.000000952 -0.000000399 27 6 0.000001368 0.000000385 -0.000000609 28 6 -0.000000712 -0.000000931 0.000000727 29 6 -0.000000249 0.000002063 0.000000135 30 6 -0.000000225 0.000001274 0.000000892 31 6 -0.000000254 0.000001260 -0.000000041 32 1 0.000001285 -0.000000568 0.000000887 33 1 0.000000302 0.000000332 0.000001059 34 1 -0.000000208 0.000000270 -0.000000980 35 1 -0.000000167 0.000000539 -0.000000158 36 1 -0.000000073 -0.000000441 0.000000229 37 1 0.000000354 -0.000001044 -0.000000357 38 1 0.000000321 -0.000001561 -0.000000740 39 1 -0.000000636 -0.000001058 -0.000000605 40 1 -0.000000303 -0.000000668 -0.000000292 41 1 -0.000000638 0.000000747 -0.000000172 42 1 -0.000000207 0.000001282 0.000000486 43 1 -0.000000071 0.000001607 0.000000747 44 1 -0.000000564 0.000001372 -0.000000352 45 1 -0.000000850 -0.000000968 0.000000951 46 1 -0.000000482 0.000000979 -0.000000148 47 1 -0.000001010 0.000000446 -0.000000074 48 1 -0.000000328 0.000001116 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004406 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003558 RMS 0.000000665 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= -2.14D-11 DEPred=-5.01D-10 R= 4.27D-02 Trust test= 4.27D-02 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00179 0.00308 0.00361 0.00407 0.00572 Eigenvalues --- 0.00653 0.00728 0.00876 0.00949 0.01427 Eigenvalues --- 0.01498 0.01658 0.01771 0.01790 0.01866 Eigenvalues --- 0.01941 0.01961 0.02005 0.02072 0.02109 Eigenvalues --- 0.02117 0.02155 0.02215 0.02303 0.02367 Eigenvalues --- 0.02424 0.02486 0.02524 0.02725 0.02909 Eigenvalues --- 0.03126 0.03349 0.03655 0.04074 0.04246 Eigenvalues --- 0.04433 0.04678 0.04936 0.05102 0.05319 Eigenvalues --- 0.05417 0.05445 0.05870 0.06376 0.06760 Eigenvalues --- 0.06936 0.07786 0.08290 0.08631 0.10021 Eigenvalues --- 0.11243 0.12395 0.12548 0.13132 0.13411 Eigenvalues --- 0.13608 0.13830 0.14124 0.14440 0.14814 Eigenvalues --- 0.15183 0.15467 0.15713 0.15766 0.16005 Eigenvalues --- 0.16347 0.17447 0.18088 0.18566 0.19102 Eigenvalues --- 0.19842 0.19992 0.20409 0.20806 0.21284 Eigenvalues --- 0.21967 0.22125 0.22447 0.22770 0.23276 Eigenvalues --- 0.23909 0.23965 0.24973 0.25426 0.26239 Eigenvalues --- 0.26960 0.27843 0.28698 0.29319 0.29957 Eigenvalues --- 0.31072 0.31540 0.32469 0.33199 0.33244 Eigenvalues --- 0.33530 0.33995 0.34391 0.34503 0.34868 Eigenvalues --- 0.35004 0.35322 0.35406 0.35472 0.35538 Eigenvalues --- 0.35746 0.35873 0.36062 0.36388 0.36666 Eigenvalues --- 0.37079 0.37176 0.37732 0.38376 0.38922 Eigenvalues --- 0.40649 0.41369 0.42344 0.42873 0.43122 Eigenvalues --- 0.43971 0.44581 0.45880 0.46190 0.47127 Eigenvalues --- 0.47567 0.48260 0.49490 0.50261 0.50399 Eigenvalues --- 0.51120 0.51845 0.52581 0.53599 0.55797 Eigenvalues --- 0.59979 0.64919 1.23522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 237 236 235 234 233 RFO step: Lambda=-2.11278626D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.41191 0.28589 0.20664 0.08168 0.01388 Iteration 1 RMS(Cart)= 0.00004530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54330 0.00000 0.00000 0.00000 0.00001 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49327 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06135 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90150 R24 2.84636 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 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0.00000 1.86624 A3 1.91282 0.00000 -0.00001 0.00000 -0.00001 1.91282 A4 2.10772 0.00000 0.00001 0.00000 0.00001 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00001 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14410 0.00000 0.00000 0.00000 -0.00001 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 -0.00001 0.00000 -0.00001 1.90521 A17 1.85635 0.00000 0.00001 0.00000 0.00001 1.85636 A18 1.92898 0.00000 0.00000 0.00000 -0.00001 1.92897 A19 1.91795 0.00000 0.00000 0.00001 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 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-3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.842307D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989269 7.925963 6.668469 2 9 0 -2.028065 10.802592 2.837253 3 9 0 2.391066 9.503398 -0.018418 4 8 0 1.075314 8.397814 4.446927 5 7 0 1.120127 11.156062 5.091846 6 7 0 2.129741 10.893275 5.951685 7 7 0 2.734150 12.507223 4.485909 8 7 0 -0.506306 7.357936 6.483814 9 7 0 3.780764 4.283834 11.991829 10 6 0 3.069032 11.728038 5.548384 11 6 0 1.502061 12.113193 4.226185 12 6 0 -0.106741 10.393201 5.136831 13 6 0 -0.065838 9.168230 4.182016 14 6 0 -1.361365 8.310759 4.364325 15 6 0 -1.360445 7.093208 3.428882 16 6 0 -1.492520 7.854235 5.793695 17 6 0 -2.206007 7.240236 8.036249 18 6 0 -0.887188 7.011815 7.763672 19 6 0 2.993711 4.748782 11.278649 20 6 0 0.112511 6.436678 8.682813 21 6 0 -0.104883 6.412654 10.065322 22 6 0 0.834192 5.857666 10.919687 23 6 0 2.016729 5.323031 10.396621 24 6 0 2.249616 5.351245 9.017787 25 6 0 1.301581 5.905044 8.171583 26 6 0 0.050723 9.656783 2.740811 27 6 0 1.176474 9.341442 1.982419 28 6 0 1.295317 9.822039 0.688314 29 6 0 0.327053 10.619298 0.100333 30 6 0 -0.801628 10.940763 0.845901 31 6 0 -0.918372 10.458456 2.137999 32 1 0 4.028737 11.781447 6.042024 33 1 0 0.858202 12.485125 3.442085 34 1 0 0.938897 7.978459 5.313675 35 1 0 -2.220434 8.942542 4.126728 36 1 0 -2.753911 7.027442 8.941907 37 1 0 -1.006003 6.846991 10.484585 38 1 0 0.661420 5.844308 11.989707 39 1 0 3.167967 4.938784 8.615809 40 1 0 1.476323 5.924311 7.102354 41 1 0 1.956675 8.728675 2.413384 42 1 0 0.456228 10.978444 -0.913368 43 1 0 -1.590930 11.560749 0.437801 44 1 0 -0.943711 11.046089 4.885611 45 1 0 -0.221464 10.056431 6.167717 46 1 0 -0.473928 6.482379 3.610631 47 1 0 -2.250548 6.482271 3.596856 48 1 0 -1.354417 7.413670 2.384660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886423 0.000000 3 F 8.726440 5.419547 0.000000 4 O 4.656042 4.243227 4.784645 0.000000 5 N 5.459525 3.888347 5.519183 2.832996 0.000000 6 N 5.960116 5.195697 6.135322 3.098942 1.351925 7 N 7.649120 5.320012 5.424909 4.431760 2.190403 8 N 2.553793 5.242024 7.434836 2.780607 4.359888 9 N 9.350755 12.650810 13.168947 9.009431 10.095360 10 C 7.239709 5.846973 6.033072 4.034665 2.081782 11 C 6.608305 4.013552 5.061424 3.746316 1.345861 12 C 4.091717 3.024426 5.797188 2.419668 1.445402 13 C 4.033872 2.886151 4.877742 1.402122 2.487123 14 C 2.847318 2.997611 5.891652 2.439633 3.844846 15 C 3.720412 3.815138 5.636198 2.944713 5.042368 16 C 1.735117 4.209533 7.182106 2.950091 4.268557 17 C 1.718879 6.304888 9.546342 4.999029 5.921687 18 C 2.540449 6.319905 8.804309 4.095510 5.323791 19 C 8.194162 11.537939 12.271646 7.979230 9.101654 20 C 3.987053 7.603542 9.503052 4.766107 6.015224 21 C 4.706209 8.672668 10.838094 6.074545 6.981120 22 C 6.080260 9.898008 11.634319 6.957523 7.881529 23 C 6.762721 10.174970 11.228920 6.763092 7.935288 24 C 6.292407 9.285190 9.945521 5.617235 7.098216 25 C 4.975425 7.970421 9.011729 4.487557 6.090230 26 C 5.259637 2.375615 3.621336 2.354914 2.986441 27 C 6.427757 3.624193 2.346234 2.640922 3.600633 28 C 7.597041 4.077290 1.342263 4.025417 4.604497 29 C 7.835334 3.615372 2.349358 4.938397 5.082547 30 C 6.912097 2.342802 3.606434 4.791335 4.665570 31 C 5.588138 1.356026 4.063822 3.681328 3.656138 32 H 8.031786 6.921962 6.678355 4.766132 3.123132 33 H 6.782222 3.395184 4.818242 4.214612 2.134648 34 H 4.155564 4.786571 5.732840 0.972482 3.190488 35 H 2.843411 2.271462 6.225972 3.355773 4.121950 36 H 2.455862 7.214251 10.624904 6.061826 6.846653 37 H 4.433990 8.670241 11.353838 6.571929 7.222892 38 H 6.780590 10.751062 12.671846 7.974035 8.718121 39 H 7.115260 9.735231 9.797406 5.807208 7.434146 40 H 4.912879 7.366780 8.021970 3.651070 5.616069 41 H 6.573618 4.512090 2.588929 2.240885 3.710280 42 H 8.869799 4.502199 2.592353 5.981277 6.044411 43 H 7.347669 2.554067 4.505233 5.760738 5.401272 44 H 4.134982 2.330426 6.127817 3.358909 2.077031 45 H 3.528511 3.861678 6.737910 2.719148 2.041215 46 H 4.214409 4.655932 5.523110 2.601620 5.155416 47 H 3.473436 4.392228 6.613773 3.931066 5.953215 48 H 4.613698 3.484744 4.916339 3.335427 5.240012 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441906 6.403697 0.000000 9 N 9.104611 11.182950 7.626750 0.000000 10 C 1.319753 1.359458 5.723274 9.871207 0.000000 11 C 2.204435 1.319378 5.634084 11.260399 2.086134 12 C 2.432265 3.600479 3.344674 9.971362 3.469395 13 C 3.305764 4.368199 2.961325 9.982327 4.271650 14 C 4.623519 5.865010 2.476132 10.041735 5.719110 15 C 5.743383 6.869831 3.183118 10.375388 6.752349 16 C 4.730909 6.420696 1.301996 8.886628 5.989515 17 C 6.040597 8.046814 2.304972 7.760693 7.359068 18 C 5.239360 7.352369 1.379459 6.863598 6.542319 19 C 8.177885 10.315139 6.484463 1.159420 9.030595 20 C 5.602636 7.831890 2.463178 5.388915 6.823793 21 C 6.480087 8.736918 3.725843 4.831310 7.663536 22 C 7.191443 9.445631 4.870803 3.508379 8.264786 23 C 7.127261 9.330800 5.081005 2.595465 8.101658 24 C 6.334781 8.484145 4.247698 3.511226 7.305593 25 C 5.522341 7.695792 2.868434 4.834144 6.626638 26 C 4.020067 4.286159 4.427759 11.329745 4.613324 27 C 4.367148 4.326198 5.198904 11.513037 4.689747 28 C 5.435704 4.868488 6.550226 12.830379 5.513545 29 C 6.128872 5.347117 7.216634 13.909490 6.199114 30 C 5.887632 5.310855 6.686548 13.767525 6.141267 31 C 4.901456 4.801151 5.354356 12.542161 5.398330 32 H 2.098379 2.150395 6.350530 9.574752 1.080539 33 H 3.232474 2.146914 6.115722 12.202486 3.146021 34 H 3.212681 4.941440 1.960328 8.143968 4.318786 35 H 5.104886 6.114235 3.317388 10.935162 6.144799 36 H 6.909136 8.944425 3.347115 7.715659 8.216951 37 H 6.837579 9.055997 4.064103 5.635130 8.049634 38 H 8.006606 10.246835 5.828338 3.487892 9.050167 39 H 6.605410 8.632818 4.888556 3.493135 7.450696 40 H 5.142139 7.194625 2.523626 5.648769 6.215689 41 H 4.151508 4.379184 4.951121 10.715901 4.479034 42 H 7.066601 6.056260 8.291734 14.913566 7.010198 43 H 6.685195 5.999110 7.442736 14.673246 6.918186 44 H 3.256682 3.977605 4.043272 10.887934 4.123886 45 H 2.505024 4.191720 2.731836 9.124746 3.742354 46 H 5.631663 6.881614 3.003802 9.653004 6.619999 47 H 6.647489 7.870049 3.484781 10.568133 7.721689 48 H 6.080352 6.861189 4.186342 11.334181 6.941890 11 12 13 14 15 11 C 0.000000 12 C 2.525054 0.000000 13 C 3.336625 1.553673 0.000000 14 C 4.762016 2.550963 1.564251 0.000000 15 C 5.833514 3.921583 2.559088 1.535410 0.000000 16 C 5.437217 2.966176 2.521807 1.506225 2.487759 17 C 7.211940 4.770192 4.811714 3.916946 4.686622 18 C 6.651796 4.352374 4.260633 3.669831 4.361307 19 C 10.305185 8.899112 8.902503 8.914160 9.277600 20 C 7.349504 5.317530 5.267860 4.932933 5.495855 21 C 8.317088 6.335202 6.496769 6.138642 6.788367 22 C 9.185894 7.409309 7.560826 7.335592 7.902857 23 C 9.189422 7.607965 7.598944 7.531709 7.942809 24 C 8.321192 6.784950 6.581442 6.591860 6.877705 25 C 7.358497 5.597914 5.332435 5.232013 5.566986 26 C 3.216624 2.511577 1.526219 2.538025 3.006119 27 C 3.580935 3.564148 2.532108 3.629933 3.685481 28 C 4.220030 4.699074 3.806069 4.780688 4.691514 29 C 4.542578 5.060199 4.349725 5.134369 5.134219 30 C 4.255337 4.381184 3.848756 4.428265 4.667735 31 C 3.599608 3.107411 2.563105 3.124959 3.631350 32 H 3.129124 4.455196 5.201353 6.626729 7.606009 33 H 1.080602 2.859969 3.521810 4.816880 5.830552 34 H 4.312286 2.637349 1.925019 2.510557 3.102110 35 H 4.890797 2.755435 2.167090 1.092521 2.155599 36 H 8.137335 5.728390 5.870713 4.953822 5.686785 37 H 8.555165 6.479409 6.781919 6.302895 7.068889 38 H 10.013884 8.261017 8.516889 8.265682 8.884561 39 H 8.574159 7.251046 6.928508 7.068252 7.214726 40 H 6.824607 5.132284 4.629215 4.609166 4.786227 41 H 3.866249 3.800723 2.722467 3.871720 3.835268 42 H 5.366230 6.104454 5.432529 6.186617 6.103318 43 H 4.921752 5.064274 4.697787 5.102227 5.381320 44 H 2.748701 1.090823 2.189078 2.815706 4.233319 45 H 3.312154 1.090551 2.180855 2.756623 4.192754 46 H 5.999125 4.214100 2.776114 2.167619 1.091814 47 H 6.795985 4.718348 3.511374 2.173252 1.092585 48 H 5.799673 4.243672 2.823014 2.173452 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226411 1.365928 0.000000 19 C 7.736591 6.614951 5.704188 0.000000 20 C 3.596192 2.537573 1.474788 4.229500 0.000000 21 C 4.717043 3.035911 2.503715 3.720473 1.399703 22 C 5.972911 4.412315 3.775664 2.453977 2.420678 23 C 6.317337 5.203704 4.268155 1.436046 2.793456 24 C 5.537446 4.938044 3.764284 2.455227 2.420246 25 C 4.154600 3.755559 2.486371 3.722111 1.399242 26 C 3.866637 6.242932 5.753665 10.278343 6.758719 27 C 4.884787 7.246041 6.565725 10.526860 7.380037 28 C 6.140782 8.539152 7.919682 11.864977 8.761946 29 C 6.585651 8.989618 8.556582 12.904604 9.549833 30 C 5.872363 8.207758 7.956098 12.711706 9.085132 31 C 4.525011 6.841367 6.597613 11.465438 7.750613 32 H 6.780039 7.966904 7.062561 8.829037 7.132821 33 H 5.700974 7.616074 7.188854 11.217092 8.037723 34 H 2.481459 4.224666 3.204914 7.087595 3.796194 35 H 2.119682 4.264084 4.328119 9.794127 5.699114 36 H 3.490836 1.079674 2.207519 6.609676 2.938113 37 H 4.822415 2.754814 2.728489 4.585927 2.160049 38 H 6.860746 5.079428 4.649800 2.673081 3.404079 39 H 6.179346 5.874706 4.633344 2.675291 3.403525 40 H 3.775079 4.020370 2.684435 4.596279 2.149501 41 H 4.907963 7.152621 6.297678 9.772816 6.925311 42 H 7.651339 10.057701 9.634829 13.924539 10.622263 43 H 6.514102 8.762509 8.651961 13.599479 9.855863 44 H 3.363590 5.099453 4.955986 9.799506 6.064735 45 H 2.570047 3.919282 3.501420 8.039286 4.420391 46 H 2.772235 4.812540 4.206998 8.592344 5.106175 47 H 2.698702 4.503855 4.416053 9.461353 5.608305 48 H 3.440159 5.718020 5.414200 10.252361 6.540117 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412894 2.787969 2.408520 1.386191 0.000000 26 C 8.012306 9.052134 9.014323 7.922955 6.718145 27 C 8.692123 9.598365 9.362289 8.159026 7.080271 28 C 10.075353 10.982253 10.724399 9.501516 8.446431 29 C 10.825130 11.831685 11.701240 10.534212 9.397818 30 C 10.294996 11.401533 11.433211 10.360141 9.134964 31 C 8.937155 10.067611 10.158359 9.135165 7.878191 32 H 7.880208 8.311913 8.044987 7.305336 6.819422 33 H 9.037129 9.991913 10.050042 9.160607 8.115553 34 H 5.110712 5.994673 5.835183 4.726593 3.549399 35 H 6.792849 8.061730 8.388443 7.536659 6.163752 36 H 2.942342 4.260806 5.270694 5.277374 4.277872 37 H 1.084641 2.134102 3.386310 3.871409 3.400321 38 H 2.147905 1.083961 2.155578 3.405553 3.871894 39 H 3.871037 3.405687 2.155060 1.084010 2.148114 40 H 3.393799 3.871538 3.392016 2.143658 1.083586 41 H 8.256279 9.047644 8.679522 7.423678 6.446620 42 H 11.903484 12.899086 12.741064 11.554629 10.439844 43 H 11.018184 12.176876 12.292373 11.266050 10.008247 44 H 7.000126 8.154186 8.478728 7.726802 6.501484 45 H 5.336856 6.428472 6.730395 6.030581 4.854808 46 H 6.465608 7.451425 7.321005 6.159098 4.928289 47 H 6.815408 7.970546 8.111122 7.135628 5.820562 48 H 7.845760 8.947505 8.940186 7.825664 6.543604 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428308 1.385236 0.000000 30 C 2.442497 2.786106 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588989 5.528962 6.322426 7.096249 7.144149 33 H 3.023794 3.480613 3.855691 3.864031 3.446775 34 H 3.197695 3.607136 4.991972 5.875996 5.636105 35 H 2.754825 4.036851 4.995669 5.051046 4.095085 36 H 7.296095 8.320878 9.608737 10.028321 9.201674 37 H 8.305278 9.125367 10.493517 11.128344 10.474014 38 H 10.022475 10.613249 11.997735 12.816769 12.340939 39 H 8.154282 8.206784 9.497272 10.623200 10.590227 40 H 5.914958 6.162826 7.507659 8.508350 8.336489 41 H 2.145051 1.081632 2.146789 3.402988 3.867631 42 H 3.906948 3.403544 2.146329 1.083171 2.163019 43 H 3.409394 3.869069 3.378800 2.163071 1.083478 44 H 2.742123 3.978634 4.912112 4.969495 4.043579 45 H 3.460851 4.470141 5.690292 6.118076 5.425897 46 H 3.332969 3.680916 4.777394 5.484329 5.256264 47 H 4.013251 4.746130 5.673343 5.998725 5.435556 48 H 2.670734 3.206791 3.962186 4.280368 3.887640 31 32 33 34 35 31 C 0.000000 32 H 6.439379 0.000000 33 H 2.994035 4.160184 0.000000 34 H 4.436750 4.953818 4.880512 0.000000 35 H 2.819291 7.126000 4.743061 3.509939 0.000000 36 H 7.837999 8.775773 8.548784 5.263586 5.209430 37 H 9.094826 8.332695 9.211982 5.639252 6.803567 38 H 10.992828 9.053362 10.825942 7.014343 8.929198 39 H 9.440708 7.361205 9.436615 5.011234 8.075692 40 H 7.137076 6.476507 7.538164 2.776278 5.624062 41 H 3.366582 5.174928 4.046701 3.163919 4.519904 42 H 3.386850 7.860350 4.626191 6.928848 6.059042 43 H 2.134961 7.939564 3.984777 6.557970 4.567216 44 H 2.809863 5.157837 2.720567 3.624611 2.575041 45 H 4.109250 4.588648 3.807007 2.528595 3.066312 46 H 4.263257 7.366530 6.151092 2.671083 3.060889 47 H 4.439932 8.572603 6.761844 3.919006 2.516864 48 H 3.085725 7.837865 5.633249 3.762633 2.474316 36 37 38 39 40 36 H 0.000000 37 H 2.338290 0.000000 38 H 4.727936 2.459891 0.000000 39 H 6.287883 4.955360 4.299528 0.000000 40 H 4.742967 4.295668 4.955471 2.474565 0.000000 41 H 8.228332 8.801277 10.084802 7.368893 5.484673 42 H 11.092424 12.211484 13.888513 11.603285 9.530826 43 H 9.706865 11.113034 13.084239 11.548911 9.251688 44 H 5.989982 6.998915 8.950036 8.253451 6.083019 45 H 4.825370 5.436116 7.239961 6.608458 4.564038 46 H 5.823909 6.904150 8.479685 6.379490 4.038198 47 H 5.396310 7.008761 8.906543 7.545366 5.146786 48 H 6.716045 8.127195 9.938986 8.087289 5.699817 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460331 5.965950 4.524023 0.000000 45 H 4.538970 7.172945 6.080325 1.773375 0.000000 46 H 3.519528 6.445646 6.091337 4.761692 4.401849 47 H 4.914028 6.919850 6.017114 4.919059 4.847796 48 H 3.562779 5.182956 4.587424 4.429210 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327632 0.0729496 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5805894889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5381386954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000035 -0.000008 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 6.88D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3673 3562. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3675 3585. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000000475 0.000000070 -0.000000038 2 9 -0.000000108 0.000001035 0.000000688 3 9 -0.000000466 0.000000913 0.000000150 4 8 -0.000000239 0.000000158 -0.000000357 5 7 0.000000811 -0.000000110 0.000000320 6 7 0.000000143 -0.000000013 0.000000089 7 7 0.000000701 -0.000000282 0.000000911 8 7 0.000000137 -0.000000007 -0.000000477 9 7 -0.000000746 -0.000001877 -0.000001457 10 6 0.000000678 -0.000000469 0.000000657 11 6 0.000000147 -0.000000138 0.000001406 12 6 0.000000452 0.000000114 0.000000176 13 6 -0.000000276 0.000000036 0.000000777 14 6 -0.000000165 0.000000729 0.000000497 15 6 -0.000000481 0.000001040 -0.000000383 16 6 -0.000000397 0.000000609 -0.000000477 17 6 -0.000000067 0.000000172 0.000000068 18 6 -0.000000555 -0.000000457 0.000000622 19 6 0.000000251 -0.000001829 -0.000000990 20 6 -0.000000320 -0.000000871 -0.000000840 21 6 -0.000000231 -0.000000750 0.000000346 22 6 0.000000582 -0.000001592 -0.000000798 23 6 -0.000000242 -0.000001345 -0.000000755 24 6 -0.000000269 -0.000000848 -0.000000450 25 6 0.000000231 -0.000000969 -0.000000949 26 6 0.000000318 0.000000385 0.000000723 27 6 -0.000000289 0.000000496 0.000000540 28 6 -0.000000007 0.000000758 -0.000000224 29 6 -0.000000125 0.000001352 0.000000439 30 6 0.000000004 0.000001395 0.000000590 31 6 0.000000300 0.000000966 0.000000307 32 1 0.000000647 -0.000000882 0.000000188 33 1 0.000000451 0.000000381 0.000000456 34 1 -0.000000157 0.000000118 -0.000000482 35 1 0.000000118 0.000000604 0.000000265 36 1 0.000000257 -0.000000321 0.000000093 37 1 -0.000000007 -0.000000820 -0.000000360 38 1 -0.000000104 -0.000001534 -0.000000562 39 1 -0.000000265 -0.000001323 -0.000001185 40 1 -0.000000375 -0.000000569 -0.000000971 41 1 -0.000000125 0.000000373 -0.000000051 42 1 -0.000000199 0.000001286 0.000000519 43 1 0.000000058 0.000001420 0.000000886 44 1 0.000000527 0.000000497 0.000000648 45 1 0.000000333 -0.000000188 0.000000288 46 1 -0.000000388 0.000000588 -0.000000291 47 1 -0.000000606 0.000000824 -0.000000258 48 1 -0.000000412 0.000000873 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000735 RMS 0.000000163 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 DE= -1.35D-10 DEPred=-2.84D-10 R= 4.74D-01 Trust test= 4.74D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00216 0.00390 0.00527 0.00586 Eigenvalues --- 0.00712 0.00792 0.00909 0.01202 0.01369 Eigenvalues --- 0.01541 0.01593 0.01714 0.01826 0.01882 Eigenvalues --- 0.01937 0.02011 0.02033 0.02051 0.02133 Eigenvalues --- 0.02134 0.02183 0.02221 0.02306 0.02380 Eigenvalues --- 0.02411 0.02493 0.02559 0.02970 0.03021 Eigenvalues --- 0.03276 0.03444 0.03628 0.04319 0.04436 Eigenvalues --- 0.04580 0.04816 0.05168 0.05272 0.05404 Eigenvalues --- 0.05459 0.05599 0.06068 0.06460 0.06876 Eigenvalues --- 0.07519 0.07904 0.08476 0.08897 0.10398 Eigenvalues --- 0.11513 0.12219 0.12818 0.13041 0.13219 Eigenvalues --- 0.13633 0.13754 0.14044 0.14663 0.14869 Eigenvalues --- 0.15174 0.15561 0.15717 0.15908 0.16064 Eigenvalues --- 0.16792 0.17576 0.18238 0.18964 0.19322 Eigenvalues --- 0.19532 0.20077 0.20401 0.20447 0.21598 Eigenvalues --- 0.22070 0.22445 0.22620 0.23182 0.23489 Eigenvalues --- 0.23930 0.24382 0.25179 0.25434 0.26399 Eigenvalues --- 0.26950 0.28305 0.29270 0.29986 0.30358 Eigenvalues --- 0.31633 0.31745 0.32311 0.33155 0.33365 Eigenvalues --- 0.33575 0.34100 0.34247 0.34391 0.34966 Eigenvalues --- 0.35046 0.35347 0.35387 0.35513 0.35688 Eigenvalues --- 0.35754 0.35792 0.35870 0.36201 0.36883 Eigenvalues --- 0.37319 0.37660 0.38126 0.39222 0.39369 Eigenvalues --- 0.41286 0.41965 0.42829 0.43046 0.43803 Eigenvalues --- 0.44232 0.44890 0.46073 0.46854 0.47220 Eigenvalues --- 0.47558 0.49170 0.50033 0.50828 0.52197 Eigenvalues --- 0.52270 0.52691 0.54363 0.55387 0.56433 Eigenvalues --- 0.59472 0.63949 1.25217 Eigenvalue 1 is 3.89D-06 Eigenvector: D76 D74 D62 D60 D61 1 -0.25898 -0.24676 0.22286 0.22185 0.19699 D75 D73 D56 D54 D16 1 -0.19304 -0.18082 0.17834 0.17734 0.16677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 238 237 236 235 234 RFO step: Lambda=-1.37193298D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.87692 0.12530 0.04445 -0.02349 -0.02318 Iteration 1 RMS(Cart)= 0.00046201 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00004 0.00004 3.24825 R3 2.56252 0.00000 0.00000 0.00003 0.00003 2.56255 R4 2.53651 0.00000 0.00000 -0.00001 -0.00001 2.53650 R5 2.64963 0.00000 0.00000 -0.00002 -0.00002 2.64961 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 -0.00004 -0.00004 2.55472 R8 2.54331 0.00000 0.00000 0.00002 0.00002 2.54333 R9 2.73141 0.00000 0.00000 -0.00001 -0.00001 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 -0.00004 -0.00004 2.56896 R12 2.49326 0.00000 0.00000 0.00009 0.00009 2.49335 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46041 R14 2.60680 0.00000 0.00000 0.00005 0.00005 2.60685 R15 2.19099 0.00000 0.00000 -0.00003 -0.00003 2.19096 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00004 0.00004 2.04208 R18 2.93602 0.00000 0.00000 0.00007 0.00007 2.93608 R19 2.06136 0.00000 0.00000 0.00003 0.00003 2.06139 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06085 R21 2.95601 0.00000 0.00000 -0.00006 -0.00006 2.95595 R22 2.88414 0.00000 0.00000 0.00004 0.00004 2.88417 R23 2.90150 0.00000 0.00000 0.00008 0.00008 2.90159 R24 2.84635 0.00000 0.00000 -0.00002 -0.00002 2.84633 R25 2.06457 0.00000 0.00000 0.00001 0.00001 2.06457 R26 2.06323 0.00000 0.00000 -0.00002 -0.00002 2.06321 R27 2.06469 0.00000 0.00000 0.00003 0.00003 2.06472 R28 2.06416 0.00000 0.00000 -0.00001 -0.00001 2.06415 R29 2.58123 0.00000 0.00000 -0.00004 -0.00004 2.58119 R30 2.04029 0.00000 0.00000 -0.00001 -0.00001 2.04028 R31 2.78695 0.00000 0.00000 -0.00004 -0.00004 2.78691 R32 2.71373 0.00000 0.00000 -0.00005 -0.00005 2.71368 R33 2.64506 0.00000 0.00000 -0.00002 -0.00002 2.64504 R34 2.64418 0.00000 0.00000 0.00002 0.00002 2.64420 R35 2.61835 0.00000 0.00000 -0.00004 -0.00004 2.61831 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 -0.00004 -0.00004 2.64411 R38 2.04839 0.00000 0.00000 -0.00001 -0.00001 2.04838 R39 2.64306 0.00000 0.00000 -0.00007 -0.00007 2.64299 R40 2.61952 0.00000 0.00000 -0.00003 -0.00003 2.61949 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00004 0.00004 2.04772 R43 2.63338 0.00000 0.00000 -0.00005 -0.00005 2.63333 R44 2.63562 0.00000 0.00000 0.00005 0.00005 2.63566 R45 2.61835 0.00000 0.00000 0.00002 0.00002 2.61836 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61772 0.00000 0.00000 0.00001 0.00001 2.61773 R48 2.62742 0.00000 0.00000 0.00002 0.00002 2.62744 R49 2.04690 0.00000 0.00000 0.00002 0.00002 2.04691 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00002 0.00002 2.04750 A1 1.56240 0.00000 0.00000 0.00001 0.00001 1.56241 A2 1.86624 0.00000 0.00000 0.00005 0.00005 1.86629 A3 1.91282 0.00000 0.00000 -0.00005 -0.00005 1.91277 A4 2.10773 0.00000 0.00000 0.00008 0.00008 2.10780 A5 2.26041 0.00000 0.00000 -0.00004 -0.00004 2.26037 A6 1.78667 0.00000 0.00000 0.00005 0.00005 1.78672 A7 1.78515 0.00000 0.00000 -0.00005 -0.00005 1.78510 A8 1.95873 0.00000 0.00000 -0.00003 -0.00003 1.95870 A9 2.01091 0.00000 0.00000 0.00002 0.00002 2.01093 A10 2.12208 0.00000 0.00000 -0.00006 -0.00006 2.12202 A11 2.15017 0.00000 0.00000 0.00004 0.00004 2.15021 A12 1.92920 0.00000 0.00000 0.00003 0.00003 1.92923 A13 2.14409 0.00000 0.00000 0.00003 0.00003 2.14412 A14 2.20988 0.00000 0.00000 -0.00006 -0.00006 2.20982 A15 1.95482 0.00000 0.00000 -0.00003 -0.00002 1.95479 A16 1.90521 0.00000 0.00000 0.00006 0.00006 1.90526 A17 1.85636 0.00000 0.00000 0.00009 0.00009 1.85645 A18 1.92897 0.00000 0.00000 -0.00006 -0.00006 1.92892 A19 1.91795 0.00000 0.00000 0.00001 0.00001 1.91796 A20 1.89844 0.00000 0.00000 -0.00006 -0.00006 1.89838 A21 1.91615 0.00000 0.00000 -0.00002 -0.00002 1.91614 A22 1.92927 0.00000 0.00000 0.00009 0.00009 1.92935 A23 1.86726 0.00000 0.00000 -0.00006 -0.00006 1.86720 A24 1.91640 0.00000 0.00000 0.00003 0.00003 1.91643 A25 1.90705 0.00000 0.00000 0.00004 0.00004 1.90708 A26 1.92706 0.00000 0.00000 -0.00008 -0.00008 1.92698 A27 1.94248 0.00000 0.00000 0.00013 0.00013 1.94261 A28 1.92715 0.00000 0.00000 -0.00001 -0.00001 1.92714 A29 1.88483 0.00000 0.00000 0.00001 0.00001 1.88484 A30 1.91544 0.00000 0.00000 -0.00006 -0.00006 1.91538 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90343 A32 1.88934 0.00000 0.00000 -0.00008 -0.00008 1.88926 A33 1.92060 0.00000 0.00000 0.00002 0.00002 1.92062 A34 1.92757 0.00000 0.00000 -0.00003 -0.00003 1.92754 A35 1.92814 0.00000 0.00000 0.00003 0.00003 1.92817 A36 1.89976 0.00000 0.00000 -0.00004 -0.00004 1.89973 A37 1.89525 0.00000 0.00000 -0.00003 -0.00003 1.89522 A38 1.89180 0.00000 0.00000 0.00004 0.00004 1.89184 A39 1.98442 0.00000 0.00000 0.00001 0.00001 1.98443 A40 2.14244 0.00000 0.00000 0.00011 0.00011 2.14255 A41 2.15625 0.00000 0.00000 -0.00012 -0.00012 2.15613 A42 1.92611 0.00000 0.00000 -0.00002 -0.00002 1.92609 A43 2.11165 0.00000 0.00000 0.00006 0.00006 2.11171 A44 2.24516 0.00000 0.00000 -0.00004 -0.00004 2.24512 A45 1.99300 0.00000 0.00000 0.00003 0.00003 1.99304 A46 2.08165 0.00000 0.00000 -0.00003 -0.00003 2.08163 A47 2.20847 0.00000 0.00000 -0.00001 -0.00001 2.20846 A48 2.11413 0.00000 0.00000 -0.00006 -0.00006 2.11407 A49 2.09036 0.00000 0.00000 0.00004 0.00004 2.09040 A50 2.07869 0.00000 0.00000 0.00002 0.00002 2.07871 A51 2.10674 0.00000 0.00000 -0.00003 -0.00003 2.10671 A52 2.09897 0.00000 0.00000 -0.00009 -0.00009 2.09889 A53 2.07730 0.00000 0.00000 0.00012 0.00012 2.07742 A54 2.08902 0.00000 0.00000 0.00003 0.00003 2.08905 A55 2.10087 0.00000 0.00000 -0.00005 -0.00005 2.10082 A56 2.09326 0.00000 0.00000 0.00002 0.00002 2.09328 A57 2.09227 0.00000 0.00000 0.00000 -0.00001 2.09226 A58 2.09473 0.00000 0.00000 0.00002 0.00002 2.09475 A59 2.09618 0.00000 0.00000 -0.00001 -0.00001 2.09617 A60 2.08977 0.00000 0.00000 0.00004 0.00004 2.08980 A61 2.09319 0.00000 0.00000 0.00001 0.00001 2.09320 A62 2.10022 0.00000 0.00000 -0.00004 -0.00004 2.10018 A63 2.10592 0.00000 0.00000 -0.00004 -0.00004 2.10587 A64 2.08381 0.00000 0.00000 -0.00001 -0.00001 2.08380 A65 2.09345 0.00000 0.00000 0.00006 0.00006 2.09350 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00001 0.00001 2.04449 A69 2.09336 0.00000 0.00000 -0.00001 -0.00001 2.09334 A70 2.08756 0.00000 0.00000 -0.00003 -0.00003 2.08753 A71 2.10223 0.00000 0.00000 0.00005 0.00005 2.10228 A72 2.07082 0.00000 0.00000 0.00002 0.00002 2.07083 A73 2.07573 0.00000 0.00000 -0.00004 -0.00004 2.07570 A74 2.13663 0.00000 0.00000 0.00002 0.00002 2.13665 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06335 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09985 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 -0.00002 -0.00002 2.08114 A79 2.11964 0.00000 0.00000 0.00001 0.00001 2.11965 A80 2.08239 0.00000 0.00000 0.00001 0.00001 2.08240 A81 2.08474 0.00000 0.00000 0.00001 0.00001 2.08475 A82 2.05102 0.00000 0.00000 -0.00003 -0.00003 2.05099 A83 2.14739 0.00000 0.00000 0.00001 0.00001 2.14740 A84 3.14025 0.00000 0.00000 -0.00017 -0.00017 3.14008 A85 3.14358 0.00000 0.00000 -0.00025 -0.00025 3.14332 D1 -0.00050 0.00000 0.00000 -0.00001 -0.00001 -0.00052 D2 3.12894 0.00000 0.00000 -0.00016 -0.00016 3.12878 D3 0.00835 0.00000 0.00000 -0.00003 -0.00003 0.00832 D4 -3.11072 0.00000 0.00000 0.00009 0.00009 -3.11063 D5 1.21922 0.00000 0.00000 -0.00006 -0.00006 1.21916 D6 -0.89756 0.00000 0.00000 -0.00014 -0.00014 -0.89770 D7 -2.99645 0.00000 0.00000 -0.00006 -0.00006 -2.99651 D8 0.00641 0.00000 0.00000 -0.00003 -0.00003 0.00638 D9 3.08282 0.00000 0.00000 -0.00021 -0.00021 3.08261 D10 -0.00808 0.00000 0.00000 0.00003 0.00003 -0.00805 D11 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-1.05710 D48 -0.03449 0.00000 0.00000 0.00020 0.00020 -0.03428 D49 -3.14059 0.00000 0.00000 0.00012 0.00012 -3.14047 D50 2.03895 0.00000 0.00000 0.00017 0.00017 2.03912 D51 -1.06715 0.00000 0.00000 0.00009 0.00009 -1.06706 D52 -2.13478 0.00000 0.00000 0.00018 0.00018 -2.13461 D53 1.04230 0.00000 0.00000 0.00010 0.00010 1.04240 D54 1.00279 0.00000 0.00000 0.00036 0.00036 1.00315 D55 3.10062 0.00000 0.00000 0.00031 0.00031 3.10093 D56 -1.08979 0.00000 0.00000 0.00036 0.00036 -1.08943 D57 -1.13577 0.00000 0.00000 0.00032 0.00032 -1.13545 D58 0.96206 0.00000 0.00000 0.00027 0.00027 0.96233 D59 3.05483 0.00000 0.00000 0.00032 0.00032 3.05515 D60 3.08044 0.00000 0.00000 0.00045 0.00045 3.08089 D61 -1.10491 0.00000 0.00000 0.00040 0.00040 -1.10451 D62 0.98786 0.00000 0.00000 0.00045 0.00045 0.98831 D63 2.36424 0.00000 -0.00001 -0.00004 -0.00005 2.36419 D64 -0.79070 0.00000 -0.00001 -0.00020 -0.00020 -0.79090 D65 -1.77132 0.00000 -0.00001 0.00008 0.00008 -1.77124 D66 1.35693 0.00000 -0.00001 -0.00007 -0.00008 1.35685 D67 0.30435 0.00000 0.00000 0.00000 -0.00001 0.30435 D68 -2.85058 0.00000 0.00000 -0.00016 -0.00016 -2.85075 D69 -0.01445 0.00000 0.00000 0.00007 0.00007 -0.01438 D70 3.13940 0.00000 0.00000 0.00009 0.00010 3.13950 D71 3.10243 0.00000 0.00000 -0.00006 -0.00006 3.10237 D72 -0.02691 0.00000 0.00000 -0.00004 -0.00003 -0.02694 D73 2.83032 0.00000 0.00000 -0.00037 -0.00037 2.82996 D74 -0.31033 0.00000 0.00000 -0.00050 -0.00050 -0.31083 D75 -0.32408 0.00000 0.00000 -0.00039 -0.00039 -0.32448 D76 2.81845 0.00000 0.00000 -0.00053 -0.00053 2.81792 D77 3.12988 0.00000 0.00000 -0.00022 -0.00022 3.12966 D78 -0.03200 0.00000 0.00000 -0.00002 -0.00002 -0.03202 D79 -0.01264 0.00000 0.00000 -0.00009 -0.00009 -0.01273 D80 3.10866 0.00000 0.00000 0.00011 0.00011 3.10877 D81 -3.13348 0.00000 0.00000 0.00007 0.00006 -3.13342 D82 0.00279 0.00000 0.00000 0.00024 0.00024 0.00303 D83 0.00903 0.00000 0.00000 -0.00007 -0.00007 0.00896 D84 -3.13788 0.00000 0.00000 0.00011 0.00011 -3.13778 D85 0.00728 0.00000 0.00000 0.00017 0.00017 0.00745 D86 3.13877 0.00000 0.00000 0.00024 0.00024 3.13901 D87 -3.11428 0.00000 0.00000 -0.00003 -0.00003 -3.11430 D88 0.01722 0.00000 0.00000 0.00004 0.00004 0.01726 D89 3.13984 0.00000 0.00000 0.00007 0.00007 3.13991 D90 0.00181 0.00000 0.00000 -0.00009 -0.00009 0.00171 D91 0.00831 0.00000 0.00000 0.00000 0.00000 0.00831 D92 -3.12973 0.00000 0.00000 -0.00016 -0.00016 -3.12989 D93 3.13979 0.00000 0.00000 -0.00022 -0.00022 3.13957 D94 0.00055 0.00000 0.00000 -0.00013 -0.00013 0.00042 D95 -0.00536 0.00000 0.00000 -0.00006 -0.00006 -0.00542 D96 3.13858 0.00000 0.00000 0.00004 0.00004 3.13862 D97 -0.00013 0.00000 0.00000 0.00014 0.00014 0.00001 D98 -3.13637 0.00000 0.00000 -0.00003 -0.00003 -3.13640 D99 3.13910 0.00000 0.00000 0.00005 0.00005 3.13915 D100 0.00286 0.00000 0.00000 -0.00013 -0.00013 0.00273 D101 -3.10715 0.00000 0.00000 -0.00010 -0.00010 -3.10725 D102 0.02516 0.00000 0.00000 -0.00009 -0.00009 0.02507 D103 0.00085 0.00000 0.00000 -0.00002 -0.00002 0.00083 D104 3.13316 0.00000 0.00000 -0.00002 -0.00002 3.13315 D105 -0.02554 0.00000 0.00000 0.00010 0.00010 -0.02544 D106 3.10528 0.00000 0.00000 0.00015 0.00015 3.10543 D107 -3.13267 0.00000 0.00000 0.00003 0.00002 -3.13265 D108 -0.00185 0.00000 0.00000 0.00008 0.00008 -0.00177 D109 3.14048 0.00000 0.00000 0.00003 0.00004 3.14051 D110 0.00073 0.00000 0.00000 -0.00006 -0.00006 0.00066 D111 0.00824 0.00000 0.00000 0.00003 0.00003 0.00827 D112 -3.13151 0.00000 0.00000 -0.00007 -0.00007 -3.13158 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00088 D115 -0.00136 0.00000 0.00000 0.00010 0.00010 -0.00126 D116 3.13887 0.00000 0.00000 0.00010 0.00010 3.13897 D117 0.00039 0.00000 0.00000 -0.00005 -0.00005 0.00034 D118 3.14130 0.00000 0.00000 -0.00009 -0.00009 3.14122 D119 -3.13983 0.00000 0.00000 -0.00005 -0.00005 -3.13988 D120 0.00109 0.00000 0.00000 -0.00008 -0.00008 0.00100 D121 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D122 0.00124 0.00000 0.00000 -0.00004 -0.00004 0.00120 D123 -0.00867 0.00000 0.00000 0.00005 0.00005 -0.00863 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001854 0.000006 NO RMS Displacement 0.000462 0.000004 NO Predicted change in Energy=-4.399886D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989157 7.926079 6.668618 2 9 0 -2.028070 10.802634 2.837022 3 9 0 2.391109 9.502900 -0.018315 4 8 0 1.075507 8.398455 4.447295 5 7 0 1.119839 11.156635 5.091966 6 7 0 2.129468 10.893906 5.951770 7 7 0 2.733984 12.507695 4.485872 8 7 0 -0.506151 7.358244 6.483888 9 7 0 3.780317 4.282862 11.991664 10 6 0 3.068807 11.728574 5.548381 11 6 0 1.501818 12.113697 4.226233 12 6 0 -0.106990 10.393711 5.136837 13 6 0 -0.065793 9.168567 4.182200 14 6 0 -1.361186 8.310934 4.364438 15 6 0 -1.360171 7.093220 3.429136 16 6 0 -1.492413 7.854517 5.793823 17 6 0 -2.205841 7.240290 8.036360 18 6 0 -0.887042 7.011948 7.763724 19 6 0 2.993440 4.747894 11.278366 20 6 0 0.112667 6.436697 8.682749 21 6 0 -0.104572 6.412908 10.065276 22 6 0 0.834365 5.857582 10.919540 23 6 0 2.016673 5.322556 10.396414 24 6 0 2.249426 5.350618 9.017592 25 6 0 1.301484 5.904578 8.171412 26 6 0 0.050806 9.656862 2.740888 27 6 0 1.176564 9.341399 1.982604 28 6 0 1.295371 9.821670 0.688366 29 6 0 0.327026 10.618652 0.100129 30 6 0 -0.801671 10.940283 0.845620 31 6 0 -0.918346 10.458349 2.137860 32 1 0 4.028489 11.781946 6.042067 33 1 0 0.858048 12.485499 3.441972 34 1 0 0.939206 7.979240 5.314128 35 1 0 -2.220338 8.942589 4.126789 36 1 0 -2.753690 7.027299 8.941997 37 1 0 -1.005564 6.847550 10.484501 38 1 0 0.661596 5.844223 11.989556 39 1 0 3.167591 4.937823 8.615539 40 1 0 1.476124 5.923768 7.102145 41 1 0 1.956776 8.728792 2.413767 42 1 0 0.456150 10.977462 -0.913705 43 1 0 -1.591009 11.560133 0.437356 44 1 0 -0.943994 11.046460 4.885299 45 1 0 -0.222004 10.057105 6.167746 46 1 0 -0.473827 6.482263 3.611228 47 1 0 -2.250425 6.482433 3.596977 48 1 0 -1.353761 7.413504 2.384866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886653 0.000000 3 F 8.726322 5.419539 0.000000 4 O 4.656061 4.243259 4.784588 0.000000 5 N 5.459502 3.888370 5.519596 2.832865 0.000000 6 N 5.960049 5.195681 6.135573 3.098637 1.351902 7 N 7.649179 5.320066 5.425317 4.431466 2.190475 8 N 2.553797 5.242107 7.434534 2.780537 4.359938 9 N 9.350595 12.651176 13.168838 9.009528 10.096174 10 C 7.239670 5.846965 6.033325 4.034270 2.081804 11 C 6.608346 4.013590 5.061945 3.746149 1.345871 12 C 4.091753 3.024387 5.797382 2.419673 1.445398 13 C 4.033870 2.886210 4.877753 1.402111 2.487130 14 C 2.847394 2.997716 5.891436 2.439671 3.844840 15 C 3.720416 3.815290 5.635919 2.944964 5.042499 16 C 1.735117 4.209630 7.181912 2.950122 4.268541 17 C 1.718898 6.305157 9.546158 4.998997 5.921769 18 C 2.540429 6.320098 8.804047 4.095449 5.323936 19 C 8.194029 11.538272 12.271426 7.979260 9.102411 20 C 3.987016 7.603728 9.502706 4.765986 6.015474 21 C 4.706145 8.672785 10.837679 6.074265 6.981113 22 C 6.080159 9.898190 11.633936 6.957308 7.881756 23 C 6.762627 10.175245 11.228627 6.763059 7.935865 24 C 6.292331 9.285521 9.945308 5.617385 7.099038 25 C 4.975385 7.970734 9.011484 4.487709 6.090984 26 C 5.259662 2.375661 3.621315 2.354873 2.986589 27 C 6.427681 3.624213 2.346248 2.640844 3.600893 28 C 7.596964 4.077288 1.342257 4.025348 4.604849 29 C 7.835309 3.615372 2.349334 4.938355 5.082953 30 C 6.912151 2.342795 3.606425 4.791321 4.665883 31 C 5.588239 1.356042 4.063799 3.681318 3.656302 32 H 8.031665 6.921942 6.678570 4.765650 3.123132 33 H 6.782369 3.395243 4.818689 4.214486 2.134688 34 H 4.155659 4.786683 5.732758 0.972481 3.190270 35 H 2.843461 2.271614 6.225856 3.355801 4.121935 36 H 2.455911 7.214595 10.624723 6.061778 6.846778 37 H 4.433828 8.670187 11.353300 6.571455 7.222533 38 H 6.780450 10.751233 12.671468 7.973777 8.718283 39 H 7.115175 9.735613 9.797259 5.807499 7.435219 40 H 4.912833 7.367088 8.021742 3.651411 5.616997 41 H 6.573459 4.512091 2.588998 2.240758 3.710477 42 H 8.869764 4.502208 2.592320 5.981238 6.044888 43 H 7.347774 2.554061 4.505231 5.760740 5.401565 44 H 4.135178 2.330259 6.127880 3.358894 2.077078 45 H 3.528353 3.861529 6.738164 2.719303 2.041277 46 H 4.214157 4.656250 5.523195 2.602159 5.155784 47 H 3.473445 4.392164 6.613425 3.931412 5.953304 48 H 4.613868 3.485017 4.915782 3.335428 5.240049 6 7 8 9 10 6 N 0.000000 7 N 2.262435 0.000000 8 N 4.441907 6.403701 0.000000 9 N 9.105577 11.183899 7.626755 0.000000 10 C 1.319754 1.359435 5.723223 9.872222 0.000000 11 C 2.204385 1.319425 5.634117 11.261237 2.086109 12 C 2.432294 3.600531 3.344837 9.972075 3.469426 13 C 3.305653 4.368152 2.961241 9.982505 4.271511 14 C 4.623422 5.864978 2.476039 10.041663 5.718988 15 C 5.743386 6.869887 3.182939 10.374951 6.752300 16 C 4.730841 6.420688 1.301994 8.886599 5.989431 17 C 6.040639 8.046949 2.305001 7.760470 7.359119 18 C 5.239476 7.352509 1.379486 6.863499 6.542404 19 C 8.178786 10.315998 6.484450 1.159406 9.031517 20 C 5.602896 7.832120 2.463164 5.388838 6.824001 21 C 6.480063 8.736909 3.725758 4.831193 7.663483 22 C 7.191703 9.445880 4.870727 3.508251 8.265024 23 C 7.127940 9.331413 5.080997 2.595424 8.102313 24 C 6.335748 8.484989 4.247756 3.511243 7.306513 25 C 5.523202 7.696520 2.868524 4.834139 6.627417 26 C 4.020058 4.286218 4.427628 11.329871 4.613278 27 C 4.367216 4.326354 5.198652 11.513018 4.689771 28 C 5.435883 4.868818 6.549963 12.830350 5.513720 29 C 6.129132 5.347586 7.216427 13.909567 6.199415 30 C 5.887826 5.311222 6.686434 13.767722 6.141496 31 C 4.901508 4.801301 5.354298 12.542389 5.398381 32 H 2.098345 2.150395 6.350378 9.575780 1.080539 33 H 3.232454 2.146941 6.115801 12.203284 3.146006 34 H 3.212256 4.941067 1.960365 8.143992 4.318285 35 H 5.104802 6.114265 3.317303 10.935135 6.144729 36 H 6.909221 8.944627 3.347126 7.715287 8.217060 37 H 6.837184 9.055663 4.063882 5.635053 8.049235 38 H 8.006798 10.247045 5.828231 3.487732 9.050358 39 H 6.606685 8.633952 4.888635 3.493225 7.451947 40 H 5.143199 7.195499 2.523763 5.648829 6.216639 41 H 4.151506 4.379245 4.950787 10.715769 4.478964 42 H 7.066945 6.056862 8.291510 14.913628 7.010614 43 H 6.685399 5.999493 7.442669 14.673508 6.918442 44 H 3.256808 3.977722 4.043529 10.888793 4.124019 45 H 2.505255 4.191892 2.732129 9.125704 3.742574 46 H 5.631862 6.881925 3.003425 9.652296 6.620166 47 H 6.647526 7.870086 3.484794 10.567816 7.721671 48 H 6.080204 6.861099 4.186105 11.333589 6.941669 11 12 13 14 15 11 C 0.000000 12 C 2.525037 0.000000 13 C 3.336635 1.553708 0.000000 14 C 4.762027 2.550994 1.564221 0.000000 15 C 5.833655 3.921728 2.559216 1.535454 0.000000 16 C 5.437221 2.966232 2.521765 1.506213 2.487731 17 C 7.212065 4.770374 4.811715 3.916980 4.686502 18 C 6.651942 4.352624 4.260607 3.669785 4.361091 19 C 10.305948 8.899792 8.902631 8.914058 9.277117 20 C 7.349735 5.317866 5.267818 4.932831 5.495519 21 C 8.317085 6.335322 6.496595 6.138496 6.788057 22 C 9.186121 7.409606 7.560731 7.335444 7.902465 23 C 9.189984 7.608529 7.599008 7.531605 7.942373 24 C 8.321976 6.785702 6.581641 6.591800 6.877260 25 C 7.359193 5.598639 5.332625 5.231960 5.566549 26 C 3.216787 2.511657 1.526239 2.537944 3.006128 27 C 3.581242 3.564276 2.532102 3.629761 3.685348 28 C 4.220487 4.699228 3.806072 4.780494 4.691286 29 C 4.543130 5.060375 4.349753 5.134194 5.133964 30 C 4.255761 4.381309 3.848800 4.428162 4.667588 31 C 3.599815 3.107465 2.563144 3.124924 3.631349 32 H 3.129118 4.455202 5.201155 6.626535 7.605868 33 H 1.080621 2.859972 3.521854 4.816942 5.830723 34 H 4.312051 2.637353 1.925042 2.510724 3.102477 35 H 4.890834 2.755393 2.167072 1.092524 2.155638 36 H 8.137519 5.728611 5.870731 4.953870 5.686640 37 H 8.554835 6.479214 6.781541 6.302629 7.068542 38 H 10.014063 8.261254 8.516758 8.265515 8.884162 39 H 8.575195 7.251963 6.928814 7.068207 7.214232 40 H 6.825449 5.133135 4.629504 4.609113 4.785727 41 H 3.866472 3.800816 2.722415 3.871510 3.835128 42 H 5.366881 6.104667 5.432566 6.186427 6.103002 43 H 4.922154 5.064383 4.697842 5.102165 5.381203 44 H 2.748701 1.090838 2.189079 2.815751 4.233406 45 H 3.312191 1.090552 2.180893 2.756586 4.192854 46 H 5.999537 4.214437 2.776459 2.167664 1.091802 47 H 6.796059 4.718430 3.511469 2.173283 1.092603 48 H 5.799722 4.243751 2.823033 2.173509 1.092301 16 17 18 19 20 16 C 0.000000 17 C 2.432124 0.000000 18 C 2.226412 1.365906 0.000000 19 C 7.736550 6.614769 5.704103 0.000000 20 C 3.596164 2.537530 1.474767 4.229437 0.000000 21 C 4.716954 3.035851 2.503647 3.720422 1.399693 22 C 5.972824 4.412194 3.775576 2.453929 2.420631 23 C 6.317306 5.203574 4.268098 1.436019 2.793420 24 C 5.537469 4.937922 3.764257 2.455185 2.420212 25 C 4.154642 3.755488 2.486387 3.722069 1.399250 26 C 3.866572 6.242940 5.753609 10.278404 6.758624 27 C 4.884633 7.245914 6.565528 10.526752 7.379777 28 C 6.140612 8.539029 7.919480 11.864853 8.761677 29 C 6.585510 8.989577 8.556457 12.904594 9.549663 30 C 5.872290 8.207825 7.956084 12.711835 9.085092 31 C 4.524993 6.841480 6.597652 11.465610 7.750629 32 H 6.779874 7.966851 7.062537 8.829952 7.132921 33 H 5.701040 7.616299 7.189063 11.217820 8.037993 34 H 2.481619 4.224679 3.204896 7.087567 3.796079 35 H 2.119617 4.264126 4.328088 9.794080 5.699051 36 H 3.490861 1.079667 2.207472 6.609373 2.938030 37 H 4.822186 2.754688 2.728315 4.585936 2.159989 38 H 6.860623 5.079267 4.649679 2.673055 3.404015 39 H 6.179387 5.874570 4.633317 2.675266 3.403483 40 H 3.775144 4.020304 2.684469 4.596276 2.149516 41 H 4.907753 7.152382 6.297372 9.772581 6.924925 42 H 7.651184 10.057650 9.634690 13.924510 10.622074 43 H 6.514065 8.762643 8.652007 13.599679 9.855892 44 H 3.363730 5.099841 4.956397 9.800339 6.065235 45 H 2.570048 3.919409 3.501771 8.040226 4.420927 46 H 2.772060 4.812096 4.206488 8.591565 5.105525 47 H 2.698764 4.503827 4.415992 9.460999 5.608153 48 H 3.440160 5.717991 5.413981 10.251730 6.539716 21 22 23 24 25 21 C 0.000000 22 C 1.385553 0.000000 23 C 2.407945 1.399201 0.000000 24 C 2.787007 2.424214 1.398610 0.000000 25 C 2.412905 2.787941 2.408501 1.386177 0.000000 26 C 8.012118 9.052007 9.014317 7.923047 6.718215 27 C 8.691775 9.598067 9.362108 8.158947 7.080161 28 C 10.075016 10.981960 10.724201 9.501397 8.446279 29 C 10.824912 11.831518 11.701155 10.534180 9.397748 30 C 10.294908 11.401506 11.433267 10.360246 9.135033 31 C 8.937100 10.067619 10.158465 9.135339 7.878339 32 H 7.880037 8.312055 8.045587 7.306217 6.820127 33 H 9.037209 9.992190 10.050593 9.161332 8.116203 34 H 5.110408 5.994419 5.835112 4.726730 3.549583 35 H 6.792745 8.061634 8.388391 7.536644 6.163742 36 H 2.942288 4.260640 5.270468 5.277133 4.277702 37 H 1.084643 2.134159 3.386337 3.871380 3.400301 38 H 2.147852 1.083957 2.155567 3.405498 3.871862 39 H 3.871003 3.405630 2.155028 1.084008 2.148073 40 H 3.393818 3.871529 3.392028 2.143696 1.083605 41 H 8.255790 9.047200 8.679210 7.423491 6.446400 42 H 11.903260 12.898911 12.740957 11.554561 10.439737 43 H 11.018179 12.176933 12.292500 11.266209 10.008368 44 H 7.000472 8.154697 8.479447 7.727639 6.502281 45 H 5.337106 6.428954 6.731215 6.031634 4.855839 46 H 6.464975 7.450706 7.320264 6.158369 4.927548 47 H 6.815308 7.970339 8.110844 7.135316 5.820261 48 H 7.845404 8.947035 8.939619 7.825056 6.543034 26 27 28 29 30 26 C 0.000000 27 C 1.393500 0.000000 28 C 2.406024 1.385579 0.000000 29 C 2.823995 2.428334 1.385242 0.000000 30 C 2.442525 2.786141 2.381934 1.390381 0.000000 31 C 1.394733 2.379145 2.721568 2.393532 1.384109 32 H 5.588893 5.528922 6.322557 7.096528 7.144362 33 H 3.023961 3.480887 3.856110 3.864585 3.447231 34 H 3.197692 3.607058 4.991901 5.875972 5.636133 35 H 2.754815 4.036772 4.995573 5.050965 4.095055 36 H 7.296132 8.320763 9.608632 10.028322 9.201801 37 H 8.304920 9.124868 10.493043 11.127992 10.473781 38 H 10.022332 10.612941 11.997443 12.816613 12.340920 39 H 8.154459 8.206795 9.497223 10.623221 10.590383 40 H 5.915073 6.162762 7.507521 8.508266 8.336539 41 H 2.145004 1.081627 2.146822 3.403024 3.867662 42 H 3.906961 3.403573 2.146341 1.083180 2.163035 43 H 3.409437 3.869113 3.378823 2.163092 1.083488 44 H 2.742099 3.978647 4.912139 4.969543 4.043580 45 H 3.460921 4.470306 5.690471 6.118230 5.425960 46 H 3.333288 3.681149 4.777533 5.484422 5.256426 47 H 4.013172 4.745960 5.673023 5.998291 5.435189 48 H 2.670621 3.206422 3.961727 4.279958 3.887449 31 32 33 34 35 31 C 0.000000 32 H 6.439403 0.000000 33 H 2.994264 4.160190 0.000000 34 H 4.436796 4.953195 4.880361 0.000000 35 H 2.819318 7.125874 4.743168 3.510062 0.000000 36 H 7.838167 8.775774 8.549085 5.263563 5.209513 37 H 9.094609 8.332178 9.211772 5.638760 6.803335 38 H 10.992829 9.053461 10.826187 7.014036 8.929083 39 H 9.440944 7.362468 9.437542 5.011510 8.075692 40 H 7.137229 6.477391 7.538912 2.776734 5.624043 41 H 3.366573 5.174776 4.046882 3.163760 4.519783 42 H 3.386852 7.860761 4.626837 6.928823 6.058951 43 H 2.134975 7.939820 3.985210 6.558025 4.567221 44 H 2.809796 5.157969 2.720547 3.624663 2.575008 45 H 4.109242 4.588853 3.807026 2.528754 3.066103 46 H 4.263528 7.366578 6.151534 2.671605 3.060933 47 H 4.439748 8.572518 6.761910 3.919539 2.516739 48 H 3.085723 7.837539 5.633356 3.762756 2.474542 36 37 38 39 40 36 H 0.000000 37 H 2.338284 0.000000 38 H 4.727734 2.459934 0.000000 39 H 6.287610 4.955330 4.299483 0.000000 40 H 4.742800 4.295635 4.955458 2.474572 0.000000 41 H 8.228083 8.800642 10.084343 7.368820 5.484531 42 H 11.092417 12.211138 13.888359 11.603260 9.530689 43 H 9.707076 11.112890 13.084310 11.549110 9.251774 44 H 5.990447 6.998980 8.950512 8.254409 6.083860 45 H 4.825517 5.435953 7.240345 6.609697 4.565218 46 H 5.823395 6.903482 8.478954 6.378742 4.037416 47 H 5.396239 7.008637 8.906322 7.544977 5.146405 48 H 6.716019 8.126847 9.938530 8.086588 5.699147 41 42 43 44 45 41 H 0.000000 42 H 4.287244 0.000000 43 H 4.950704 2.521058 0.000000 44 H 4.460328 5.966038 4.524011 0.000000 45 H 4.539147 7.173137 6.080348 1.773348 0.000000 46 H 3.519749 6.445672 6.091495 4.761954 4.402123 47 H 4.913924 6.919327 6.016732 4.919032 4.847847 48 H 3.562369 5.182485 4.587332 4.429271 4.751808 46 47 48 46 H 0.000000 47 H 1.776655 0.000000 48 H 1.773543 1.772036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327573 0.0729459 0.0654682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5682074944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5257572937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000263 0.000155 -0.000183 Rot= 1.000000 -0.000006 -0.000002 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3605 3439. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3103 757. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714744 A.U. after 6 cycles NFock= 6 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 -0.000003511 0.000001958 0.000001315 2 9 0.000010014 -0.000005215 -0.000001080 3 9 0.000006961 -0.000001392 0.000001203 4 8 -0.000000350 -0.000010226 0.000004786 5 7 0.000011521 0.000031639 -0.000025666 6 7 0.000005304 -0.000021359 0.000025065 7 7 -0.000057387 -0.000014708 -0.000010348 8 7 -0.000012871 -0.000013417 0.000029759 9 7 0.000021059 -0.000025021 0.000012990 10 6 0.000001441 -0.000008424 0.000022692 11 6 0.000024902 0.000009418 -0.000026174 12 6 -0.000019624 -0.000009813 -0.000010658 13 6 0.000013724 0.000014952 -0.000016630 14 6 -0.000029081 -0.000009185 0.000007878 15 6 -0.000004429 0.000014787 0.000013973 16 6 0.000015590 -0.000013276 0.000002787 17 6 -0.000008881 0.000001467 -0.000014008 18 6 0.000027054 0.000013324 -0.000025717 19 6 -0.000004950 0.000025828 0.000003135 20 6 0.000003837 -0.000010175 -0.000003024 21 6 -0.000013084 -0.000008459 -0.000017648 22 6 -0.000014260 0.000005345 0.000029374 23 6 -0.000011064 -0.000016712 0.000002554 24 6 0.000017661 -0.000012650 -0.000035467 25 6 -0.000011325 0.000030233 -0.000010508 26 6 -0.000028363 0.000023914 0.000011996 27 6 0.000008617 0.000005154 -0.000013566 28 6 -0.000009724 -0.000002375 -0.000007301 29 6 -0.000000422 0.000003025 0.000005211 30 6 0.000005794 0.000002719 -0.000000989 31 6 -0.000001975 -0.000004661 0.000008811 32 1 0.000003385 0.000000887 -0.000002703 33 1 0.000002750 -0.000000937 0.000016939 34 1 -0.000006702 -0.000002158 -0.000005366 35 1 0.000004311 0.000003462 -0.000011206 36 1 -0.000006391 0.000002069 0.000002216 37 1 0.000006985 -0.000000938 0.000009982 38 1 0.000005947 0.000001206 0.000004940 39 1 0.000002993 -0.000002504 0.000000097 40 1 -0.000002461 -0.000007189 0.000011572 41 1 0.000004714 -0.000000645 -0.000004188 42 1 0.000000745 0.000000556 0.000006810 43 1 0.000004294 -0.000004750 0.000003347 44 1 0.000015811 0.000001497 0.000003248 45 1 0.000009740 -0.000000919 0.000001540 46 1 0.000009396 -0.000000270 0.000003805 47 1 0.000008062 0.000010002 -0.000003610 48 1 -0.000005754 0.000003937 -0.000002170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057387 RMS 0.000013448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000047306 RMS 0.000008806 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= 5.03D-08 DEPred=-4.40D-10 R=-1.14D+02 Trust test=-1.14D+02 RLast= 2.05D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00117 0.00250 0.00431 0.00459 0.00668 Eigenvalues --- 0.00724 0.00790 0.00913 0.01361 0.01528 Eigenvalues --- 0.01573 0.01600 0.01803 0.01837 0.01930 Eigenvalues --- 0.01942 0.02025 0.02034 0.02091 0.02129 Eigenvalues --- 0.02162 0.02190 0.02224 0.02326 0.02384 Eigenvalues --- 0.02428 0.02529 0.02602 0.02946 0.03051 Eigenvalues --- 0.03296 0.03501 0.03882 0.04340 0.04415 Eigenvalues --- 0.04672 0.04788 0.05204 0.05239 0.05377 Eigenvalues --- 0.05456 0.05635 0.06118 0.06729 0.06843 Eigenvalues --- 0.07611 0.08296 0.08541 0.08899 0.10642 Eigenvalues --- 0.11499 0.12656 0.12987 0.13218 0.13494 Eigenvalues --- 0.13662 0.14033 0.14354 0.14652 0.14868 Eigenvalues --- 0.15177 0.15557 0.15703 0.15920 0.16085 Eigenvalues --- 0.16676 0.17697 0.18225 0.19308 0.19437 Eigenvalues --- 0.19854 0.20144 0.20388 0.21499 0.21579 Eigenvalues --- 0.22170 0.22538 0.22793 0.23206 0.23631 Eigenvalues --- 0.23737 0.24332 0.25207 0.25408 0.26473 Eigenvalues --- 0.27110 0.28408 0.29504 0.30076 0.30440 Eigenvalues --- 0.31588 0.31897 0.32264 0.33139 0.33480 Eigenvalues --- 0.34008 0.34081 0.34355 0.34839 0.34980 Eigenvalues --- 0.35036 0.35336 0.35384 0.35515 0.35684 Eigenvalues --- 0.35765 0.35828 0.35995 0.36254 0.36912 Eigenvalues --- 0.37317 0.37624 0.38100 0.39262 0.39431 Eigenvalues --- 0.41583 0.42350 0.42768 0.43113 0.43885 Eigenvalues --- 0.44544 0.45972 0.46041 0.46773 0.47389 Eigenvalues --- 0.47636 0.49443 0.50361 0.50624 0.52173 Eigenvalues --- 0.52213 0.52814 0.54246 0.55222 0.56288 Eigenvalues --- 0.59513 0.64887 1.25766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 239 238 237 236 235 RFO step: Lambda=-3.68221590D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00455 0.89058 0.07449 0.03109 -0.00070 Iteration 1 RMS(Cart)= 0.00046427 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 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24825 -0.00001 -0.00004 0.00000 -0.00004 3.24821 R3 2.56255 -0.00001 -0.00003 0.00000 -0.00003 2.56252 R4 2.53650 0.00001 0.00001 0.00000 0.00001 2.53651 R5 2.64961 0.00000 0.00002 0.00000 0.00002 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55472 0.00002 0.00004 0.00000 0.00004 2.55477 R8 2.54333 -0.00001 -0.00002 0.00000 -0.00002 2.54331 R9 2.73141 -0.00001 0.00001 0.00000 0.00001 2.73141 R10 2.49397 -0.00001 0.00000 0.00000 0.00000 2.49397 R11 2.56896 0.00002 0.00004 0.00000 0.00004 2.56900 R12 2.49335 -0.00005 -0.00009 0.00000 -0.00009 2.49326 R13 2.46041 0.00001 0.00000 0.00000 0.00000 2.46042 R14 2.60685 -0.00002 -0.00005 0.00000 -0.00005 2.60680 R15 2.19096 0.00003 0.00003 0.00000 0.00003 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04208 -0.00001 -0.00004 0.00000 -0.00004 2.04204 R18 2.93608 -0.00002 -0.00007 0.00000 -0.00007 2.93601 R19 2.06139 -0.00001 -0.00003 0.00000 -0.00003 2.06136 R20 2.06085 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95595 0.00000 0.00006 0.00000 0.00006 2.95601 R22 2.88417 0.00000 -0.00004 0.00000 -0.00004 2.88414 R23 2.90159 -0.00003 -0.00008 0.00000 -0.00008 2.90150 R24 2.84633 0.00002 0.00002 0.00000 0.00002 2.84635 R25 2.06457 0.00000 -0.00001 0.00000 -0.00001 2.06456 R26 2.06321 0.00001 0.00002 0.00000 0.00002 2.06323 R27 2.06472 -0.00001 -0.00003 0.00000 -0.00003 2.06469 R28 2.06415 0.00000 0.00001 0.00000 0.00001 2.06416 R29 2.58119 0.00002 0.00004 0.00000 0.00004 2.58123 R30 2.04028 0.00000 0.00001 0.00000 0.00001 2.04029 R31 2.78691 0.00002 0.00004 0.00000 0.00004 2.78695 R32 2.71368 0.00002 0.00005 0.00000 0.00005 2.71373 R33 2.64504 0.00002 0.00002 0.00000 0.00002 2.64506 R34 2.64420 -0.00001 -0.00002 0.00000 -0.00001 2.64418 R35 2.61831 0.00002 0.00004 0.00000 0.00004 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64411 0.00002 0.00004 0.00000 0.00004 2.64415 R38 2.04838 0.00000 0.00001 0.00000 0.00001 2.04839 R39 2.64299 0.00003 0.00007 0.00000 0.00007 2.64306 R40 2.61949 0.00001 0.00003 0.00000 0.00003 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04772 -0.00001 -0.00004 0.00000 -0.00004 2.04768 R43 2.63333 0.00002 0.00005 0.00000 0.00005 2.63338 R44 2.63566 -0.00002 -0.00005 0.00000 -0.00005 2.63562 R45 2.61836 -0.00001 -0.00002 0.00000 -0.00002 2.61835 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61773 -0.00001 -0.00001 0.00000 -0.00001 2.61772 R48 2.62744 0.00000 -0.00002 0.00000 -0.00002 2.62742 R49 2.04691 -0.00001 -0.00002 0.00000 -0.00002 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04750 -0.00001 -0.00002 0.00000 -0.00002 2.04748 A1 1.56241 0.00000 -0.00001 0.00000 -0.00001 1.56240 A2 1.86629 -0.00001 -0.00005 0.00000 -0.00005 1.86624 A3 1.91277 0.00003 0.00005 0.00000 0.00005 1.91282 A4 2.10780 -0.00002 -0.00008 0.00000 -0.00007 2.10773 A5 2.26037 -0.00001 0.00004 0.00000 0.00004 2.26041 A6 1.78672 -0.00003 -0.00005 0.00000 -0.00005 1.78667 A7 1.78510 0.00002 0.00005 0.00000 0.00005 1.78515 A8 1.95870 0.00001 0.00003 0.00000 0.00003 1.95873 A9 2.01093 -0.00001 -0.00002 0.00000 -0.00002 2.01091 A10 2.12202 0.00001 0.00006 0.00000 0.00006 2.12208 A11 2.15021 0.00000 -0.00004 0.00000 -0.00004 2.15017 A12 1.92923 -0.00001 -0.00003 0.00000 -0.00003 1.92920 A13 2.14412 0.00000 -0.00003 0.00000 -0.00003 2.14409 A14 2.20982 0.00001 0.00006 0.00000 0.00006 2.20988 A15 1.95479 0.00000 0.00002 0.00000 0.00003 1.95482 A16 1.90526 -0.00001 -0.00005 0.00000 -0.00006 1.90521 A17 1.85645 0.00000 -0.00009 0.00000 -0.00009 1.85636 A18 1.92892 0.00001 0.00006 0.00000 0.00006 1.92897 A19 1.91796 0.00000 -0.00001 0.00000 -0.00001 1.91795 A20 1.89838 0.00000 0.00006 0.00000 0.00006 1.89844 A21 1.91614 0.00001 0.00002 0.00000 0.00002 1.91615 A22 1.92935 -0.00001 -0.00009 0.00000 -0.00009 1.92926 A23 1.86720 0.00000 0.00006 0.00000 0.00006 1.86726 A24 1.91643 0.00000 -0.00003 0.00000 -0.00003 1.91640 A25 1.90708 -0.00001 -0.00004 0.00000 -0.00004 1.90705 A26 1.92698 0.00001 0.00008 0.00000 0.00008 1.92706 A27 1.94261 -0.00002 -0.00013 0.00000 -0.00014 1.94248 A28 1.92714 0.00001 0.00001 0.00000 0.00001 1.92715 A29 1.88484 0.00000 -0.00001 0.00000 -0.00001 1.88483 A30 1.91538 0.00001 0.00006 0.00000 0.00006 1.91545 A31 1.90343 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88926 0.00000 0.00008 0.00000 0.00008 1.88934 A33 1.92062 -0.00001 -0.00002 0.00000 -0.00002 1.92060 A34 1.92754 0.00000 0.00003 0.00000 0.00003 1.92757 A35 1.92817 0.00000 -0.00003 0.00000 -0.00003 1.92814 A36 1.89973 0.00000 0.00004 0.00000 0.00004 1.89976 A37 1.89522 0.00000 0.00003 0.00000 0.00003 1.89525 A38 1.89184 0.00000 -0.00004 0.00000 -0.00004 1.89180 A39 1.98443 0.00000 -0.00001 0.00000 -0.00001 1.98442 A40 2.14255 -0.00002 -0.00011 0.00000 -0.00011 2.14244 A41 2.15613 0.00003 0.00012 0.00000 0.00012 2.15625 A42 1.92609 0.00001 0.00002 0.00000 0.00002 1.92611 A43 2.11171 -0.00001 -0.00006 0.00000 -0.00006 2.11165 A44 2.24512 0.00000 0.00004 0.00000 0.00004 2.24516 A45 1.99304 -0.00001 -0.00003 0.00000 -0.00003 1.99300 A46 2.08163 0.00000 0.00003 0.00000 0.00003 2.08165 A47 2.20846 0.00000 0.00001 0.00000 0.00001 2.20847 A48 2.11407 0.00001 0.00006 0.00000 0.00006 2.11413 A49 2.09040 -0.00001 -0.00004 0.00000 -0.00004 2.09037 A50 2.07871 0.00000 -0.00002 0.00000 -0.00002 2.07869 A51 2.10671 0.00001 0.00003 0.00000 0.00003 2.10674 A52 2.09889 0.00001 0.00009 0.00000 0.00009 2.09897 A53 2.07742 -0.00002 -0.00012 0.00000 -0.00012 2.07730 A54 2.08905 -0.00001 -0.00003 0.00000 -0.00003 2.08902 A55 2.10082 0.00001 0.00005 0.00000 0.00005 2.10087 A56 2.09328 0.00000 -0.00002 0.00000 -0.00002 2.09326 A57 2.09226 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09475 0.00000 -0.00002 0.00000 -0.00002 2.09473 A59 2.09617 0.00000 0.00001 0.00000 0.00001 2.09618 A60 2.08980 -0.00001 -0.00004 0.00000 -0.00004 2.08977 A61 2.09320 0.00000 -0.00001 0.00000 -0.00001 2.09319 A62 2.10018 0.00001 0.00004 0.00000 0.00004 2.10022 A63 2.10587 0.00001 0.00004 0.00000 0.00004 2.10591 A64 2.08380 0.00000 0.00001 0.00000 0.00001 2.08381 A65 2.09350 -0.00001 -0.00006 0.00000 -0.00006 2.09345 A66 2.09806 0.00001 0.00000 0.00000 0.00000 2.09806 A67 2.14013 -0.00001 0.00000 0.00000 0.00000 2.14013 A68 2.04449 0.00000 -0.00001 0.00000 -0.00001 2.04448 A69 2.09334 0.00000 0.00001 0.00000 0.00001 2.09336 A70 2.08753 0.00000 0.00003 0.00000 0.00003 2.08756 A71 2.10228 -0.00001 -0.00005 0.00000 -0.00005 2.10223 A72 2.07083 0.00000 -0.00002 0.00000 -0.00002 2.07082 A73 2.07570 0.00001 0.00004 0.00000 0.00004 2.07573 A74 2.13665 -0.00001 -0.00002 0.00000 -0.00002 2.13663 A75 2.06335 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09985 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08114 0.00001 0.00002 0.00000 0.00002 2.08116 A79 2.11965 0.00000 -0.00001 0.00000 -0.00001 2.11964 A80 2.08240 0.00000 -0.00001 0.00000 -0.00001 2.08239 A81 2.08475 -0.00001 -0.00001 0.00000 -0.00001 2.08474 A82 2.05099 0.00001 0.00003 0.00000 0.00002 2.05101 A83 2.14740 0.00000 -0.00001 0.00000 -0.00001 2.14739 A84 3.14008 0.00001 0.00017 0.00000 0.00016 3.14024 A85 3.14332 0.00002 0.00025 0.00000 0.00025 3.14358 D1 -0.00052 0.00000 0.00001 0.00000 0.00001 -0.00050 D2 3.12878 0.00000 0.00016 0.00000 0.00015 3.12894 D3 0.00832 0.00000 0.00003 0.00000 0.00003 0.00835 D4 -3.11063 0.00000 -0.00009 0.00000 -0.00009 -3.11072 D5 1.21916 0.00000 0.00006 0.00000 0.00005 1.21921 D6 -0.89770 0.00001 0.00014 -0.00001 0.00013 -0.89757 D7 -2.99651 0.00000 0.00006 0.00000 0.00005 -2.99645 D8 0.00638 0.00000 0.00003 0.00000 0.00002 0.00641 D9 3.08261 0.00000 0.00021 0.00000 0.00021 3.08282 D10 -0.00805 0.00000 -0.00003 0.00000 -0.00003 -0.00808 D11 3.13767 0.00000 0.00021 0.00000 0.00021 3.13788 D12 -3.07683 0.00000 -0.00023 0.00000 -0.00024 -3.07707 D13 0.06889 0.00000 0.00001 -0.00001 0.00000 0.06889 D14 -1.60354 0.00000 -0.00029 0.00001 -0.00028 -1.60381 D15 2.53765 0.00000 -0.00034 0.00002 -0.00033 2.53733 D16 0.49215 0.00000 -0.00034 0.00001 -0.00033 0.49182 D17 1.45821 0.00000 -0.00007 0.00002 -0.00005 1.45816 D18 -0.68379 0.00000 -0.00012 0.00002 -0.00010 -0.68389 D19 -2.72929 0.00000 -0.00012 0.00002 -0.00010 -2.72939 D20 -0.00291 0.00000 -0.00001 0.00000 -0.00001 -0.00292 D21 3.13180 0.00000 0.00004 0.00000 0.00005 3.13185 D22 -0.00169 0.00000 -0.00001 0.00000 -0.00001 -0.00170 D23 -3.13628 0.00000 -0.00007 0.00000 -0.00007 -3.13635 D24 0.00576 0.00000 0.00002 0.00000 0.00002 0.00578 D25 -3.14015 -0.00001 -0.00023 0.00000 -0.00023 -3.14038 D26 -0.00746 0.00000 -0.00006 0.00000 -0.00005 -0.00751 D27 -3.13665 -0.00001 -0.00020 0.00000 -0.00019 -3.13685 D28 0.01428 0.00000 0.00008 0.00000 0.00008 0.01436 D29 -3.13862 0.00000 0.00010 0.00000 0.00010 -3.13852 D30 0.92948 0.00001 0.00022 0.00000 0.00022 0.92970 D31 3.05408 0.00000 0.00010 0.00000 0.00010 3.05418 D32 -1.11323 0.00000 0.00016 0.00000 0.00016 -1.11307 D33 3.05800 0.00000 0.00020 0.00000 0.00020 3.05820 D34 -1.10059 -0.00001 0.00009 0.00000 0.00009 -1.10050 D35 1.01529 0.00000 0.00015 0.00000 0.00014 1.01543 D36 -1.12992 0.00001 0.00031 0.00000 0.00031 -1.12960 D37 0.99469 0.00000 0.00020 0.00000 0.00020 0.99488 D38 3.11056 0.00000 0.00026 0.00000 0.00026 3.11082 D39 -1.03091 0.00000 0.00003 0.00000 0.00003 -1.03088 D40 1.10090 0.00000 0.00002 0.00000 0.00002 1.10092 D41 -3.11973 0.00001 0.00011 0.00001 0.00012 -3.11962 D42 3.13559 0.00000 0.00008 0.00000 0.00008 3.13567 D43 -1.01578 0.00000 0.00007 0.00000 0.00008 -1.01571 D44 1.04677 0.00000 0.00016 0.00000 0.00017 1.04694 D45 1.03172 0.00000 0.00010 0.00000 0.00010 1.03181 D46 -3.11966 0.00001 0.00009 0.00000 0.00009 -3.11957 D47 -1.05710 0.00001 0.00018 0.00000 0.00018 -1.05692 D48 -0.03428 -0.00001 -0.00020 0.00000 -0.00020 -0.03448 D49 -3.14047 -0.00001 -0.00012 0.00000 -0.00012 -3.14059 D50 2.03912 0.00000 -0.00017 0.00000 -0.00016 2.03896 D51 -1.06706 0.00000 -0.00009 0.00000 -0.00009 -1.06715 D52 -2.13461 0.00000 -0.00018 0.00001 -0.00017 -2.13478 D53 1.04240 0.00000 -0.00010 0.00000 -0.00010 1.04230 D54 1.00315 0.00000 -0.00036 0.00002 -0.00034 1.00281 D55 3.10093 0.00000 -0.00030 0.00002 -0.00029 3.10064 D56 -1.08943 0.00000 -0.00036 0.00002 -0.00034 -1.08977 D57 -1.13545 0.00000 -0.00032 0.00002 -0.00030 -1.13576 D58 0.96233 0.00000 -0.00027 0.00002 -0.00025 0.96208 D59 3.05515 0.00000 -0.00032 0.00002 -0.00030 3.05485 D60 3.08089 0.00000 -0.00045 0.00002 -0.00043 3.08046 D61 -1.10451 0.00000 -0.00040 0.00001 -0.00038 -1.10490 D62 0.98831 -0.00001 -0.00045 0.00002 -0.00043 0.98787 D63 2.36419 0.00001 0.00004 0.00001 0.00005 2.36425 D64 -0.79090 0.00001 0.00020 0.00001 0.00021 -0.79070 D65 -1.77124 -0.00001 -0.00008 0.00001 -0.00007 -1.77131 D66 1.35685 0.00000 0.00008 0.00001 0.00008 1.35693 D67 0.30435 0.00000 0.00000 0.00001 0.00001 0.30436 D68 -2.85075 0.00000 0.00016 0.00001 0.00017 -2.85058 D69 -0.01438 0.00000 -0.00007 0.00000 -0.00007 -0.01444 D70 3.13950 0.00000 -0.00009 0.00000 -0.00009 3.13940 D71 3.10237 0.00000 0.00006 0.00000 0.00006 3.10243 D72 -0.02694 0.00000 0.00003 0.00000 0.00003 -0.02691 D73 2.82996 0.00000 0.00036 0.00001 0.00037 2.83033 D74 -0.31083 0.00000 0.00050 0.00001 0.00051 -0.31032 D75 -0.32448 0.00000 0.00039 0.00001 0.00040 -0.32408 D76 2.81792 0.00000 0.00052 0.00001 0.00054 2.81846 D77 3.12966 0.00000 0.00022 0.00000 0.00023 3.12988 D78 -0.03202 0.00000 0.00002 0.00000 0.00003 -0.03199 D79 -0.01273 0.00000 0.00009 0.00000 0.00009 -0.01264 D80 3.10877 0.00000 -0.00011 0.00000 -0.00011 3.10866 D81 -3.13342 0.00000 -0.00006 0.00000 -0.00007 -3.13348 D82 0.00303 0.00000 -0.00024 0.00000 -0.00024 0.00279 D83 0.00896 0.00000 0.00007 0.00000 0.00007 0.00903 D84 -3.13778 0.00000 -0.00011 0.00000 -0.00011 -3.13788 D85 0.00745 0.00000 -0.00017 0.00000 -0.00017 0.00728 D86 3.13901 -0.00001 -0.00023 0.00000 -0.00023 3.13877 D87 -3.11430 0.00000 0.00003 0.00000 0.00003 -3.11428 D88 0.01726 0.00000 -0.00004 0.00000 -0.00004 0.01722 D89 3.13991 0.00000 -0.00007 0.00000 -0.00007 3.13984 D90 0.00171 0.00000 0.00009 0.00000 0.00009 0.00181 D91 0.00831 0.00000 0.00000 0.00000 0.00000 0.00830 D92 -3.12989 0.00000 0.00016 0.00000 0.00016 -3.12973 D93 3.13957 0.00001 0.00022 0.00000 0.00022 3.13979 D94 0.00042 0.00000 0.00013 0.00000 0.00013 0.00055 D95 -0.00542 0.00000 0.00006 0.00000 0.00006 -0.00536 D96 3.13862 0.00000 -0.00004 0.00000 -0.00003 3.13858 D97 0.00001 0.00000 -0.00014 0.00000 -0.00014 -0.00013 D98 -3.13640 0.00000 0.00003 0.00000 0.00004 -3.13637 D99 3.13915 0.00000 -0.00005 0.00000 -0.00005 3.13910 D100 0.00273 0.00000 0.00013 0.00000 0.00013 0.00286 D101 -3.10725 0.00000 0.00010 -0.00001 0.00009 -3.10716 D102 0.02507 0.00000 0.00009 -0.00001 0.00008 0.02515 D103 0.00083 0.00000 0.00002 0.00000 0.00002 0.00085 D104 3.13315 0.00000 0.00002 0.00000 0.00001 3.13316 D105 -0.02544 0.00000 -0.00010 0.00000 -0.00010 -0.02554 D106 3.10543 0.00000 -0.00015 0.00001 -0.00015 3.10529 D107 -3.13265 0.00000 -0.00002 0.00000 -0.00003 -3.13267 D108 -0.00177 0.00000 -0.00008 0.00000 -0.00007 -0.00185 D109 3.14051 0.00000 -0.00004 0.00000 -0.00004 3.14048 D110 0.00066 0.00000 0.00006 0.00000 0.00007 0.00073 D111 0.00827 0.00000 -0.00003 0.00000 -0.00003 0.00824 D112 -3.13158 0.00000 0.00007 0.00000 0.00007 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00126 0.00000 -0.00010 0.00000 -0.00010 -0.00136 D116 3.13897 0.00000 -0.00010 0.00000 -0.00010 3.13887 D117 0.00034 0.00000 0.00005 0.00000 0.00005 0.00039 D118 3.14122 0.00000 0.00008 0.00000 0.00009 3.14130 D119 -3.13988 0.00000 0.00005 0.00000 0.00004 -3.13983 D120 0.00100 0.00000 0.00008 0.00000 0.00008 0.00108 D121 3.13227 0.00000 -0.00001 0.00000 -0.00001 3.13226 D122 0.00120 0.00000 0.00004 0.00000 0.00004 0.00124 D123 -0.00863 0.00000 -0.00005 0.00000 -0.00004 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.001869 0.000006 NO RMS Displacement 0.000464 0.000004 NO Predicted change in Energy=-5.052686D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989269 7.925955 6.668464 2 9 0 -2.028061 10.802602 2.837258 3 9 0 2.391050 9.503379 -0.018430 4 8 0 1.075316 8.397813 4.446922 5 7 0 1.120135 11.156062 5.091847 6 7 0 2.129758 10.893264 5.951672 7 7 0 2.734149 12.507235 4.485916 8 7 0 -0.506304 7.357940 6.483816 9 7 0 3.780755 4.283839 11.991842 10 6 0 3.069044 11.728035 5.548375 11 6 0 1.502058 12.113207 4.226198 12 6 0 -0.106733 10.393201 5.136834 13 6 0 -0.065835 9.168232 4.182017 14 6 0 -1.361362 8.310763 4.364326 15 6 0 -1.360442 7.093214 3.428881 16 6 0 -1.492518 7.854237 5.793695 17 6 0 -2.206010 7.240230 8.036247 18 6 0 -0.887189 7.011814 7.763673 19 6 0 2.993708 4.748786 11.278655 20 6 0 0.112509 6.436676 8.682814 21 6 0 -0.104893 6.412639 10.065323 22 6 0 0.834182 5.857652 10.919688 23 6 0 2.016728 5.323034 10.396625 24 6 0 2.249623 5.351262 9.017792 25 6 0 1.301587 5.905057 8.171587 26 6 0 0.050725 9.656786 2.740813 27 6 0 1.176470 9.341439 1.982415 28 6 0 1.295307 9.822028 0.688307 29 6 0 0.327043 10.619289 0.100327 30 6 0 -0.801633 10.940762 0.845901 31 6 0 -0.918371 10.458460 2.138001 32 1 0 4.028754 11.781435 6.042003 33 1 0 0.858191 12.485149 3.442109 34 1 0 0.938902 7.978461 5.313672 35 1 0 -2.220430 8.942547 4.126729 36 1 0 -2.753914 7.027429 8.941903 37 1 0 -1.006020 6.846963 10.484583 38 1 0 0.661402 5.844282 11.989707 39 1 0 3.167980 4.938812 8.615816 40 1 0 1.476335 5.924334 7.102357 41 1 0 1.956673 8.728671 2.413378 42 1 0 0.456211 10.978426 -0.913377 43 1 0 -1.590936 11.560747 0.437803 44 1 0 -0.943701 11.046092 4.885616 45 1 0 -0.221456 10.056429 6.167719 46 1 0 -0.473934 6.482376 3.610643 47 1 0 -2.250554 6.482287 3.596840 48 1 0 -1.354394 7.413676 2.384658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886426 0.000000 3 F 8.726435 5.419546 0.000000 4 O 4.656045 4.243228 4.784643 0.000000 5 N 5.459535 3.888347 5.519195 2.832997 0.000000 6 N 5.960130 5.195695 6.135322 3.098934 1.351925 7 N 7.649129 5.320009 5.424943 4.431771 2.190402 8 N 2.553792 5.242024 7.434835 2.780610 4.359886 9 N 9.350753 12.650811 13.168960 9.009439 10.095359 10 C 7.239722 5.846970 6.033083 4.034665 2.081782 11 C 6.608311 4.013550 5.061460 3.746329 1.345860 12 C 4.091725 3.024427 5.797193 2.419668 1.445402 13 C 4.033874 2.886152 4.877742 1.402122 2.487123 14 C 2.847317 2.997612 5.891645 2.439632 3.844846 15 C 3.720408 3.815139 5.636181 2.944708 5.042366 16 C 1.735117 4.209534 7.182101 2.950092 4.268559 17 C 1.718879 6.304890 9.546341 4.999035 5.921695 18 C 2.540448 6.319907 8.804310 4.095516 5.323795 19 C 8.194161 11.537939 12.271654 7.979235 9.101652 20 C 3.987052 7.603543 9.503056 4.766113 6.015227 21 C 4.706208 8.672673 10.838103 6.074556 6.981133 22 C 6.080260 9.898011 11.634328 6.957533 7.881539 23 C 6.762720 10.174969 11.228926 6.763097 7.935286 24 C 6.292407 9.285186 9.945521 5.617234 7.098204 25 C 4.975425 7.970418 9.011727 4.487555 6.090220 26 C 5.259638 2.375615 3.621336 2.354912 2.986441 27 C 6.427755 3.624193 2.346234 2.640920 3.600638 28 C 7.597037 4.077290 1.342263 4.025416 4.604508 29 C 7.835330 3.615372 2.349358 4.938396 5.082557 30 C 6.912095 2.342801 3.606434 4.791334 4.665576 31 C 5.588139 1.356026 4.063822 3.681328 3.656140 32 H 8.031802 6.921959 6.678358 4.766128 3.123132 33 H 6.782225 3.395182 4.818292 4.214630 2.134648 34 H 4.155569 4.786572 5.732837 0.972481 3.190486 35 H 2.843412 2.271463 6.225964 3.355772 4.121951 36 H 2.455863 7.214255 10.624903 6.061832 6.846664 37 H 4.433989 8.670248 11.353850 6.571943 7.222913 38 H 6.780589 10.751068 12.671860 7.974048 8.718137 39 H 7.115260 9.735225 9.797403 5.807203 7.434126 40 H 4.912878 7.366774 8.021963 3.651062 5.616050 41 H 6.573618 4.512091 2.588928 2.240883 3.710285 42 H 8.869794 4.502199 2.592353 5.981276 6.044424 43 H 7.347666 2.554065 4.505233 5.760737 5.401278 44 H 4.134992 2.330427 6.127822 3.358909 2.077028 45 H 3.528521 3.861679 6.737915 2.719148 2.041216 46 H 4.214393 4.655940 5.523111 2.601622 5.155420 47 H 3.473436 4.392219 6.613749 3.931068 5.953215 48 H 4.613702 3.484751 4.916304 3.335409 5.240002 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441904 6.403700 0.000000 9 N 9.104611 11.182958 7.626750 0.000000 10 C 1.319753 1.359458 5.723276 9.871213 0.000000 11 C 2.204434 1.319378 5.634086 11.260404 2.086133 12 C 2.432265 3.600478 3.344671 9.971359 3.469395 13 C 3.305758 4.368204 2.961325 9.982330 4.271649 14 C 4.623515 5.865013 2.476133 10.041737 5.719109 15 C 5.743374 6.869834 3.183122 10.375394 6.752345 16 C 4.730911 6.420700 1.301997 8.886629 5.989519 17 C 6.040612 8.046823 2.304972 7.760691 7.359082 18 C 5.239367 7.352376 1.379460 6.863597 6.542328 19 C 8.177883 10.315145 6.484462 1.159420 9.030598 20 C 5.602642 7.831899 2.463179 5.388914 6.823802 21 C 6.480107 8.736935 3.725844 4.831307 7.663558 22 C 7.191459 9.445648 4.870803 3.508375 8.264806 23 C 7.127260 9.330805 5.081004 2.595465 8.101662 24 C 6.334765 8.484139 4.247697 3.511229 7.305583 25 C 5.522327 7.695788 2.868433 4.834146 6.626629 26 C 4.020059 4.286165 4.427759 11.329750 4.613320 27 C 4.367140 4.326216 5.198904 11.513046 4.689748 28 C 5.435703 4.868515 6.550226 12.830389 5.513553 29 C 6.128873 5.347139 7.216633 13.909499 6.199122 30 C 5.887631 5.310866 6.686547 13.767530 6.141269 31 C 4.901451 4.801154 5.354356 12.542165 5.398328 32 H 2.098379 2.150394 6.350532 9.574760 1.080539 33 H 3.232474 2.146914 6.115725 12.202491 3.146021 34 H 3.212671 4.941446 1.960332 8.143974 4.318784 35 H 5.104885 6.114235 3.317389 10.935163 6.144799 36 H 6.909154 8.944436 3.347116 7.715654 8.216968 37 H 6.837611 9.056022 4.064104 5.635127 8.049668 38 H 8.006632 10.246858 5.828339 3.487886 9.050196 39 H 6.605382 8.632805 4.888555 3.493141 7.450673 40 H 5.142111 7.194613 2.523624 5.648773 6.215668 41 H 4.151499 4.379204 4.951123 10.715912 4.479035 42 H 7.066605 6.056288 8.291732 14.913576 7.010210 43 H 6.685196 5.999118 7.442734 14.673250 6.918189 44 H 3.256683 3.977597 4.043269 10.887930 4.123884 45 H 2.505030 4.191719 2.731830 9.124741 3.742358 46 H 5.631656 6.881629 3.003795 9.653002 6.620002 47 H 6.647487 7.870053 3.484797 10.568156 7.721689 48 H 6.080332 6.861182 4.186342 11.334179 6.941872 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336633 1.553672 0.000000 14 C 4.762020 2.550963 1.564251 0.000000 15 C 5.833520 3.921582 2.559086 1.535410 0.000000 16 C 5.437220 2.966177 2.521808 1.506225 2.487760 17 C 7.211945 4.770198 4.811718 3.916947 4.686622 18 C 6.651800 4.352376 4.260636 3.669832 4.361309 19 C 10.305187 8.899108 8.902504 8.914161 9.277604 20 C 7.349509 5.317531 5.267862 4.932934 5.495857 21 C 8.317100 6.335209 6.496776 6.138644 6.788369 22 C 9.185905 7.409314 7.560832 7.335594 7.902859 23 C 9.189424 7.607962 7.598944 7.531709 7.942813 24 C 8.321186 6.784939 6.581438 6.591860 6.877711 25 C 7.358492 5.597904 5.332430 5.232013 5.566990 26 C 3.216635 2.511577 1.526219 2.538024 3.006116 27 C 3.580959 3.564151 2.532108 3.629929 3.685471 28 C 4.220062 4.699079 3.806070 4.780682 4.691500 29 C 4.542606 5.060205 4.349726 5.134363 5.134206 30 C 4.255353 4.381188 3.848757 4.428261 4.667727 31 C 3.599615 3.107412 2.563105 3.124958 3.631346 32 H 3.129123 4.455197 5.201349 6.626727 7.606001 33 H 1.080602 2.859968 3.521821 4.816886 5.830563 34 H 4.312293 2.637346 1.925018 2.510558 3.102110 35 H 4.890798 2.755436 2.167089 1.092521 2.155598 36 H 8.137341 5.728398 5.870717 4.953823 5.686784 37 H 8.555183 6.479424 6.781929 6.302898 7.068889 38 H 10.013900 8.261027 8.516897 8.265685 8.884562 39 H 8.574147 7.251029 6.928501 7.068251 7.214732 40 H 6.824596 5.132267 4.629206 4.609163 4.786232 41 H 3.866274 3.800725 2.722468 3.871718 3.835259 42 H 5.366261 6.104461 5.432530 6.186610 6.103302 43 H 4.921764 5.064278 4.697787 5.102223 5.381312 44 H 2.748692 1.090823 2.189078 2.815708 4.233320 45 H 3.312151 1.090551 2.180854 2.756622 4.192752 46 H 5.999142 4.214101 2.776118 2.167618 1.091814 47 H 6.795989 4.718348 3.511372 2.173252 1.092585 48 H 5.799671 4.243666 2.823004 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736591 6.614950 5.704188 0.000000 20 C 3.596192 2.537573 1.474788 4.229500 0.000000 21 C 4.717044 3.035909 2.503715 3.720472 1.399704 22 C 5.972913 4.412314 3.775664 2.453975 2.420679 23 C 6.317337 5.203704 4.268155 1.436046 2.793455 24 C 5.537446 4.938046 3.764285 2.455227 2.420246 25 C 4.154599 3.755561 2.486372 3.722111 1.399242 26 C 3.866636 6.242934 5.753667 10.278345 6.758721 27 C 4.884785 7.246042 6.565727 10.526865 7.380041 28 C 6.140778 8.539152 7.919684 11.864983 8.761950 29 C 6.585648 8.989617 8.556582 12.904609 9.549835 30 C 5.872361 8.207757 7.956099 12.711708 9.085133 31 C 4.525011 6.841368 6.597615 11.465439 7.750615 32 H 6.780043 7.966921 7.062572 8.829043 7.132833 33 H 5.700977 7.616076 7.188857 11.217094 8.037727 34 H 2.481463 4.224674 3.204921 7.087598 3.796201 35 H 2.119682 4.264085 4.328120 9.794127 5.699115 36 H 3.490837 1.079674 2.207518 6.609673 2.938112 37 H 4.822417 2.754810 2.728488 4.585927 2.160049 38 H 6.860747 5.079426 4.649799 2.673080 3.404079 39 H 6.179346 5.874708 4.633344 2.675293 3.403526 40 H 3.775078 4.020372 2.684436 4.596281 2.149502 41 H 4.907962 7.152624 6.297682 9.772823 6.925316 42 H 7.651335 10.057699 9.634829 13.924545 10.622265 43 H 6.514099 8.762507 8.651960 13.599480 9.855863 44 H 3.363592 5.099460 4.955987 9.799501 6.064735 45 H 2.570047 3.919289 3.501421 8.039280 4.420390 46 H 2.772225 4.812525 4.206987 8.592339 5.106165 47 H 2.698711 4.503865 4.416068 9.461374 5.608323 48 H 3.440161 5.718024 5.414201 10.252357 6.540115 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012313 9.052139 9.014324 7.922952 6.718142 27 C 8.692131 9.598373 9.362293 8.159025 7.080269 28 C 10.075362 10.982262 10.724403 9.501515 8.446430 29 C 10.825138 11.831692 11.701243 10.534211 9.397816 30 C 10.295002 11.401538 11.433212 10.360139 9.134961 31 C 8.937160 10.067616 10.158359 9.135162 7.878188 32 H 7.880235 8.311938 8.044994 7.305323 6.819412 33 H 9.037138 9.991921 10.050044 9.160604 8.115551 34 H 5.110723 5.994682 5.835187 4.726592 3.549397 35 H 6.792851 8.061732 8.388443 7.536658 6.163751 36 H 2.942338 4.260803 5.270693 5.277375 4.277873 37 H 1.084641 2.134103 3.386311 3.871410 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871540 3.392017 2.143660 1.083586 41 H 8.256289 9.047654 8.679528 7.423678 6.446619 42 H 11.903491 12.899094 12.741068 11.554628 10.439842 43 H 11.018188 12.176880 12.292373 11.266047 10.008243 44 H 7.000132 8.154190 8.478724 7.726791 6.501475 45 H 5.336863 6.428477 6.730389 6.030568 4.854795 46 H 6.465597 7.451415 7.320998 6.159095 4.928284 47 H 6.815422 7.970562 8.111142 7.135653 5.820585 48 H 7.845759 8.947503 8.940182 7.825661 6.543601 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721585 2.393541 1.384112 32 H 5.588981 5.528956 6.322426 7.096250 7.144147 33 H 3.023814 3.480649 3.855736 3.864073 3.446801 34 H 3.197693 3.607134 4.991970 5.875994 5.636104 35 H 2.754823 4.036847 4.995662 5.051039 4.095080 36 H 7.296098 8.320879 9.608737 10.028321 9.201675 37 H 8.305287 9.125378 10.493528 11.128354 10.474022 38 H 10.022483 10.613260 11.997747 12.816780 12.340947 39 H 8.154277 8.206780 9.497269 10.623196 10.590222 40 H 5.914950 6.162819 7.507652 8.508343 8.336482 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742123 3.978636 4.912117 4.969501 4.043584 45 H 3.460851 4.470143 5.690296 6.118081 5.425900 46 H 3.332979 3.680923 4.777398 5.484334 5.256271 47 H 4.013243 4.746116 5.673321 5.998699 5.435535 48 H 2.670720 3.206765 3.962156 4.280344 3.887628 31 32 33 34 35 31 C 0.000000 32 H 6.439374 0.000000 33 H 2.994050 4.160184 0.000000 34 H 4.436749 4.953813 4.880522 0.000000 35 H 2.819289 7.125999 4.743063 3.509940 0.000000 36 H 7.838002 8.775795 8.548786 5.263594 5.209432 37 H 9.094834 8.332735 9.211995 5.639266 6.803570 38 H 10.992835 9.053399 10.825954 7.014354 8.929201 39 H 9.440703 7.361178 9.436608 5.011228 8.075690 40 H 7.137069 6.476483 7.538157 2.776269 5.624060 41 H 3.366582 5.174921 4.046736 3.163918 4.519901 42 H 3.386850 7.860356 4.626236 6.928847 6.059033 43 H 2.134960 7.939564 3.984795 6.557969 4.567211 44 H 2.809864 5.157836 2.720554 3.624609 2.575044 45 H 4.109251 4.588653 3.807003 2.528593 3.066313 46 H 4.263266 7.366528 6.151116 2.671082 3.060888 47 H 4.439919 8.572602 6.761848 3.919015 2.516858 48 H 3.085720 7.837842 5.633255 3.762620 2.474324 36 37 38 39 40 36 H 0.000000 37 H 2.338282 0.000000 38 H 4.727931 2.459891 0.000000 39 H 6.287884 4.955361 4.299529 0.000000 40 H 4.742969 4.295670 4.955472 2.474565 0.000000 41 H 8.228335 8.801291 10.084815 7.368890 5.484666 42 H 11.092422 12.211494 13.888525 11.603282 9.530818 43 H 9.706864 11.113040 13.084246 11.548905 9.251681 44 H 5.989991 6.998928 8.950045 8.253435 6.083004 45 H 4.825379 5.436131 7.239970 6.608439 4.564018 46 H 5.823893 6.904135 8.479674 6.379489 4.038196 47 H 5.396318 7.008770 8.906557 7.545393 5.146811 48 H 6.716049 8.127196 9.938984 8.087283 5.699812 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460333 5.965958 4.524027 0.000000 45 H 4.538971 7.172952 6.080328 1.773376 0.000000 46 H 3.519535 6.445649 6.091343 4.761695 4.401845 47 H 4.914019 6.919820 6.017090 4.919058 4.847799 48 H 3.562751 5.182930 4.587417 4.429211 4.751762 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327631 0.0729495 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5800017779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5375510219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000254 -0.000160 0.000190 Rot= 1.000000 0.000006 0.000002 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 3095 1623. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3670 3572. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000000092 0.000000236 0.000000108 2 9 0.000000245 0.000000982 0.000000718 3 9 -0.000000303 0.000000860 0.000000014 4 8 -0.000000156 0.000000048 -0.000000050 5 7 0.000000512 -0.000000193 0.000000592 6 7 0.000000390 -0.000000298 0.000000339 7 7 0.000000782 -0.000000182 0.000000571 8 7 0.000000034 0.000000044 -0.000000408 9 7 -0.000000157 -0.000002093 -0.000001217 10 6 0.000000478 -0.000000512 0.000000561 11 6 0.000000324 0.000000131 0.000000634 12 6 0.000000409 0.000000275 0.000000581 13 6 0.000000032 0.000000217 0.000000302 14 6 -0.000000149 0.000000720 0.000000118 15 6 -0.000000397 0.000000653 -0.000000165 16 6 -0.000000350 0.000000286 -0.000000083 17 6 0.000000049 -0.000000133 -0.000000207 18 6 -0.000000227 -0.000000406 0.000000183 19 6 -0.000000074 -0.000001794 -0.000000892 20 6 -0.000000078 -0.000000624 -0.000000466 21 6 -0.000000038 -0.000000971 -0.000000465 22 6 -0.000000210 -0.000001207 -0.000000510 23 6 -0.000000012 -0.000001385 -0.000000863 24 6 -0.000000221 -0.000001136 -0.000001129 25 6 -0.000000255 -0.000000749 -0.000000690 26 6 0.000000072 0.000000569 0.000000067 27 6 -0.000000240 0.000000647 0.000000251 28 6 -0.000000138 0.000000908 0.000000260 29 6 -0.000000044 0.000001158 0.000000432 30 6 -0.000000046 0.000001254 0.000000791 31 6 -0.000000006 0.000000961 0.000000544 32 1 0.000000732 -0.000000827 0.000000423 33 1 0.000000548 0.000000347 0.000000826 34 1 -0.000000084 0.000000014 -0.000000294 35 1 -0.000000023 0.000000752 0.000000288 36 1 0.000000088 -0.000000222 -0.000000095 37 1 0.000000179 -0.000000863 -0.000000289 38 1 0.000000108 -0.000001532 -0.000000608 39 1 -0.000000350 -0.000001217 -0.000001009 40 1 -0.000000322 -0.000000557 -0.000000692 41 1 -0.000000235 0.000000365 -0.000000079 42 1 -0.000000109 0.000001374 0.000000492 43 1 0.000000069 0.000001444 0.000000832 44 1 0.000000312 0.000000333 0.000000659 45 1 0.000000334 -0.000000080 0.000000331 46 1 -0.000000527 0.000000577 -0.000000465 47 1 -0.000000516 0.000000841 -0.000000189 48 1 -0.000000523 0.000000985 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002093 RMS 0.000000615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000259 RMS 0.000000057 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 DE= -5.04D-08 DEPred=-5.05D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 2.02D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00026 0.00239 0.00365 0.00442 0.00514 Eigenvalues --- 0.00721 0.00821 0.00921 0.01137 0.01433 Eigenvalues --- 0.01472 0.01587 0.01779 0.01826 0.01897 Eigenvalues --- 0.01947 0.01991 0.02040 0.02051 0.02115 Eigenvalues --- 0.02135 0.02176 0.02248 0.02287 0.02363 Eigenvalues --- 0.02431 0.02536 0.02609 0.02742 0.02908 Eigenvalues --- 0.03288 0.03524 0.03700 0.04291 0.04402 Eigenvalues --- 0.04567 0.04866 0.05050 0.05156 0.05359 Eigenvalues --- 0.05467 0.05812 0.06342 0.06409 0.06811 Eigenvalues --- 0.07557 0.08114 0.08388 0.08807 0.10572 Eigenvalues --- 0.11654 0.12560 0.13097 0.13285 0.13580 Eigenvalues --- 0.13721 0.13898 0.14389 0.14542 0.14951 Eigenvalues --- 0.15195 0.15491 0.15659 0.15949 0.16075 Eigenvalues --- 0.16823 0.17656 0.17998 0.19027 0.19404 Eigenvalues --- 0.19691 0.20072 0.20277 0.21300 0.21621 Eigenvalues --- 0.21782 0.22374 0.22514 0.22979 0.23440 Eigenvalues --- 0.24009 0.24678 0.24977 0.25457 0.26554 Eigenvalues --- 0.26604 0.28281 0.28836 0.29373 0.29987 Eigenvalues --- 0.31521 0.31663 0.32262 0.32881 0.33178 Eigenvalues --- 0.33694 0.34199 0.34348 0.34394 0.34896 Eigenvalues --- 0.35207 0.35347 0.35455 0.35541 0.35592 Eigenvalues --- 0.35694 0.35791 0.35918 0.36150 0.36270 Eigenvalues --- 0.36808 0.37506 0.37694 0.38428 0.39373 Eigenvalues --- 0.40956 0.41184 0.41827 0.42681 0.43711 Eigenvalues --- 0.44798 0.44962 0.46295 0.46516 0.47298 Eigenvalues --- 0.47509 0.49299 0.50464 0.50735 0.52036 Eigenvalues --- 0.52062 0.52821 0.53247 0.53931 0.55651 Eigenvalues --- 0.59833 0.63685 1.26606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 240 239 238 237 236 RFO step: Lambda=-2.28577788D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.50457 0.00186 0.45014 0.02547 0.01797 Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55476 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61836 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92897 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A22 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.432078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989277 7.925944 6.668453 2 9 0 -2.028057 10.802612 2.837274 3 9 0 2.391035 9.503385 -0.018439 4 8 0 1.075313 8.397805 4.446915 5 7 0 1.120141 11.156045 5.091858 6 7 0 2.129754 10.893247 5.951691 7 7 0 2.734169 12.507204 4.485929 8 7 0 -0.506309 7.357933 6.483805 9 7 0 3.780766 4.283875 11.991846 10 6 0 3.069050 11.728007 5.548395 11 6 0 1.502076 12.113183 4.226205 12 6 0 -0.106730 10.393190 5.136842 13 6 0 -0.065837 9.168227 4.182016 14 6 0 -1.361366 8.310759 4.364317 15 6 0 -1.360444 7.093211 3.428868 16 6 0 -1.492525 7.854230 5.793684 17 6 0 -2.206013 7.240223 8.036236 18 6 0 -0.887193 7.011808 7.763662 19 6 0 2.993713 4.748816 11.278660 20 6 0 0.112508 6.436679 8.682807 21 6 0 -0.104897 6.412648 10.065316 22 6 0 0.834180 5.857669 10.919686 23 6 0 2.016731 5.323057 10.396627 24 6 0 2.249630 5.351282 9.017795 25 6 0 1.301591 5.905066 8.171584 26 6 0 0.050723 9.656788 2.740814 27 6 0 1.176465 9.341441 1.982412 28 6 0 1.295298 9.822036 0.688306 29 6 0 0.327034 10.619303 0.100333 30 6 0 -0.801638 10.940777 0.845913 31 6 0 -0.918371 10.458469 2.138010 32 1 0 4.028759 11.781400 6.042027 33 1 0 0.858217 12.485124 3.442108 34 1 0 0.938896 7.978444 5.313659 35 1 0 -2.220434 8.942542 4.126719 36 1 0 -2.753914 7.027426 8.941896 37 1 0 -1.006026 6.846972 10.484571 38 1 0 0.661398 5.844304 11.989705 39 1 0 3.167991 4.938837 8.615824 40 1 0 1.476341 5.924342 7.102355 41 1 0 1.956666 8.728667 2.413369 42 1 0 0.456200 10.978441 -0.913371 43 1 0 -1.590942 11.560764 0.437821 44 1 0 -0.943697 11.046086 4.885630 45 1 0 -0.221453 10.056411 6.167725 46 1 0 -0.473923 6.482386 3.610612 47 1 0 -2.250544 6.482269 3.596842 48 1 0 -1.354421 7.413675 2.384647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886420 0.000000 3 F 8.726432 5.419545 0.000000 4 O 4.656047 4.243224 4.784644 0.000000 5 N 5.459535 3.888344 5.519202 2.832993 0.000000 6 N 5.960127 5.195691 6.135344 3.098940 1.351923 7 N 7.649130 5.320009 5.424943 4.431759 2.190404 8 N 2.553793 5.242014 7.434833 2.780608 4.359875 9 N 9.350757 12.650792 13.168963 9.009433 10.095320 10 C 7.239720 5.846968 6.033100 4.034662 2.081781 11 C 6.608313 4.013548 5.061453 3.746315 1.345862 12 C 4.091725 3.024424 5.797199 2.419667 1.445401 13 C 4.033874 2.886148 4.877743 1.402122 2.487121 14 C 2.847318 2.997611 5.891640 2.439631 3.844846 15 C 3.720410 3.815147 5.636175 2.944706 5.042366 16 C 1.735117 4.209526 7.182098 2.950094 4.268555 17 C 1.718879 6.304878 9.546338 4.999033 5.921683 18 C 2.540450 6.319895 8.804308 4.095513 5.323780 19 C 8.194164 11.537921 12.271659 7.979231 9.101614 20 C 3.987054 7.603528 9.503055 4.766109 6.015202 21 C 4.706207 8.672653 10.838102 6.074551 6.981104 22 C 6.080260 9.897992 11.634330 6.957528 7.881506 23 C 6.762722 10.174952 11.228929 6.763092 7.935250 24 C 6.292411 9.285173 9.945526 5.617229 7.098169 25 C 4.975429 7.970406 9.011729 4.487550 6.090190 26 C 5.259636 2.375614 3.621336 2.354911 2.986441 27 C 6.427753 3.624193 2.346234 2.640919 3.600640 28 C 7.597033 4.077289 1.342262 4.025416 4.604512 29 C 7.835324 3.615370 2.349358 4.938395 5.082561 30 C 6.912088 2.342800 3.606434 4.791332 4.665578 31 C 5.588134 1.356026 4.063820 3.681325 3.656140 32 H 8.031798 6.921957 6.678379 4.766125 3.123132 33 H 6.782230 3.395181 4.818267 4.214611 2.134650 34 H 4.155570 4.786567 5.732838 0.972481 3.190484 35 H 2.843414 2.271462 6.225956 3.355773 4.121957 36 H 2.455864 7.214243 10.624899 6.061829 6.846648 37 H 4.433984 8.670224 11.353844 6.571936 7.222884 38 H 6.780588 10.751045 12.671860 7.974044 8.718104 39 H 7.115266 9.735215 9.797411 5.807199 7.434090 40 H 4.912883 7.366766 8.021965 3.651055 5.616021 41 H 6.573618 4.512091 2.588930 2.240884 3.710288 42 H 8.869786 4.502198 2.592351 5.981275 6.044430 43 H 7.347655 2.554063 4.505233 5.760734 5.401280 44 H 4.134990 2.330425 6.127827 3.358908 2.077028 45 H 3.528522 3.861676 6.737920 2.719148 2.041215 46 H 4.214411 4.655935 5.523082 2.601607 5.155406 47 H 3.473430 4.392244 6.613748 3.931059 5.953215 48 H 4.613694 3.484760 4.916315 3.335426 5.240017 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441894 6.403686 0.000000 9 N 9.104565 11.182902 7.626753 0.000000 10 C 1.319753 1.359458 5.723262 9.871156 0.000000 11 C 2.204433 1.319379 5.634072 11.260359 2.086133 12 C 2.432262 3.600479 3.344661 9.971330 3.469393 13 C 3.305762 4.368199 2.961319 9.982319 4.271648 14 C 4.623518 5.865010 2.476131 10.041738 5.719109 15 C 5.743378 6.869829 3.183121 10.375403 6.752344 16 C 4.730909 6.420696 1.301998 8.886633 5.989514 17 C 6.040596 8.046812 2.304972 7.760694 7.359066 18 C 5.239349 7.352359 1.379460 6.863599 6.542309 19 C 8.177840 10.315094 6.484466 1.159420 9.030545 20 C 5.602614 7.831869 2.463180 5.388917 6.823770 21 C 6.480073 8.736903 3.725845 4.831311 7.663522 22 C 7.191421 9.445608 4.870805 3.508379 8.264762 23 C 7.127219 9.330758 5.081007 2.595466 8.101613 24 C 6.334725 8.484092 4.247700 3.511227 7.305533 25 C 5.522293 7.695749 2.868436 4.834147 6.626589 26 C 4.020066 4.286161 4.427753 11.329740 4.613324 27 C 4.367154 4.326210 5.198900 11.513041 4.689756 28 C 5.435719 4.868513 6.550221 12.830386 5.513564 29 C 6.128885 5.347141 7.216627 13.909493 6.199133 30 C 5.887638 5.310870 6.686539 13.767519 6.141277 31 C 4.901455 4.801155 5.354348 12.542152 5.398331 32 H 2.098379 2.150395 6.350517 9.574692 1.080539 33 H 3.232474 2.146915 6.115712 12.202450 3.146021 34 H 3.212678 4.941438 1.960330 8.143970 4.318782 35 H 5.104891 6.114241 3.317387 10.935163 6.144804 36 H 6.909133 8.944421 3.347115 7.715654 8.216948 37 H 6.837577 9.055992 4.064103 5.635133 8.049633 38 H 8.006591 10.246818 5.828340 3.487893 9.050151 39 H 6.605341 8.632752 4.888560 3.493135 7.450620 40 H 5.142081 7.194574 2.523626 5.648772 6.215629 41 H 4.151516 4.379196 4.951121 10.715910 4.479043 42 H 7.066620 6.056294 8.291725 14.913570 7.010225 43 H 6.685202 5.999126 7.442724 14.673236 6.918198 44 H 3.256678 3.977603 4.043259 10.887899 4.123883 45 H 2.505023 4.191721 2.731819 9.124709 3.742354 46 H 5.631650 6.881603 3.003809 9.653026 6.619985 47 H 6.647485 7.870050 3.484781 10.568147 7.721684 48 H 6.080354 6.861195 4.186346 11.334199 6.941892 11 12 13 14 15 11 C 0.000000 12 C 2.525053 0.000000 13 C 3.336625 1.553673 0.000000 14 C 4.762017 2.550966 1.564251 0.000000 15 C 5.833515 3.921586 2.559088 1.535412 0.000000 16 C 5.437215 2.966174 2.521805 1.506224 2.487760 17 C 7.211935 4.770186 4.811712 3.916946 4.686624 18 C 6.651785 4.352362 4.260629 3.669831 4.361311 19 C 10.305145 8.899081 8.902494 8.914162 9.277613 20 C 7.349483 5.317510 5.267854 4.932933 5.495861 21 C 8.317072 6.335185 6.496765 6.138642 6.788372 22 C 9.185871 7.409288 7.560821 7.335593 7.902865 23 C 9.189385 7.607935 7.598935 7.531710 7.942822 24 C 8.321147 6.784914 6.581429 6.591862 6.877721 25 C 7.358459 5.597882 5.332422 5.232014 5.566998 26 C 3.216627 2.511580 1.526218 2.538022 3.006117 27 C 3.580948 3.564154 2.532109 3.629926 3.685469 28 C 4.220053 4.699083 3.806070 4.780678 4.691496 29 C 4.542601 5.060208 4.349725 5.134358 5.134204 30 C 4.255350 4.381189 3.848755 4.428257 4.667728 31 C 3.599611 3.107413 2.563103 3.124955 3.631351 32 H 3.129124 4.455194 5.201348 6.626726 7.605999 33 H 1.080603 2.859971 3.521810 4.816881 5.830554 34 H 4.312284 2.637346 1.925016 2.510555 3.102103 35 H 4.890802 2.755445 2.167090 1.092520 2.155598 36 H 8.137329 5.728384 5.870711 4.953823 5.686788 37 H 8.555157 6.479398 6.781916 6.302892 7.068888 38 H 10.013866 8.260999 8.516885 8.265682 8.884567 39 H 8.574104 7.251005 6.928494 7.068255 7.214746 40 H 6.824563 5.132247 4.629199 4.609166 4.786241 41 H 3.866261 3.800730 2.722470 3.871715 3.835254 42 H 5.366259 6.104465 5.432529 6.186604 6.103299 43 H 4.921766 5.064279 4.697784 5.102217 5.381313 44 H 2.748699 1.090822 2.189078 2.815711 4.233326 45 H 3.312154 1.090551 2.180855 2.756625 4.192755 46 H 5.999117 4.214095 2.776109 2.167620 1.091814 47 H 6.795988 4.718352 3.511374 2.173254 1.092586 48 H 5.799681 4.243681 2.823020 2.173455 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736595 6.614951 5.704189 0.000000 20 C 3.596194 2.537573 1.474788 4.229501 0.000000 21 C 4.717044 3.035907 2.503715 3.720474 1.399704 22 C 5.972914 4.412314 3.775665 2.453977 2.420680 23 C 6.317341 5.203704 4.268156 1.436047 2.793457 24 C 5.537451 4.938048 3.764286 2.455227 2.420247 25 C 4.154603 3.755562 2.486373 3.722112 1.399242 26 C 3.866633 6.242928 5.753661 10.278337 6.758713 27 C 4.884782 7.246038 6.565723 10.526862 7.380036 28 C 6.140774 8.539147 7.919679 11.864982 8.761945 29 C 6.585641 8.989609 8.556575 12.904604 9.549828 30 C 5.872353 8.207747 7.956090 12.711699 9.085123 31 C 4.525004 6.841359 6.597606 11.465427 7.750604 32 H 6.780038 7.966903 7.062551 8.828980 7.132797 33 H 5.700972 7.616069 7.188844 11.217057 8.037705 34 H 2.481464 4.224672 3.204918 7.087595 3.796197 35 H 2.119681 4.264085 4.328120 9.794127 5.699114 36 H 3.490837 1.079674 2.207516 6.609671 2.938109 37 H 4.822413 2.754806 2.728486 4.585930 2.160049 38 H 6.860748 5.079424 4.649799 2.673083 3.404080 39 H 6.179353 5.874711 4.633347 2.675291 3.403527 40 H 3.775083 4.020374 2.684436 4.596282 2.149502 41 H 4.907962 7.152622 6.297680 9.772823 6.925314 42 H 7.651328 10.057690 9.634822 13.924541 10.622258 43 H 6.514089 8.762494 8.651949 13.599467 9.855850 44 H 3.363587 5.099447 4.955972 9.799472 6.064714 45 H 2.570045 3.919277 3.501405 8.039249 4.420365 46 H 2.772239 4.812547 4.207007 8.592365 5.106187 47 H 2.698701 4.503854 4.416054 9.461365 5.608309 48 H 3.440160 5.718021 5.414204 10.252376 6.540124 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407962 1.399224 0.000000 24 C 2.787040 2.424277 1.398649 0.000000 25 C 2.412896 2.787971 2.408522 1.386192 0.000000 26 C 8.012303 9.052130 9.014316 7.922946 6.718136 27 C 8.692125 9.598369 9.362289 8.159023 7.080266 28 C 10.075355 10.982257 10.724401 9.501515 8.446428 29 C 10.825128 11.831684 11.701238 10.534208 9.397812 30 C 10.294988 11.401525 11.433202 10.360132 9.134955 31 C 8.937146 10.067602 10.158348 9.135153 7.878180 32 H 7.880195 8.311888 8.044936 7.305266 6.819366 33 H 9.037114 9.991892 10.050010 9.160569 8.115521 34 H 5.110720 5.994680 5.835184 4.726587 3.549391 35 H 6.792848 8.061731 8.388443 7.536660 6.163752 36 H 2.942332 4.260798 5.270690 5.277374 4.277872 37 H 1.084641 2.134104 3.386312 3.871410 3.400322 38 H 2.147905 1.083961 2.155579 3.405554 3.871897 39 H 3.871039 3.405688 2.155061 1.084010 2.148115 40 H 3.393802 3.871541 3.392019 2.143661 1.083586 41 H 8.256287 9.047653 8.679527 7.423678 6.446617 42 H 11.903481 12.899086 12.741063 11.554625 10.439838 43 H 11.018171 12.176863 12.292360 11.266038 10.008234 44 H 7.000106 8.154161 8.478696 7.726766 6.501453 45 H 5.336835 6.428447 6.730358 6.030538 4.854768 46 H 6.465620 7.451440 7.321024 6.159120 4.928307 47 H 6.815409 7.970551 8.111133 7.135645 5.820574 48 H 7.845766 8.947515 8.940200 7.825682 6.543618 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823990 2.428310 1.385237 0.000000 30 C 2.442497 2.786108 2.381924 1.390372 0.000000 31 C 1.394707 2.379139 2.721585 2.393540 1.384111 32 H 5.588985 5.528965 6.322440 7.096264 7.144157 33 H 3.023796 3.480624 3.855711 3.864053 3.446789 34 H 3.197691 3.607132 4.991968 5.875992 5.636100 35 H 2.754820 4.036842 4.995655 5.051030 4.095072 36 H 7.296092 8.320875 9.608731 10.028312 9.201665 37 H 8.305273 9.125368 10.493518 11.128339 10.474003 38 H 10.022472 10.613254 11.997741 12.816769 12.340932 39 H 8.154273 8.206780 9.497271 10.623197 10.590219 40 H 5.914946 6.162816 7.507651 8.508341 8.336478 41 H 2.145052 1.081632 2.146790 3.402990 3.867633 42 H 3.906948 3.403544 2.146329 1.083171 2.163020 43 H 3.409394 3.869070 3.378801 2.163072 1.083478 44 H 2.742126 3.978639 4.912120 4.969503 4.043585 45 H 3.460853 4.470146 5.690299 6.118082 5.425901 46 H 3.332961 3.680898 4.777371 5.484311 5.256254 47 H 4.013252 4.746118 5.673325 5.998711 5.435553 48 H 2.670738 3.206783 3.962169 4.280354 3.887637 31 32 33 34 35 31 C 0.000000 32 H 6.439378 0.000000 33 H 2.994039 4.160185 0.000000 34 H 4.436746 4.953811 4.880510 0.000000 35 H 2.819284 7.126004 4.743066 3.509940 0.000000 36 H 7.837993 8.775772 8.548779 5.263591 5.209433 37 H 9.094815 8.332697 9.211973 5.639262 6.803564 38 H 10.992819 9.053348 10.825924 7.014353 8.929198 39 H 9.440697 7.361115 9.436569 5.011224 8.075694 40 H 7.137063 6.476439 7.538126 2.776259 5.624062 41 H 3.366583 5.174930 4.046710 3.163917 4.519897 42 H 3.386849 7.860374 4.626220 6.928844 6.059023 43 H 2.134959 7.939575 3.984792 6.557964 4.567200 44 H 2.809866 5.157835 2.720566 3.624609 2.575054 45 H 4.109251 4.588648 3.807010 2.528594 3.066323 46 H 4.263253 7.366510 6.151086 2.671071 3.060887 47 H 4.439937 8.572594 6.761850 3.918996 2.516867 48 H 3.085732 7.837862 5.633258 3.762630 2.474314 36 37 38 39 40 36 H 0.000000 37 H 2.338274 0.000000 38 H 4.727925 2.459893 0.000000 39 H 6.287884 4.955362 4.299529 0.000000 40 H 4.742970 4.295669 4.955474 2.474568 0.000000 41 H 8.228332 8.801285 10.084814 7.368891 5.484664 42 H 11.092413 12.211479 13.888514 11.603283 9.530817 43 H 9.706851 11.113017 13.084226 11.548900 9.251675 44 H 5.989976 6.998899 8.950014 8.253412 6.082985 45 H 4.825364 5.436103 7.239939 6.608410 4.563993 46 H 5.823918 6.904156 8.479699 6.379516 4.038219 47 H 5.396312 7.008755 8.906545 7.545388 5.146802 48 H 6.716047 8.127195 9.938993 8.087311 5.699833 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950665 2.521033 0.000000 44 H 4.460337 5.965961 4.524027 0.000000 45 H 4.538975 7.172954 6.080327 1.773375 0.000000 46 H 3.519507 6.445624 6.091327 4.761692 4.401843 47 H 4.914013 6.919830 6.017109 4.919070 4.847798 48 H 3.562769 5.182936 4.587420 4.429224 4.751774 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773574 1.771996 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327631 0.0729498 0.0654671 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5812707929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5388199989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000007 -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 6.66D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3095 1623. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2367 2248. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000000435 0.000000413 0.000000380 2 9 0.000000003 0.000000974 0.000000784 3 9 0.000000083 0.000000823 0.000000028 4 8 0.000000043 0.000000171 -0.000000323 5 7 0.000000452 0.000001401 -0.000000352 6 7 0.000001731 -0.000001052 0.000000790 7 7 -0.000000032 -0.000000702 0.000000865 8 7 -0.000000859 0.000000334 -0.000000236 9 7 -0.000000994 -0.000001723 -0.000001764 10 6 0.000000913 -0.000000385 0.000000584 11 6 0.000000229 -0.000000132 0.000000851 12 6 -0.000000264 -0.000000158 -0.000000358 13 6 0.000000111 0.000000055 0.000000015 14 6 -0.000000471 0.000000013 -0.000000426 15 6 -0.000000538 0.000001143 -0.000000014 16 6 0.000000868 -0.000000756 0.000000991 17 6 -0.000000145 -0.000000254 0.000000041 18 6 -0.000000018 0.000000094 -0.000000668 19 6 0.000000303 -0.000001792 -0.000000710 20 6 0.000000163 -0.000000624 -0.000000228 21 6 0.000000810 -0.000001262 -0.000000360 22 6 -0.000000243 -0.000001016 -0.000001195 23 6 -0.000000083 -0.000001576 -0.000001133 24 6 -0.000001195 -0.000000759 -0.000001022 25 6 0.000000281 -0.000000974 0.000000134 26 6 0.000000170 0.000000683 0.000000619 27 6 -0.000000021 0.000000504 -0.000000029 28 6 -0.000000703 0.000000993 0.000000281 29 6 -0.000000126 0.000001043 0.000000501 30 6 0.000000399 0.000001085 0.000000014 31 6 -0.000000399 0.000001085 0.000000890 32 1 0.000000397 -0.000000641 0.000000454 33 1 0.000000670 0.000000239 0.000001104 34 1 -0.000000093 -0.000000181 0.000000387 35 1 -0.000000066 0.000001041 0.000000339 36 1 -0.000000222 -0.000000313 -0.000000161 37 1 0.000000038 -0.000001024 -0.000000101 38 1 0.000000073 -0.000001561 -0.000000648 39 1 -0.000000417 -0.000001210 -0.000001168 40 1 -0.000000266 -0.000000682 -0.000000685 41 1 -0.000000416 0.000000582 -0.000000182 42 1 -0.000000128 0.000001472 0.000000560 43 1 0.000000133 0.000001608 0.000000732 44 1 0.000000211 0.000000435 0.000000631 45 1 0.000000427 -0.000000086 0.000000381 46 1 -0.000000475 0.000000469 -0.000000208 47 1 -0.000000454 0.000001004 -0.000000111 48 1 -0.000000312 0.000001196 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001331 RMS 0.000000259 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= 1.77D-10 DEPred=-1.43D-11 R=-1.24D+01 Trust test=-1.24D+01 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00146 0.00301 0.00439 0.00575 0.00671 Eigenvalues --- 0.00796 0.00858 0.00987 0.01211 0.01525 Eigenvalues --- 0.01582 0.01665 0.01766 0.01883 0.01934 Eigenvalues --- 0.02020 0.02025 0.02043 0.02060 0.02137 Eigenvalues --- 0.02168 0.02178 0.02340 0.02357 0.02399 Eigenvalues --- 0.02474 0.02523 0.02679 0.02739 0.02949 Eigenvalues --- 0.03442 0.03654 0.03954 0.04393 0.04402 Eigenvalues --- 0.04762 0.04873 0.05004 0.05176 0.05357 Eigenvalues --- 0.05467 0.05919 0.06299 0.06694 0.06805 Eigenvalues --- 0.07630 0.08056 0.08410 0.08795 0.10736 Eigenvalues --- 0.11496 0.12602 0.12972 0.13313 0.13597 Eigenvalues --- 0.13981 0.14184 0.14461 0.14794 0.14866 Eigenvalues --- 0.15193 0.15482 0.15708 0.16049 0.16130 Eigenvalues --- 0.16698 0.17235 0.17957 0.19247 0.19366 Eigenvalues --- 0.19650 0.20153 0.20604 0.21162 0.21666 Eigenvalues --- 0.22135 0.22352 0.22656 0.23206 0.23361 Eigenvalues --- 0.23671 0.24081 0.25086 0.25696 0.26775 Eigenvalues --- 0.27943 0.28311 0.29190 0.29842 0.30234 Eigenvalues --- 0.31658 0.31951 0.32563 0.33275 0.33409 Eigenvalues --- 0.33892 0.34263 0.34458 0.34802 0.35032 Eigenvalues --- 0.35360 0.35416 0.35469 0.35592 0.35637 Eigenvalues --- 0.35780 0.35957 0.36075 0.36313 0.36895 Eigenvalues --- 0.37075 0.37374 0.38281 0.39386 0.40022 Eigenvalues --- 0.40717 0.42055 0.42683 0.43258 0.44293 Eigenvalues --- 0.44493 0.45431 0.46244 0.46755 0.47881 Eigenvalues --- 0.48244 0.49291 0.49685 0.50469 0.51225 Eigenvalues --- 0.52379 0.52472 0.52908 0.54318 0.55936 Eigenvalues --- 0.59163 0.64745 1.26959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 241 240 239 238 237 RFO step: Lambda=-3.37347384D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10470 0.57745 0.00151 0.29594 0.02039 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 3.27890 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55476 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.056480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989272 7.925945 6.668462 2 9 0 -2.028060 10.802602 2.837259 3 9 0 2.391053 9.503378 -0.018427 4 8 0 1.075315 8.397812 4.446924 5 7 0 1.120136 11.156062 5.091846 6 7 0 2.129758 10.893266 5.951673 7 7 0 2.734151 12.507233 4.485912 8 7 0 -0.506303 7.357943 6.483816 9 7 0 3.780755 4.283842 11.991845 10 6 0 3.069045 11.728035 5.548374 11 6 0 1.502060 12.113205 4.226195 12 6 0 -0.106732 10.393202 5.136835 13 6 0 -0.065835 9.168232 4.182019 14 6 0 -1.361364 8.310766 4.364327 15 6 0 -1.360448 7.093219 3.428878 16 6 0 -1.492519 7.854236 5.793695 17 6 0 -2.206011 7.240221 8.036244 18 6 0 -0.887189 7.011811 7.763672 19 6 0 2.993708 4.748788 11.278657 20 6 0 0.112510 6.436676 8.682813 21 6 0 -0.104892 6.412641 10.065322 22 6 0 0.834183 5.857655 10.919688 23 6 0 2.016729 5.323036 10.396625 24 6 0 2.249625 5.351263 9.017792 25 6 0 1.301588 5.905057 8.171586 26 6 0 0.050726 9.656786 2.740814 27 6 0 1.176471 9.341438 1.982418 28 6 0 1.295309 9.822028 0.688310 29 6 0 0.327045 10.619288 0.100329 30 6 0 -0.801631 10.940762 0.845902 31 6 0 -0.918370 10.458460 2.138002 32 1 0 4.028755 11.781436 6.042003 33 1 0 0.858194 12.485144 3.442104 34 1 0 0.938901 7.978461 5.313674 35 1 0 -2.220431 8.942552 4.126733 36 1 0 -2.753915 7.027416 8.941900 37 1 0 -1.006019 6.846965 10.484581 38 1 0 0.661403 5.844285 11.989707 39 1 0 3.167981 4.938812 8.615817 40 1 0 1.476335 5.924332 7.102357 41 1 0 1.956673 8.728670 2.413381 42 1 0 0.456214 10.978425 -0.913375 43 1 0 -1.590934 11.560747 0.437803 44 1 0 -0.943701 11.046092 4.885617 45 1 0 -0.221454 10.056430 6.167720 46 1 0 -0.473933 6.482387 3.610625 47 1 0 -2.250553 6.482284 3.596848 48 1 0 -1.354418 7.413684 2.384656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886431 0.000000 3 F 8.726436 5.419547 0.000000 4 O 4.656046 4.243227 4.784642 0.000000 5 N 5.459543 3.888346 5.519192 2.832998 0.000000 6 N 5.960139 5.195695 6.135321 3.098937 1.351925 7 N 7.649137 5.320007 5.424936 4.431771 2.190402 8 N 2.553792 5.242023 7.434833 2.780607 4.359885 9 N 9.350753 12.650810 13.168959 9.009439 10.095359 10 C 7.239730 5.846969 6.033079 4.034667 2.081782 11 C 6.608319 4.013548 5.061454 3.746328 1.345861 12 C 4.091733 3.024427 5.797192 2.419668 1.445402 13 C 4.033877 2.886152 4.877742 1.402122 2.487123 14 C 2.847317 2.997610 5.891646 2.439632 3.844846 15 C 3.720404 3.815133 5.636181 2.944711 5.042366 16 C 1.735117 4.209534 7.182100 2.950092 4.268561 17 C 1.718878 6.304893 9.546340 4.999034 5.921702 18 C 2.540448 6.319907 8.804308 4.095514 5.323798 19 C 8.194161 11.537938 12.271652 7.979235 9.101651 20 C 3.987052 7.603542 9.503052 4.766110 6.015227 21 C 4.706208 8.672671 10.838099 6.074553 6.981132 22 C 6.080259 9.898010 11.634324 6.957530 7.881537 23 C 6.762719 10.174968 11.228922 6.763095 7.935285 24 C 6.292406 9.285186 9.945518 5.617233 7.098203 25 C 4.975425 7.970417 9.011724 4.487554 6.090220 26 C 5.259641 2.375615 3.621336 2.354912 2.986439 27 C 6.427756 3.624193 2.346234 2.640919 3.600636 28 C 7.597038 4.077290 1.342263 4.025415 4.604505 29 C 7.835332 3.615372 2.349358 4.938396 5.082555 30 C 6.912098 2.342801 3.606434 4.791333 4.665574 31 C 5.588143 1.356026 4.063822 3.681327 3.656138 32 H 8.031810 6.921958 6.678355 4.766130 3.123132 33 H 6.782233 3.395179 4.818283 4.214628 2.134648 34 H 4.155569 4.786571 5.732837 0.972481 3.190486 35 H 2.843412 2.271462 6.225967 3.355773 4.121949 36 H 2.455863 7.214259 10.624902 6.061832 6.846671 37 H 4.433988 8.670246 11.353845 6.571939 7.222911 38 H 6.780588 10.751066 12.671856 7.974045 8.718136 39 H 7.115260 9.735225 9.797400 5.807203 7.434126 40 H 4.912878 7.366774 8.021960 3.651061 5.616051 41 H 6.573618 4.512091 2.588928 2.240882 3.710283 42 H 8.869796 4.502199 2.592353 5.981275 6.044422 43 H 7.347670 2.554066 4.505233 5.760737 5.401276 44 H 4.134999 2.330427 6.127822 3.358909 2.077029 45 H 3.528530 3.861679 6.737914 2.719148 2.041216 46 H 4.214399 4.655928 5.523092 2.601618 5.155415 47 H 3.473424 4.392224 6.613754 3.931066 5.953215 48 H 4.613692 3.484739 4.916318 3.335425 5.240008 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441904 6.403698 0.000000 9 N 9.104612 11.182958 7.626752 0.000000 10 C 1.319753 1.359458 5.723275 9.871214 0.000000 11 C 2.204435 1.319378 5.634083 11.260404 2.086134 12 C 2.432265 3.600478 3.344669 9.971359 3.469395 13 C 3.305760 4.368203 2.961323 9.982329 4.271650 14 C 4.623517 5.865012 2.476133 10.041740 5.719110 15 C 5.743378 6.869833 3.183126 10.375402 6.752347 16 C 4.730915 6.420702 1.301997 8.886630 5.989521 17 C 6.040619 8.046830 2.304972 7.760690 7.359089 18 C 5.239370 7.352378 1.379460 6.863597 6.542331 19 C 8.177883 10.315145 6.484463 1.159420 9.030599 20 C 5.602643 7.831898 2.463179 5.388915 6.823803 21 C 6.480106 8.736935 3.725843 4.831307 7.663557 22 C 7.191458 9.445646 4.870803 3.508375 8.264804 23 C 7.127260 9.330803 5.081005 2.595465 8.101661 24 C 6.334766 8.484138 4.247698 3.511230 7.305583 25 C 5.522328 7.695788 2.868435 4.834147 6.626630 26 C 4.020059 4.286162 4.427757 11.329749 4.613319 27 C 4.367140 4.326211 5.198901 11.513045 4.689747 28 C 5.435702 4.868509 6.550223 12.830388 5.513549 29 C 6.128872 5.347133 7.216630 13.909498 6.199119 30 C 5.887630 5.310862 6.686545 13.767530 6.141268 31 C 4.901451 4.801152 5.354354 12.542165 5.398327 32 H 2.098379 2.150395 6.350531 9.574761 1.080539 33 H 3.232474 2.146914 6.115722 12.202491 3.146021 34 H 3.212674 4.941446 1.960329 8.143974 4.318785 35 H 5.104884 6.114233 3.317388 10.935163 6.144798 36 H 6.909162 8.944445 3.347115 7.715651 8.216977 37 H 6.837609 9.056021 4.064103 5.635127 8.049667 38 H 8.006630 10.246857 5.828338 3.487885 9.050194 39 H 6.605383 8.632804 4.888557 3.493142 7.450674 40 H 5.142114 7.194613 2.523626 5.648774 6.215670 41 H 4.151499 4.379200 4.951120 10.715911 4.479034 42 H 7.066604 6.056282 8.291729 14.913575 7.010207 43 H 6.685196 5.999115 7.442732 14.673250 6.918187 44 H 3.256683 3.977599 4.043267 10.887929 4.123885 45 H 2.505029 4.191720 2.731829 9.124740 3.742357 46 H 5.631657 6.881619 3.003810 9.653021 6.619998 47 H 6.647488 7.870052 3.484791 10.568150 7.721689 48 H 6.080344 6.861189 4.186349 11.334195 6.941884 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336632 1.553672 0.000000 14 C 4.762019 2.550963 1.564251 0.000000 15 C 5.833517 3.921582 2.559087 1.535410 0.000000 16 C 5.437221 2.966179 2.521807 1.506225 2.487760 17 C 7.211951 4.770203 4.811719 3.916947 4.686620 18 C 6.651802 4.352377 4.260635 3.669832 4.361311 19 C 10.305187 8.899107 8.902503 8.914163 9.277611 20 C 7.349509 5.317530 5.267861 4.932935 5.495861 21 C 8.317099 6.335207 6.496773 6.138644 6.788372 22 C 9.185903 7.409311 7.560829 7.335594 7.902864 23 C 9.189422 7.607960 7.598943 7.531710 7.942819 24 C 8.321185 6.784939 6.581437 6.591862 6.877718 25 C 7.358492 5.597904 5.332430 5.232014 5.566997 26 C 3.216632 2.511577 1.526219 2.538023 3.006114 27 C 3.580954 3.564150 2.532108 3.629929 3.685471 28 C 4.220056 4.699078 3.806069 4.780682 4.691498 29 C 4.542600 5.060205 4.349725 5.134363 5.134203 30 C 4.255348 4.381188 3.848757 4.428260 4.667721 31 C 3.599612 3.107412 2.563105 3.124957 3.631342 32 H 3.129124 4.455197 5.201350 6.626729 7.606005 33 H 1.080602 2.859968 3.521819 4.816883 5.830557 34 H 4.312292 2.637346 1.925018 2.510559 3.102115 35 H 4.890795 2.755434 2.167089 1.092521 2.155598 36 H 8.137349 5.728404 5.870719 4.953823 5.686782 37 H 8.555182 6.479421 6.781926 6.302895 7.068890 38 H 10.013899 8.261024 8.516894 8.265684 8.884566 39 H 8.574146 7.251029 6.928501 7.068254 7.214741 40 H 6.824596 5.132268 4.629206 4.609166 4.786239 41 H 3.866270 3.800724 2.722468 3.871718 3.835261 42 H 5.366256 6.104461 5.432529 6.186610 6.103298 43 H 4.921761 5.064278 4.697787 5.102222 5.381306 44 H 2.748693 1.090823 2.189077 2.815706 4.233317 45 H 3.312151 1.090551 2.180854 2.756622 4.192754 46 H 5.999131 4.214098 2.776112 2.167618 1.091814 47 H 6.795988 4.718348 3.511372 2.173252 1.092585 48 H 5.799674 4.243670 2.823012 2.173453 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226412 1.365928 0.000000 19 C 7.736591 6.614949 5.704188 0.000000 20 C 3.596192 2.537573 1.474788 4.229500 0.000000 21 C 4.717044 3.035909 2.503715 3.720472 1.399704 22 C 5.972912 4.412314 3.775664 2.453975 2.420678 23 C 6.317338 5.203703 4.268155 1.436047 2.793455 24 C 5.537447 4.938045 3.764285 2.455228 2.420246 25 C 4.154600 3.755560 2.486372 3.722112 1.399242 26 C 3.866636 6.242935 5.753666 10.278344 6.758719 27 C 4.884784 7.246041 6.565725 10.526863 7.380038 28 C 6.140777 8.539152 7.919682 11.864981 8.761946 29 C 6.585647 8.989618 8.556581 12.904607 9.549833 30 C 5.872361 8.207759 7.956098 12.711707 9.085131 31 C 4.525010 6.841370 6.597614 11.465438 7.750614 32 H 6.780046 7.966928 7.062575 8.829043 7.132834 33 H 5.700977 7.616081 7.188858 11.217093 8.037726 34 H 2.481462 4.224673 3.204919 7.087598 3.796198 35 H 2.119682 4.264085 4.328119 9.794127 5.699114 36 H 3.490837 1.079674 2.207517 6.609671 2.938111 37 H 4.822415 2.754811 2.728487 4.585927 2.160049 38 H 6.860746 5.079426 4.649799 2.673079 3.404079 39 H 6.179347 5.874707 4.633345 2.675294 3.403526 40 H 3.775079 4.020371 2.684436 4.596282 2.149502 41 H 4.907961 7.152622 6.297679 9.772820 6.925312 42 H 7.651334 10.057699 9.634827 13.924543 10.622262 43 H 6.514099 8.762510 8.651960 13.599479 9.855862 44 H 3.363592 5.099464 4.955988 9.799500 6.064734 45 H 2.570050 3.919296 3.501424 8.039279 4.420390 46 H 2.772234 4.812537 4.207002 8.592358 5.106182 47 H 2.698704 4.503853 4.416059 9.461367 5.608314 48 H 3.440160 5.718020 5.414205 10.252372 6.540123 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012310 9.052137 9.014322 7.922950 6.718141 27 C 8.692128 9.598370 9.362290 8.159023 7.080267 28 C 10.075358 10.982258 10.724400 9.501512 8.446427 29 C 10.825135 11.831689 11.701240 10.534209 9.397814 30 C 10.295000 11.401536 11.433210 10.360137 9.134960 31 C 8.937158 10.067614 10.158358 9.135161 7.878187 32 H 7.880235 8.311937 8.044993 7.305324 6.819413 33 H 9.037137 9.991919 10.050042 9.160603 8.115550 34 H 5.110720 5.994679 5.835185 4.726591 3.549396 35 H 6.792849 8.061730 8.388442 7.536658 6.163752 36 H 2.942338 4.260802 5.270691 5.277373 4.277871 37 H 1.084641 2.134103 3.386311 3.871410 3.400322 38 H 2.147904 1.083961 2.155578 3.405554 3.871896 39 H 3.871038 3.405688 2.155061 1.084010 2.148114 40 H 3.393801 3.871540 3.392018 2.143660 1.083586 41 H 8.256285 9.047650 8.679524 7.423675 6.446616 42 H 11.903488 12.899090 12.741065 11.554625 10.439839 43 H 11.018186 12.176878 12.292371 11.266046 10.008242 44 H 7.000130 8.154187 8.478722 7.726790 6.501474 45 H 5.336861 6.428474 6.730387 6.030567 4.854795 46 H 6.465614 7.451433 7.321016 6.159112 4.928301 47 H 6.815414 7.970554 8.111135 7.135646 5.820578 48 H 7.845765 8.947512 8.940195 7.825676 6.543614 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384112 32 H 5.588981 5.528955 6.322424 7.096248 7.144146 33 H 3.023809 3.480642 3.855728 3.864065 3.446795 34 H 3.197693 3.607134 4.991969 5.875994 5.636103 35 H 2.754824 4.036849 4.995664 5.051041 4.095081 36 H 7.296099 8.320879 9.608737 10.028322 9.201677 37 H 8.305283 9.125373 10.493523 11.128350 10.474019 38 H 10.022480 10.613256 11.997743 12.816776 12.340945 39 H 8.154276 8.206778 9.497266 10.623195 10.590221 40 H 5.914950 6.162816 7.507650 8.508342 8.336481 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742123 3.978636 4.912116 4.969501 4.043584 45 H 3.460850 4.470142 5.690295 6.118080 5.425900 46 H 3.332963 3.680905 4.777378 5.484313 5.256252 47 H 4.013246 4.746119 5.673326 5.998705 5.435541 48 H 2.670727 3.206779 3.962166 4.280346 3.887623 31 32 33 34 35 31 C 0.000000 32 H 6.439373 0.000000 33 H 2.994045 4.160185 0.000000 34 H 4.436749 4.953815 4.880520 0.000000 35 H 2.819289 7.125999 4.743059 3.509940 0.000000 36 H 7.838004 8.775804 8.548794 5.263592 5.209432 37 H 9.094831 8.332734 9.211994 5.639262 6.803566 38 H 10.992833 9.053397 10.825952 7.014351 8.929198 39 H 9.440702 7.361179 9.436607 5.011229 8.075692 40 H 7.137068 6.476485 7.538156 2.776269 5.624062 41 H 3.366583 5.174920 4.046730 3.163917 4.519902 42 H 3.386850 7.860354 4.626228 6.928846 6.059035 43 H 2.134960 7.939563 3.984791 6.557968 4.567211 44 H 2.809865 5.157837 2.720556 3.624608 2.575039 45 H 4.109251 4.588653 3.807004 2.528592 3.066311 46 H 4.263250 7.366526 6.151101 2.671088 3.060888 47 H 4.439924 8.572602 6.761847 3.919012 2.516864 48 H 3.085715 7.837856 5.633254 3.762636 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338283 0.000000 38 H 4.727930 2.459892 0.000000 39 H 6.287882 4.955362 4.299529 0.000000 40 H 4.742967 4.295669 4.955473 2.474566 0.000000 41 H 8.228333 8.801285 10.084811 7.368887 5.484663 42 H 11.092423 12.211490 13.888521 11.603280 9.530816 43 H 9.706867 11.113037 13.084243 11.548905 9.251680 44 H 5.989997 6.998925 8.950042 8.253435 6.083004 45 H 4.825387 5.436128 7.239967 6.608439 4.564019 46 H 5.823905 6.904151 8.479691 6.379507 4.038213 47 H 5.396306 7.008760 8.906548 7.545387 5.146805 48 H 6.716043 8.127197 9.938991 8.087302 5.699828 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460332 5.965958 4.524028 0.000000 45 H 4.538970 7.172951 6.080328 1.773376 0.000000 46 H 3.519520 6.445627 6.091324 4.761690 4.401848 47 H 4.914020 6.919826 6.017096 4.919058 4.847798 48 H 3.562771 5.182931 4.587407 4.429208 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327630 0.0729496 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5800742201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5376234546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.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 7.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3668 3579. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2360 1322. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000000349 0.000000053 2 9 0.000000160 0.000001023 0.000000717 3 9 -0.000000352 0.000000832 0.000000027 4 8 -0.000000161 0.000000063 -0.000000042 5 7 0.000000455 -0.000000149 0.000000641 6 7 0.000000280 -0.000000258 0.000000267 7 7 0.000000855 -0.000000106 0.000000586 8 7 -0.000000276 -0.000000195 -0.000000196 9 7 -0.000000268 -0.000001974 -0.000001382 10 6 0.000000454 -0.000000543 0.000000532 11 6 0.000000495 -0.000000090 0.000000818 12 6 0.000000292 0.000000240 0.000000472 13 6 0.000000038 0.000000362 0.000000187 14 6 -0.000000133 0.000000597 0.000000168 15 6 -0.000000466 0.000000770 -0.000000183 16 6 -0.000000062 0.000000266 -0.000000026 17 6 0.000000050 -0.000000087 -0.000000014 18 6 0.000000051 -0.000000330 -0.000000182 19 6 -0.000000030 -0.000001772 -0.000000959 20 6 -0.000000114 -0.000000757 -0.000000447 21 6 0.000000012 -0.000000956 -0.000000460 22 6 0.000000012 -0.000001330 -0.000000699 23 6 -0.000000175 -0.000001441 -0.000000834 24 6 -0.000000273 -0.000001034 -0.000000840 25 6 -0.000000201 -0.000000722 -0.000000607 26 6 -0.000000122 0.000000557 0.000000254 27 6 -0.000000166 0.000000579 0.000000122 28 6 -0.000000102 0.000000871 0.000000205 29 6 -0.000000140 0.000001211 0.000000474 30 6 0.000000036 0.000001267 0.000000668 31 6 0.000000158 0.000000940 0.000000493 32 1 0.000000640 -0.000000792 0.000000347 33 1 0.000000524 0.000000387 0.000000779 34 1 -0.000000104 -0.000000055 -0.000000255 35 1 -0.000000025 0.000000725 0.000000299 36 1 0.000000036 -0.000000223 -0.000000060 37 1 0.000000132 -0.000000904 -0.000000257 38 1 0.000000086 -0.000001499 -0.000000603 39 1 -0.000000329 -0.000001170 -0.000001034 40 1 -0.000000306 -0.000000564 -0.000000665 41 1 -0.000000244 0.000000394 -0.000000113 42 1 -0.000000109 0.000001411 0.000000533 43 1 0.000000106 0.000001469 0.000000850 44 1 0.000000442 0.000000374 0.000000695 45 1 0.000000344 -0.000000092 0.000000366 46 1 -0.000000481 0.000000542 -0.000000368 47 1 -0.000000520 0.000000858 -0.000000228 48 1 -0.000000456 0.000000958 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000286 RMS 0.000000069 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= 3.18D-11 DEPred=-5.06D-11 R=-6.30D-01 Trust test=-6.30D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00081 0.00164 0.00400 0.00579 Eigenvalues --- 0.00642 0.00765 0.00891 0.01188 0.01423 Eigenvalues --- 0.01626 0.01682 0.01744 0.01851 0.01864 Eigenvalues --- 0.01972 0.02005 0.02034 0.02071 0.02119 Eigenvalues --- 0.02173 0.02183 0.02240 0.02292 0.02374 Eigenvalues --- 0.02418 0.02525 0.02624 0.02830 0.03015 Eigenvalues --- 0.03607 0.03657 0.04218 0.04352 0.04641 Eigenvalues --- 0.04784 0.04818 0.05093 0.05212 0.05429 Eigenvalues --- 0.05539 0.05798 0.06481 0.06814 0.07163 Eigenvalues --- 0.07825 0.08294 0.08620 0.08688 0.10233 Eigenvalues --- 0.10844 0.11852 0.12754 0.13176 0.13483 Eigenvalues --- 0.14122 0.14225 0.14600 0.14828 0.14871 Eigenvalues --- 0.15279 0.15505 0.15751 0.15944 0.16118 Eigenvalues --- 0.16903 0.17661 0.18638 0.18962 0.19186 Eigenvalues --- 0.19685 0.19970 0.20477 0.21094 0.21400 Eigenvalues --- 0.22072 0.22329 0.22437 0.23019 0.23342 Eigenvalues --- 0.24334 0.24764 0.25223 0.25886 0.26616 Eigenvalues --- 0.27911 0.28474 0.28847 0.29852 0.30393 Eigenvalues --- 0.30869 0.31708 0.32682 0.32987 0.33669 Eigenvalues --- 0.33977 0.34068 0.34405 0.34513 0.34946 Eigenvalues --- 0.35205 0.35332 0.35431 0.35556 0.35649 Eigenvalues --- 0.35728 0.35946 0.36053 0.36256 0.36868 Eigenvalues --- 0.36980 0.37300 0.38425 0.39451 0.39913 Eigenvalues --- 0.40658 0.41793 0.42678 0.43534 0.44523 Eigenvalues --- 0.44837 0.45672 0.46113 0.46884 0.47819 Eigenvalues --- 0.48487 0.49369 0.50206 0.51049 0.51711 Eigenvalues --- 0.52329 0.53394 0.53471 0.54442 0.58594 Eigenvalues --- 0.61360 0.64145 1.29188 Eigenvalue 1 is 4.72D-06 Eigenvector: D75 D76 D73 D74 D59 1 0.29317 0.27928 0.27854 0.26466 0.22399 D62 D57 D56 D58 D60 1 0.21055 0.20920 0.20524 0.19998 0.19577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 242 241 240 239 238 RFO step: Lambda=-3.49893276D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.86440 0.20532 0.22992 -0.00520 -0.29444 Iteration 1 RMS(Cart)= 0.00005324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60681 R15 2.19099 0.00000 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0.00001 0.00001 3.10530 D107 -3.13267 0.00000 0.00000 -0.00001 -0.00001 -3.13268 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00000 -0.00001 -0.00001 0.00824 D112 -3.13151 0.00000 0.00000 0.00000 0.00000 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00086 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14131 D119 -3.13983 0.00000 0.00000 0.00000 -0.00001 -3.13984 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.090156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989298 7.925865 6.668434 2 9 0 -2.028045 10.802637 2.837288 3 9 0 2.391015 9.503345 -0.018450 4 8 0 1.075303 8.397784 4.446908 5 7 0 1.120172 11.156031 5.091856 6 7 0 2.129800 10.893208 5.951669 7 7 0 2.734195 12.507192 4.485931 8 7 0 -0.506307 7.357955 6.483816 9 7 0 3.780771 4.283956 11.991891 10 6 0 3.069093 11.727972 5.548375 11 6 0 1.502096 12.113184 4.226218 12 6 0 -0.106708 10.393188 5.136846 13 6 0 -0.065836 9.168227 4.182021 14 6 0 -1.361378 8.310780 4.364326 15 6 0 -1.360488 7.093252 3.428853 16 6 0 -1.492530 7.854224 5.793687 17 6 0 -2.206036 7.240144 8.036215 18 6 0 -0.887202 7.011785 7.763660 19 6 0 2.993728 4.748878 11.278684 20 6 0 0.112505 6.436672 8.682808 21 6 0 -0.104926 6.412596 10.065311 22 6 0 0.834159 5.857642 10.919686 23 6 0 2.016744 5.323096 10.396636 24 6 0 2.249666 5.351358 9.017808 25 6 0 1.301619 5.905120 8.171593 26 6 0 0.050724 9.656790 2.740819 27 6 0 1.176454 9.341422 1.982409 28 6 0 1.295284 9.822011 0.688300 29 6 0 0.327029 10.619290 0.100331 30 6 0 -0.801633 10.940784 0.845919 31 6 0 -0.918367 10.458482 2.138020 32 1 0 4.028809 11.781354 6.041994 33 1 0 0.858229 12.485140 3.442136 34 1 0 0.938895 7.978447 5.313666 35 1 0 -2.220437 8.942584 4.126750 36 1 0 -2.753944 7.027307 8.941860 37 1 0 -1.006084 6.846867 10.484561 38 1 0 0.661357 5.844239 11.989701 39 1 0 3.168052 4.938960 8.615843 40 1 0 1.476386 5.924423 7.102367 41 1 0 1.956648 8.728637 2.413362 42 1 0 0.456190 10.978422 -0.913376 43 1 0 -1.590930 11.560783 0.437828 44 1 0 -0.943668 11.046094 4.885634 45 1 0 -0.221431 10.056411 6.167729 46 1 0 -0.473973 6.482411 3.610575 47 1 0 -2.250594 6.482320 3.596826 48 1 0 -1.354471 7.413737 2.384637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886461 0.000000 3 F 8.726432 5.419547 0.000000 4 O 4.656057 4.243226 4.784641 0.000000 5 N 5.459607 3.888347 5.519207 2.833001 0.000000 6 N 5.960204 5.195696 6.135331 3.098936 1.351926 7 N 7.649198 5.320006 5.424972 4.431780 2.190399 8 N 2.553791 5.242012 7.434826 2.780599 4.359859 9 N 9.350750 12.650783 13.168969 9.009434 10.095280 10 C 7.239796 5.846970 6.033101 4.034672 2.081782 11 C 6.608380 4.013547 5.061486 3.746338 1.345859 12 C 4.091793 3.024426 5.797199 2.419669 1.445402 13 C 4.033899 2.886152 4.877743 1.402122 2.487124 14 C 2.847313 2.997607 5.891637 2.439632 3.844847 15 C 3.720369 3.815117 5.636153 2.944710 5.042363 16 C 1.735116 4.209538 7.182093 2.950092 4.268572 17 C 1.718877 6.304910 9.546339 4.999044 5.921747 18 C 2.540446 6.319907 8.804307 4.095518 5.323802 19 C 8.194159 11.537910 12.271653 7.979225 9.101574 20 C 3.987051 7.603533 9.503051 4.766108 6.015204 21 C 4.706204 8.672668 10.838113 6.074567 6.981139 22 C 6.080256 9.897997 11.634336 6.957537 7.881518 23 C 6.762718 10.174942 11.228918 6.763082 7.935217 24 C 6.292407 9.285155 9.945498 5.617203 7.098104 25 C 4.975426 7.970393 9.011705 4.487524 6.090137 26 C 5.259656 2.375616 3.621336 2.354910 2.986439 27 C 6.427761 3.624194 2.346234 2.640916 3.600644 28 C 7.597039 4.077290 1.342263 4.025413 4.604518 29 C 7.835338 3.615373 2.349358 4.938394 5.082567 30 C 6.912112 2.342802 3.606434 4.791332 4.665582 31 C 5.588162 1.356026 4.063823 3.681326 3.656141 32 H 8.031877 6.921959 6.678374 4.766135 3.123133 33 H 6.782289 3.395178 4.818318 4.214637 2.134648 34 H 4.155581 4.786568 5.732838 0.972481 3.190471 35 H 2.843417 2.271459 6.225964 3.355773 4.121947 36 H 2.455863 7.214281 10.624901 6.061843 6.846727 37 H 4.433982 8.670254 11.353871 6.571968 7.222958 38 H 6.780585 10.751059 12.671877 7.974062 8.718137 39 H 7.115262 9.735186 9.797368 5.807158 7.433994 40 H 4.912881 7.366744 8.021925 3.651007 5.615939 41 H 6.573618 4.512092 2.588930 2.240880 3.710292 42 H 8.869798 4.502200 2.592352 5.981274 6.044438 43 H 7.347687 2.554067 4.505233 5.760736 5.401284 44 H 4.135070 2.330423 6.127824 3.358909 2.077029 45 H 3.528600 3.861677 6.737920 2.719152 2.041217 46 H 4.214370 4.655907 5.523044 2.601608 5.155407 47 H 3.473367 4.392216 6.613724 3.931061 5.953214 48 H 4.613659 3.484715 4.916295 3.335434 5.240006 6 7 8 9 10 6 N 0.000000 7 N 2.262438 0.000000 8 N 4.441875 6.403674 0.000000 9 N 9.104515 11.182860 7.626756 0.000000 10 C 1.319754 1.359459 5.723250 9.871107 0.000000 11 C 2.204436 1.319378 5.634061 11.260322 2.086137 12 C 2.432267 3.600476 3.344645 9.971302 3.469397 13 C 3.305758 4.368206 2.961310 9.982312 4.271651 14 C 4.623517 5.865013 2.476138 10.041750 5.719112 15 C 5.743376 6.869831 3.183157 10.375467 6.752347 16 C 4.730925 6.420711 1.301997 8.886633 5.989533 17 C 6.040669 8.046875 2.304973 7.760688 7.359140 18 C 5.239376 7.352382 1.379462 6.863597 6.542338 19 C 8.177789 10.315051 6.484465 1.159420 9.030497 20 C 5.602616 7.831873 2.463180 5.388914 6.823777 21 C 6.480118 8.736944 3.725845 4.831300 7.663572 22 C 7.191439 9.445626 4.870804 3.508366 8.264786 23 C 7.127177 9.330724 5.081004 2.595466 8.101575 24 C 6.334640 8.484022 4.247698 3.511239 7.305452 25 C 5.522224 7.695696 2.868435 4.834154 6.626526 26 C 4.020055 4.286166 4.427748 11.329737 4.613320 27 C 4.367143 4.326231 5.198893 11.513043 4.689757 28 C 5.435709 4.868538 6.550214 12.830388 5.513567 29 C 6.128880 5.347159 7.216622 13.909493 6.199135 30 C 5.887636 5.310876 6.686537 13.767516 6.141277 31 C 4.901452 4.801156 5.354345 12.542147 5.398330 32 H 2.098380 2.150396 6.350508 9.574642 1.080539 33 H 3.232476 2.146915 6.115701 12.202417 3.146024 34 H 3.212652 4.941434 1.960324 8.143968 4.318770 35 H 5.104882 6.114230 3.317386 10.935161 6.144797 36 H 6.909225 8.944502 3.347115 7.715644 8.217040 37 H 6.837671 9.056077 4.064105 5.635117 8.049732 38 H 8.006637 10.246861 5.828339 3.487870 9.050204 39 H 6.605214 8.632644 4.888557 3.493158 7.450493 40 H 5.141972 7.194489 2.523627 5.648784 6.215529 41 H 4.151502 4.379224 4.951112 10.715915 4.479047 42 H 7.066617 6.056315 8.291720 14.913572 7.010229 43 H 6.685202 5.999127 7.442724 14.673232 6.918197 44 H 3.256687 3.977593 4.043246 10.887870 4.123886 45 H 2.505034 4.191717 2.731800 9.124677 3.742361 46 H 5.631650 6.881611 3.003853 9.653109 6.619992 47 H 6.647486 7.870051 3.484822 10.568221 7.721689 48 H 6.080344 6.861188 4.186379 11.334266 6.941886 11 12 13 14 15 11 C 0.000000 12 C 2.525050 0.000000 13 C 3.336636 1.553670 0.000000 14 C 4.762020 2.550962 1.564250 0.000000 15 C 5.833515 3.921579 2.559082 1.535410 0.000000 16 C 5.437231 2.966190 2.521810 1.506226 2.487761 17 C 7.211993 4.770242 4.811733 3.916947 4.686610 18 C 6.651806 4.352381 4.260636 3.669836 4.361328 19 C 10.305108 8.899051 8.902483 8.914170 9.277668 20 C 7.349486 5.317511 5.267853 4.932939 5.495893 21 C 8.317105 6.335210 6.496779 6.138648 6.788395 22 C 9.185884 7.409295 7.560826 7.335598 7.902897 23 C 9.189354 7.607909 7.598922 7.531715 7.942868 24 C 8.321087 6.784867 6.581404 6.591867 6.877778 25 C 7.358413 5.597842 5.332400 5.232020 5.567051 26 C 3.216638 2.511575 1.526218 2.538021 3.006100 27 C 3.580976 3.564153 2.532108 3.629923 3.685450 28 C 4.220084 4.699083 3.806069 4.780673 4.691468 29 C 4.542625 5.060210 4.349726 5.134354 5.134171 30 C 4.255363 4.381191 3.848758 4.428254 4.667694 31 C 3.599618 3.107412 2.563105 3.124952 3.631321 32 H 3.129127 4.455199 5.201352 6.626732 7.606006 33 H 1.080602 2.859966 3.521823 4.816884 5.830552 34 H 4.312283 2.637333 1.925014 2.510566 3.102136 35 H 4.890793 2.755431 2.167089 1.092521 2.155598 36 H 8.137402 5.728451 5.870735 4.953823 5.686767 37 H 8.555228 6.479455 6.781946 6.302900 7.068898 38 H 10.013900 8.261022 8.516899 8.265689 8.884593 39 H 8.574014 7.250936 6.928456 7.068260 7.214812 40 H 6.824490 5.132186 4.629162 4.609173 4.786306 41 H 3.866294 3.800728 2.722469 3.871713 3.835243 42 H 5.366286 6.104468 5.432530 6.186599 6.103262 43 H 4.921773 5.064282 4.697788 5.102215 5.381279 44 H 2.748686 1.090823 2.189074 2.815703 4.233309 45 H 3.312148 1.090551 2.180853 2.756623 4.192756 46 H 5.999122 4.214091 2.776100 2.167616 1.091814 47 H 6.795988 4.718347 3.511369 2.173253 1.092585 48 H 5.799673 4.243666 2.823013 2.173454 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226414 1.365927 0.000000 19 C 7.736593 6.614949 5.704188 0.000000 20 C 3.596194 2.537573 1.474788 4.229500 0.000000 21 C 4.717045 3.035907 2.503714 3.720469 1.399704 22 C 5.972913 4.412312 3.775663 2.453971 2.420678 23 C 6.317338 5.203704 4.268154 1.436047 2.793454 24 C 5.537448 4.938048 3.764286 2.455233 2.420246 25 C 4.154602 3.755564 2.486374 3.722115 1.399243 26 C 3.866637 6.242945 5.753667 10.278327 6.758713 27 C 4.884780 7.246045 6.565725 10.526854 7.380034 28 C 6.140771 8.539153 7.919680 11.864974 8.761942 29 C 6.585642 8.989622 8.556580 12.904596 9.549828 30 C 5.872359 8.207768 7.956099 12.711690 9.085125 31 C 4.525011 6.841382 6.597615 11.465418 7.750606 32 H 6.780059 7.966982 7.062584 8.828931 7.132809 33 H 5.700986 7.616119 7.188861 11.217022 8.037705 34 H 2.481467 4.224684 3.204924 7.087587 3.796196 35 H 2.119682 4.264085 4.328119 9.794123 5.699111 36 H 3.490838 1.079674 2.207515 6.609669 2.938110 37 H 4.822416 2.754805 2.728485 4.585922 2.160050 38 H 6.860747 5.079423 4.649798 2.673072 3.404079 39 H 6.179349 5.874711 4.633347 2.675302 3.403526 40 H 3.775082 4.020376 2.684439 4.596286 2.149503 41 H 4.907955 7.152624 6.297678 9.772817 6.925310 42 H 7.651327 10.057701 9.634825 13.924533 10.622257 43 H 6.514099 8.762520 8.651961 13.599459 9.855855 44 H 3.363605 5.099508 4.955993 9.799443 6.064717 45 H 2.570064 3.919344 3.501428 8.039217 4.420367 46 H 2.772239 4.812534 4.207031 8.592437 5.106231 47 H 2.698700 4.503827 4.416070 9.461431 5.608345 48 H 3.440162 5.718010 5.414222 10.252433 6.540155 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407960 1.399224 0.000000 24 C 2.787041 2.424278 1.398649 0.000000 25 C 2.412897 2.787971 2.408521 1.386191 0.000000 26 C 8.012316 9.052136 9.014304 7.922921 6.718116 27 C 8.692138 9.598375 9.362278 8.158997 7.080242 28 C 10.075368 10.982263 10.724389 9.501488 8.446404 29 C 10.825142 11.831691 11.701227 10.534184 9.397792 30 C 10.295003 11.401532 11.433192 10.360110 9.134938 31 C 8.937160 10.067608 10.158337 9.135132 7.878163 32 H 7.880254 8.311921 8.044900 7.305180 6.819302 33 H 9.037140 9.991900 10.049980 9.160516 8.115480 34 H 5.110733 5.994685 5.835173 4.726562 3.549367 35 H 6.792844 8.061724 8.388437 7.536655 6.163751 36 H 2.942331 4.260798 5.270690 5.277376 4.277874 37 H 1.084641 2.134103 3.386310 3.871411 3.400323 38 H 2.147904 1.083961 2.155578 3.405555 3.871897 39 H 3.871039 3.405689 2.155062 1.084011 2.148114 40 H 3.393803 3.871541 3.392018 2.143660 1.083587 41 H 8.256298 9.047659 8.679516 7.423650 6.446591 42 H 11.903495 12.899093 12.741052 11.554601 10.439818 43 H 11.018188 12.176872 12.292351 11.266019 10.008221 44 H 7.000131 8.154169 8.478672 7.726723 6.501419 45 H 5.336863 6.428454 6.730331 6.030489 4.854727 46 H 6.465655 7.451486 7.321087 6.159193 4.928375 47 H 6.815428 7.970584 8.111190 7.135718 5.820642 48 H 7.845789 8.947547 8.940247 7.825738 6.543669 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406047 1.385570 0.000000 29 C 2.823991 2.428310 1.385237 0.000000 30 C 2.442499 2.786108 2.381923 1.390372 0.000000 31 C 1.394709 2.379141 2.721586 2.393542 1.384112 32 H 5.588980 5.528963 6.322439 7.096262 7.144154 33 H 3.023817 3.480666 3.855760 3.864095 3.446813 34 H 3.197690 3.607132 4.991968 5.875993 5.636102 35 H 2.754826 4.036848 4.995660 5.051037 4.095078 36 H 7.296112 8.320884 9.608739 10.028328 9.201690 37 H 8.305302 9.125396 10.493545 11.128369 10.474034 38 H 10.022486 10.613270 11.997758 12.816786 12.340948 39 H 8.154236 8.206740 9.497230 10.623159 10.590185 40 H 5.914912 6.162777 7.507613 8.508309 8.336450 41 H 2.145051 1.081632 2.146790 3.402990 3.867633 42 H 3.906949 3.403545 2.146329 1.083171 2.163019 43 H 3.409396 3.869071 3.378800 2.163071 1.083478 44 H 2.742118 3.978635 4.912117 4.969503 4.043583 45 H 3.460849 4.470145 5.690299 6.118084 5.425902 46 H 3.332936 3.680866 4.777330 5.484267 5.256213 47 H 4.013237 4.746100 5.673297 5.998678 5.435520 48 H 2.670716 3.206764 3.962138 4.280311 3.887589 31 32 33 34 35 31 C 0.000000 32 H 6.439376 0.000000 33 H 2.994053 4.160187 0.000000 34 H 4.436747 4.953800 4.880513 0.000000 35 H 2.819288 7.125999 4.743056 3.509944 0.000000 36 H 7.838020 8.775872 8.548842 5.263603 5.209434 37 H 9.094845 8.332810 9.212032 5.639288 6.803561 38 H 10.992833 9.053413 10.825950 7.014365 8.929192 39 H 9.440664 7.360975 9.436491 5.011187 8.075690 40 H 7.137036 6.476334 7.538065 2.776215 5.624064 41 H 3.366584 5.174931 4.046754 3.163917 4.519902 42 H 3.386850 7.860374 4.626264 6.928845 6.059029 43 H 2.134961 7.939571 3.984806 6.557967 4.567208 44 H 2.809860 5.157839 2.720547 3.624598 2.575033 45 H 4.109250 4.588658 3.807000 2.528579 3.066306 46 H 4.263220 7.366522 6.151088 2.671111 3.060886 47 H 4.439911 8.572603 6.761845 3.919027 2.516868 48 H 3.085689 7.837860 5.633247 3.762663 2.474314 36 37 38 39 40 36 H 0.000000 37 H 2.338268 0.000000 38 H 4.727924 2.459892 0.000000 39 H 6.287886 4.955363 4.299530 0.000000 40 H 4.742972 4.295671 4.955475 2.474566 0.000000 41 H 8.228335 8.801312 10.084830 7.368848 5.484619 42 H 11.092427 12.211509 13.888531 11.603245 9.530784 43 H 9.706882 11.113050 13.084243 11.548869 9.251652 44 H 5.990051 6.998956 8.950037 8.253349 6.082934 45 H 4.825443 5.436165 7.239963 6.608340 4.563930 46 H 5.823897 6.904176 8.479739 6.379600 4.038300 47 H 5.396273 7.008751 8.906568 7.545477 5.146888 48 H 6.716028 8.127206 9.939021 8.087377 5.699894 41 42 43 44 45 41 H 0.000000 42 H 4.287201 0.000000 43 H 4.950666 2.521031 0.000000 44 H 4.460333 5.965962 4.524028 0.000000 45 H 4.538974 7.172957 6.080331 1.773377 0.000000 46 H 3.519484 6.445576 6.091287 4.761679 4.401850 47 H 4.914001 6.919792 6.017076 4.919056 4.847801 48 H 3.562765 5.182891 4.587370 4.429194 4.751767 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773576 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327622 0.0729500 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5802615561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5378108091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000038 -0.000028 0.000030 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 6.44D-15 for 909. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1368 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3675 3563. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000001130 0.000000667 -0.000000225 2 9 0.000000257 0.000001221 0.000000718 3 9 -0.000000598 0.000000618 0.000000191 4 8 -0.000000380 0.000000288 0.000000430 5 7 -0.000000593 -0.000001573 0.000001606 6 7 -0.000000246 -0.000000197 -0.000000101 7 7 0.000002077 0.000000754 0.000000251 8 7 -0.000001125 -0.000000887 0.000000184 9 7 -0.000000167 -0.000002001 -0.000001590 10 6 -0.000000608 -0.000000242 -0.000000282 11 6 0.000001657 -0.000000147 0.000000906 12 6 0.000000386 0.000000569 0.000000941 13 6 0.000000708 0.000000634 -0.000000700 14 6 0.000000012 0.000000514 0.000000038 15 6 -0.000000542 0.000000258 -0.000000395 16 6 0.000000661 0.000000499 0.000000616 17 6 0.000000218 -0.000000241 0.000000369 18 6 0.000001470 0.000000073 -0.000001618 19 6 -0.000000166 -0.000001585 -0.000001311 20 6 -0.000000055 -0.000000749 -0.000000371 21 6 0.000000108 -0.000000579 -0.000000975 22 6 0.000000112 -0.000001559 -0.000000787 23 6 0.000000020 -0.000002032 -0.000000807 24 6 -0.000000239 -0.000001239 -0.000000069 25 6 -0.000000665 -0.000000405 -0.000000461 26 6 -0.000001164 0.000000563 -0.000000570 27 6 -0.000000563 0.000000977 0.000000166 28 6 0.000000495 0.000001379 -0.000000104 29 6 -0.000000551 0.000000850 0.000000967 30 6 -0.000000142 0.000000898 0.000001175 31 6 0.000001179 0.000000748 0.000000007 32 1 0.000000455 -0.000000796 0.000000292 33 1 0.000000497 0.000000546 0.000001091 34 1 0.000000088 -0.000000343 -0.000000041 35 1 0.000000045 0.000000647 0.000000501 36 1 -0.000000372 -0.000000292 -0.000000053 37 1 0.000000109 -0.000000862 -0.000000269 38 1 0.000000194 -0.000001345 -0.000000722 39 1 -0.000000512 -0.000001122 -0.000000899 40 1 -0.000000332 -0.000000486 -0.000000346 41 1 -0.000000151 0.000000496 -0.000000118 42 1 0.000000106 0.000001623 0.000000470 43 1 0.000000122 0.000001400 0.000000876 44 1 0.000000671 0.000000331 0.000000965 45 1 0.000000251 -0.000000007 0.000000399 46 1 -0.000000550 0.000000414 -0.000000420 47 1 -0.000000572 0.000000811 -0.000000259 48 1 -0.000000477 0.000000910 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002077 RMS 0.000000773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001388 RMS 0.000000325 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= 1.82D-12 DEPred=-2.09D-11 R=-8.70D-02 Trust test=-8.70D-02 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00009 0.00241 0.00408 0.00471 0.00576 Eigenvalues --- 0.00737 0.00817 0.00912 0.01232 0.01431 Eigenvalues --- 0.01500 0.01606 0.01709 0.01821 0.01900 Eigenvalues --- 0.01925 0.01959 0.02030 0.02053 0.02115 Eigenvalues --- 0.02147 0.02156 0.02208 0.02297 0.02345 Eigenvalues --- 0.02437 0.02506 0.02627 0.02650 0.03039 Eigenvalues --- 0.03380 0.03575 0.03811 0.04150 0.04330 Eigenvalues --- 0.04400 0.04777 0.04937 0.05151 0.05353 Eigenvalues --- 0.05458 0.06023 0.06266 0.06463 0.06823 Eigenvalues --- 0.07737 0.07955 0.08458 0.08485 0.10581 Eigenvalues --- 0.11353 0.12413 0.12748 0.13290 0.13519 Eigenvalues --- 0.14078 0.14187 0.14387 0.14581 0.14965 Eigenvalues --- 0.15200 0.15419 0.15602 0.16088 0.16317 Eigenvalues --- 0.16665 0.17723 0.18491 0.18849 0.19176 Eigenvalues --- 0.19821 0.20098 0.20261 0.20536 0.21319 Eigenvalues --- 0.21647 0.22171 0.22654 0.23043 0.23512 Eigenvalues --- 0.23715 0.24184 0.24941 0.25143 0.26870 Eigenvalues --- 0.27554 0.27931 0.28934 0.29435 0.30380 Eigenvalues --- 0.31407 0.31788 0.32067 0.32552 0.33201 Eigenvalues --- 0.34001 0.34105 0.34237 0.34618 0.34930 Eigenvalues --- 0.35392 0.35438 0.35506 0.35623 0.35722 Eigenvalues --- 0.35857 0.35903 0.36066 0.36601 0.36961 Eigenvalues --- 0.37177 0.37497 0.38092 0.39088 0.39728 Eigenvalues --- 0.40342 0.41830 0.43029 0.43740 0.44190 Eigenvalues --- 0.44247 0.45597 0.46048 0.46348 0.48154 Eigenvalues --- 0.48464 0.48585 0.49297 0.49924 0.51128 Eigenvalues --- 0.52129 0.53104 0.54639 0.54753 0.58168 Eigenvalues --- 0.60397 0.65143 1.27011 Eigenvalue 1 is 9.43D-05 Eigenvector: D67 D68 D62 D65 D59 1 -0.24736 -0.21835 0.21271 -0.19774 0.18983 D60 D75 D66 D76 D61 1 0.17857 0.16931 -0.16874 0.16851 0.16792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 243 242 241 240 239 RFO step: Lambda=-4.77527524D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14295 0.40629 0.08836 0.36357 -0.00117 Iteration 1 RMS(Cart)= 0.00003885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60681 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90150 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56241 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 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-0.00001 -3.11428 D88 0.01723 0.00000 0.00000 0.00000 -0.00001 0.01722 D89 3.13985 0.00000 0.00000 0.00000 -0.00001 3.13984 D90 0.00180 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00831 0.00000 0.00000 -0.00001 -0.00001 0.00830 D92 -3.12974 0.00000 0.00001 0.00000 0.00000 -3.12974 D93 3.13978 0.00000 0.00000 0.00000 0.00001 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00536 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13859 0.00000 0.00000 0.00000 -0.00001 3.13858 D97 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10717 0.00000 0.00001 0.00000 0.00001 -3.10716 D102 0.02515 0.00000 0.00001 0.00001 0.00001 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D105 -0.02553 0.00000 -0.00001 -0.00001 -0.00001 -0.02554 D106 3.10530 0.00000 -0.00001 0.00000 -0.00001 3.10529 D107 -3.13268 0.00000 0.00001 0.00000 0.00001 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00001 -0.00184 D109 3.14048 0.00000 0.00000 0.00001 0.00001 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00824 0.00000 0.00001 0.00000 0.00001 0.00824 D112 -3.13151 0.00000 0.00000 -0.00001 0.00000 -3.13151 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00086 0.00000 -0.00001 -0.00001 -0.00001 -0.00088 D115 -0.00136 0.00000 0.00000 0.00001 0.00001 -0.00135 D116 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D117 0.00038 0.00000 0.00000 -0.00001 0.00000 0.00038 D118 3.14131 0.00000 0.00000 -0.00001 -0.00001 3.14130 D119 -3.13984 0.00000 0.00001 0.00000 0.00001 -3.13983 D120 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13227 0.00000 -0.00001 0.00000 0.00000 3.13226 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-8.900433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989283 7.925929 6.668457 2 9 0 -2.028062 10.802605 2.837253 3 9 0 2.391054 9.503373 -0.018426 4 8 0 1.075307 8.397804 4.446917 5 7 0 1.120145 11.156047 5.091853 6 7 0 2.129764 10.893246 5.951681 7 7 0 2.734167 12.507210 4.485923 8 7 0 -0.506308 7.357951 6.483819 9 7 0 3.780774 4.283879 11.991844 10 6 0 3.069057 11.728010 5.548385 11 6 0 1.502075 12.113188 4.226203 12 6 0 -0.106729 10.393197 5.136837 13 6 0 -0.065840 9.168230 4.182018 14 6 0 -1.361373 8.310768 4.364327 15 6 0 -1.360468 7.093224 3.428873 16 6 0 -1.492526 7.854236 5.793695 17 6 0 -2.206021 7.240202 8.036238 18 6 0 -0.887194 7.011809 7.763671 19 6 0 2.993723 4.748816 11.278654 20 6 0 0.112508 6.436680 8.682813 21 6 0 -0.104898 6.412632 10.065320 22 6 0 0.834182 5.857652 10.919686 23 6 0 2.016736 5.323054 10.396623 24 6 0 2.249637 5.351294 9.017792 25 6 0 1.301597 5.905082 8.171587 26 6 0 0.050721 9.656785 2.740812 27 6 0 1.176470 9.341437 1.982418 28 6 0 1.295311 9.822028 0.688311 29 6 0 0.327048 10.619289 0.100329 30 6 0 -0.801627 10.940767 0.845901 31 6 0 -0.918370 10.458464 2.137999 32 1 0 4.028766 11.781410 6.042018 33 1 0 0.858210 12.485131 3.442114 34 1 0 0.938895 7.978455 5.313668 35 1 0 -2.220436 8.942562 4.126739 36 1 0 -2.753929 7.027383 8.941887 37 1 0 -1.006034 6.846937 10.484580 38 1 0 0.661397 5.844271 11.989704 39 1 0 3.168002 4.938860 8.615816 40 1 0 1.476349 5.924368 7.102358 41 1 0 1.956668 8.728664 2.413380 42 1 0 0.456219 10.978427 -0.913375 43 1 0 -1.590926 11.560756 0.437802 44 1 0 -0.943691 11.046097 4.885621 45 1 0 -0.221458 10.056424 6.167722 46 1 0 -0.473951 6.482389 3.610609 47 1 0 -2.250573 6.482291 3.596851 48 1 0 -1.354448 7.413694 2.384653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886444 0.000000 3 F 8.726440 5.419547 0.000000 4 O 4.656049 4.243229 4.784638 0.000000 5 N 5.459555 3.888361 5.519193 2.832995 0.000000 6 N 5.960149 5.195710 6.135324 3.098940 1.351925 7 N 7.649148 5.320020 5.424935 4.431767 2.190401 8 N 2.553792 5.242025 7.434832 2.780606 4.359869 9 N 9.350756 12.650806 13.168941 9.009431 10.095321 10 C 7.239742 5.846985 6.033082 4.034668 2.081783 11 C 6.608331 4.013561 5.061451 3.746322 1.345859 12 C 4.091746 3.024438 5.797192 2.419668 1.445401 13 C 4.033882 2.886155 4.877743 1.402121 2.487123 14 C 2.847315 2.997613 5.891650 2.439632 3.844846 15 C 3.720395 3.815129 5.636187 2.944714 5.042368 16 C 1.735116 4.209541 7.182102 2.950092 4.268559 17 C 1.718879 6.304906 9.546342 4.999038 5.921708 18 C 2.540449 6.319914 8.804307 4.095516 5.323789 19 C 8.194164 11.537936 12.271636 7.979227 9.101617 20 C 3.987054 7.603546 9.503048 4.766109 6.015210 21 C 4.706211 8.672681 10.838099 6.074557 6.981124 22 C 6.080263 9.898016 11.634320 6.957531 7.881523 23 C 6.762722 10.174967 11.228910 6.763089 7.935255 24 C 6.292408 9.285180 9.945501 5.617221 7.098162 25 C 4.975427 7.970414 9.011710 4.487542 6.090183 26 C 5.259646 2.375615 3.621337 2.354911 2.986444 27 C 6.427761 3.624194 2.346234 2.640915 3.600635 28 C 7.597044 4.077289 1.342263 4.025411 4.604506 29 C 7.835340 3.615370 2.349360 4.938393 5.082561 30 C 6.912108 2.342800 3.606434 4.791331 4.665583 31 C 5.588154 1.356026 4.063822 3.681327 3.656148 32 H 8.031822 6.921975 6.678363 4.766136 3.123134 33 H 6.782243 3.395190 4.818280 4.214618 2.134646 34 H 4.155574 4.786574 5.732832 0.972481 3.190478 35 H 2.843413 2.271463 6.225973 3.355771 4.121947 36 H 2.455863 7.214274 10.624904 6.061836 6.846684 37 H 4.433993 8.670263 11.353853 6.571951 7.222920 38 H 6.780592 10.751076 12.671855 7.974050 8.718128 39 H 7.115261 9.735213 9.797375 5.807184 7.434073 40 H 4.912879 7.366765 8.021941 3.651039 5.616003 41 H 6.573621 4.512092 2.588928 2.240879 3.710280 42 H 8.869803 4.502197 2.592354 5.981272 6.044428 43 H 7.347682 2.554064 4.505233 5.760735 5.401285 44 H 4.135022 2.330442 6.127821 3.358910 2.077027 45 H 3.528541 3.861687 6.737915 2.719152 2.041216 46 H 4.214396 4.655922 5.523088 2.601620 5.155416 47 H 3.473406 4.392223 6.613763 3.931066 5.953215 48 H 4.613680 3.484727 4.916333 3.335434 5.240015 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441887 6.403681 0.000000 9 N 9.104566 11.182907 7.626751 0.000000 10 C 1.319753 1.359459 5.723258 9.871159 0.000000 11 C 2.204433 1.319378 5.634067 11.260360 2.086135 12 C 2.432267 3.600477 3.344658 9.971337 3.469397 13 C 3.305763 4.368202 2.961319 9.982319 4.271652 14 C 4.623519 5.865012 2.476134 10.041739 5.719112 15 C 5.743383 6.869835 3.183137 10.375415 6.752352 16 C 4.730912 6.420698 1.301997 8.886630 5.989519 17 C 6.040624 8.046836 2.304971 7.760694 7.359095 18 C 5.239360 7.352368 1.379460 6.863598 6.542321 19 C 8.177841 10.315098 6.484463 1.159419 9.030549 20 C 5.602622 7.831878 2.463178 5.388916 6.823781 21 C 6.480096 8.736924 3.725844 4.831307 7.663546 22 C 7.191440 9.445627 4.870803 3.508374 8.264783 23 C 7.127224 9.330765 5.081003 2.595466 8.101620 24 C 6.334716 8.484087 4.247696 3.511230 7.305528 25 C 5.522284 7.695744 2.868434 4.834147 6.626582 26 C 4.020067 4.286166 4.427755 11.329739 4.613328 27 C 4.367143 4.326209 5.198901 11.513031 4.689749 28 C 5.435705 4.868508 6.550223 12.830373 5.513553 29 C 6.128880 5.347140 7.216631 13.909485 6.199129 30 C 5.887640 5.310870 6.686546 13.767519 6.141279 31 C 4.901462 4.801160 5.354356 12.542157 5.398338 32 H 2.098381 2.150396 6.350517 9.574700 1.080540 33 H 3.232472 2.146914 6.115705 12.202450 3.146022 34 H 3.212668 4.941436 1.960329 8.143967 4.318778 35 H 5.104883 6.114231 3.317387 10.935160 6.144797 36 H 6.909174 8.944457 3.347115 7.715659 8.216989 37 H 6.837618 9.056030 4.064105 5.635126 8.049674 38 H 8.006620 10.246846 5.828338 3.487885 9.050182 39 H 6.605320 8.632737 4.888554 3.493143 7.450602 40 H 5.142058 7.194557 2.523624 5.648774 6.215611 41 H 4.151500 4.379195 4.951119 10.715896 4.479033 42 H 7.066612 6.056290 8.291730 14.913561 7.010217 43 H 6.685205 5.999124 7.442734 14.673240 6.918199 44 H 3.256682 3.977593 4.043262 10.887909 4.123882 45 H 2.505032 4.191720 2.731815 9.124721 3.742360 46 H 5.631662 6.881618 3.003829 9.653042 6.620002 47 H 6.647489 7.870053 3.484799 10.568163 7.721691 48 H 6.080355 6.861197 4.186360 11.334212 6.941896 11 12 13 14 15 11 C 0.000000 12 C 2.525049 0.000000 13 C 3.336628 1.553672 0.000000 14 C 4.762017 2.550963 1.564252 0.000000 15 C 5.833517 3.921584 2.559089 1.535412 0.000000 16 C 5.437217 2.966179 2.521808 1.506225 2.487762 17 C 7.211957 4.770213 4.811723 3.916946 4.686616 18 C 6.651793 4.352374 4.260635 3.669833 4.361317 19 C 10.305147 8.899088 8.902494 8.914162 9.277623 20 C 7.349490 5.317521 5.267858 4.932935 5.495870 21 C 8.317090 6.335207 6.496776 6.138646 6.788379 22 C 9.185887 7.409306 7.560829 7.335596 7.902872 23 C 9.189389 7.607943 7.598935 7.531710 7.942830 24 C 8.321140 6.784914 6.581424 6.591860 6.877731 25 C 7.358453 5.597881 5.332418 5.232013 5.567010 26 C 3.216633 2.511579 1.526220 2.538025 3.006115 27 C 3.580949 3.564149 2.532109 3.629933 3.685478 28 C 4.220053 4.699078 3.806070 4.780687 4.691505 29 C 4.542605 5.060207 4.349727 5.134367 5.134205 30 C 4.255356 4.381192 3.848759 4.428265 4.667723 31 C 3.599619 3.107418 2.563108 3.124962 3.631343 32 H 3.129126 4.455200 5.201357 6.626734 7.606014 33 H 1.080601 2.859962 3.521812 4.816880 5.830555 34 H 4.312281 2.637343 1.925017 2.510561 3.102121 35 H 4.890792 2.755431 2.167087 1.092521 2.155601 36 H 8.137362 5.728418 5.870724 4.953821 5.686774 37 H 8.555190 6.479434 6.781936 6.302901 7.068895 38 H 10.013890 8.261024 8.516897 8.265686 8.884573 39 H 8.574088 7.250996 6.928482 7.068250 7.214755 40 H 6.824546 5.132236 4.629187 4.609163 4.786256 41 H 3.866262 3.800722 2.722469 3.871722 3.835268 42 H 5.366262 6.104463 5.432531 6.186614 6.103301 43 H 4.921770 5.064283 4.697789 5.102227 5.381307 44 H 2.748687 1.090823 2.189079 2.815712 4.233324 45 H 3.312149 1.090551 2.180855 2.756620 4.192755 46 H 5.999128 4.214100 2.776113 2.167620 1.091814 47 H 6.795988 4.718348 3.511374 2.173252 1.092585 48 H 5.799679 4.243673 2.823017 2.173454 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736592 6.614953 5.704189 0.000000 20 C 3.596193 2.537574 1.474788 4.229501 0.000000 21 C 4.717045 3.035913 2.503716 3.720473 1.399704 22 C 5.972914 4.412318 3.775665 2.453976 2.420679 23 C 6.317337 5.203705 4.268155 1.436048 2.793455 24 C 5.537446 4.938047 3.764285 2.455228 2.420247 25 C 4.154600 3.755562 2.486373 3.722111 1.399243 26 C 3.866638 6.242939 5.753668 10.278335 6.758717 27 C 4.884786 7.246045 6.565726 10.526851 7.380035 28 C 6.140781 8.539155 7.919683 11.864968 8.761944 29 C 6.585650 8.989623 8.556583 12.904596 9.549831 30 C 5.872365 8.207767 7.956102 12.711699 9.085132 31 C 4.525016 6.841379 6.597619 11.465432 7.750615 32 H 6.780046 7.966935 7.062566 8.828990 7.132812 33 H 5.700972 7.616086 7.188848 11.217057 8.037708 34 H 2.481465 4.224678 3.204922 7.087591 3.796198 35 H 2.119681 4.264085 4.328119 9.794124 5.699112 36 H 3.490836 1.079674 2.207518 6.609679 2.938114 37 H 4.822419 2.754815 2.728489 4.585927 2.160049 38 H 6.860748 5.079429 4.649799 2.673081 3.404079 39 H 6.179345 5.874708 4.633345 2.675294 3.403526 40 H 3.775078 4.020372 2.684437 4.596281 2.149502 41 H 4.907962 7.152623 6.297678 9.772807 6.925308 42 H 7.651338 10.057705 9.634830 13.924531 10.622261 43 H 6.514105 8.762520 8.651966 13.599471 9.855863 44 H 3.363599 5.099481 4.955991 9.799483 6.064730 45 H 2.570048 3.919305 3.501420 8.039262 4.420380 46 H 2.772242 4.812539 4.207015 8.592378 5.106199 47 H 2.698702 4.503839 4.416059 9.461379 5.608319 48 H 3.440162 5.718014 5.414210 10.252387 6.540133 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787040 2.424276 1.398648 0.000000 25 C 2.412895 2.787969 2.408519 1.386190 0.000000 26 C 8.012313 9.052137 9.014315 7.922939 6.718131 27 C 8.692129 9.598368 9.362280 8.159008 7.080254 28 C 10.075360 10.982256 10.724390 9.501497 8.446415 29 C 10.825138 11.831689 11.701232 10.534195 9.397804 30 C 10.295005 11.401537 11.433204 10.360126 9.134952 31 C 8.937165 10.067618 10.158354 9.135152 7.878180 32 H 7.880223 8.311914 8.044949 7.305267 6.819366 33 H 9.037128 9.991903 10.050011 9.160561 8.115513 34 H 5.110725 5.994681 5.835180 4.726579 3.549384 35 H 6.792849 8.061730 8.388439 7.536654 6.163749 36 H 2.942344 4.260810 5.270697 5.277377 4.277875 37 H 1.084641 2.134103 3.386310 3.871410 3.400322 38 H 2.147904 1.083962 2.155579 3.405554 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392016 2.143659 1.083586 41 H 8.256285 9.047647 8.679513 7.423659 6.446602 42 H 11.903491 12.899090 12.741056 11.554612 10.439829 43 H 11.018193 12.176881 12.292366 11.266036 10.008235 44 H 7.000133 8.154185 8.478708 7.726769 6.501456 45 H 5.336861 6.428470 6.730372 6.030544 4.854773 46 H 6.465629 7.451450 7.321035 6.159134 4.928323 47 H 6.815414 7.970558 8.111144 7.135660 5.820592 48 H 7.845773 8.947522 8.940208 7.825692 6.543630 26 27 28 29 30 26 C 0.000000 27 C 1.393526 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385237 0.000000 30 C 2.442498 2.786107 2.381923 1.390371 0.000000 31 C 1.394708 2.379140 2.721586 2.393539 1.384111 32 H 5.588992 5.528961 6.322431 7.096261 7.144159 33 H 3.023806 3.480634 3.855724 3.864069 3.446802 34 H 3.197692 3.607130 4.991966 5.875991 5.636102 35 H 2.754825 4.036853 4.995670 5.051046 4.095087 36 H 7.296105 8.320883 9.608741 10.028328 9.201687 37 H 8.305294 9.125383 10.493533 11.128361 10.474032 38 H 10.022484 10.613257 11.997745 12.816779 12.340950 39 H 8.154258 8.206756 9.497244 10.623174 10.590204 40 H 5.914933 6.162798 7.507632 8.508326 8.336467 41 H 2.145053 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403545 2.146330 1.083172 2.163019 43 H 3.409394 3.869069 3.378800 2.163069 1.083478 44 H 2.742125 3.978635 4.912116 4.969503 4.043589 45 H 3.460853 4.470143 5.690296 6.118082 5.425904 46 H 3.332959 3.680904 4.777375 5.484307 5.256245 47 H 4.013249 4.746128 5.673336 5.998712 5.435547 48 H 2.670732 3.206794 3.962180 4.280351 3.887623 31 32 33 34 35 31 C 0.000000 32 H 6.439387 0.000000 33 H 2.994049 4.160186 0.000000 34 H 4.436750 4.953813 4.880508 0.000000 35 H 2.819294 7.126000 4.743055 3.509940 0.000000 36 H 7.838016 8.775817 8.548805 5.263598 5.209432 37 H 9.094846 8.332742 9.212001 5.639274 6.803570 38 H 10.992839 9.053384 10.825943 7.014357 8.929198 39 H 9.440687 7.361103 9.436553 5.011211 8.075686 40 H 7.137056 6.476426 7.538110 2.776246 5.624058 41 H 3.366584 5.174926 4.046720 3.163913 4.519906 42 H 3.386849 7.860367 4.626234 6.928844 6.059041 43 H 2.134959 7.939575 3.984799 6.557968 4.567218 44 H 2.809872 5.157835 2.720547 3.624608 2.575042 45 H 4.109256 4.588657 3.806998 2.528593 3.066303 46 H 4.263246 7.366535 6.151094 2.671096 3.060891 47 H 4.439928 8.572608 6.761846 3.919014 2.516868 48 H 3.085713 7.837873 5.633254 3.762647 2.474315 36 37 38 39 40 36 H 0.000000 37 H 2.338290 0.000000 38 H 4.727937 2.459891 0.000000 39 H 6.287886 4.955362 4.299529 0.000000 40 H 4.742970 4.295670 4.955472 2.474564 0.000000 41 H 8.228334 8.801293 10.084811 7.368864 5.484642 42 H 11.092430 12.211502 13.888524 11.603259 9.530801 43 H 9.706880 11.113053 13.084250 11.548888 9.251668 44 H 5.990019 6.998941 8.950044 8.253406 6.082979 45 H 4.825401 5.436142 7.239968 6.608408 4.563988 46 H 5.823903 6.904164 8.479707 6.379529 4.038238 47 H 5.396287 7.008756 8.906549 7.545405 5.146825 48 H 6.716034 8.127203 9.939000 8.087321 5.699847 41 42 43 44 45 41 H 0.000000 42 H 4.287200 0.000000 43 H 4.950664 2.521029 0.000000 44 H 4.460331 5.965960 4.524033 0.000000 45 H 4.538971 7.172954 6.080332 1.773374 0.000000 46 H 3.519520 6.445620 6.091318 4.761696 4.401853 47 H 4.914028 6.919834 6.017103 4.919065 4.847795 48 H 3.562789 5.182936 4.587404 4.429212 4.751768 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773577 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327624 0.0729498 0.0654670 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5800173087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5375665499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000026 0.000020 -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 7.11D-15 for 1824. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3082 1617. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1824. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3636 725. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000000074 -0.000000363 0.000000372 2 9 0.000000183 0.000001174 0.000001007 3 9 -0.000000474 0.000001162 0.000000137 4 8 0.000000093 0.000000183 -0.000000227 5 7 0.000000361 -0.000000737 0.000001027 6 7 0.000000514 -0.000000851 0.000000758 7 7 0.000001475 -0.000000284 0.000001109 8 7 -0.000000216 -0.000000086 -0.000000847 9 7 0.000000328 -0.000002439 -0.000000901 10 6 -0.000000307 0.000000283 -0.000000336 11 6 0.000001252 0.000000677 0.000000799 12 6 0.000000541 0.000000396 0.000000835 13 6 -0.000000420 -0.000000151 -0.000000634 14 6 0.000000412 0.000001252 0.000000012 15 6 -0.000000588 0.000001464 0.000000025 16 6 0.000000402 0.000000236 -0.000000017 17 6 -0.000000395 0.000000145 0.000000314 18 6 -0.000000232 -0.000000535 -0.000000490 19 6 -0.000001303 -0.000001051 -0.000001672 20 6 0.000000611 -0.000000829 -0.000000223 21 6 -0.000000024 -0.000001340 -0.000000651 22 6 -0.000000889 -0.000001124 -0.000000409 23 6 0.000001165 -0.000001935 -0.000000280 24 6 0.000000141 -0.000001069 -0.000000908 25 6 -0.000001319 -0.000000316 -0.000001148 26 6 0.000000975 0.000000801 0.000000082 27 6 -0.000001016 0.000000722 0.000000354 28 6 -0.000000834 0.000000528 -0.000000105 29 6 0.000001399 0.000001195 0.000000165 30 6 -0.000000093 0.000001485 0.000000079 31 6 -0.000000009 0.000000070 0.000001911 32 1 0.000000118 -0.000001067 0.000000042 33 1 0.000000308 0.000000617 0.000000276 34 1 -0.000000224 -0.000000240 0.000000389 35 1 -0.000000127 0.000000327 0.000000180 36 1 0.000000215 -0.000000097 0.000000020 37 1 0.000000114 -0.000000709 -0.000000276 38 1 0.000000271 -0.000001496 -0.000000761 39 1 -0.000000390 -0.000001218 -0.000000951 40 1 -0.000000333 -0.000000545 -0.000000579 41 1 -0.000000315 0.000000571 -0.000000039 42 1 -0.000000138 0.000001293 0.000000671 43 1 -0.000000297 0.000001575 0.000000698 44 1 0.000000077 0.000000219 0.000000364 45 1 0.000000447 -0.000000193 0.000000278 46 1 -0.000000652 0.000000784 -0.000000329 47 1 -0.000000560 0.000000710 -0.000000288 48 1 -0.000000321 0.000000808 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002439 RMS 0.000000753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001269 RMS 0.000000285 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= -5.41D-11 DEPred=-8.90D-11 R= 6.08D-01 Trust test= 6.08D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00128 0.00234 0.00371 0.00451 0.00667 Eigenvalues --- 0.00717 0.00878 0.00930 0.01123 0.01507 Eigenvalues --- 0.01579 0.01591 0.01673 0.01846 0.01903 Eigenvalues --- 0.01950 0.02014 0.02034 0.02085 0.02126 Eigenvalues --- 0.02147 0.02180 0.02259 0.02325 0.02356 Eigenvalues --- 0.02493 0.02577 0.02649 0.02722 0.03063 Eigenvalues --- 0.03370 0.03556 0.03854 0.04327 0.04430 Eigenvalues --- 0.04541 0.04828 0.05004 0.05168 0.05307 Eigenvalues --- 0.05670 0.05771 0.06307 0.06480 0.06774 Eigenvalues --- 0.07493 0.08133 0.08529 0.08540 0.10736 Eigenvalues --- 0.10945 0.12022 0.12794 0.13296 0.13607 Eigenvalues --- 0.13814 0.14180 0.14382 0.14787 0.14960 Eigenvalues --- 0.15307 0.15450 0.15588 0.16087 0.16247 Eigenvalues --- 0.17027 0.17363 0.18765 0.18984 0.19316 Eigenvalues --- 0.19332 0.20308 0.20451 0.21386 0.21628 Eigenvalues --- 0.21904 0.22129 0.22631 0.23221 0.23324 Eigenvalues --- 0.23933 0.24333 0.25221 0.25488 0.26254 Eigenvalues --- 0.27682 0.28591 0.29139 0.30153 0.30481 Eigenvalues --- 0.31790 0.31908 0.32018 0.32693 0.33261 Eigenvalues --- 0.33946 0.34111 0.34447 0.34597 0.34828 Eigenvalues --- 0.35328 0.35388 0.35430 0.35568 0.35640 Eigenvalues --- 0.35734 0.35955 0.36136 0.36333 0.36833 Eigenvalues --- 0.37113 0.37453 0.38289 0.39366 0.39629 Eigenvalues --- 0.40107 0.41979 0.42548 0.43699 0.43991 Eigenvalues --- 0.44759 0.45276 0.46358 0.46588 0.47811 Eigenvalues --- 0.48262 0.49233 0.50011 0.50273 0.50850 Eigenvalues --- 0.52156 0.53273 0.54158 0.55469 0.56496 Eigenvalues --- 0.59681 0.64395 1.27795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 244 243 242 241 240 RFO step: Lambda=-4.17088794D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05397 0.13583 0.18351 0.13743 0.48926 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06457 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71374 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64419 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90520 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92898 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91616 0.00000 0.00000 0.00000 0.00000 1.91615 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90705 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10086 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 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=-5.261491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989278 7.925929 6.668456 2 9 0 -2.028058 10.802610 2.837266 3 9 0 2.391043 9.503376 -0.018434 4 8 0 1.075313 8.397806 4.446919 5 7 0 1.120146 11.156054 5.091847 6 7 0 2.129769 10.893251 5.951669 7 7 0 2.734163 12.507221 4.485914 8 7 0 -0.506305 7.357944 6.483817 9 7 0 3.780761 4.283869 11.991855 10 6 0 3.069057 11.728018 5.548371 11 6 0 1.502070 12.113199 4.226199 12 6 0 -0.106726 10.393199 5.136836 13 6 0 -0.065835 9.168230 4.182018 14 6 0 -1.361367 8.310767 4.364327 15 6 0 -1.360456 7.093222 3.428874 16 6 0 -1.492521 7.854234 5.793694 17 6 0 -2.206017 7.240204 8.036238 18 6 0 -0.887192 7.011805 7.763669 19 6 0 2.993713 4.748810 11.278665 20 6 0 0.112508 6.436675 8.682813 21 6 0 -0.104902 6.412629 10.065320 22 6 0 0.834174 5.857649 10.919688 23 6 0 2.016731 5.323049 10.396630 24 6 0 2.249634 5.351287 9.017799 25 6 0 1.301596 5.905074 8.171590 26 6 0 0.050723 9.656786 2.740813 27 6 0 1.176466 9.341436 1.982414 28 6 0 1.295302 9.822028 0.688307 29 6 0 0.327040 10.619293 0.100330 30 6 0 -0.801633 10.940769 0.845907 31 6 0 -0.918370 10.458466 2.138006 32 1 0 4.028770 11.781413 6.041997 33 1 0 0.858203 12.485143 3.442111 34 1 0 0.938900 7.978457 5.313670 35 1 0 -2.220433 8.942556 4.126736 36 1 0 -2.753923 7.027391 8.941890 37 1 0 -1.006037 6.846939 10.484576 38 1 0 0.661388 5.844272 11.989706 39 1 0 3.167999 4.938851 8.615826 40 1 0 1.476350 5.924358 7.102362 41 1 0 1.956666 8.728664 2.413374 42 1 0 0.456208 10.978430 -0.913375 43 1 0 -1.590935 11.560757 0.437810 44 1 0 -0.943693 11.046094 4.885621 45 1 0 -0.221447 10.056425 6.167721 46 1 0 -0.473943 6.482386 3.610621 47 1 0 -2.250564 6.482291 3.596843 48 1 0 -1.354424 7.413691 2.384654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886436 0.000000 3 F 8.726436 5.419546 0.000000 4 O 4.656048 4.243227 4.784643 0.000000 5 N 5.459557 3.888347 5.519194 2.832997 0.000000 6 N 5.960153 5.195695 6.135320 3.098934 1.351924 7 N 7.649151 5.320009 5.424940 4.431772 2.190402 8 N 2.553792 5.242022 7.434835 2.780608 4.359881 9 N 9.350754 12.650805 13.168964 9.009439 10.095341 10 C 7.239744 5.846970 6.033080 4.034666 2.081782 11 C 6.608333 4.013550 5.061458 3.746329 1.345860 12 C 4.091746 3.024427 5.797193 2.419667 1.445402 13 C 4.033881 2.886152 4.877742 1.402121 2.487124 14 C 2.847315 2.997612 5.891645 2.439632 3.844847 15 C 3.720396 3.815134 5.636180 2.944711 5.042367 16 C 1.735116 4.209536 7.182100 2.950092 4.268563 17 C 1.718879 6.304896 9.546342 4.999037 5.921712 18 C 2.540448 6.319908 8.804310 4.095517 5.323799 19 C 8.194162 11.537933 12.271656 7.979235 9.101634 20 C 3.987052 7.603541 9.503056 4.766112 6.015223 21 C 4.706207 8.672672 10.838106 6.074559 6.981136 22 C 6.080259 9.898008 11.634332 6.957535 7.881536 23 C 6.762720 10.174964 11.228927 6.763095 7.935271 24 C 6.292407 9.285180 9.945518 5.617228 7.098180 25 C 4.975426 7.970412 9.011724 4.487549 6.090200 26 C 5.259643 2.375615 3.621336 2.354912 2.986441 27 C 6.427758 3.624193 2.346234 2.640919 3.600637 28 C 7.597039 4.077290 1.342263 4.025416 4.604506 29 C 7.835334 3.615372 2.349358 4.938396 5.082556 30 C 6.912100 2.342801 3.606433 4.791333 4.665575 31 C 5.588146 1.356026 4.063822 3.681327 3.656139 32 H 8.031824 6.921959 6.678355 4.766128 3.123132 33 H 6.782245 3.395181 4.818289 4.214629 2.134648 34 H 4.155572 4.786570 5.732838 0.972481 3.190482 35 H 2.843412 2.271463 6.225967 3.355772 4.121951 36 H 2.455863 7.214263 10.624904 6.061835 6.846685 37 H 4.433986 8.670249 11.353855 6.571948 7.222925 38 H 6.780587 10.751066 12.671866 7.974052 8.718139 39 H 7.115261 9.735217 9.797398 5.807194 7.434094 40 H 4.912880 7.366767 8.021956 3.651048 5.616021 41 H 6.573619 4.512091 2.588929 2.240883 3.710284 42 H 8.869796 4.502199 2.592352 5.981276 6.044423 43 H 7.347672 2.554066 4.505233 5.760737 5.401278 44 H 4.135015 2.330427 6.127821 3.358909 2.077029 45 H 3.528546 3.861679 6.737914 2.719148 2.041216 46 H 4.214389 4.655930 5.523094 2.601619 5.155417 47 H 3.473412 4.392223 6.613751 3.931067 5.953216 48 H 4.613686 3.484741 4.916313 3.335422 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441898 6.403695 0.000000 9 N 9.104589 11.182935 7.626752 0.000000 10 C 1.319753 1.359458 5.723270 9.871188 0.000000 11 C 2.204434 1.319378 5.634080 11.260384 2.086134 12 C 2.432265 3.600478 3.344666 9.971346 3.469395 13 C 3.305759 4.368204 2.961322 9.982326 4.271650 14 C 4.623517 5.865013 2.476134 10.041741 5.719111 15 C 5.743377 6.869835 3.183131 10.375414 6.752347 16 C 4.730915 6.420704 1.301997 8.886631 5.989523 17 C 6.040630 8.046841 2.304972 7.760691 7.359101 18 C 5.239372 7.352380 1.379460 6.863598 6.542333 19 C 8.177862 10.315124 6.484464 1.159420 9.030575 20 C 5.602638 7.831894 2.463179 5.388916 6.823798 21 C 6.480112 8.736940 3.725843 4.831307 7.663564 22 C 7.191457 9.445645 4.870803 3.508375 8.264804 23 C 7.127243 9.330788 5.081005 2.595465 8.101643 24 C 6.334735 8.484111 4.247698 3.511231 7.305551 25 C 5.522302 7.695765 2.868434 4.834148 6.626603 26 C 4.020059 4.286165 4.427757 11.329748 4.613320 27 C 4.367139 4.326214 5.198902 11.513046 4.689747 28 C 5.435700 4.868512 6.550224 12.830390 5.513550 29 C 6.128871 5.347136 7.216631 13.909499 6.199120 30 C 5.887630 5.310865 6.686545 13.767527 6.141269 31 C 4.901451 4.801153 5.354354 12.542162 5.398327 32 H 2.098379 2.150395 6.350526 9.574731 1.080539 33 H 3.232474 2.146914 6.115720 12.202474 3.146021 34 H 3.212668 4.941443 1.960330 8.143974 4.318780 35 H 5.104885 6.114235 3.317387 10.935163 6.144799 36 H 6.909178 8.944459 3.347115 7.715653 8.216992 37 H 6.837628 9.056039 4.064103 5.635127 8.049686 38 H 8.006636 10.246862 5.828339 3.487886 9.050201 39 H 6.605341 8.632765 4.888556 3.493143 7.450629 40 H 5.142076 7.194580 2.523625 5.648774 6.215631 41 H 4.151498 4.379203 4.951121 10.715914 4.479034 42 H 7.066604 6.056286 8.291730 14.913576 7.010209 43 H 6.685196 5.999118 7.442732 14.673247 6.918189 44 H 3.256683 3.977598 4.043264 10.887916 4.123884 45 H 2.505030 4.191719 2.731824 9.124725 3.742357 46 H 5.631656 6.881622 3.003815 9.653034 6.619999 47 H 6.647487 7.870054 3.484799 10.568167 7.721690 48 H 6.080340 6.861188 4.186353 11.334206 6.941882 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336633 1.553672 0.000000 14 C 4.762021 2.550964 1.564251 0.000000 15 C 5.833519 3.921583 2.559087 1.535411 0.000000 16 C 5.437224 2.966181 2.521808 1.506225 2.487760 17 C 7.211962 4.770213 4.811722 3.916946 4.686616 18 C 6.651804 4.352379 4.260636 3.669833 4.361313 19 C 10.305169 8.899096 8.902500 8.914164 9.277622 20 C 7.349505 5.317527 5.267861 4.932935 5.495866 21 C 8.317103 6.335210 6.496777 6.138644 6.788375 22 C 9.185902 7.409310 7.560831 7.335595 7.902869 23 C 9.189409 7.607951 7.598941 7.531712 7.942828 24 C 8.321162 6.784922 6.581431 6.591862 6.877730 25 C 7.358473 5.597889 5.332424 5.232015 5.567007 26 C 3.216635 2.511577 1.526219 2.538023 3.006113 27 C 3.580957 3.564150 2.532108 3.629929 3.685470 28 C 4.220059 4.699078 3.806070 4.780683 4.691497 29 C 4.542603 5.060204 4.349726 5.134363 5.134202 30 C 4.255351 4.381188 3.848757 4.428261 4.667721 31 C 3.599614 3.107412 2.563105 3.124958 3.631342 32 H 3.129124 4.455197 5.201350 6.626729 7.606004 33 H 1.080602 2.859967 3.521821 4.816886 5.830560 34 H 4.312290 2.637343 1.925017 2.510559 3.102117 35 H 4.890797 2.755435 2.167089 1.092521 2.155598 36 H 8.137362 5.728416 5.870723 4.953822 5.686776 37 H 8.555196 6.479432 6.781933 6.302896 7.068889 38 H 10.013903 8.261027 8.516898 8.265685 8.884569 39 H 8.574114 7.251007 6.928491 7.068254 7.214755 40 H 6.824568 5.132247 4.629196 4.609167 4.786253 41 H 3.866273 3.800725 2.722468 3.871718 3.835259 42 H 5.366259 6.104461 5.432530 6.186610 6.103297 43 H 4.921764 5.064278 4.697787 5.102222 5.381306 44 H 2.748692 1.090823 2.189078 2.815708 4.233319 45 H 3.312151 1.090551 2.180854 2.756623 4.192755 46 H 5.999135 4.214100 2.776113 2.167618 1.091814 47 H 6.795990 4.718349 3.511373 2.173253 1.092586 48 H 5.799675 4.243669 2.823011 2.173453 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432100 0.000000 18 C 2.226413 1.365927 0.000000 19 C 7.736592 6.614950 5.704188 0.000000 20 C 3.596193 2.537573 1.474788 4.229501 0.000000 21 C 4.717044 3.035908 2.503714 3.720473 1.399704 22 C 5.972912 4.412313 3.775663 2.453976 2.420678 23 C 6.317338 5.203703 4.268155 1.436047 2.793456 24 C 5.537447 4.938046 3.764285 2.455229 2.420246 25 C 4.154600 3.755561 2.486372 3.722112 1.399242 26 C 3.866636 6.242937 5.753668 10.278343 6.758720 27 C 4.884784 7.246044 6.565728 10.526865 7.380040 28 C 6.140778 8.539154 7.919684 11.864983 8.761949 29 C 6.585647 8.989619 8.556582 12.904607 9.549834 30 C 5.872361 8.207761 7.956099 12.711705 9.085132 31 C 4.525011 6.841373 6.597616 11.465436 7.750614 32 H 6.780047 7.966941 7.062577 8.829017 7.132828 33 H 5.700979 7.616090 7.188859 11.217078 8.037722 34 H 2.481463 4.224676 3.204922 7.087598 3.796200 35 H 2.119681 4.264084 4.328119 9.794126 5.699113 36 H 3.490837 1.079674 2.207517 6.609673 2.938111 37 H 4.822415 2.754808 2.728486 4.585927 2.160049 38 H 6.860747 5.079424 4.649798 2.673080 3.404079 39 H 6.179347 5.874708 4.633345 2.675294 3.403526 40 H 3.775079 4.020372 2.684436 4.596282 2.149502 41 H 4.907961 7.152625 6.297682 9.772824 6.925316 42 H 7.651334 10.057700 9.634829 13.924544 10.622264 43 H 6.514099 8.762512 8.651961 13.599476 9.855862 44 H 3.363596 5.099475 4.955990 9.799488 6.064731 45 H 2.570053 3.919308 3.501425 8.039265 4.420385 46 H 2.772233 4.812530 4.207003 8.592370 5.106187 47 H 2.698705 4.503847 4.416062 9.461384 5.608322 48 H 3.440161 5.718016 5.414206 10.252381 6.540127 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399224 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408521 1.386191 0.000000 26 C 8.012314 9.052140 9.014321 7.922946 6.718137 27 C 8.692133 9.598375 9.362292 8.159020 7.080264 28 C 10.075364 10.982263 10.724403 9.501511 8.446425 29 C 10.825139 11.831693 11.701241 10.534206 9.397812 30 C 10.295002 11.401537 11.433209 10.360133 9.134957 31 C 8.937160 10.067615 10.158356 9.135156 7.878183 32 H 7.880242 8.311937 8.044973 7.305288 6.819384 33 H 9.037140 9.991917 10.050030 9.160583 8.115533 34 H 5.110725 5.994684 5.835186 4.726586 3.549390 35 H 6.792848 8.061729 8.388442 7.536657 6.163751 36 H 2.942336 4.260801 5.270691 5.277374 4.277872 37 H 1.084641 2.134103 3.386311 3.871409 3.400321 38 H 2.147905 1.083961 2.155578 3.405553 3.871895 39 H 3.871038 3.405687 2.155061 1.084010 2.148114 40 H 3.393801 3.871539 3.392018 2.143660 1.083586 41 H 8.256292 9.047657 8.679527 7.423674 6.446614 42 H 11.903492 12.899094 12.741066 11.554623 10.439837 43 H 11.018188 12.176878 12.292369 11.266041 10.008239 44 H 7.000132 8.154185 8.478712 7.726775 6.501461 45 H 5.336863 6.428472 6.730376 6.030548 4.854778 46 H 6.465616 7.451438 7.321027 6.159126 4.928313 47 H 6.815417 7.970561 8.111150 7.135665 5.820595 48 H 7.845767 8.947516 8.940203 7.825686 6.543623 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379140 2.721586 2.393541 1.384111 32 H 5.588981 5.528954 6.322423 7.096248 7.144146 33 H 3.023813 3.480646 3.855733 3.864069 3.446799 34 H 3.197693 3.607134 4.991970 5.875994 5.636103 35 H 2.754824 4.036848 4.995664 5.051041 4.095081 36 H 7.296102 8.320882 9.608739 10.028324 9.201680 37 H 8.305290 9.125382 10.493532 11.128357 10.474024 38 H 10.022485 10.613263 11.997751 12.816782 12.340948 39 H 8.154269 8.206773 9.497262 10.623189 10.590215 40 H 5.914942 6.162809 7.507644 8.508336 8.336475 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742123 3.978636 4.912116 4.969500 4.043583 45 H 3.460851 4.470142 5.690295 6.118080 5.425900 46 H 3.332965 3.680907 4.777380 5.484316 5.256254 47 H 4.013245 4.746117 5.673324 5.998703 5.435539 48 H 2.670724 3.206775 3.962163 4.280344 3.887622 31 32 33 34 35 31 C 0.000000 32 H 6.439373 0.000000 33 H 2.994048 4.160185 0.000000 34 H 4.436749 4.953810 4.880519 0.000000 35 H 2.819290 7.125999 4.743062 3.509940 0.000000 36 H 7.838008 8.775821 8.548806 5.263596 5.209431 37 H 9.094836 8.332756 9.212006 5.639271 6.803565 38 H 10.992835 9.053406 10.825955 7.014358 8.929197 39 H 9.440695 7.361126 9.436579 5.011220 8.075691 40 H 7.137062 6.476443 7.538133 2.776255 5.624061 41 H 3.366582 5.174919 4.046734 3.163918 4.519902 42 H 3.386850 7.860354 4.626234 6.928847 6.059035 43 H 2.134960 7.939564 3.984795 6.557968 4.567211 44 H 2.809864 5.157837 2.720554 3.624607 2.575042 45 H 4.109251 4.588653 3.807002 2.528589 3.066312 46 H 4.263252 7.366526 6.151106 2.671092 3.060888 47 H 4.439923 8.572602 6.761849 3.919016 2.516862 48 H 3.085715 7.837853 5.633255 3.762636 2.474318 36 37 38 39 40 36 H 0.000000 37 H 2.338279 0.000000 38 H 4.727929 2.459892 0.000000 39 H 6.287883 4.955361 4.299529 0.000000 40 H 4.742969 4.295669 4.955472 2.474566 0.000000 41 H 8.228335 8.801296 10.084820 7.368882 5.484656 42 H 11.092425 12.211497 13.888527 11.603275 9.530812 43 H 9.706870 11.113041 13.084245 11.548898 9.251675 44 H 5.990010 6.998934 8.950043 8.253415 6.082986 45 H 4.825401 5.436140 7.239969 6.608414 4.563995 46 H 5.823896 6.904150 8.479696 6.379524 4.038229 47 H 5.396298 7.008757 8.906553 7.545411 5.146828 48 H 6.716039 8.127197 9.938994 8.087314 5.699839 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460332 5.965958 4.524027 0.000000 45 H 4.538970 7.172951 6.080328 1.773376 0.000000 46 H 3.519521 6.445629 6.091326 4.761693 4.401849 47 H 4.914019 6.919823 6.017094 4.919060 4.847800 48 H 3.562766 5.182928 4.587406 4.429209 4.751766 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327629 0.0729497 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5799932355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5375424796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.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 7.77D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2266 855. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3104 757. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000038 0.000000230 0.000000272 2 9 0.000000212 0.000000987 0.000000711 3 9 -0.000000155 0.000000818 0.000000042 4 8 0.000000084 -0.000000052 -0.000000186 5 7 0.000000172 -0.000000342 0.000000449 6 7 0.000000560 -0.000000316 0.000000588 7 7 0.000000955 -0.000000139 0.000000641 8 7 0.000000070 0.000000114 -0.000000321 9 7 -0.000000046 -0.000002038 -0.000001220 10 6 0.000000516 -0.000000539 0.000000404 11 6 0.000000332 0.000000101 0.000000599 12 6 0.000000213 0.000000238 0.000000535 13 6 -0.000000157 0.000000419 0.000000069 14 6 -0.000000012 0.000000899 -0.000000084 15 6 -0.000000635 0.000000777 -0.000000135 16 6 -0.000000158 0.000000008 0.000000137 17 6 -0.000000271 -0.000000060 0.000000013 18 6 -0.000000040 -0.000000319 -0.000000465 19 6 -0.000000736 -0.000001577 -0.000001383 20 6 -0.000000078 -0.000000623 -0.000000435 21 6 -0.000000055 -0.000000960 -0.000000151 22 6 0.000000132 -0.000001355 -0.000000488 23 6 0.000000143 -0.000001467 -0.000000916 24 6 -0.000000249 -0.000001204 -0.000000660 25 6 0.000000042 -0.000000870 -0.000000706 26 6 0.000000075 0.000000700 0.000000313 27 6 -0.000000236 0.000000660 0.000000139 28 6 -0.000000294 0.000000869 0.000000215 29 6 -0.000000183 0.000001177 0.000000467 30 6 0.000000071 0.000001320 0.000000454 31 6 -0.000000037 0.000000759 0.000000644 32 1 0.000000515 -0.000000766 0.000000395 33 1 0.000000574 0.000000402 0.000000824 34 1 -0.000000097 -0.000000122 -0.000000083 35 1 0.000000003 0.000000713 0.000000295 36 1 -0.000000005 -0.000000220 -0.000000048 37 1 0.000000176 -0.000000931 -0.000000256 38 1 0.000000061 -0.000001500 -0.000000727 39 1 -0.000000409 -0.000001112 -0.000001033 40 1 -0.000000310 -0.000000556 -0.000000688 41 1 -0.000000180 0.000000373 -0.000000060 42 1 -0.000000102 0.000001429 0.000000566 43 1 0.000000118 0.000001470 0.000000885 44 1 0.000000503 0.000000264 0.000000734 45 1 0.000000263 -0.000000049 0.000000310 46 1 -0.000000406 0.000000525 -0.000000379 47 1 -0.000000423 0.000000931 -0.000000256 48 1 -0.000000477 0.000000933 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000090 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= -1.47D-10 DEPred=-5.26D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00005 0.00098 0.00160 0.00397 0.00555 Eigenvalues --- 0.00581 0.00748 0.00805 0.01168 0.01202 Eigenvalues --- 0.01498 0.01567 0.01612 0.01888 0.01929 Eigenvalues --- 0.01957 0.01994 0.02011 0.02047 0.02065 Eigenvalues --- 0.02125 0.02168 0.02234 0.02295 0.02342 Eigenvalues --- 0.02385 0.02517 0.02525 0.02842 0.02945 Eigenvalues --- 0.03286 0.03707 0.04064 0.04293 0.04522 Eigenvalues --- 0.04823 0.04940 0.05051 0.05292 0.05346 Eigenvalues --- 0.05680 0.05948 0.06136 0.06295 0.07169 Eigenvalues --- 0.07527 0.08206 0.08482 0.08698 0.10147 Eigenvalues --- 0.11035 0.11610 0.12655 0.12909 0.13534 Eigenvalues --- 0.13937 0.14175 0.14350 0.14880 0.14990 Eigenvalues --- 0.15069 0.15524 0.15696 0.16005 0.16112 Eigenvalues --- 0.16443 0.17404 0.17502 0.18355 0.18880 Eigenvalues --- 0.19518 0.20160 0.20747 0.21390 0.21594 Eigenvalues --- 0.21678 0.22377 0.22563 0.22712 0.23687 Eigenvalues --- 0.24066 0.24315 0.25133 0.25484 0.26223 Eigenvalues --- 0.28188 0.28785 0.28866 0.29879 0.30828 Eigenvalues --- 0.31115 0.32099 0.32450 0.33035 0.33719 Eigenvalues --- 0.33822 0.34110 0.34367 0.34724 0.35038 Eigenvalues --- 0.35166 0.35405 0.35531 0.35593 0.35632 Eigenvalues --- 0.35804 0.35946 0.36182 0.36541 0.36888 Eigenvalues --- 0.37295 0.37784 0.38394 0.38869 0.39585 Eigenvalues --- 0.41488 0.41612 0.42931 0.42999 0.43919 Eigenvalues --- 0.45031 0.45377 0.46131 0.46533 0.47462 Eigenvalues --- 0.48381 0.49078 0.50063 0.50619 0.51020 Eigenvalues --- 0.52020 0.53272 0.53568 0.56329 0.58216 Eigenvalues --- 0.61555 0.65549 1.28845 Eigenvalue 1 is 4.52D-05 Eigenvector: D60 D62 D57 D59 D75 1 0.26204 0.26129 0.26061 0.25987 -0.25727 D54 D56 D61 D58 D55 1 0.25445 0.25370 0.24849 0.24707 0.24090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 245 244 243 242 241 RFO step: Lambda=-3.92816388D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.80579 0.07550 0.10798 -0.05214 0.06287 Iteration 1 RMS(Cart)= 0.00012051 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 3.27889 0.00000 0.00000 0.00000 0.00000 3.27890 R2 3.24821 0.00000 0.00000 0.00001 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64963 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 -0.00001 -0.00001 2.46041 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19098 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93601 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06085 R21 2.95601 0.00000 0.00000 0.00000 0.00000 2.95601 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71374 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64419 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04967 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 -0.00001 -0.00001 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 -0.00001 -0.00001 2.63561 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 -3.13971 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000689 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-3.820760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989289 7.925956 6.668485 2 9 0 -2.028016 10.802609 2.837251 3 9 0 2.391072 9.503265 -0.018414 4 8 0 1.075323 8.397827 4.446977 5 7 0 1.120164 11.156132 5.091794 6 7 0 2.129842 10.893346 5.951557 7 7 0 2.734126 12.507331 4.485773 8 7 0 -0.506309 7.357999 6.483869 9 7 0 3.780771 4.283752 11.991791 10 6 0 3.069091 11.728136 5.548214 11 6 0 1.502025 12.113288 4.226130 12 6 0 -0.106692 10.393257 5.136837 13 6 0 -0.065811 9.168261 4.182051 14 6 0 -1.361361 8.310826 4.364378 15 6 0 -1.360495 7.093279 3.428928 16 6 0 -1.492516 7.854301 5.793746 17 6 0 -2.206037 7.240201 8.036260 18 6 0 -0.887206 7.011813 7.763705 19 6 0 2.993698 4.748714 11.278644 20 6 0 0.112490 6.436658 8.682840 21 6 0 -0.104992 6.412426 10.065333 22 6 0 0.834080 5.857418 10.919686 23 6 0 2.016705 5.322968 10.396632 24 6 0 2.249677 5.351385 9.017819 25 6 0 1.301648 5.905206 8.171624 26 6 0 0.050754 9.656772 2.740828 27 6 0 1.176498 9.341399 1.982442 28 6 0 1.295336 9.821947 0.688319 29 6 0 0.327064 10.619180 0.100310 30 6 0 -0.801604 10.940688 0.845881 31 6 0 -0.918334 10.458436 2.137999 32 1 0 4.028833 11.781541 6.041783 33 1 0 0.858100 12.485237 3.442095 34 1 0 0.938901 7.978498 5.313735 35 1 0 -2.220414 8.942637 4.126797 36 1 0 -2.753964 7.027365 8.941896 37 1 0 -1.006185 6.846610 10.484597 38 1 0 0.661238 5.843907 11.989693 39 1 0 3.168095 4.939067 8.615848 40 1 0 1.476463 5.924626 7.102409 41 1 0 1.956696 8.728640 2.413420 42 1 0 0.456230 10.978276 -0.913411 43 1 0 -1.590907 11.560662 0.437763 44 1 0 -0.943681 11.046129 4.885633 45 1 0 -0.221385 10.056500 6.167732 46 1 0 -0.473934 6.482485 3.610576 47 1 0 -2.250556 6.482306 3.596994 48 1 0 -1.354595 7.413748 2.384707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886464 0.000000 3 F 8.726443 5.419544 0.000000 4 O 4.656054 4.243218 4.784653 0.000000 5 N 5.459633 3.888313 5.519185 2.833027 0.000000 6 N 5.960276 5.195663 6.135236 3.098933 1.351925 7 N 7.649229 5.319934 5.424923 4.431834 2.190405 8 N 2.553791 5.242017 7.434828 2.780599 4.359942 9 N 9.350773 12.650814 13.168888 9.009400 10.095464 10 C 7.239859 5.846916 6.033002 4.034698 2.081785 11 C 6.608385 4.013484 5.061499 3.746398 1.345861 12 C 4.091807 3.024425 5.797200 2.419671 1.445401 13 C 4.033907 2.886144 4.877746 1.402120 2.487127 14 C 2.847312 2.997586 5.891650 2.439636 3.844849 15 C 3.720356 3.815074 5.636174 2.944738 5.042377 16 C 1.735117 4.209530 7.182099 2.950086 4.268597 17 C 1.718881 6.304929 9.546342 4.999038 5.921825 18 C 2.540456 6.319930 8.804307 4.095515 5.323910 19 C 8.194178 11.537953 12.271611 7.979215 9.101771 20 C 3.987063 7.603565 9.503044 4.766107 6.015351 21 C 4.706221 8.672767 10.838154 6.074611 6.981393 22 C 6.080272 9.898093 11.634366 6.957575 7.881786 23 C 6.762737 10.174992 11.228901 6.763089 7.935421 24 C 6.292421 9.285145 9.945432 5.617163 7.098209 25 C 4.975440 7.970367 9.011637 4.487470 6.090198 26 C 5.259665 2.375610 3.621336 2.354915 2.986429 27 C 6.427773 3.624189 2.346234 2.640927 3.600625 28 C 7.597050 4.077287 1.342263 4.025422 4.604489 29 C 7.835342 3.615370 2.349360 4.938402 5.082543 30 C 6.912113 2.342800 3.606435 4.791335 4.665553 31 C 5.588167 1.356025 4.063821 3.681325 3.656112 32 H 8.031957 6.921904 6.678232 4.766146 3.123136 33 H 6.782259 3.395105 4.818431 4.214723 2.134644 34 H 4.155573 4.786561 5.732847 0.972481 3.190529 35 H 2.843411 2.271440 6.225985 3.355773 4.121921 36 H 2.455858 7.214301 10.624906 6.061840 6.846814 37 H 4.434005 8.670407 11.353961 6.572049 7.223273 38 H 6.780600 10.751186 12.671932 7.974118 8.718450 39 H 7.115273 9.735136 9.797252 5.807082 7.434035 40 H 4.912897 7.366658 8.021801 3.650885 5.615886 41 H 6.573633 4.512085 2.588928 2.240894 3.710282 42 H 8.869803 4.502200 2.592352 5.981282 6.044412 43 H 7.347684 2.554066 4.505234 5.760738 5.401255 44 H 4.135040 2.330440 6.127861 3.358914 2.077031 45 H 3.528634 3.861696 6.737908 2.719126 2.041222 46 H 4.214431 4.655822 5.522947 2.601596 5.155398 47 H 3.473314 4.392238 6.613780 3.931052 5.953220 48 H 4.613604 3.484633 4.916411 3.335547 5.240056 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441995 6.403782 0.000000 9 N 9.104763 11.183158 7.626746 0.000000 10 C 1.319754 1.359459 5.723376 9.871425 0.000000 11 C 2.204431 1.319378 5.634143 11.260542 2.086132 12 C 2.432271 3.600478 3.344693 9.971399 3.469400 13 C 3.305747 4.368213 2.961326 9.982318 4.271648 14 C 4.623532 5.865015 2.476133 10.041727 5.719125 15 C 5.743398 6.869847 3.183139 10.375388 6.752371 16 C 4.730980 6.420747 1.301994 8.886626 5.989587 17 C 6.040803 8.046976 2.304967 7.760714 7.359274 18 C 5.239537 7.352523 1.379459 6.863602 6.542506 19 C 8.178055 10.315358 6.484465 1.159419 9.030827 20 C 5.602827 7.832076 2.463180 5.388919 6.824010 21 C 6.480453 8.737274 3.725863 4.831319 7.663938 22 C 7.191792 9.445992 4.870818 3.508393 8.265187 23 C 7.127454 9.331025 5.081011 2.595463 8.101905 24 C 6.334797 8.484203 4.247690 3.511210 7.305652 25 C 5.522331 7.695814 2.868420 4.834133 6.626662 26 C 4.020013 4.286141 4.427756 11.329726 4.613277 27 C 4.367067 4.326199 5.198899 11.512997 4.689686 28 C 5.435621 4.868476 6.550217 12.830334 5.513470 29 C 6.128807 5.347088 7.216622 13.909460 6.199045 30 C 5.887576 5.310797 6.686536 13.767508 6.141196 31 C 4.901402 4.801091 5.354349 12.542150 5.398265 32 H 2.098381 2.150396 6.350644 9.575018 1.080540 33 H 3.232468 2.146911 6.115764 12.202609 3.146017 34 H 3.212708 4.941527 1.960322 8.143943 4.318852 35 H 5.104874 6.114194 3.317381 10.935152 6.144778 36 H 6.909377 8.944618 3.347114 7.715701 8.217195 37 H 6.838069 9.056467 4.064139 5.635142 8.050159 38 H 8.007041 10.247288 5.828357 3.487918 9.050666 39 H 6.605289 8.632755 4.888539 3.493108 7.450613 40 H 5.141939 7.194477 2.523596 5.648748 6.215522 41 H 4.151427 4.379218 4.951121 10.715851 4.478988 42 H 7.066539 6.056237 8.291720 14.913532 7.010131 43 H 6.685148 5.999040 7.442722 14.673237 6.918117 44 H 3.256698 3.977595 4.043260 10.887960 4.123893 45 H 2.505057 4.191731 2.731854 9.124775 3.742380 46 H 5.631655 6.881598 3.003895 9.653067 6.619995 47 H 6.647491 7.870065 3.484721 10.568025 7.721700 48 H 6.080405 6.861247 4.186386 11.334237 6.941954 11 12 13 14 15 11 C 0.000000 12 C 2.525048 0.000000 13 C 3.336651 1.553674 0.000000 14 C 4.762018 2.550961 1.564253 0.000000 15 C 5.833528 3.921585 2.559092 1.535412 0.000000 16 C 5.437249 2.966199 2.521813 1.506224 2.487760 17 C 7.212059 4.770289 4.811748 3.916942 4.686581 18 C 6.651910 4.352447 4.260658 3.669834 4.361299 19 C 10.305338 8.899161 8.902507 8.914160 9.277608 20 C 7.349640 5.317598 5.267879 4.932936 5.495856 21 C 8.317369 6.335384 6.496859 6.138671 6.788352 22 C 9.186173 7.409469 7.560901 7.335614 7.902846 23 C 9.189584 7.608028 7.598959 7.531715 7.942820 24 C 8.321215 6.784908 6.581390 6.591844 6.877735 25 C 7.358489 5.597853 5.332370 5.231993 5.567018 26 C 3.216641 2.511585 1.526222 2.538021 3.006094 27 C 3.580987 3.564154 2.532111 3.629935 3.685472 28 C 4.220079 4.699084 3.806072 4.780683 4.691482 29 C 4.542608 5.060217 4.349727 5.134351 5.134154 30 C 4.255324 4.381198 3.848755 4.428242 4.667660 31 C 3.599578 3.107417 2.563102 3.124942 3.631293 32 H 3.129123 4.455203 5.201341 6.626745 7.606029 33 H 1.080600 2.859958 3.521857 4.816878 5.830570 34 H 4.312364 2.637351 1.925018 2.510563 3.102150 35 H 4.890751 2.755412 2.167088 1.092520 2.155599 36 H 8.137475 5.728502 5.870752 4.953815 5.686731 37 H 8.555550 6.479686 6.782069 6.302949 7.068865 38 H 10.014239 8.261231 8.516996 8.265714 8.884539 39 H 8.574081 7.250926 6.928404 7.068220 7.214769 40 H 6.824454 5.132106 4.629068 4.609123 4.786287 41 H 3.866327 3.800727 2.722472 3.871732 3.835286 42 H 5.366266 6.104476 5.432532 6.186597 6.103245 43 H 4.921722 5.064290 4.697785 5.102198 5.381233 44 H 2.748682 1.090824 2.189080 2.815678 4.233290 45 H 3.312151 1.090552 2.180849 2.756630 4.192767 46 H 5.999106 4.214081 2.776066 2.167621 1.091814 47 H 6.796002 4.718348 3.511375 2.173254 1.092586 48 H 5.799724 4.243696 2.823070 2.173452 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432098 0.000000 18 C 2.226414 1.365929 0.000000 19 C 7.736594 6.614968 5.704194 0.000000 20 C 3.596195 2.537580 1.474790 4.229505 0.000000 21 C 4.717063 3.035908 2.503721 3.720475 1.399705 22 C 5.972926 4.412317 3.775668 2.453981 2.420680 23 C 6.317344 5.203719 4.268162 1.436045 2.793461 24 C 5.537440 4.938064 3.764288 2.455220 2.420248 25 C 4.154591 3.755581 2.486375 3.722107 1.399243 26 C 3.866638 6.242958 5.753683 10.278339 6.758731 27 C 4.884787 7.246054 6.565733 10.526839 7.380038 28 C 6.140776 8.539160 7.919685 11.864952 8.761944 29 C 6.585640 8.989628 8.556586 12.904591 9.549836 30 C 5.872352 8.207777 7.956109 12.711703 9.085141 31 C 4.525008 6.841396 6.597632 11.465439 7.750628 32 H 6.780121 7.967140 7.062773 8.829319 7.133071 33 H 5.700985 7.616147 7.188934 11.217222 8.037826 34 H 2.481456 4.224673 3.204918 7.087583 3.796194 35 H 2.119677 4.264082 4.328120 9.794124 5.699114 36 H 3.490833 1.079675 2.207524 6.609710 2.938129 37 H 4.822452 2.754798 2.728499 4.585929 2.160052 38 H 6.860765 5.079423 4.649803 2.673089 3.404079 39 H 6.179332 5.874729 4.633346 2.675281 3.403526 40 H 3.775060 4.020401 2.684440 4.596271 2.149503 41 H 4.907967 7.152631 6.297683 9.772787 6.925309 42 H 7.651326 10.057708 9.634831 13.924524 10.622263 43 H 6.514089 8.762530 8.651973 13.599483 9.855875 44 H 3.363578 5.099518 4.956026 9.799540 6.064776 45 H 2.570081 3.919410 3.501508 8.039326 4.420463 46 H 2.772296 4.812588 4.207073 8.592421 5.106257 47 H 2.698651 4.503718 4.415946 9.461252 5.608200 48 H 3.440154 5.717966 5.414206 10.252423 6.540148 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787035 2.424270 1.398646 0.000000 25 C 2.412891 2.787965 2.408520 1.386190 0.000000 26 C 8.012391 9.052205 9.014331 7.922893 6.718075 27 C 8.692194 9.598422 9.362283 8.158950 7.080188 28 C 10.075423 10.982309 10.724389 9.501435 8.446345 29 C 10.825209 11.831752 11.701240 10.534139 9.397738 30 C 10.295083 11.401608 11.433219 10.360078 9.134893 31 C 8.937245 10.067688 10.158371 9.135108 7.878125 32 H 7.880664 8.312378 8.045281 7.305416 6.819463 33 H 9.037360 9.992144 10.050177 9.160624 8.115540 34 H 5.110771 5.994719 5.835182 4.726531 3.549317 35 H 6.792878 8.061752 8.388445 7.536637 6.163727 36 H 2.942332 4.260809 5.270722 5.277415 4.277915 37 H 1.084642 2.134099 3.386309 3.871405 3.400321 38 H 2.147902 1.083961 2.155577 3.405547 3.871891 39 H 3.871033 3.405682 2.155057 1.084010 2.148111 40 H 3.393799 3.871534 3.392014 2.143656 1.083586 41 H 8.256342 9.047692 8.679509 7.423595 6.446532 42 H 11.903561 12.899153 12.741062 11.554552 10.439762 43 H 11.018275 12.176956 12.292387 11.265992 10.008180 44 H 7.000279 8.154322 8.478772 7.726747 6.501410 45 H 5.337051 6.428636 6.730451 6.030527 4.854735 46 H 6.465672 7.451490 7.321087 6.159198 4.928397 47 H 6.815258 7.970400 8.111021 7.135575 5.820519 48 H 7.845775 8.947532 8.940245 7.825746 6.543679 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406046 1.385569 0.000000 29 C 2.823989 2.428309 1.385239 0.000000 30 C 2.442495 2.786106 2.381924 1.390372 0.000000 31 C 1.394704 2.379137 2.721585 2.393540 1.384111 32 H 5.588923 5.528866 6.322309 7.096146 7.144057 33 H 3.023871 3.480758 3.855849 3.864155 3.446820 34 H 3.197696 3.607141 4.991976 5.875998 5.636103 35 H 2.754832 4.036865 4.995679 5.051044 4.095075 36 H 7.296126 8.320894 9.608748 10.028336 9.201699 37 H 8.305426 9.125499 10.493650 11.128489 10.474168 38 H 10.022581 10.613342 11.997830 12.816878 12.341055 39 H 8.154165 8.206647 9.497128 10.623066 10.590106 40 H 5.914807 6.162660 7.507494 8.508193 8.336343 41 H 2.145051 1.081631 2.146787 3.402988 3.867630 42 H 3.906948 3.403544 2.146330 1.083172 2.163022 43 H 3.409392 3.869068 3.378802 2.163071 1.083479 44 H 2.742152 3.978666 4.912154 4.969547 4.043624 45 H 3.460854 4.470135 5.690292 6.118090 5.425914 46 H 3.332845 3.680780 4.777228 5.484142 5.256091 47 H 4.013264 4.746146 5.673354 5.998721 5.435556 48 H 2.670765 3.206882 3.962232 4.280332 3.887556 31 32 33 34 35 31 C 0.000000 32 H 6.439301 0.000000 33 H 2.994044 4.160182 0.000000 34 H 4.436746 4.953875 4.880601 0.000000 35 H 2.819287 7.125983 4.743003 3.509937 0.000000 36 H 7.838035 8.776058 8.548870 5.263597 5.209426 37 H 9.094983 8.333281 9.212303 5.639357 6.803624 38 H 10.992943 9.053940 10.826239 7.014413 8.929232 39 H 9.440596 7.361123 9.436550 5.011127 8.075653 40 H 7.136936 6.476340 7.538029 2.776097 5.624016 41 H 3.366579 5.174840 4.046864 3.163929 4.519923 42 H 3.386851 7.860245 4.626322 6.928851 6.059038 43 H 2.134961 7.939478 3.984781 6.557967 4.567199 44 H 2.809896 5.157850 2.720523 3.624603 2.574987 45 H 4.109263 4.588681 3.806987 2.528570 3.066304 46 H 4.263117 7.366524 6.151076 2.671125 3.060887 47 H 4.439943 8.572609 6.761872 3.918983 2.516909 48 H 3.085663 7.837929 5.633302 3.762748 2.474272 36 37 38 39 40 36 H 0.000000 37 H 2.338233 0.000000 38 H 4.727923 2.459884 0.000000 39 H 6.287932 4.955357 4.299523 0.000000 40 H 4.743022 4.295672 4.955467 2.474559 0.000000 41 H 8.228344 8.801398 10.084885 7.368748 5.484499 42 H 11.092435 12.211630 13.888624 11.603147 9.530667 43 H 9.706892 11.113193 13.084362 11.548796 9.251549 44 H 5.990063 6.999163 8.950227 8.253327 6.082844 45 H 4.825515 5.436417 7.240179 6.608325 4.563846 46 H 5.823951 6.904205 8.479741 6.379597 4.038335 47 H 5.396155 7.008584 8.906374 7.545347 5.146806 48 H 6.715970 8.127193 9.939002 8.087391 5.699920 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950663 2.521034 0.000000 44 H 4.460357 5.966009 4.524068 0.000000 45 H 4.538955 7.172965 6.080349 1.773375 0.000000 46 H 3.519425 6.445448 6.091162 4.761647 4.401865 47 H 4.914045 6.919840 6.017107 4.919044 4.847793 48 H 3.562923 5.182907 4.587301 4.429185 4.751798 46 47 48 46 H 0.000000 47 H 1.776675 0.000000 48 H 1.773576 1.771997 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327606 0.0729491 0.0654665 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5755698147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5331191015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000109 -0.000019 0.000027 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 9.10D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 3613 3365. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1620 1404. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 0.000001827 0.000000003 0.000001805 2 9 -0.000000947 0.000001826 0.000001096 3 9 -0.000000052 0.000001153 0.000000319 4 8 0.000000534 0.000000354 -0.000001175 5 7 0.000002304 0.000001572 0.000000039 6 7 0.000000441 -0.000000839 0.000002515 7 7 -0.000000007 0.000000600 0.000002291 8 7 0.000003003 -0.000000838 0.000000043 9 7 0.000000463 -0.000002199 0.000000412 10 6 0.000000597 -0.000002824 -0.000001193 11 6 -0.000000255 0.000000421 0.000000532 12 6 -0.000000245 -0.000002360 0.000001211 13 6 -0.000002115 0.000001010 -0.000001140 14 6 0.000001099 0.000001766 0.000000424 15 6 -0.000001195 0.000001498 -0.000000485 16 6 -0.000001553 -0.000001069 -0.000001617 17 6 -0.000001045 -0.000001008 0.000000246 18 6 -0.000001836 0.000001523 0.000000951 19 6 -0.000000855 -0.000002668 -0.000002287 20 6 0.000000050 -0.000001580 -0.000000726 21 6 -0.000001365 -0.000000232 -0.000000826 22 6 0.000000625 -0.000001158 0.000001187 23 6 -0.000000583 -0.000000029 -0.000000152 24 6 0.000001084 -0.000000683 -0.000002610 25 6 -0.000001671 -0.000000956 -0.000001334 26 6 0.000002371 0.000000200 0.000003890 27 6 -0.000000019 0.000000232 0.000000209 28 6 -0.000002511 0.000000578 -0.000001644 29 6 0.000001663 0.000001618 0.000001305 30 6 0.000000382 0.000001593 -0.000001070 31 6 -0.000001726 0.000001273 -0.000000809 32 1 -0.000000073 -0.000000585 0.000000391 33 1 0.000000160 0.000000382 -0.000000972 34 1 -0.000000605 -0.000000175 -0.000000037 35 1 -0.000000311 0.000000467 0.000000041 36 1 0.000000900 -0.000000221 -0.000000218 37 1 0.000000436 -0.000000815 -0.000000547 38 1 -0.000000158 -0.000001704 -0.000000673 39 1 -0.000000179 -0.000001388 -0.000001256 40 1 -0.000000401 -0.000000603 -0.000000915 41 1 0.000000345 0.000000031 0.000000464 42 1 -0.000000492 0.000001263 0.000001182 43 1 0.000000262 0.000001241 0.000001104 44 1 0.000001491 0.000000525 0.000000250 45 1 0.000000813 0.000000526 -0.000000013 46 1 -0.000000306 0.000000428 0.000000359 47 1 -0.000000343 0.000001067 -0.000000534 48 1 -0.000000004 0.000000783 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003890 RMS 0.000001196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003309 RMS 0.000000678 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= 8.89D-10 DEPred=-3.82D-11 R=-2.33D+01 Trust test=-2.33D+01 RLast= 5.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00050 0.00184 0.00309 0.00408 0.00520 Eigenvalues --- 0.00645 0.00673 0.00814 0.01017 0.01111 Eigenvalues --- 0.01462 0.01549 0.01635 0.01757 0.01895 Eigenvalues --- 0.01946 0.01965 0.01979 0.02034 0.02108 Eigenvalues --- 0.02123 0.02143 0.02186 0.02240 0.02307 Eigenvalues --- 0.02383 0.02419 0.02470 0.02677 0.02932 Eigenvalues --- 0.03307 0.03442 0.03742 0.04126 0.04180 Eigenvalues --- 0.04536 0.04685 0.04944 0.05210 0.05321 Eigenvalues --- 0.05434 0.05617 0.05970 0.06290 0.07063 Eigenvalues --- 0.07498 0.07844 0.08176 0.08525 0.10050 Eigenvalues --- 0.11016 0.11884 0.12124 0.12532 0.13510 Eigenvalues --- 0.13781 0.14032 0.14287 0.14362 0.14676 Eigenvalues --- 0.15039 0.15379 0.15594 0.16014 0.16141 Eigenvalues --- 0.16610 0.16902 0.18038 0.18412 0.18795 Eigenvalues --- 0.19165 0.19914 0.20224 0.20540 0.21386 Eigenvalues --- 0.21830 0.22374 0.22516 0.22641 0.23078 Eigenvalues --- 0.23782 0.24042 0.24631 0.25010 0.26009 Eigenvalues --- 0.27158 0.27761 0.28601 0.29493 0.29605 Eigenvalues --- 0.30746 0.31636 0.32273 0.32391 0.33278 Eigenvalues --- 0.33378 0.33712 0.33956 0.34317 0.34475 Eigenvalues --- 0.34888 0.35251 0.35413 0.35476 0.35508 Eigenvalues --- 0.35610 0.35749 0.35802 0.36208 0.36459 Eigenvalues --- 0.36720 0.36866 0.37353 0.38651 0.39005 Eigenvalues --- 0.40028 0.40971 0.41688 0.42346 0.43012 Eigenvalues --- 0.43903 0.44980 0.46048 0.46316 0.47237 Eigenvalues --- 0.48053 0.48339 0.48639 0.49396 0.50094 Eigenvalues --- 0.51096 0.51749 0.52601 0.53837 0.57615 Eigenvalues --- 0.60131 0.63590 1.24417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 246 245 244 243 242 RFO step: Lambda=-2.60237651D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04205 0.87727 0.10493 0.06588 -0.09014 Iteration 1 RMS(Cart)= 0.00011487 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 3.27890 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00001 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64962 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46041 0.00000 0.00001 0.00000 0.00001 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19098 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93602 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06085 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95601 0.00000 0.00000 0.00000 -0.00001 2.95600 R22 2.88414 0.00000 0.00000 0.00000 -0.00001 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78695 0.00000 0.00000 0.00000 -0.00001 2.78694 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64506 0.00000 0.00000 0.00000 0.00000 2.64505 R34 2.64419 0.00000 0.00000 0.00000 -0.00001 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00001 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63561 0.00000 0.00001 0.00000 0.00001 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 -0.00001 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 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-0.02554 0.00000 0.00000 -0.00001 -0.00001 -0.02555 D106 3.10530 0.00000 -0.00001 -0.00001 -0.00002 3.10528 D107 -3.13266 0.00000 -0.00001 0.00000 -0.00001 -3.13267 D108 -0.00183 0.00000 -0.00002 0.00000 -0.00002 -0.00185 D109 3.14049 0.00000 -0.00001 0.00000 -0.00001 3.14048 D110 0.00072 0.00000 0.00001 0.00000 0.00001 0.00073 D111 0.00824 0.00000 0.00000 0.00001 0.00000 0.00825 D112 -3.13153 0.00000 0.00002 0.00001 0.00002 -3.13150 D113 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14111 D114 -0.00088 0.00000 0.00001 0.00000 0.00001 -0.00087 D115 -0.00134 0.00000 -0.00002 0.00000 -0.00002 -0.00136 D116 3.13889 0.00000 -0.00001 -0.00001 -0.00002 3.13887 D117 0.00037 0.00000 0.00001 0.00001 0.00002 0.00039 D118 3.14129 0.00000 0.00001 0.00000 0.00001 3.14130 D119 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13226 0.00000 0.00000 0.00000 -0.00001 3.13226 D122 0.00123 0.00000 0.00001 0.00000 0.00001 0.00123 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13971 0.00000 0.00001 0.00000 0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000632 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-6.834371D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989293 7.925894 6.668454 2 9 0 -2.028058 10.802619 2.837259 3 9 0 2.391050 9.503362 -0.018422 4 8 0 1.075297 8.397804 4.446928 5 7 0 1.120148 11.156051 5.091843 6 7 0 2.129758 10.893249 5.951684 7 7 0 2.734192 12.507186 4.485909 8 7 0 -0.506309 7.357960 6.483825 9 7 0 3.780782 4.283884 11.991834 10 6 0 3.069062 11.727998 5.548384 11 6 0 1.502098 12.113174 4.226182 12 6 0 -0.106731 10.393207 5.136830 13 6 0 -0.065846 9.168230 4.182020 14 6 0 -1.361380 8.310774 4.364333 15 6 0 -1.360481 7.093231 3.428879 16 6 0 -1.492530 7.854237 5.793700 17 6 0 -2.206028 7.240172 8.036234 18 6 0 -0.887197 7.011804 7.763672 19 6 0 2.993730 4.748826 11.278650 20 6 0 0.112508 6.436681 8.682813 21 6 0 -0.104909 6.412610 10.065318 22 6 0 0.834172 5.857634 10.919682 23 6 0 2.016741 5.323064 10.396623 24 6 0 2.249653 5.351333 9.017795 25 6 0 1.301610 5.905116 8.171590 26 6 0 0.050716 9.656778 2.740814 27 6 0 1.176460 9.341423 1.982417 28 6 0 1.295307 9.822019 0.688312 29 6 0 0.327054 10.619293 0.100334 30 6 0 -0.801622 10.940772 0.845905 31 6 0 -0.918369 10.458467 2.138003 32 1 0 4.028767 11.781390 6.042024 33 1 0 0.858245 12.485113 3.442081 34 1 0 0.938883 7.978456 5.313679 35 1 0 -2.220445 8.942568 4.126749 36 1 0 -2.753938 7.027338 8.941878 37 1 0 -1.006053 6.846900 10.484575 38 1 0 0.661382 5.844242 11.989699 39 1 0 3.168029 4.938924 8.615820 40 1 0 1.476371 5.924423 7.102364 41 1 0 1.956656 8.728649 2.413381 42 1 0 0.456233 10.978438 -0.913366 43 1 0 -1.590915 11.560770 0.437808 44 1 0 -0.943691 11.046108 4.885609 45 1 0 -0.221459 10.056442 6.167717 46 1 0 -0.473971 6.482391 3.610623 47 1 0 -2.250592 6.482304 3.596853 48 1 0 -1.354451 7.413701 2.384659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886468 0.000000 3 F 8.726443 5.419548 0.000000 4 O 4.656047 4.243228 4.784644 0.000000 5 N 5.459590 3.888351 5.519183 2.832994 0.000000 6 N 5.960171 5.195699 6.135326 3.098939 1.351925 7 N 7.649184 5.320021 5.424915 4.431757 2.190402 8 N 2.553791 5.242026 7.434827 2.780594 4.359870 9 N 9.350751 12.650802 13.168925 9.009417 10.095322 10 C 7.239767 5.846979 6.033079 4.034662 2.081782 11 C 6.608374 4.013560 5.061425 3.746314 1.345860 12 C 4.091781 3.024425 5.797185 2.419667 1.445402 13 C 4.033893 2.886155 4.877742 1.402120 2.487125 14 C 2.847315 2.997617 5.891651 2.439630 3.844848 15 C 3.720376 3.815132 5.636187 2.944716 5.042368 16 C 1.735116 4.209548 7.182101 2.950085 4.268567 17 C 1.718879 6.304923 9.546342 4.999033 5.921739 18 C 2.540448 6.319920 8.804303 4.095506 5.323804 19 C 8.194159 11.537931 12.271621 7.979214 9.101616 20 C 3.987051 7.603548 9.503041 4.766098 6.015218 21 C 4.706208 8.672688 10.838098 6.074552 6.981149 22 C 6.080257 9.898020 11.634317 6.957525 7.881542 23 C 6.762718 10.174965 11.228899 6.763078 7.935257 24 C 6.292402 9.285169 9.945480 5.617199 7.098142 25 C 4.975421 7.970403 9.011691 4.487519 6.090163 26 C 5.259655 2.375617 3.621337 2.354912 2.986443 27 C 6.427765 3.624194 2.346234 2.640921 3.600635 28 C 7.597051 4.077292 1.342262 4.025418 4.604499 29 C 7.835353 3.615373 2.349358 4.938397 5.082546 30 C 6.912125 2.342802 3.606433 4.791334 4.665569 31 C 5.588169 1.356027 4.063821 3.681327 3.656138 32 H 8.031839 6.921968 6.678364 4.766127 3.123132 33 H 6.782294 3.395194 4.818237 4.214608 2.134646 34 H 4.155568 4.786574 5.732838 0.972481 3.190482 35 H 2.843416 2.271472 6.225979 3.355771 4.121950 36 H 2.455862 7.214294 10.624904 6.061832 6.846721 37 H 4.433989 8.670274 11.353857 6.571949 7.222955 38 H 6.780587 10.751082 12.671854 7.974046 8.718153 39 H 7.115254 9.735195 9.797344 5.807154 7.434036 40 H 4.912874 7.366746 8.021910 3.651002 5.615961 41 H 6.573620 4.512092 2.588927 2.240885 3.710281 42 H 8.869818 4.502200 2.592352 5.981276 6.044408 43 H 7.347703 2.554066 4.505232 5.760737 5.401270 44 H 4.135065 2.330425 6.127812 3.358909 2.077030 45 H 3.528580 3.861675 6.737910 2.719150 2.041214 46 H 4.214366 4.655926 5.523095 2.601624 5.155418 47 H 3.473379 4.392223 6.613761 3.931069 5.953217 48 H 4.613670 3.484732 4.916325 3.335429 5.240007 6 7 8 9 10 6 N 0.000000 7 N 2.262439 0.000000 8 N 4.441879 6.403674 0.000000 9 N 9.104559 11.182887 7.626746 0.000000 10 C 1.319754 1.359458 5.723247 9.871141 0.000000 11 C 2.204434 1.319378 5.634067 11.260352 2.086134 12 C 2.432264 3.600479 3.344665 9.971342 3.469395 13 C 3.305764 4.368202 2.961315 9.982313 4.271652 14 C 4.623516 5.865012 2.476135 10.041735 5.719110 15 C 5.743383 6.869830 3.183141 10.375414 6.752349 16 C 4.730911 6.420703 1.301997 8.886625 5.989518 17 C 6.040642 8.046864 2.304972 7.760689 7.359114 18 C 5.239364 7.352375 1.379460 6.863594 6.542322 19 C 8.177833 10.315079 6.484459 1.159419 9.030530 20 C 5.602620 7.831875 2.463177 5.388913 6.823774 21 C 6.480111 8.736942 3.725842 4.831307 7.663559 22 C 7.191450 9.445636 4.870801 3.508377 8.264789 23 C 7.127217 9.330750 5.081002 2.595464 8.101604 24 C 6.334686 8.484044 4.247691 3.511227 7.305484 25 C 5.522254 7.695705 2.868428 4.834144 6.626542 26 C 4.020069 4.286166 4.427750 11.329729 4.613330 27 C 4.367152 4.326205 5.198894 11.513020 4.689755 28 C 5.435709 4.868496 6.550220 12.830360 5.513553 29 C 6.128873 5.347122 7.216629 13.909472 6.199120 30 C 5.887633 5.310862 6.686545 13.767510 6.141272 31 C 4.901456 4.801157 5.354353 12.542148 5.398334 32 H 2.098378 2.150395 6.350499 9.574671 1.080539 33 H 3.232473 2.146914 6.115710 12.202444 3.146021 34 H 3.212670 4.941430 1.960315 8.143955 4.318774 35 H 5.104880 6.114239 3.317386 10.935155 6.144798 36 H 6.909198 8.944494 3.347115 7.715655 8.217015 37 H 6.837643 9.056063 4.064103 5.635128 8.049700 38 H 8.006636 10.246865 5.828336 3.487890 9.050196 39 H 6.605272 8.632669 4.888548 3.493138 7.450536 40 H 5.142004 7.194492 2.523616 5.648769 6.215545 41 H 4.151511 4.379186 4.951111 10.715883 4.479039 42 H 7.066601 6.056264 8.291729 14.913547 7.010202 43 H 6.685194 5.999115 7.442735 14.673232 6.918190 44 H 3.256680 3.977603 4.043270 10.887917 4.123885 45 H 2.505023 4.191718 2.731825 9.124730 3.742353 46 H 5.631664 6.881613 3.003824 9.653034 6.620000 47 H 6.647490 7.870050 3.484810 10.568171 7.721690 48 H 6.080348 6.861183 4.186360 11.334205 6.941886 11 12 13 14 15 11 C 0.000000 12 C 2.525054 0.000000 13 C 3.336629 1.553673 0.000000 14 C 4.762021 2.550965 1.564250 0.000000 15 C 5.833514 3.921584 2.559086 1.535411 0.000000 16 C 5.437229 2.966191 2.521808 1.506226 2.487759 17 C 7.211993 4.770244 4.811731 3.916947 4.686605 18 C 6.651808 4.352392 4.260636 3.669834 4.361314 19 C 10.305139 8.899093 8.902488 8.914159 9.277624 20 C 7.349496 5.317533 5.267856 4.932934 5.495870 21 C 8.317115 6.335231 6.496780 6.138646 6.788374 22 C 9.185904 7.409325 7.560831 7.335594 7.902869 23 C 9.189385 7.607951 7.598932 7.531709 7.942832 24 C 8.321111 6.784904 6.581410 6.591855 6.877737 25 C 7.358426 5.597871 5.332403 5.232009 5.567015 26 C 3.216630 2.511575 1.526218 2.538023 3.006108 27 C 3.580939 3.564147 2.532108 3.629930 3.685470 28 C 4.220034 4.699072 3.806071 4.780689 4.691503 29 C 4.542580 5.060195 4.349726 5.134371 5.134209 30 C 4.255341 4.381180 3.848758 4.428268 4.667724 31 C 3.599612 3.107406 2.563106 3.124962 3.631340 32 H 3.129124 4.455196 5.201353 6.626727 7.606008 33 H 1.080602 2.859969 3.521813 4.816886 5.830549 34 H 4.312279 2.637347 1.925017 2.510558 3.102124 35 H 4.890803 2.755431 2.167089 1.092521 2.155599 36 H 8.137405 5.728454 5.870733 4.953821 5.686759 37 H 8.555230 6.479464 6.781944 6.302900 7.068886 38 H 10.013916 8.261047 8.516901 8.265685 8.884568 39 H 8.574037 7.250974 6.928460 7.068243 7.214763 40 H 6.824494 5.132209 4.629160 4.609156 4.786266 41 H 3.866249 3.800722 2.722468 3.871719 3.835262 42 H 5.366229 6.104448 5.432530 6.186620 6.103308 43 H 4.921754 5.064269 4.697788 5.102231 5.381311 44 H 2.748701 1.090823 2.189081 2.815714 4.233322 45 H 3.312153 1.090552 2.180855 2.756623 4.192758 46 H 5.999124 4.214102 2.776111 2.167616 1.091814 47 H 6.795987 4.718350 3.511372 2.173252 1.092586 48 H 5.799666 4.243666 2.823009 2.173453 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226412 1.365927 0.000000 19 C 7.736587 6.614949 5.704185 0.000000 20 C 3.596191 2.537572 1.474787 4.229499 0.000000 21 C 4.717043 3.035908 2.503713 3.720472 1.399703 22 C 5.972910 4.412312 3.775661 2.453977 2.420677 23 C 6.317335 5.203702 4.268153 1.436046 2.793455 24 C 5.537441 4.938042 3.764281 2.455225 2.420244 25 C 4.154594 3.755558 2.486369 3.722109 1.399240 26 C 3.866637 6.242945 5.753666 10.278325 6.758713 27 C 4.884783 7.246046 6.565723 10.526840 7.380029 28 C 6.140781 8.539160 7.919682 11.864957 8.761939 29 C 6.585654 8.989632 8.556584 12.904584 9.549828 30 C 5.872370 8.207779 7.956106 12.711690 9.085131 31 C 4.525019 6.841390 6.597621 11.465423 7.750613 32 H 6.780038 7.966944 7.062558 8.828959 7.132795 33 H 5.700988 7.616129 7.188868 11.217051 8.037719 34 H 2.481455 4.224669 3.204910 7.087580 3.796186 35 H 2.119682 4.264087 4.328119 9.794120 5.699110 36 H 3.490837 1.079674 2.207518 6.609675 2.938112 37 H 4.822416 2.754810 2.728486 4.585928 2.160048 38 H 6.860745 5.079424 4.649796 2.673083 3.404077 39 H 6.179338 5.874704 4.633340 2.675290 3.403523 40 H 3.775071 4.020370 2.684433 4.596278 2.149500 41 H 4.907957 7.152621 6.297673 9.772795 6.925301 42 H 7.651343 10.057714 9.634832 13.924519 10.622258 43 H 6.514112 8.762535 8.651971 13.599464 9.855864 44 H 3.363613 5.099518 4.956011 9.799490 6.064745 45 H 2.570061 3.919342 3.501443 8.039270 4.420397 46 H 2.772228 4.812514 4.207000 8.592371 5.106189 47 H 2.698703 4.503827 4.416062 9.461388 5.608326 48 H 3.440160 5.718007 5.414207 10.252381 6.540129 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407960 1.399223 0.000000 24 C 2.787036 2.424273 1.398647 0.000000 25 C 2.412892 2.787967 2.408520 1.386190 0.000000 26 C 8.012316 9.052137 9.014308 7.922921 6.718113 27 C 8.692130 9.598367 9.362272 8.158989 7.080235 28 C 10.075362 10.982255 10.724383 9.501479 8.446398 29 C 10.825141 11.831689 11.701225 10.534178 9.397787 30 C 10.295010 11.401539 11.433199 10.360111 9.134938 31 C 8.937169 10.067618 10.158348 9.135136 7.878165 32 H 7.880226 8.311911 8.044921 7.305210 6.819314 33 H 9.037158 9.991925 10.050011 9.160536 8.115491 34 H 5.110718 5.994674 5.835170 4.726560 3.549362 35 H 6.792848 8.061727 8.388437 7.536649 6.163743 36 H 2.942340 4.260804 5.270694 5.277374 4.277873 37 H 1.084641 2.134103 3.386311 3.871406 3.400318 38 H 2.147903 1.083961 2.155578 3.405551 3.871892 39 H 3.871035 3.405686 2.155060 1.084011 2.148112 40 H 3.393798 3.871537 3.392016 2.143658 1.083586 41 H 8.256284 9.047644 8.679504 7.423638 6.446581 42 H 11.903494 12.899089 12.741048 11.554593 10.439813 43 H 11.018200 12.176884 12.292363 11.266022 10.008223 44 H 7.000160 8.154207 8.478719 7.726763 6.501450 45 H 5.336889 6.428492 6.730383 6.030538 4.854766 46 H 6.465614 7.451437 7.321031 6.159134 4.928322 47 H 6.815413 7.970559 8.111156 7.135679 5.820611 48 H 7.845767 8.947516 8.940206 7.825690 6.543628 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406050 1.385571 0.000000 29 C 2.823992 2.428308 1.385236 0.000000 30 C 2.442499 2.786105 2.381922 1.390372 0.000000 31 C 1.394708 2.379138 2.721586 2.393541 1.384112 32 H 5.588994 5.528969 6.322434 7.096255 7.144154 33 H 3.023798 3.480612 3.855689 3.864029 3.446777 34 H 3.197693 3.607136 4.991972 5.875995 5.636105 35 H 2.754829 4.036856 4.995678 5.051057 4.095097 36 H 7.296112 8.320884 9.608746 10.028338 9.201701 37 H 8.305301 9.125388 10.493540 11.128369 10.474042 38 H 10.022486 10.613259 11.997747 12.816782 12.340954 39 H 8.154231 8.206728 9.497215 10.623147 10.590179 40 H 5.914904 6.162767 7.507603 8.508300 8.336444 41 H 2.145051 1.081632 2.146789 3.402987 3.867630 42 H 3.906950 3.403543 2.146328 1.083171 2.163019 43 H 3.409395 3.869068 3.378800 2.163070 1.083478 44 H 2.742121 3.978632 4.912109 4.969489 4.043574 45 H 3.460849 4.470141 5.690292 6.118072 5.425893 46 H 3.332957 3.680902 4.777381 5.484317 5.256252 47 H 4.013242 4.746119 5.673333 5.998715 5.435547 48 H 2.670718 3.206777 3.962171 4.280352 3.887623 31 32 33 34 35 31 C 0.000000 32 H 6.439383 0.000000 33 H 2.994039 4.160185 0.000000 34 H 4.436750 4.953804 4.880505 0.000000 35 H 2.819301 7.125997 4.743071 3.509938 0.000000 36 H 7.838028 8.775834 8.548857 5.263590 5.209433 37 H 9.094854 8.332759 9.212045 5.639270 6.803567 38 H 10.992843 9.053389 10.825973 7.014351 8.929196 39 H 9.440663 7.361022 9.436506 5.011186 8.075678 40 H 7.137031 6.476350 7.538063 2.776210 5.624050 41 H 3.366581 5.174932 4.046696 3.163919 4.519908 42 H 3.386850 7.860355 4.626186 6.928848 6.059054 43 H 2.134961 7.939568 3.984778 6.557970 4.567229 44 H 2.809858 5.157835 2.720566 3.624612 2.575044 45 H 4.109246 4.588646 3.807006 2.528596 3.066302 46 H 4.263247 7.366530 6.151087 2.671099 3.060887 47 H 4.439924 8.572603 6.761844 3.919019 2.516863 48 H 3.085709 7.837861 5.633238 3.762644 2.474320 36 37 38 39 40 36 H 0.000000 37 H 2.338284 0.000000 38 H 4.727932 2.459891 0.000000 39 H 6.287883 4.955359 4.299527 0.000000 40 H 4.742969 4.295666 4.955470 2.474563 0.000000 41 H 8.228332 8.801296 10.084811 7.368833 5.484608 42 H 11.092441 12.211509 13.888526 11.603231 9.530776 43 H 9.706897 11.113064 13.084255 11.548865 9.251647 44 H 5.990061 6.998976 8.950071 8.253388 6.082957 45 H 4.825442 5.436176 7.239994 6.608391 4.563965 46 H 5.823874 6.904144 8.479692 6.379534 4.038245 47 H 5.396269 7.008747 8.906548 7.545430 5.146853 48 H 6.716024 8.127195 9.938993 8.087319 5.699847 41 42 43 44 45 41 H 0.000000 42 H 4.287198 0.000000 43 H 4.950663 2.521031 0.000000 44 H 4.460330 5.965943 4.524016 0.000000 45 H 4.538972 7.172941 6.080319 1.773375 0.000000 46 H 3.519520 6.445634 6.091326 4.761695 4.401856 47 H 4.914022 6.919841 6.017105 4.919064 4.847802 48 H 3.562772 5.182942 4.587409 4.429205 4.751766 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773576 1.772000 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327623 0.0729500 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5807911955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5383404091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000118 0.000010 -0.000022 Rot= 1.000000 -0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 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 4.06D-15 for 1368 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1286 223. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000166 0.000000338 0.000000137 2 9 0.000001123 0.000000545 0.000000233 3 9 0.000000170 0.000000784 -0.000000276 4 8 0.000001149 -0.000000310 -0.000001026 5 7 0.000000669 -0.000001347 0.000000914 6 7 0.000000251 0.000000015 0.000000211 7 7 0.000001531 0.000000277 0.000000557 8 7 -0.000000316 0.000000235 -0.000000200 9 7 0.000000500 -0.000002326 -0.000000814 10 6 -0.000000228 -0.000000860 0.000000428 11 6 0.000000006 0.000000044 0.000001130 12 6 0.000000204 -0.000000054 0.000001323 13 6 -0.000000662 0.000001324 0.000000479 14 6 -0.000000070 0.000001058 0.000000293 15 6 -0.000000828 0.000000923 0.000000209 16 6 -0.000000389 -0.000000019 -0.000000119 17 6 -0.000000293 0.000000303 -0.000000570 18 6 -0.000000256 -0.000000746 -0.000000655 19 6 -0.000000991 -0.000001561 -0.000000956 20 6 -0.000000428 -0.000000025 -0.000000546 21 6 -0.000001096 -0.000000415 0.000000338 22 6 0.000000584 -0.000001511 0.000000612 23 6 -0.000000010 -0.000000965 -0.000001291 24 6 0.000000785 -0.000001747 -0.000001187 25 6 0.000000694 -0.000001302 -0.000001948 26 6 0.000000339 0.000001261 -0.000000395 27 6 0.000000295 0.000000692 -0.000000086 28 6 -0.000000637 0.000000419 0.000001670 29 6 -0.000000188 0.000001456 -0.000000141 30 6 -0.000000032 0.000001523 0.000001352 31 6 -0.000001112 0.000001063 0.000000586 32 1 0.000000948 -0.000000722 0.000000329 33 1 0.000000388 0.000000636 0.000000357 34 1 -0.000000433 0.000000028 0.000000258 35 1 0.000000018 0.000000747 0.000000179 36 1 0.000000054 -0.000000212 0.000000455 37 1 0.000000228 -0.000001137 -0.000000272 38 1 -0.000000084 -0.000001754 -0.000000595 39 1 -0.000000549 -0.000001132 -0.000000926 40 1 -0.000000312 -0.000000619 -0.000000563 41 1 -0.000000240 0.000000166 -0.000000033 42 1 -0.000000289 0.000001320 0.000000377 43 1 0.000000060 0.000001336 0.000000891 44 1 0.000000371 0.000000245 0.000000344 45 1 0.000000335 -0.000000071 -0.000000043 46 1 -0.000000173 0.000000319 -0.000000517 47 1 -0.000000324 0.000001045 -0.000000558 48 1 -0.000000594 0.000000731 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002326 RMS 0.000000770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001881 RMS 0.000000303 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-10 DEPred=-6.83D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00156 0.00267 0.00417 0.00476 0.00607 Eigenvalues --- 0.00712 0.00819 0.00944 0.01050 0.01439 Eigenvalues --- 0.01528 0.01588 0.01831 0.01859 0.01920 Eigenvalues --- 0.01931 0.01987 0.02018 0.02054 0.02104 Eigenvalues --- 0.02110 0.02176 0.02263 0.02276 0.02356 Eigenvalues --- 0.02405 0.02446 0.02584 0.02863 0.02925 Eigenvalues --- 0.03363 0.03639 0.03884 0.04222 0.04240 Eigenvalues --- 0.04554 0.04753 0.04987 0.05183 0.05420 Eigenvalues --- 0.05432 0.06007 0.06108 0.06444 0.06913 Eigenvalues --- 0.07650 0.08037 0.08345 0.08501 0.10449 Eigenvalues --- 0.11530 0.12344 0.12513 0.13146 0.13478 Eigenvalues --- 0.14001 0.14269 0.14299 0.14491 0.14737 Eigenvalues --- 0.15088 0.15366 0.15594 0.15900 0.16140 Eigenvalues --- 0.16476 0.17141 0.18237 0.18899 0.19239 Eigenvalues --- 0.19360 0.20187 0.20533 0.20686 0.21292 Eigenvalues --- 0.22039 0.22270 0.22411 0.22783 0.23415 Eigenvalues --- 0.23757 0.24197 0.24590 0.25158 0.26106 Eigenvalues --- 0.26881 0.28149 0.29056 0.29146 0.30228 Eigenvalues --- 0.31577 0.31770 0.32108 0.32944 0.32981 Eigenvalues --- 0.33676 0.33945 0.34338 0.34503 0.34570 Eigenvalues --- 0.35138 0.35351 0.35409 0.35514 0.35577 Eigenvalues --- 0.35722 0.35816 0.35922 0.36495 0.36702 Eigenvalues --- 0.37106 0.37296 0.38004 0.38545 0.39593 Eigenvalues --- 0.39948 0.41209 0.42116 0.42977 0.43604 Eigenvalues --- 0.44546 0.44614 0.46255 0.46541 0.47949 Eigenvalues --- 0.48384 0.48993 0.49523 0.50475 0.51003 Eigenvalues --- 0.51879 0.53096 0.53971 0.54973 0.57358 Eigenvalues --- 0.59016 0.63477 1.24755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 247 246 245 244 243 RFO step: Lambda=-4.26402884D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16156 0.04043 0.60133 0.05509 0.14159 Iteration 1 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24821 0.00000 0.00000 0.00000 0.00000 3.24821 R3 2.56252 0.00000 0.00000 0.00000 0.00000 2.56252 R4 2.53651 0.00000 0.00000 0.00000 0.00000 2.53651 R5 2.64962 0.00000 0.00000 0.00000 0.00000 2.64963 R6 1.83772 0.00000 0.00000 0.00000 0.00000 1.83772 R7 2.55477 0.00000 0.00000 0.00000 0.00000 2.55477 R8 2.54331 0.00000 0.00000 0.00000 0.00000 2.54331 R9 2.73141 0.00000 0.00000 0.00000 0.00000 2.73141 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49326 0.00000 0.00000 0.00000 0.00000 2.49326 R13 2.46042 0.00000 0.00000 0.00000 0.00000 2.46042 R14 2.60680 0.00000 0.00000 0.00000 0.00000 2.60680 R15 2.19099 0.00000 0.00000 0.00000 0.00000 2.19099 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R18 2.93602 0.00000 0.00000 0.00000 0.00000 2.93601 R19 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R20 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R21 2.95600 0.00000 0.00000 0.00000 0.00000 2.95600 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90151 0.00000 0.00000 0.00000 0.00000 2.90151 R24 2.84635 0.00000 0.00000 0.00000 0.00000 2.84635 R25 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58123 0.00000 0.00000 0.00000 0.00000 2.58123 R30 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78695 R32 2.71373 0.00000 0.00000 0.00000 0.00000 2.71373 R33 2.64505 0.00000 0.00000 0.00000 0.00000 2.64506 R34 2.64418 0.00000 0.00000 0.00000 0.00000 2.64418 R35 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R36 2.04968 0.00000 0.00000 0.00000 0.00000 2.04967 R37 2.64415 0.00000 0.00000 0.00000 0.00000 2.64415 R38 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R39 2.64306 0.00000 0.00000 0.00000 0.00000 2.64306 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R42 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R43 2.63338 0.00000 0.00000 0.00000 0.00000 2.63338 R44 2.63562 0.00000 0.00000 0.00000 0.00000 2.63562 R45 2.61835 0.00000 0.00000 0.00000 0.00000 2.61835 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62742 0.00000 0.00000 0.00000 0.00000 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61559 0.00000 0.00000 0.00000 0.00000 2.61559 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86624 0.00000 0.00000 0.00000 0.00000 1.86624 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 0.00000 0.00000 0.00000 0.00000 2.10773 A5 2.26041 0.00000 0.00000 0.00000 0.00000 2.26041 A6 1.78667 0.00000 0.00000 0.00000 0.00000 1.78667 A7 1.78515 0.00000 0.00000 0.00000 0.00000 1.78515 A8 1.95873 0.00000 0.00000 0.00000 0.00000 1.95873 A9 2.01091 0.00000 0.00000 0.00000 0.00000 2.01091 A10 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00000 0.00000 0.00000 0.00000 2.14409 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92898 0.00000 0.00000 0.00000 0.00000 1.92897 A19 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91615 0.00000 0.00000 0.00000 0.00000 1.91616 A22 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A25 1.90704 0.00000 0.00000 0.00000 0.00000 1.90705 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94248 0.00000 0.00000 0.00000 0.00000 1.94248 A28 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A29 1.88483 0.00000 0.00000 0.00000 0.00000 1.88483 A30 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A31 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A32 1.88934 0.00000 0.00000 0.00000 0.00000 1.88934 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.89976 0.00000 0.00000 0.00000 0.00000 1.89976 A37 1.89525 0.00000 0.00000 0.00000 0.00000 1.89525 A38 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A39 1.98442 0.00000 0.00000 0.00000 0.00000 1.98442 A40 2.14244 0.00000 0.00000 0.00000 0.00000 2.14244 A41 2.15625 0.00000 0.00000 0.00000 0.00000 2.15625 A42 1.92611 0.00000 0.00000 0.00000 0.00000 1.92611 A43 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24516 A45 1.99300 0.00000 0.00000 0.00000 0.00000 1.99300 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20847 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11413 0.00000 0.00000 0.00000 0.00000 2.11413 A49 2.09037 0.00000 0.00000 0.00000 0.00000 2.09037 A50 2.07869 0.00000 0.00000 0.00000 0.00000 2.07869 A51 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A52 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A53 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A54 2.08902 0.00000 0.00000 0.00000 0.00000 2.08902 A55 2.10087 0.00000 0.00000 0.00000 0.00000 2.10087 A56 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A57 2.09227 0.00000 0.00000 0.00000 0.00000 2.09227 A58 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A59 2.09618 0.00000 0.00000 0.00000 0.00000 2.09618 A60 2.08977 0.00000 0.00000 0.00000 0.00000 2.08977 A61 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A62 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A63 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A64 2.08381 0.00000 0.00000 0.00000 0.00000 2.08381 A65 2.09345 0.00000 0.00000 0.00000 0.00000 2.09345 A66 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A67 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09336 0.00000 0.00000 0.00000 0.00000 2.09336 A70 2.08756 0.00000 0.00000 0.00000 0.00000 2.08756 A71 2.10223 0.00000 0.00000 0.00000 0.00000 2.10223 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07574 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13663 0.00000 0.00000 0.00000 0.00000 2.13663 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.11998 0.00000 0.00000 0.00000 0.00000 2.11998 A78 2.08116 0.00000 0.00000 0.00000 0.00000 2.08116 A79 2.11964 0.00000 0.00000 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-1.06715 0.00000 -0.00001 0.00000 -0.00001 -1.06715 D52 -2.13478 0.00000 0.00000 0.00000 0.00000 -2.13478 D53 1.04231 0.00000 -0.00001 0.00000 -0.00001 1.04230 D54 1.00280 0.00000 -0.00001 0.00000 -0.00001 1.00279 D55 3.10063 0.00000 -0.00001 0.00000 -0.00001 3.10062 D56 -1.08979 0.00000 -0.00001 0.00000 -0.00001 -1.08979 D57 -1.13577 0.00000 -0.00001 0.00000 -0.00001 -1.13578 D58 0.96206 0.00000 -0.00001 0.00000 -0.00001 0.96206 D59 3.05483 0.00000 -0.00001 0.00000 -0.00001 3.05483 D60 3.08045 0.00000 -0.00001 0.00000 -0.00001 3.08044 D61 -1.10491 0.00000 -0.00001 0.00000 -0.00001 -1.10492 D62 0.98786 0.00000 -0.00001 0.00000 -0.00001 0.98785 D63 2.36430 0.00000 -0.00002 0.00000 -0.00002 2.36428 D64 -0.79066 0.00000 -0.00001 0.00000 -0.00001 -0.79067 D65 -1.77126 0.00000 -0.00002 0.00000 -0.00002 -1.77128 D66 1.35697 0.00000 -0.00001 0.00000 -0.00001 1.35696 D67 0.30441 0.00000 -0.00002 0.00000 -0.00002 0.30439 D68 -2.85054 0.00000 -0.00001 0.00000 -0.00001 -2.85055 D69 -0.01445 0.00000 0.00000 0.00000 0.00000 -0.01444 D70 3.13941 0.00000 0.00000 0.00000 0.00000 3.13940 D71 3.10242 0.00000 0.00001 0.00000 0.00001 3.10243 D72 -0.02691 0.00000 0.00000 0.00000 0.00000 -0.02691 D73 2.83034 0.00000 0.00000 0.00001 0.00000 2.83034 D74 -0.31031 0.00000 0.00000 0.00000 0.00000 -0.31031 D75 -0.32408 0.00000 0.00001 0.00001 0.00001 -0.32407 D76 2.81846 0.00000 0.00000 0.00001 0.00001 2.81847 D77 3.12988 0.00000 0.00000 0.00000 0.00000 3.12988 D78 -0.03200 0.00000 0.00000 0.00000 0.00000 -0.03199 D79 -0.01265 0.00000 0.00001 0.00000 0.00001 -0.01264 D80 3.10865 0.00000 0.00001 0.00000 0.00001 3.10866 D81 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D82 0.00279 0.00000 0.00000 0.00000 0.00000 0.00278 D83 0.00904 0.00000 -0.00001 0.00000 -0.00001 0.00903 D84 -3.13788 0.00000 0.00000 0.00000 -0.00001 -3.13789 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11427 0.00000 0.00000 0.00000 0.00000 -3.11428 D88 0.01722 0.00000 0.00000 0.00000 0.00000 0.01722 D89 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D90 0.00181 0.00000 0.00000 0.00000 0.00000 0.00181 D91 0.00831 0.00000 -0.00001 0.00000 0.00000 0.00831 D92 -3.12972 0.00000 -0.00001 0.00000 -0.00001 -3.12973 D93 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D94 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D95 -0.00537 0.00000 0.00000 0.00000 0.00000 -0.00536 D96 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D101 -3.10715 0.00000 -0.00001 0.00000 -0.00001 -3.10716 D102 0.02516 0.00000 0.00000 0.00000 0.00000 0.02516 D103 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D104 3.13316 0.00000 0.00001 0.00000 0.00001 3.13316 D105 -0.02555 0.00000 0.00001 0.00000 0.00001 -0.02554 D106 3.10528 0.00000 0.00001 0.00000 0.00001 3.10529 D107 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D108 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D109 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D110 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D111 0.00825 0.00000 0.00000 0.00000 0.00000 0.00824 D112 -3.13150 0.00000 -0.00001 0.00000 -0.00001 -3.13151 D113 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14110 D114 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D115 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D116 3.13887 0.00000 0.00001 0.00000 0.00000 3.13887 D117 0.00039 0.00000 0.00000 0.00000 0.00000 0.00038 D118 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D119 -3.13983 0.00000 -0.00001 0.00000 -0.00001 -3.13983 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00108 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D123 -0.00867 0.00000 0.00000 0.00000 0.00000 -0.00867 D124 -3.13969 0.00000 0.00000 0.00000 0.00000 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO 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=-5.807334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989286 7.925918 6.668456 2 9 0 -2.028056 10.802614 2.837263 3 9 0 2.391047 9.503366 -0.018429 4 8 0 1.075306 8.397803 4.446922 5 7 0 1.120148 11.156051 5.091847 6 7 0 2.129768 10.893245 5.951674 7 7 0 2.734175 12.507206 4.485914 8 7 0 -0.506309 7.357951 6.483819 9 7 0 3.780773 4.283881 11.991844 10 6 0 3.069062 11.728006 5.548375 11 6 0 1.502080 12.113190 4.226196 12 6 0 -0.106727 10.393200 5.136836 13 6 0 -0.065839 9.168230 4.182019 14 6 0 -1.361373 8.310773 4.364329 15 6 0 -1.360470 7.093229 3.428876 16 6 0 -1.492527 7.854236 5.793696 17 6 0 -2.206023 7.240194 8.036237 18 6 0 -0.887196 7.011805 7.763670 19 6 0 2.993721 4.748820 11.278658 20 6 0 0.112508 6.436678 8.682813 21 6 0 -0.104910 6.412612 10.065318 22 6 0 0.834170 5.857635 10.919685 23 6 0 2.016737 5.323058 10.396626 24 6 0 2.249647 5.351316 9.017797 25 6 0 1.301606 5.905100 8.171590 26 6 0 0.050722 9.656784 2.740814 27 6 0 1.176465 9.341430 1.982417 28 6 0 1.295305 9.822021 0.688309 29 6 0 0.327046 10.619288 0.100330 30 6 0 -0.801627 10.940768 0.845905 31 6 0 -0.918368 10.458465 2.138005 32 1 0 4.028773 11.781398 6.042004 33 1 0 0.858218 12.485135 3.442105 34 1 0 0.938892 7.978456 5.313674 35 1 0 -2.220437 8.942566 4.126741 36 1 0 -2.753930 7.027376 8.941887 37 1 0 -1.006053 6.846904 10.484576 38 1 0 0.661379 5.844242 11.989702 39 1 0 3.168020 4.938898 8.615824 40 1 0 1.476365 5.924399 7.102363 41 1 0 1.956664 8.728658 2.413379 42 1 0 0.456217 10.978426 -0.913373 43 1 0 -1.590926 11.560760 0.437808 44 1 0 -0.943691 11.046098 4.885618 45 1 0 -0.221452 10.056429 6.167721 46 1 0 -0.473956 6.482393 3.610616 47 1 0 -2.250577 6.482298 3.596850 48 1 0 -1.354445 7.413698 2.384655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886449 0.000000 3 F 8.726439 5.419547 0.000000 4 O 4.656049 4.243227 4.784642 0.000000 5 N 5.459569 3.888349 5.519191 2.832997 0.000000 6 N 5.960161 5.195697 6.135321 3.098936 1.351925 7 N 7.649163 5.320012 5.424933 4.431768 2.190402 8 N 2.553791 5.242021 7.434830 2.780602 4.359874 9 N 9.350754 12.650800 13.168941 9.009426 10.095326 10 C 7.239753 5.846973 6.033078 4.034664 2.081782 11 C 6.608347 4.013553 5.061450 3.746326 1.345861 12 C 4.091759 3.024428 5.797191 2.419668 1.445402 13 C 4.033887 2.886152 4.877742 1.402122 2.487123 14 C 2.847316 2.997611 5.891647 2.439632 3.844845 15 C 3.720388 3.815129 5.636181 2.944713 5.042366 16 C 1.735116 4.209539 7.182100 2.950090 4.268564 17 C 1.718879 6.304906 9.546341 4.999036 5.921721 18 C 2.540448 6.319912 8.804306 4.095513 5.323799 19 C 8.194162 11.537930 12.271637 7.979224 9.101621 20 C 3.987053 7.603543 9.503047 4.766106 6.015218 21 C 4.706208 8.672681 10.838105 6.074560 6.981146 22 C 6.080260 9.898015 11.634326 6.957533 7.881540 23 C 6.762721 10.174962 11.228911 6.763086 7.935260 24 C 6.292408 9.285171 9.945495 5.617211 7.098154 25 C 4.975426 7.970404 9.011703 4.487531 6.090174 26 C 5.259650 2.375615 3.621336 2.354911 2.986441 27 C 6.427761 3.624193 2.346234 2.640918 3.600636 28 C 7.597044 4.077290 1.342263 4.025415 4.604505 29 C 7.835341 3.615372 2.349358 4.938395 5.082555 30 C 6.912110 2.342801 3.606434 4.791333 4.665575 31 C 5.588156 1.356026 4.063822 3.681327 3.656140 32 H 8.031831 6.921962 6.678354 4.766127 3.123132 33 H 6.782262 3.395186 4.818278 4.214625 2.134648 34 H 4.155571 4.786571 5.732837 0.972481 3.190481 35 H 2.843416 2.271463 6.225971 3.355772 4.121948 36 H 2.455863 7.214275 10.624903 6.061834 6.846696 37 H 4.433988 8.670267 11.353862 6.571956 7.222949 38 H 6.780588 10.751076 12.671863 7.974054 8.718151 39 H 7.115261 9.735201 9.797366 5.807170 7.434055 40 H 4.912880 7.366752 8.021927 3.651019 5.615981 41 H 6.573620 4.512091 2.588928 2.240882 3.710282 42 H 8.869804 4.502199 2.592353 5.981275 6.044421 43 H 7.347684 2.554066 4.505233 5.760736 5.401277 44 H 4.135032 2.330428 6.127819 3.358909 2.077029 45 H 3.528557 3.861679 6.737913 2.719150 2.041216 46 H 4.214384 4.655922 5.523086 2.601617 5.155413 47 H 3.473397 4.392223 6.613755 3.931065 5.953215 48 H 4.613678 3.484732 4.916322 3.335430 5.240010 6 7 8 9 10 6 N 0.000000 7 N 2.262440 0.000000 8 N 4.441889 6.403686 0.000000 9 N 9.104569 11.182909 7.626750 0.000000 10 C 1.319753 1.359458 5.723260 9.871161 0.000000 11 C 2.204434 1.319379 5.634073 11.260365 2.086134 12 C 2.432265 3.600478 3.344662 9.971338 3.469395 13 C 3.305759 4.368203 2.961318 9.982317 4.271649 14 C 4.623515 5.865011 2.476134 10.041738 5.719109 15 C 5.743378 6.869832 3.183135 10.375415 6.752346 16 C 4.730914 6.420704 1.301997 8.886629 5.989521 17 C 6.040634 8.046849 2.304972 7.760692 7.359105 18 C 5.239368 7.352377 1.379460 6.863597 6.542328 19 C 8.177844 10.315100 6.484462 1.159420 9.030551 20 C 5.602628 7.831884 2.463179 5.388914 6.823786 21 C 6.480118 8.736947 3.725846 4.831307 7.663569 22 C 7.191458 9.445646 4.870805 3.508375 8.264803 23 C 7.127227 9.330768 5.081004 2.595464 8.101622 24 C 6.334703 8.484073 4.247696 3.511228 7.305512 25 C 5.522270 7.695731 2.868432 4.834146 6.626567 26 C 4.020060 4.286164 4.427753 11.329736 4.613321 27 C 4.367141 4.326210 5.198898 11.513030 4.689747 28 C 5.435702 4.868508 6.550220 12.830372 5.513550 29 C 6.128873 5.347134 7.216629 13.909483 6.199121 30 C 5.887632 5.310865 6.686543 13.767516 6.141270 31 C 4.901453 4.801155 5.354352 12.542152 5.398329 32 H 2.098379 2.150395 6.350515 9.574699 1.080539 33 H 3.232474 2.146914 6.115715 12.202456 3.146021 34 H 3.212666 4.941438 1.960324 8.143963 4.318777 35 H 5.104881 6.114234 3.317387 10.935160 6.144796 36 H 6.909184 8.944470 3.347115 7.715656 8.217000 37 H 6.837649 9.056063 4.064107 5.635127 8.049708 38 H 8.006645 10.246873 5.828340 3.487887 9.050210 39 H 6.605294 8.632710 4.888553 3.493140 7.450572 40 H 5.142028 7.194529 2.523621 5.648772 6.215578 41 H 4.151498 4.379196 4.951116 10.715895 4.479032 42 H 7.066605 6.056283 8.291728 14.913559 7.010208 43 H 6.685197 5.999118 7.442731 14.673237 6.918190 44 H 3.256683 3.977600 4.043263 10.887910 4.123885 45 H 2.505029 4.191720 2.731821 9.124721 3.742358 46 H 5.631655 6.881615 3.003821 9.653039 6.619995 47 H 6.647486 7.870051 3.484800 10.568166 7.721687 48 H 6.080346 6.861190 4.186357 11.334209 6.941886 11 12 13 14 15 11 C 0.000000 12 C 2.525052 0.000000 13 C 3.336632 1.553672 0.000000 14 C 4.762019 2.550962 1.564250 0.000000 15 C 5.833517 3.921582 2.559086 1.535411 0.000000 16 C 5.437225 2.966184 2.521809 1.506226 2.487759 17 C 7.211971 4.770222 4.811726 3.916947 4.686612 18 C 6.651804 4.352382 4.260636 3.669833 4.361314 19 C 10.305152 8.899089 8.902493 8.914162 9.277624 20 C 7.349498 5.317526 5.267858 4.932936 5.495869 21 C 8.317112 6.335222 6.496782 6.138647 6.788375 22 C 9.185906 7.409317 7.560833 7.335597 7.902870 23 C 9.189394 7.607945 7.598935 7.531711 7.942831 24 C 8.321132 6.784906 6.581417 6.591859 6.877735 25 C 7.358444 5.597873 5.332410 5.232012 5.567013 26 C 3.216633 2.511577 1.526218 2.538023 3.006111 27 C 3.580953 3.564149 2.532108 3.629930 3.685470 28 C 4.220054 4.699077 3.806070 4.780684 4.691497 29 C 4.542600 5.060204 4.349726 5.134364 5.134201 30 C 4.255351 4.381187 3.848757 4.428262 4.667719 31 C 3.599615 3.107412 2.563105 3.124957 3.631338 32 H 3.129124 4.455196 5.201349 6.626726 7.606004 33 H 1.080602 2.859968 3.521819 4.816885 5.830557 34 H 4.312286 2.637343 1.925017 2.510560 3.102121 35 H 4.890796 2.755432 2.167089 1.092521 2.155598 36 H 8.137375 5.728427 5.870727 4.953823 5.686771 37 H 8.555222 6.479454 6.781945 6.302902 7.068888 38 H 10.013915 8.261040 8.516903 8.265688 8.884569 39 H 8.574069 7.250982 6.928472 7.068249 7.214762 40 H 6.824524 5.132218 4.629173 4.609161 4.786262 41 H 3.866266 3.800723 2.722468 3.871719 3.835262 42 H 5.366255 6.104459 5.432530 6.186611 6.103297 43 H 4.921763 5.064277 4.697787 5.102223 5.381303 44 H 2.748694 1.090823 2.189078 2.815707 4.233317 45 H 3.312152 1.090551 2.180854 2.756621 4.192754 46 H 5.999127 4.214097 2.776109 2.167617 1.091814 47 H 6.795988 4.718348 3.511372 2.173253 1.092585 48 H 5.799675 4.243669 2.823013 2.173454 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432101 0.000000 18 C 2.226413 1.365928 0.000000 19 C 7.736591 6.614951 5.704188 0.000000 20 C 3.596193 2.537574 1.474789 4.229500 0.000000 21 C 4.717046 3.035909 2.503715 3.720471 1.399704 22 C 5.972914 4.412314 3.775664 2.453975 2.420679 23 C 6.317338 5.203705 4.268155 1.436046 2.793456 24 C 5.537446 4.938048 3.764285 2.455227 2.420246 25 C 4.154599 3.755563 2.486372 3.722111 1.399242 26 C 3.866637 6.242941 5.753667 10.278333 6.758716 27 C 4.884784 7.246044 6.565725 10.526850 7.380034 28 C 6.140778 8.539155 7.919681 11.864968 8.761943 29 C 6.585649 8.989624 8.556582 12.904594 9.549830 30 C 5.872364 8.207768 7.956101 12.711696 9.085130 31 C 4.525013 6.841379 6.597617 11.465428 7.750612 32 H 6.780045 7.966942 7.062570 8.828988 7.132814 33 H 5.700982 7.616103 7.188862 11.217063 8.037719 34 H 2.481461 4.224674 3.204917 7.087588 3.796194 35 H 2.119682 4.264087 4.328120 9.794124 5.699113 36 H 3.490837 1.079674 2.207518 6.609675 2.938113 37 H 4.822419 2.754808 2.728488 4.585926 2.160049 38 H 6.860749 5.079425 4.649799 2.673080 3.404079 39 H 6.179345 5.874710 4.633345 2.675293 3.403526 40 H 3.775077 4.020375 2.684436 4.596280 2.149502 41 H 4.907960 7.152623 6.297677 9.772807 6.925307 42 H 7.651336 10.057705 9.634829 13.924530 10.622259 43 H 6.514103 8.762520 8.651964 13.599468 9.855861 44 H 3.363600 5.099489 4.955996 9.799483 6.064733 45 H 2.570054 3.919318 3.501429 8.039262 4.420386 46 H 2.772233 4.812529 4.207006 8.592376 5.106193 47 H 2.698701 4.503837 4.416058 9.461383 5.608321 48 H 3.440160 5.718012 5.414207 10.252385 6.540130 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407961 1.399223 0.000000 24 C 2.787039 2.424276 1.398648 0.000000 25 C 2.412895 2.787970 2.408520 1.386191 0.000000 26 C 8.012318 9.052140 9.014313 7.922931 6.718122 27 C 8.692134 9.598372 9.362280 8.159001 7.080246 28 C 10.075365 10.982261 10.724390 9.501491 8.446407 29 C 10.825142 11.831693 11.701231 10.534189 9.397796 30 C 10.295008 11.401540 11.433202 10.360119 9.134944 31 C 8.937167 10.067618 10.158350 9.135143 7.878171 32 H 7.880245 8.311933 8.044947 7.305243 6.819344 33 H 9.037151 9.991923 10.050018 9.160556 8.115508 34 H 5.110726 5.994682 5.835177 4.726571 3.549373 35 H 6.792851 8.061731 8.388440 7.536654 6.163748 36 H 2.942336 4.260803 5.270695 5.277378 4.277877 37 H 1.084641 2.134103 3.386311 3.871409 3.400322 38 H 2.147904 1.083961 2.155578 3.405553 3.871895 39 H 3.871037 3.405687 2.155061 1.084010 2.148113 40 H 3.393801 3.871539 3.392017 2.143659 1.083586 41 H 8.256290 9.047652 8.679513 7.423652 6.446594 42 H 11.903495 12.899094 12.741055 11.554605 10.439822 43 H 11.018196 12.176883 12.292364 11.266029 10.008227 44 H 7.000146 8.154195 8.478710 7.726762 6.501448 45 H 5.336877 6.428481 6.730374 6.030535 4.854764 46 H 6.465620 7.451443 7.321034 6.159135 4.928323 47 H 6.815411 7.970557 8.111150 7.135671 5.820601 48 H 7.845769 8.947519 8.940208 7.825692 6.543629 26 27 28 29 30 26 C 0.000000 27 C 1.393525 0.000000 28 C 2.406048 1.385570 0.000000 29 C 2.823991 2.428309 1.385236 0.000000 30 C 2.442498 2.786107 2.381923 1.390372 0.000000 31 C 1.394708 2.379139 2.721586 2.393541 1.384112 32 H 5.588982 5.528955 6.322424 7.096250 7.144149 33 H 3.023810 3.480639 3.855725 3.864063 3.446797 34 H 3.197692 3.607134 4.991969 5.875994 5.636103 35 H 2.754826 4.036851 4.995668 5.051045 4.095085 36 H 7.296106 8.320883 9.608741 10.028329 9.201688 37 H 8.305302 9.125391 10.493541 11.128369 10.474038 38 H 10.022489 10.613264 11.997752 12.816785 12.340955 39 H 8.154246 8.206745 9.497233 10.623163 10.590193 40 H 5.914919 6.162783 7.507618 8.508313 8.336454 41 H 2.145051 1.081632 2.146789 3.402989 3.867632 42 H 3.906949 3.403544 2.146329 1.083171 2.163019 43 H 3.409395 3.869069 3.378800 2.163071 1.083478 44 H 2.742122 3.978634 4.912114 4.969499 4.043582 45 H 3.460850 4.470142 5.690295 6.118079 5.425899 46 H 3.332956 3.680899 4.777371 5.484306 5.256244 47 H 4.013245 4.746119 5.673327 5.998706 5.435541 48 H 2.670726 3.206782 3.962169 4.280346 3.887619 31 32 33 34 35 31 C 0.000000 32 H 6.439376 0.000000 33 H 2.994048 4.160185 0.000000 34 H 4.436749 4.953806 4.880515 0.000000 35 H 2.819292 7.125996 4.743062 3.509940 0.000000 36 H 7.838015 8.775825 8.548821 5.263594 5.209434 37 H 9.094851 8.332776 9.212033 5.639277 6.803571 38 H 10.992843 9.053412 10.825969 7.014359 8.929200 39 H 9.440675 7.361063 9.436538 5.011199 8.075685 40 H 7.137041 6.476386 7.538093 2.776227 5.624056 41 H 3.366582 5.174918 4.046725 3.163917 4.519905 42 H 3.386850 7.860355 4.626226 6.928846 6.059040 43 H 2.134960 7.939566 3.984793 6.557968 4.567215 44 H 2.809863 5.157837 2.720557 3.624607 2.575039 45 H 4.109250 4.588653 3.807004 2.528590 3.066306 46 H 4.263242 7.366522 6.151096 2.671095 3.060887 47 H 4.439923 8.572599 6.761849 3.919015 2.516865 48 H 3.085710 7.837858 5.633253 3.762644 2.474317 36 37 38 39 40 36 H 0.000000 37 H 2.338275 0.000000 38 H 4.727929 2.459891 0.000000 39 H 6.287889 4.955361 4.299529 0.000000 40 H 4.742974 4.295670 4.955472 2.474565 0.000000 41 H 8.228334 8.801301 10.084819 7.368853 5.484626 42 H 11.092430 12.211509 13.888530 11.603248 9.530788 43 H 9.706880 11.113058 13.084254 11.548877 9.251656 44 H 5.990026 6.998960 8.950059 8.253393 6.082962 45 H 4.825413 5.436165 7.239984 6.608393 4.563969 46 H 5.823894 6.904152 8.479699 6.379535 4.038243 47 H 5.396286 7.008747 8.906545 7.545420 5.146841 48 H 6.716033 8.127198 9.938996 8.087322 5.699848 41 42 43 44 45 41 H 0.000000 42 H 4.287199 0.000000 43 H 4.950664 2.521031 0.000000 44 H 4.460331 5.965955 4.524025 0.000000 45 H 4.538970 7.172950 6.080327 1.773375 0.000000 46 H 3.519516 6.445620 6.091317 4.761689 4.401849 47 H 4.914021 6.919828 6.017097 4.919059 4.847797 48 H 3.562777 5.182931 4.587402 4.429206 4.751767 46 47 48 46 H 0.000000 47 H 1.776674 0.000000 48 H 1.773575 1.771998 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2327625 0.0729498 0.0654669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5804153956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5379646235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000009 0.000004 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 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3637 3590. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3673 3672. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98714749 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 -0.000000210 0.000000240 0.000000108 2 9 0.000000203 0.000000965 0.000000707 3 9 -0.000000284 0.000000845 0.000000008 4 8 0.000000009 0.000000076 -0.000000130 5 7 0.000000516 -0.000000168 0.000000569 6 7 0.000000271 -0.000000194 0.000000508 7 7 0.000000739 -0.000000227 0.000000625 8 7 -0.000000152 -0.000000081 0.000000043 9 7 -0.000000098 -0.000002127 -0.000001144 10 6 0.000000454 -0.000000553 0.000000359 11 6 0.000000560 -0.000000023 0.000000741 12 6 0.000000319 0.000000137 0.000000538 13 6 -0.000000006 0.000000448 0.000000253 14 6 -0.000000143 0.000000505 0.000000054 15 6 -0.000000398 0.000000725 -0.000000200 16 6 0.000000039 0.000000351 0.000000090 17 6 0.000000136 -0.000000205 -0.000000174 18 6 0.000000048 -0.000000243 -0.000000325 19 6 0.000000029 -0.000001834 -0.000000912 20 6 -0.000000134 -0.000000671 -0.000000495 21 6 -0.000000068 -0.000000879 -0.000000599 22 6 -0.000000147 -0.000001246 -0.000000522 23 6 -0.000000227 -0.000001340 -0.000000929 24 6 -0.000000113 -0.000001113 -0.000001074 25 6 -0.000000417 -0.000000696 -0.000000748 26 6 -0.000000056 0.000000640 0.000000156 27 6 -0.000000147 0.000000590 0.000000098 28 6 -0.000000263 0.000000876 0.000000308 29 6 -0.000000021 0.000001257 0.000000444 30 6 -0.000000012 0.000001193 0.000000815 31 6 0.000000049 0.000001057 0.000000392 32 1 0.000000652 -0.000000762 0.000000411 33 1 0.000000507 0.000000354 0.000000751 34 1 -0.000000154 -0.000000038 -0.000000146 35 1 -0.000000077 0.000000744 0.000000325 36 1 0.000000023 -0.000000279 -0.000000025 37 1 0.000000150 -0.000000903 -0.000000253 38 1 0.000000087 -0.000001566 -0.000000568 39 1 -0.000000333 -0.000001185 -0.000000993 40 1 -0.000000304 -0.000000532 -0.000000617 41 1 -0.000000233 0.000000351 -0.000000087 42 1 -0.000000118 0.000001400 0.000000528 43 1 0.000000110 0.000001439 0.000000848 44 1 0.000000387 0.000000410 0.000000608 45 1 0.000000366 -0.000000088 0.000000374 46 1 -0.000000526 0.000000524 -0.000000390 47 1 -0.000000560 0.000000850 -0.000000259 48 1 -0.000000456 0.000000974 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002127 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000444 RMS 0.000000097 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= -1.59D-10 DEPred=-5.81D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- -0.77305 0.00000 0.00001 0.00025 0.00123 Eigenvalues --- 0.00197 0.00238 0.00440 0.00530 0.00689 Eigenvalues --- 0.00915 0.01105 0.01192 0.01475 0.01564 Eigenvalues --- 0.01661 0.01746 0.01838 0.01946 0.01997 Eigenvalues --- 0.02011 0.02070 0.02087 0.02117 0.02205 Eigenvalues --- 0.02217 0.02268 0.02310 0.02457 0.02505 Eigenvalues --- 0.02638 0.02973 0.03093 0.03383 0.03666 Eigenvalues --- 0.03969 0.04304 0.04595 0.04832 0.04912 Eigenvalues --- 0.05220 0.05524 0.05569 0.05787 0.06089 Eigenvalues --- 0.06516 0.06962 0.07220 0.07866 0.09387 Eigenvalues --- 0.10112 0.10454 0.11043 0.11383 0.12323 Eigenvalues --- 0.12485 0.12997 0.13612 0.13983 0.14226 Eigenvalues --- 0.14622 0.14755 0.15219 0.15355 0.15695 Eigenvalues --- 0.16042 0.16467 0.16752 0.17459 0.17740 Eigenvalues --- 0.18673 0.19126 0.19740 0.19892 0.20725 Eigenvalues --- 0.21169 0.21376 0.21670 0.22402 0.22586 Eigenvalues --- 0.22872 0.23684 0.24012 0.24949 0.25620 Eigenvalues --- 0.26028 0.27287 0.27690 0.28339 0.28516 Eigenvalues --- 0.29955 0.30537 0.30877 0.31431 0.32186 Eigenvalues --- 0.32856 0.33813 0.34060 0.34194 0.34522 Eigenvalues --- 0.34668 0.34965 0.35168 0.35338 0.35492 Eigenvalues --- 0.35555 0.35657 0.35939 0.36075 0.36288 Eigenvalues --- 0.36964 0.37190 0.37564 0.37780 0.38393 Eigenvalues --- 0.39143 0.40411 0.41593 0.42235 0.43356 Eigenvalues --- 0.44049 0.45157 0.45437 0.46151 0.47123 Eigenvalues --- 0.47600 0.48148 0.48655 0.49969 0.50389 Eigenvalues --- 0.51332 0.52307 0.55075 0.56139 0.58413 Eigenvalues --- 0.64621 0.71226 1.30377 Eigenvalue 2 is 1.38D-13 Eigenvector: D64 D66 D68 D75 D76 1 0.32305 0.28724 0.27310 0.26537 0.25457 D63 D73 D65 D74 D67 1 0.24728 0.21737 0.21147 0.20657 0.19733 Eigenvalue 3 is 5.95D-06 Eigenvector: D75 D76 D68 D67 D66 1 -0.26364 -0.24378 0.23735 0.20874 0.19958 D64 D7 D65 D73 D63 1 0.19124 -0.18240 0.17097 -0.16971 0.16263 Use linear search instead of GDIIS. RFO step: Lambda=-7.73047305D-01 EMin=-7.73047302D-01 I= 1 Eig= -7.73D-01 Dot1= 2.50D-08 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.50D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 1.56D-08. Quartic linear search produced a step of -0.04319. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06103130 RMS(Int)= 0.00048059 Iteration 2 RMS(Cart)= 0.00140229 RMS(Int)= 0.00002303 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00002302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 -0.00982 -0.00982 3.26908 R2 3.24821 0.00000 0.00000 0.00730 0.00731 3.25552 R3 2.56252 0.00000 0.00000 0.00287 0.00287 2.56539 R4 2.53651 0.00000 0.00000 -0.00758 -0.00758 2.52893 R5 2.64963 0.00000 0.00000 -0.01333 -0.01333 2.63629 R6 1.83772 0.00000 0.00000 -0.01063 -0.01063 1.82709 R7 2.55477 0.00000 0.00000 -0.00174 -0.00173 2.55303 R8 2.54331 0.00000 0.00000 -0.02534 -0.02536 2.51795 R9 2.73141 0.00000 0.00000 0.00385 0.00385 2.73527 R10 2.49397 0.00000 0.00000 -0.00022 -0.00019 2.49378 R11 2.56900 0.00000 0.00000 0.00795 0.00797 2.57697 R12 2.49326 0.00000 0.00000 -0.00712 -0.00714 2.48613 R13 2.46042 0.00000 0.00000 0.01249 0.01248 2.47289 R14 2.60680 0.00000 0.00000 0.00282 0.00281 2.60961 R15 2.19099 0.00000 0.00000 -0.01057 -0.01057 2.18041 R16 2.04192 0.00000 0.00000 0.00897 0.00897 2.05089 R17 2.04204 0.00000 0.00000 -0.00023 -0.00023 2.04181 R18 2.93601 0.00000 0.00000 -0.00135 -0.00135 2.93466 R19 2.06136 0.00000 0.00000 0.00472 0.00472 2.06607 R20 2.06084 0.00000 0.00000 0.00815 0.00815 2.06899 R21 2.95600 0.00000 0.00000 0.00803 0.00803 2.96403 R22 2.88413 0.00000 0.00000 0.01366 0.01366 2.89779 R23 2.90151 0.00000 0.00000 0.00594 0.00594 2.90744 R24 2.84635 0.00000 0.00000 -0.00972 -0.00972 2.83664 R25 2.06456 0.00000 0.00000 0.00392 0.00392 2.06848 R26 2.06323 0.00000 0.00000 -0.00265 -0.00265 2.06058 R27 2.06469 0.00000 0.00000 0.00535 0.00535 2.07004 R28 2.06416 0.00000 0.00000 0.01293 0.01293 2.07709 R29 2.58123 0.00000 0.00000 -0.02056 -0.02056 2.56067 R30 2.04029 0.00000 0.00000 -0.00543 -0.00543 2.03486 R31 2.78695 0.00000 0.00000 -0.00955 -0.00955 2.77739 R32 2.71373 0.00000 0.00000 0.03823 0.03823 2.75197 R33 2.64506 0.00000 0.00000 -0.00736 -0.00736 2.63770 R34 2.64418 0.00000 0.00000 0.00041 0.00041 2.64460 R35 2.61835 0.00000 0.00000 -0.00535 -0.00535 2.61300 R36 2.04967 0.00000 0.00000 0.00055 0.00055 2.05022 R37 2.64415 0.00000 0.00000 0.00128 0.00128 2.64542 R38 2.04839 0.00000 0.00000 0.00912 0.00912 2.05751 R39 2.64306 0.00000 0.00000 0.01674 0.01674 2.65980 R40 2.61952 0.00000 0.00000 0.00139 0.00139 2.62091 R41 2.04848 0.00000 0.00000 0.00782 0.00782 2.05630 R42 2.04768 0.00000 0.00000 0.00407 0.00407 2.05175 R43 2.63338 0.00000 0.00000 0.02030 0.02031 2.65369 R44 2.63562 0.00000 0.00000 0.01756 0.01756 2.65318 R45 2.61835 0.00000 0.00000 0.00263 0.00264 2.62099 R46 2.04399 0.00000 0.00000 -0.00218 -0.00218 2.04181 R47 2.61772 0.00000 0.00000 0.00121 0.00121 2.61892 R48 2.62742 0.00000 0.00000 -0.00579 -0.00580 2.62162 R49 2.04690 0.00000 0.00000 -0.00163 -0.00163 2.04527 R50 2.61559 0.00000 0.00000 -0.00795 -0.00796 2.60764 R51 2.04748 0.00000 0.00000 -0.00120 -0.00120 2.04628 A1 1.56240 0.00000 0.00000 -0.00088 -0.00085 1.56156 A2 1.86624 0.00000 0.00000 -0.00173 -0.00173 1.86451 A3 1.91282 0.00000 0.00000 0.00972 0.00970 1.92252 A4 2.10773 0.00000 0.00000 0.00067 0.00067 2.10840 A5 2.26041 0.00000 0.00000 -0.01042 -0.01041 2.25000 A6 1.78667 0.00000 0.00000 0.00371 0.00375 1.79042 A7 1.78515 0.00000 0.00000 0.01360 0.01358 1.79873 A8 1.95873 0.00000 0.00000 0.00741 0.00739 1.96611 A9 2.01091 0.00000 0.00000 -0.02029 -0.02026 1.99065 A10 2.12208 0.00000 0.00000 0.01380 0.01379 2.13587 A11 2.15017 0.00000 0.00000 0.00648 0.00647 2.15664 A12 1.92920 0.00000 0.00000 -0.00676 -0.00680 1.92240 A13 2.14409 0.00000 0.00000 -0.00067 -0.00065 2.14344 A14 2.20988 0.00000 0.00000 0.00742 0.00744 2.21733 A15 1.95482 0.00000 0.00000 0.00850 0.00851 1.96333 A16 1.90521 0.00000 0.00000 -0.00584 -0.00586 1.89935 A17 1.85636 0.00000 0.00000 -0.00207 -0.00206 1.85430 A18 1.92897 0.00000 0.00000 0.00185 0.00186 1.93083 A19 1.91795 0.00000 0.00000 -0.00642 -0.00641 1.91154 A20 1.89844 0.00000 0.00000 0.00377 0.00376 1.90221 A21 1.91616 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0.00124 0.00000 0.00000 0.00235 0.00235 0.00359 D123 -0.00867 0.00000 0.00000 0.00153 0.00153 -0.00714 D124 -3.13969 0.00000 0.00000 -0.00118 -0.00119 -3.14088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.301660 0.000006 NO RMS Displacement 0.061789 0.000004 NO Predicted change in Energy=-6.039321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993360 7.884363 6.633757 2 9 0 -2.018277 10.856719 2.883113 3 9 0 2.307887 9.521981 -0.092133 4 8 0 1.053466 8.349466 4.417111 5 7 0 1.161935 11.101240 5.116590 6 7 0 2.173146 10.807780 5.963085 7 7 0 2.768903 12.437636 4.528917 8 7 0 -0.513168 7.322854 6.469723 9 7 0 3.785427 4.443513 12.099879 10 6 0 3.122766 11.638075 5.575383 11 6 0 1.535016 12.061042 4.271021 12 6 0 -0.076188 10.352370 5.153048 13 6 0 -0.068288 9.143650 4.178059 14 6 0 -1.372570 8.288687 4.345604 15 6 0 -1.360216 7.099712 3.369218 16 6 0 -1.497978 7.820691 5.766346 17 6 0 -2.208931 7.196785 8.004803 18 6 0 -0.896311 6.976553 7.750463 19 6 0 3.015024 4.866428 11.352260 20 6 0 0.107007 6.426161 8.672708 21 6 0 -0.127030 6.412504 10.048691 22 6 0 0.811544 5.899022 10.924695 23 6 0 2.020586 5.396168 10.429647 24 6 0 2.273877 5.412533 9.045215 25 6 0 1.316973 5.923464 8.181008 26 6 0 0.040492 9.659574 2.738112 27 6 0 1.151371 9.334395 1.943010 28 6 0 1.246029 9.843334 0.656271 29 6 0 0.282931 10.675560 0.108102 30 6 0 -0.819762 11.006389 0.882199 31 6 0 -0.924382 10.501230 2.162041 32 1 0 4.093612 11.677139 6.058887 33 1 0 0.883146 12.449650 3.501937 34 1 0 0.913499 7.916921 5.270411 35 1 0 -2.236773 8.922912 4.124142 36 1 0 -2.753299 6.984361 8.909259 37 1 0 -1.045421 6.827800 10.450146 38 1 0 0.624308 5.895505 11.997255 39 1 0 3.216166 5.024657 8.663495 40 1 0 1.507011 5.937511 7.112119 41 1 0 1.926352 8.694245 2.339302 42 1 0 0.395869 11.050730 -0.900801 43 1 0 -1.601742 11.651237 0.501105 44 1 0 -0.904113 11.028075 4.922163 45 1 0 -0.186236 9.992424 6.181181 46 1 0 -0.469500 6.493790 3.537987 47 1 0 -2.247864 6.474722 3.515528 48 1 0 -1.352295 7.451449 2.327896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883955 0.000000 3 F 8.719094 5.417500 0.000000 4 O 4.637526 4.251479 4.825106 0.000000 5 N 5.469604 3.893836 5.562199 2.841355 0.000000 6 N 5.974023 5.201601 6.191697 3.112399 1.351008 7 N 7.639785 5.303307 5.483401 4.434902 2.171096 8 N 2.548245 5.255219 7.473451 2.778757 4.348924 9 N 9.363221 12.639658 13.289813 9.041294 9.998718 10 C 7.253793 5.855695 6.104312 4.054447 2.084117 11 C 6.597982 4.000322 5.106983 3.745535 1.332440 12 C 4.097981 3.029634 5.821107 2.414404 1.447440 13 C 4.021480 2.900680 4.901417 1.395066 2.495285 14 C 2.833033 3.024997 5.895786 2.427851 3.863753 15 C 3.733637 3.845054 5.594937 2.913044 5.042497 16 C 1.729920 4.219147 7.190325 2.934264 4.273092 17 C 1.722748 6.297871 9.558691 4.984320 5.911792 18 C 2.543377 6.324997 8.846039 4.098507 5.309115 19 C 8.214188 11.530141 12.375312 8.004720 9.010572 20 C 3.986973 7.593818 9.552508 4.764975 5.967848 21 C 4.695103 8.641375 10.882738 6.071250 6.926131 22 C 6.068857 9.861728 11.693390 6.957862 7.805122 23 C 6.763103 10.152842 11.305430 6.768152 7.843068 24 C 6.298322 9.275411 10.018975 5.615543 7.002278 25 C 4.981775 7.970482 9.076128 4.485737 6.018642 26 C 5.247064 2.385940 3.629090 2.358292 2.998866 27 C 6.425300 3.639771 2.348303 2.664741 3.632280 28 C 7.585533 4.079396 1.338252 4.051251 4.635066 29 C 7.817227 3.609580 2.339077 4.957016 5.102823 30 C 6.895795 2.337199 3.596523 4.802482 4.676129 31 C 5.578970 1.357543 4.060516 3.691519 3.666345 32 H 8.058586 6.936413 6.757853 4.797012 3.132781 33 H 6.758509 3.367288 4.849585 4.204529 2.122036 34 H 4.138033 4.789250 5.768658 0.966854 3.197697 35 H 2.819428 2.308138 6.228145 3.352663 4.157076 36 H 2.458768 7.200683 10.633916 6.044366 6.830965 37 H 4.413119 8.627782 11.386085 6.566453 7.182028 38 H 6.768323 10.708150 12.733384 7.979014 8.644783 39 H 7.131337 9.737821 9.884934 5.810628 7.329752 40 H 4.926703 7.383140 8.086476 3.645037 5.546649 41 H 6.580412 4.531238 2.596650 2.279933 3.753836 42 H 8.847729 4.492633 2.578144 6.000787 6.066168 43 H 7.330440 2.545334 4.491198 5.769483 5.407689 44 H 4.144567 2.329903 6.142347 3.355911 2.076465 45 H 3.539590 3.870482 6.767307 2.710741 2.044601 46 H 4.229344 4.675759 5.482845 2.556524 5.136357 47 H 3.502313 4.433346 6.561697 3.902089 5.966137 48 H 4.628276 3.513924 4.851863 3.310429 5.236329 6 7 8 9 10 6 N 0.000000 7 N 2.251265 0.000000 8 N 4.429184 6.379633 0.000000 9 N 8.986856 11.057069 7.646384 0.000000 10 C 1.319652 1.363674 5.713230 9.734983 0.000000 11 C 2.200218 1.315602 5.610684 11.152673 2.097907 12 C 2.433734 3.582236 3.332049 9.903793 3.473430 13 C 3.313559 4.361547 2.960564 9.984871 4.284565 14 C 4.640493 5.865081 2.486621 10.075667 5.739234 15 C 5.741303 6.847478 3.221864 10.476520 6.749891 16 C 4.736935 6.407314 1.308599 8.912538 5.996679 17 C 6.034111 8.020420 2.290847 7.764179 7.352152 18 C 5.224422 7.323631 1.380948 6.874037 6.527920 19 C 8.065458 10.195184 6.505485 1.153825 8.901636 20 C 5.550637 7.771391 2.458011 5.404366 6.771431 21 C 6.426619 8.669287 3.713065 4.836489 7.607776 22 C 7.111078 9.353646 4.860960 3.513338 8.178851 23 C 7.018475 9.217422 5.080653 2.609960 7.983739 24 C 6.214367 8.366246 4.248542 3.543269 7.177585 25 C 5.432195 7.607910 2.869878 4.862209 6.535055 26 C 4.033243 4.285889 4.437536 11.352291 4.633033 27 C 4.401805 4.351256 5.225716 11.576742 4.731540 28 C 5.472840 4.903767 6.576003 12.905919 5.562454 29 C 6.153960 5.369225 7.234959 13.960967 6.235564 30 C 5.900199 5.312771 6.699467 13.788236 6.161861 31 C 4.912900 4.795010 5.369105 12.555431 5.415046 32 H 2.110250 2.161948 6.352245 9.429417 1.085285 33 H 3.227552 2.147303 6.086172 12.101491 3.158122 34 H 3.228556 4.942590 1.956181 8.182553 4.338301 35 H 5.136324 6.129757 3.321559 10.951908 6.180847 36 H 6.896979 8.911807 3.329279 7.706549 8.203653 37 H 6.806844 9.004458 4.046250 5.634140 8.017221 38 H 7.933507 10.157501 5.821064 3.480156 8.969941 39 H 6.467195 8.499826 4.899212 3.531362 7.299483 40 H 5.048122 7.107526 2.532385 5.683393 6.121164 41 H 4.202349 4.417837 4.989223 10.807115 4.535390 42 H 7.094411 6.085773 8.309514 14.972043 7.051375 43 H 6.692864 5.995351 7.452804 14.680069 6.933213 44 H 3.256005 3.953801 4.034408 10.810543 4.124870 45 H 2.505804 4.176348 2.704949 9.033023 3.744950 46 H 5.610275 6.840942 3.047020 9.778243 6.596895 47 H 6.656669 7.858196 3.529272 10.687258 7.729610 48 H 6.075219 6.833069 4.227930 11.442705 6.935429 11 12 13 14 15 11 C 0.000000 12 C 2.508687 0.000000 13 C 3.330226 1.552955 0.000000 14 C 4.763432 2.567364 1.568498 0.000000 15 C 5.814672 3.925629 2.549702 1.538552 0.000000 16 C 5.423617 2.967662 2.513342 1.501084 2.506992 17 C 7.184656 4.758027 4.797563 3.909154 4.713639 18 C 6.623436 4.337661 4.259578 3.679888 4.407457 19 C 10.202786 8.836367 8.903404 8.947405 9.373326 20 C 7.291498 5.276048 5.255221 4.937811 5.543773 21 C 8.249233 6.284301 6.475100 6.131608 6.827031 22 C 9.097543 7.343860 7.537825 7.332481 7.952573 23 C 9.087630 7.536770 7.582175 7.542927 8.011338 24 C 8.218365 6.713699 6.564768 6.607206 6.947672 25 C 7.280481 5.542981 5.320916 5.247689 5.630650 26 C 3.217214 2.515055 1.533447 2.541674 2.985493 27 C 3.605748 3.584343 2.553310 3.638164 3.651841 28 C 4.250665 4.714698 3.823608 4.783844 4.656184 29 C 4.562584 5.068028 4.362873 5.137536 5.110920 30 C 4.259270 4.384153 3.859689 4.436967 4.662561 31 C 3.595754 3.112509 2.576868 3.140727 3.635595 32 H 3.144879 4.467974 5.222786 6.655531 7.611268 33 H 1.080482 2.836384 3.505996 4.807665 5.802769 34 H 4.307993 2.631476 1.913636 2.493911 3.074434 35 H 4.908750 2.787495 2.180358 1.094593 2.159241 36 H 8.104047 5.711350 5.852868 4.943138 5.713671 37 H 8.498651 6.435934 6.756998 6.285431 7.093135 38 H 9.926627 8.197408 8.495290 8.262118 8.934845 39 H 8.463499 7.179649 6.919023 7.096096 7.299212 40 H 6.750575 5.082860 4.622727 4.633964 4.856028 41 H 3.901282 3.831020 2.749833 3.882346 3.795364 42 H 5.391301 6.112253 5.444925 6.187166 6.076795 43 H 4.921327 5.065071 4.707384 5.112674 5.385237 44 H 2.727701 1.093318 2.191655 2.838331 4.248730 45 H 3.300091 1.094865 2.178722 2.771182 4.201565 46 H 5.962358 4.201399 2.755435 2.165511 1.090413 47 H 6.788808 4.736433 3.508942 2.178447 1.095417 48 H 5.775868 4.245618 2.816970 2.184611 1.099151 16 17 18 19 20 16 C 0.000000 17 C 2.430104 0.000000 18 C 2.238592 1.355051 0.000000 19 C 7.765133 6.627649 5.720499 0.000000 20 C 3.601060 2.530519 1.469733 4.250803 0.000000 21 C 4.711790 3.021073 2.488332 3.736596 1.395811 22 C 5.969528 4.396957 3.762126 2.470705 2.417787 23 C 6.324949 5.197202 4.264263 1.456278 2.794550 24 C 5.547711 4.935745 3.764656 2.483946 2.421059 25 C 4.165814 3.752918 2.488572 3.749339 1.399461 26 C 3.862458 6.234042 5.761932 10.296875 6.758610 27 C 4.891650 7.253023 6.593855 10.581583 7.405224 28 C 6.142761 8.540603 7.945792 11.929086 8.788498 29 C 6.583133 8.981601 8.571986 12.947642 9.562469 30 C 5.870565 8.195997 7.963572 12.728978 9.084570 31 C 4.528279 6.834273 6.607162 11.477370 7.749757 32 H 6.798798 7.973846 7.060898 8.693040 7.092098 33 H 5.676668 7.578215 7.153407 11.121049 7.976321 34 H 2.463825 4.212490 3.210975 7.121152 3.801108 35 H 2.111290 4.247332 4.328436 9.812346 5.693551 36 H 3.486141 1.076800 2.188897 6.612672 2.923849 37 H 4.809223 2.733058 2.707887 4.598695 2.156082 38 H 6.858182 5.065594 4.638554 2.681518 3.406143 39 H 6.199551 5.880790 4.642844 2.700917 3.410450 40 H 3.793077 4.023790 2.695005 4.626026 2.152725 41 H 4.922780 7.172228 6.340233 9.852452 6.968949 42 H 7.646610 10.047271 9.649508 13.972940 10.635889 43 H 6.512035 8.747360 8.654680 13.604989 9.848671 44 H 3.369367 5.087633 4.941070 9.729937 6.022173 45 H 2.570832 3.902883 3.473087 7.953864 4.360267 46 H 2.789985 4.844819 4.261477 8.709367 5.167426 47 H 2.727662 4.547140 4.473611 9.575957 5.669592 48 H 3.461286 5.746821 5.462387 10.353499 6.590706 21 22 23 24 25 21 C 0.000000 22 C 1.382740 0.000000 23 C 2.406309 1.399899 0.000000 24 C 2.787698 2.430541 1.407507 0.000000 25 C 2.410922 2.789960 2.414434 1.386928 0.000000 26 C 8.001006 9.041925 9.014273 7.924955 6.724064 27 C 8.710557 9.622261 9.396178 8.190380 7.111573 28 C 10.093236 11.008491 10.765505 9.542685 8.484814 29 C 10.823910 11.836107 11.722872 10.561028 9.424620 30 C 10.276586 11.384115 11.432232 10.368059 9.147369 31 C 8.919231 10.048774 10.153216 9.137931 7.887177 32 H 7.838924 8.236182 7.927899 7.174600 6.731857 33 H 8.962565 9.900161 9.951812 9.065489 8.041953 34 H 5.116437 6.004435 5.847868 4.729877 3.550807 35 H 6.771517 8.042616 8.385847 7.542260 6.171220 36 H 2.919351 4.236514 5.255846 5.268930 4.268836 37 H 1.084932 2.129823 3.383842 3.872279 3.398193 38 H 2.151441 1.088786 2.157851 3.415974 3.878699 39 H 3.875803 3.414636 2.164884 1.088148 2.155826 40 H 3.393989 3.875679 3.400412 2.144888 1.085741 41 H 8.298035 9.097529 8.737270 7.473933 6.494158 42 H 11.902853 12.905627 12.766864 11.586173 10.469791 43 H 10.989790 12.147557 12.281006 11.266928 10.015347 44 H 6.941804 8.079669 8.402656 7.657251 6.450608 45 H 5.270385 6.344480 6.636648 5.935507 4.776544 46 H 6.520211 7.520524 7.409472 6.246983 5.007434 47 H 6.869062 8.036613 8.196827 7.221621 5.897342 48 H 7.886149 8.999843 9.013261 7.901181 6.612007 26 27 28 29 30 26 C 0.000000 27 C 1.404272 0.000000 28 C 2.412705 1.386967 0.000000 29 C 2.829833 2.433064 1.385874 0.000000 30 C 2.449155 2.793967 2.381435 1.387302 0.000000 31 C 1.404003 2.391282 2.722288 2.388863 1.379901 32 H 5.614793 5.575453 6.376506 7.136967 7.168630 33 H 3.012976 3.493854 3.875872 3.876309 3.441791 34 H 3.195547 3.624556 5.011180 5.887032 5.639628 35 H 2.765807 4.050453 5.000321 5.054628 4.105970 36 H 7.283206 8.324525 9.606255 10.015189 9.184169 37 H 8.286955 9.136753 10.500674 11.114300 10.443042 38 H 10.012032 10.639153 12.024549 12.818636 12.318723 39 H 8.165631 8.246341 9.550744 10.664489 10.612182 40 H 5.927595 6.195562 7.549936 8.544223 8.361776 41 H 2.155777 1.080479 2.148450 3.406566 3.874313 42 H 3.911942 3.406442 2.145938 1.082308 2.158429 43 H 3.415824 3.876400 3.376742 2.158331 1.082846 44 H 2.745024 3.996112 4.921844 4.970767 4.040903 45 H 3.466544 4.492692 5.709487 6.129363 5.432190 46 H 3.304857 3.638709 4.739912 5.460537 5.247803 47 H 3.998028 4.712253 5.632955 5.971810 5.432302 48 H 2.642716 3.156258 3.907266 4.242210 3.874433 31 32 33 34 35 31 C 0.000000 32 H 6.461303 0.000000 33 H 2.976377 4.176345 0.000000 34 H 4.440543 4.987390 4.865599 0.000000 35 H 2.839594 7.169574 4.749623 3.500024 0.000000 36 H 7.825487 8.776501 8.504837 5.249408 5.188653 37 H 9.066500 8.319189 9.143423 5.643864 6.769575 38 H 10.970076 8.984852 10.732858 7.029949 8.907126 39 H 9.455469 7.197876 9.338908 5.018016 8.095472 40 H 7.158385 6.383035 7.471987 2.768070 5.644161 41 H 3.379837 5.237365 4.067317 3.197109 4.535367 42 H 3.380239 7.905881 4.645268 6.940645 6.058751 43 H 2.130737 7.957806 3.977075 6.558798 4.579674 44 H 2.810027 5.166302 2.689277 3.619982 2.616206 45 H 4.117916 4.601121 3.789444 2.519253 3.095153 46 H 4.261422 7.351465 6.107636 2.634251 3.060632 47 H 4.449302 8.587673 6.745604 3.892784 2.522730 48 H 3.084117 7.838026 5.599784 3.742844 2.484754 36 37 38 39 40 36 H 0.000000 37 H 2.305579 0.000000 38 H 4.704206 2.459820 0.000000 39 H 6.287714 4.960299 4.311619 0.000000 40 H 4.740869 4.295340 4.964421 2.482192 0.000000 41 H 8.245433 8.837468 10.139246 7.424616 5.527677 42 H 11.076546 12.196493 13.892025 11.650896 9.570085 43 H 9.685187 11.070612 13.047804 11.564965 9.274509 44 H 5.972273 6.944125 8.873346 8.186287 6.043449 45 H 4.804234 5.383039 7.160198 6.512829 4.491776 46 H 5.857214 6.944148 8.550647 6.481768 4.121949 47 H 5.441279 7.046947 8.973547 7.645906 5.227155 48 H 6.745021 8.151935 9.991217 8.179240 5.775503 41 42 43 44 45 41 H 0.000000 42 H 4.288783 0.000000 43 H 4.956835 2.513245 0.000000 44 H 4.486587 5.966353 4.518935 0.000000 45 H 4.572563 7.184241 6.084290 1.781305 0.000000 46 H 3.466836 6.420077 6.091295 4.760732 4.393991 47 H 4.871741 6.887171 6.024991 4.951496 4.871370 48 H 3.506308 5.141535 4.586677 4.441097 4.760678 46 47 48 46 H 0.000000 47 H 1.778608 0.000000 48 H 1.777852 1.779468 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337824 0.0731381 0.0652920 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.8435862922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.8011819237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.80D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.020364 -0.021648 0.033055 Rot= 0.999999 0.000937 0.000070 -0.000675 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3630. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3669 3578. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3630. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3639 3533. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98519704 A.U. after 12 cycles NFock= 12 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 -0.001119227 -0.001211635 0.003229726 2 9 0.001274491 -0.001049227 0.000432423 3 9 0.003474818 -0.001628614 -0.000830708 4 8 0.005152784 0.000814647 -0.004842941 5 7 -0.006986872 -0.012160155 0.006763028 6 7 0.000880947 -0.002363466 0.003007391 7 7 0.010055670 0.004616905 -0.000145702 8 7 -0.001164833 0.002844998 -0.006888384 9 7 0.009384086 -0.004745951 0.008146760 10 6 -0.005040644 0.002707578 -0.005355107 11 6 0.003367247 0.005998875 -0.004084971 12 6 -0.002144762 -0.000108608 0.003963338 13 6 -0.002599991 0.003354164 -0.006145211 14 6 0.001675636 0.003601281 -0.003869429 15 6 -0.002973614 0.000151310 -0.000876875 16 6 0.004492041 -0.006184236 0.007163288 17 6 -0.010212948 0.002185874 0.002227047 18 6 0.006620211 0.001096219 -0.009881749 19 6 -0.019037367 0.009429071 -0.016843225 20 6 0.001440216 -0.000587244 0.000471072 21 6 -0.002386364 0.000815628 0.001874171 22 6 0.004134481 -0.002088859 0.005132630 23 6 0.008263780 -0.003432255 0.000381230 24 6 0.000786748 -0.001221757 0.006907885 25 6 0.001554916 -0.000259212 -0.001149303 26 6 0.001427453 0.002553934 -0.005593352 27 6 -0.008257162 0.003095642 0.004050197 28 6 -0.002521638 0.001002647 0.001121784 29 6 0.001270543 -0.000998947 0.000100644 30 6 -0.000951755 0.001247841 -0.001986597 31 6 0.003494469 -0.005455255 0.007356533 32 1 -0.003511146 -0.000270662 -0.001533518 33 1 0.000590762 0.000566010 -0.000214997 34 1 0.000022841 -0.002582104 0.005496971 35 1 0.001542124 0.000043875 -0.000327389 36 1 -0.002179732 -0.000100017 0.001378035 37 1 0.000162942 -0.000155008 -0.000044335 38 1 0.000237520 0.000128085 -0.003306310 39 1 -0.002703228 0.001108574 0.000672299 40 1 -0.000503672 -0.000021773 0.001458247 41 1 0.000524743 -0.000496165 0.000682697 42 1 0.000424647 0.000155384 -0.000522276 43 1 -0.000466085 0.000312612 0.000039148 44 1 0.000867085 -0.001412010 0.000541530 45 1 -0.000128013 0.001388527 -0.002534897 46 1 0.000477500 -0.000787079 -0.000204944 47 1 0.001462931 0.001028140 -0.000184424 48 1 -0.000174578 -0.000927585 0.004768572 ------------------------------------------------------------------- Cartesian Forces: Max 0.019037367 RMS 0.004254463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013804619 RMS 0.002502167 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 173 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03518973 RMS(Int)= 0.00018168 Iteration 2 RMS(Cart)= 0.00035369 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26908 0.00389 0.00000 0.01409 0.01412 3.28319 R2 3.25552 -0.00350 0.00000 -0.01269 -0.01266 3.24286 R3 2.56539 -0.00107 0.00000 -0.00388 -0.00388 2.56150 R4 2.52893 0.00361 0.00000 0.01309 0.01309 2.54202 R5 2.63629 0.00528 0.00000 0.01912 0.01912 2.65542 R6 1.82709 0.00600 0.00000 0.02174 0.02174 1.84883 R7 2.55303 -0.00178 0.00000 -0.00643 -0.00642 2.54661 R8 2.51795 0.01350 0.00000 0.04891 0.04886 2.56681 R9 2.73527 -0.00098 0.00000 -0.00354 -0.00354 2.73173 R10 2.49378 0.00244 0.00000 0.00885 0.00891 2.50270 R11 2.57697 -0.00292 0.00000 -0.01057 -0.01054 2.56643 R12 2.48613 0.00342 0.00000 0.01239 0.01234 2.49847 R13 2.47289 -0.00747 0.00000 -0.02705 -0.02706 2.44583 R14 2.60961 -0.00013 0.00000 -0.00046 -0.00049 2.60912 R15 2.18041 0.01328 0.00000 0.04811 0.04811 2.22853 R16 2.05089 -0.00383 0.00000 -0.01389 -0.01389 2.03701 R17 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R18 2.93466 -0.00055 0.00000 -0.00199 -0.00199 2.93267 R19 2.06607 -0.00164 0.00000 -0.00595 -0.00595 2.06012 R20 2.06899 -0.00282 0.00000 -0.01023 -0.01023 2.05876 R21 2.96403 -0.00018 0.00000 -0.00065 -0.00065 2.96338 R22 2.89779 -0.00500 0.00000 -0.01811 -0.01811 2.87968 R23 2.90744 -0.00182 0.00000 -0.00659 -0.00659 2.90085 R24 2.83664 0.00182 0.00000 0.00658 0.00658 2.84322 R25 2.06848 -0.00113 0.00000 -0.00408 -0.00408 2.06440 R26 2.06058 0.00080 0.00000 0.00288 0.00288 2.06346 R27 2.07004 -0.00180 0.00000 -0.00651 -0.00651 2.06353 R28 2.07709 -0.00482 0.00000 -0.01744 -0.01744 2.05965 R29 2.56067 0.01055 0.00000 0.03820 0.03818 2.59886 R30 2.03486 0.00228 0.00000 0.00826 0.00826 2.04311 R31 2.77739 0.00362 0.00000 0.01310 0.01310 2.79050 R32 2.75197 -0.01380 0.00000 -0.05000 -0.05000 2.70197 R33 2.63770 0.00300 0.00000 0.01088 0.01088 2.64858 R34 2.64460 -0.00023 0.00000 -0.00084 -0.00084 2.64376 R35 2.61300 0.00275 0.00000 0.00997 0.00997 2.62297 R36 2.05022 -0.00021 0.00000 -0.00077 -0.00077 2.04945 R37 2.64542 -0.00188 0.00000 -0.00680 -0.00680 2.63863 R38 2.05751 -0.00330 0.00000 -0.01195 -0.01195 2.04556 R39 2.65980 -0.00771 0.00000 -0.02793 -0.02793 2.63187 R40 2.62091 -0.00105 0.00000 -0.00379 -0.00379 2.61713 R41 2.05630 -0.00297 0.00000 -0.01077 -0.01077 2.04554 R42 2.05175 -0.00152 0.00000 -0.00552 -0.00552 2.04623 R43 2.65369 -0.00926 0.00000 -0.03355 -0.03353 2.62016 R44 2.65318 -0.00878 0.00000 -0.03180 -0.03180 2.62138 R45 2.62099 -0.00136 0.00000 -0.00494 -0.00493 2.61606 R46 2.04181 0.00092 0.00000 0.00334 0.00334 2.04514 R47 2.61892 -0.00037 0.00000 -0.00133 -0.00134 2.61759 R48 2.62162 0.00237 0.00000 0.00860 0.00858 2.63020 R49 2.04527 0.00059 0.00000 0.00212 0.00212 2.04739 R50 2.60764 0.00341 0.00000 0.01236 0.01235 2.61998 R51 2.04628 0.00051 0.00000 0.00184 0.00184 2.04812 A1 1.56156 0.00014 0.00000 0.00050 0.00060 1.56215 A2 1.86451 0.00132 0.00000 0.00479 0.00479 1.86929 A3 1.92252 -0.00363 0.00000 -0.01316 -0.01320 1.90932 A4 2.10840 0.00048 0.00000 0.00172 0.00174 2.11014 A5 2.25000 0.00317 0.00000 0.01147 0.01149 2.26149 A6 1.79042 -0.00126 0.00000 -0.00455 -0.00444 1.78598 A7 1.79873 -0.00559 0.00000 -0.02025 -0.02029 1.77844 A8 1.96611 -0.00240 0.00000 -0.00870 -0.00876 1.95735 A9 1.99065 0.00815 0.00000 0.02951 0.02958 2.02023 A10 2.13587 -0.00431 0.00000 -0.01560 -0.01564 2.12024 A11 2.15664 -0.00384 0.00000 -0.01391 -0.01394 2.14270 A12 1.92240 0.00234 0.00000 0.00846 0.00837 1.93077 A13 2.14344 -0.00030 0.00000 -0.00110 -0.00106 2.14238 A14 2.21733 -0.00203 0.00000 -0.00735 -0.00731 2.21002 A15 1.96333 -0.00250 0.00000 -0.00905 -0.00905 1.95428 A16 1.89935 0.00117 0.00000 0.00425 0.00425 1.90360 A17 1.85430 0.00065 0.00000 0.00235 0.00236 1.85666 A18 1.93083 0.00036 0.00000 0.00131 0.00131 1.93214 A19 1.91154 0.00096 0.00000 0.00347 0.00347 1.91502 A20 1.90221 -0.00061 0.00000 -0.00220 -0.00221 1.90000 A21 1.91729 0.00007 0.00000 0.00026 0.00027 1.91756 A22 1.91774 0.00202 0.00000 0.00732 0.00733 1.92507 A23 1.87067 -0.00112 0.00000 -0.00406 -0.00406 1.86661 A24 1.93153 -0.00215 0.00000 -0.00779 -0.00779 1.92375 A25 1.90502 0.00080 0.00000 0.00289 0.00289 1.90791 A26 1.92057 0.00042 0.00000 0.00152 0.00152 1.92209 A27 1.92492 0.00309 0.00000 0.01118 0.01120 1.93612 A28 1.91826 0.00104 0.00000 0.00378 0.00383 1.92209 A29 1.89556 -0.00190 0.00000 -0.00686 -0.00688 1.88868 A30 1.93948 -0.00375 0.00000 -0.01359 -0.01360 1.92587 A31 1.90256 0.00021 0.00000 0.00075 0.00076 1.90332 A32 1.88197 0.00128 0.00000 0.00463 0.00462 1.88659 A33 1.91533 0.00095 0.00000 0.00345 0.00345 1.91878 A34 1.92799 -0.00005 0.00000 -0.00017 -0.00017 1.92782 A35 1.93262 -0.00110 0.00000 -0.00397 -0.00397 1.92865 A36 1.90097 -0.00029 0.00000 -0.00105 -0.00105 1.89992 A37 1.89501 0.00013 0.00000 0.00046 0.00046 1.89547 A38 1.89121 0.00036 0.00000 0.00129 0.00129 1.89250 A39 1.97689 0.00385 0.00000 0.01393 0.01395 1.99084 A40 2.13569 0.00069 0.00000 0.00252 0.00251 2.13820 A41 2.17059 -0.00454 0.00000 -0.01645 -0.01646 2.15413 A42 1.93539 -0.00358 0.00000 -0.01295 -0.01295 1.92244 A43 2.11416 0.00056 0.00000 0.00202 0.00201 2.11617 A44 2.23357 0.00301 0.00000 0.01092 0.01092 2.24449 A45 1.98459 0.00200 0.00000 0.00724 0.00719 1.99177 A46 2.07884 -0.00057 0.00000 -0.00207 -0.00205 2.07679 A47 2.21976 -0.00143 0.00000 -0.00517 -0.00514 2.21462 A48 2.10340 0.00301 0.00000 0.01089 0.01089 2.11429 A49 2.09933 -0.00173 0.00000 -0.00628 -0.00628 2.09305 A50 2.08038 -0.00127 0.00000 -0.00460 -0.00460 2.07578 A51 2.11105 -0.00156 0.00000 -0.00566 -0.00566 2.10538 A52 2.09782 0.00082 0.00000 0.00299 0.00299 2.10080 A53 2.07408 0.00074 0.00000 0.00268 0.00268 2.07676 A54 2.08931 -0.00059 0.00000 -0.00212 -0.00212 2.08720 A55 2.10431 -0.00007 0.00000 -0.00025 -0.00025 2.10405 A56 2.08946 0.00066 0.00000 0.00238 0.00238 2.09184 A57 2.09023 -0.00040 0.00000 -0.00146 -0.00146 2.08877 A58 2.09960 -0.00151 0.00000 -0.00546 -0.00546 2.09414 A59 2.09333 0.00191 0.00000 0.00692 0.00692 2.10026 A60 2.08635 0.00115 0.00000 0.00417 0.00417 2.09052 A61 2.09063 -0.00017 0.00000 -0.00062 -0.00062 2.09001 A62 2.10620 -0.00098 0.00000 -0.00355 -0.00355 2.10265 A63 2.10589 0.00036 0.00000 0.00129 0.00129 2.10718 A64 2.08585 -0.00040 0.00000 -0.00145 -0.00145 2.08439 A65 2.09144 0.00005 0.00000 0.00017 0.00017 2.09161 A66 2.10585 -0.00235 0.00000 -0.00851 -0.00853 2.09732 A67 2.13913 -0.00072 0.00000 -0.00261 -0.00262 2.13651 A68 2.03773 0.00307 0.00000 0.01113 0.01115 2.04888 A69 2.08783 0.00183 0.00000 0.00662 0.00665 2.09448 A70 2.09085 -0.00128 0.00000 -0.00465 -0.00467 2.08619 A71 2.10449 -0.00055 0.00000 -0.00197 -0.00199 2.10251 A72 2.07701 -0.00127 0.00000 -0.00460 -0.00460 2.07241 A73 2.06509 0.00261 0.00000 0.00946 0.00945 2.07454 A74 2.14109 -0.00134 0.00000 -0.00486 -0.00485 2.13624 A75 2.06561 -0.00135 0.00000 -0.00489 -0.00491 2.06070 A76 2.09943 0.00033 0.00000 0.00119 0.00121 2.10064 A77 2.11814 0.00102 0.00000 0.00369 0.00370 2.12184 A78 2.08345 -0.00146 0.00000 -0.00530 -0.00533 2.07812 A79 2.11722 0.00097 0.00000 0.00353 0.00354 2.12076 A80 2.08251 0.00049 0.00000 0.00178 0.00179 2.08430 A81 2.08611 -0.00133 0.00000 -0.00481 -0.00481 2.08130 A82 2.04640 0.00207 0.00000 0.00751 0.00752 2.05391 A83 2.15065 -0.00075 0.00000 -0.00270 -0.00271 2.14795 A84 3.12190 0.00140 0.00000 0.00506 0.00506 3.12696 A85 3.15098 -0.00051 0.00000 -0.00183 -0.00183 3.14915 D1 -0.00055 0.00011 0.00000 0.00038 0.00039 -0.00016 D2 3.13467 -0.00004 0.00000 -0.00015 -0.00015 3.13452 D3 0.01253 -0.00026 0.00000 -0.00096 -0.00095 0.01158 D4 -3.11703 0.00009 0.00000 0.00032 0.00032 -3.11671 D5 1.22525 -0.00089 0.00000 -0.00321 -0.00320 1.22205 D6 -0.90367 0.00043 0.00000 0.00157 0.00156 -0.90210 D7 -2.99025 -0.00054 0.00000 -0.00196 -0.00196 -2.99220 D8 0.00805 -0.00011 0.00000 -0.00041 -0.00041 0.00764 D9 3.08356 0.00011 0.00000 0.00039 0.00039 3.08395 D10 -0.01110 0.00017 0.00000 0.00062 0.00062 -0.01048 D11 3.13653 0.00005 0.00000 0.00018 0.00018 3.13671 D12 -3.07973 0.00009 0.00000 0.00034 0.00034 -3.07938 D13 0.06790 -0.00003 0.00000 -0.00010 -0.00009 0.06780 D14 -1.60182 -0.00013 0.00000 -0.00045 -0.00046 -1.60228 D15 2.53538 0.00026 0.00000 0.00095 0.00095 2.53633 D16 0.48953 0.00003 0.00000 0.00012 0.00012 0.48965 D17 1.46001 -0.00017 0.00000 -0.00061 -0.00062 1.45940 D18 -0.68597 0.00022 0.00000 0.00079 0.00079 -0.68518 D19 -2.73182 -0.00001 0.00000 -0.00004 -0.00004 -2.73186 D20 -0.00258 -0.00004 0.00000 -0.00014 -0.00014 -0.00272 D21 3.13186 0.00002 0.00000 0.00006 0.00006 3.13192 D22 -0.00375 0.00012 0.00000 0.00045 0.00045 -0.00330 D23 -3.13810 0.00007 0.00000 0.00025 0.00025 -3.13784 D24 0.00875 -0.00019 0.00000 -0.00069 -0.00068 0.00807 D25 -3.13919 -0.00005 0.00000 -0.00020 -0.00019 -3.13939 D26 -0.01150 0.00002 0.00000 0.00008 0.00008 -0.01142 D27 3.13662 0.00015 0.00000 0.00054 0.00054 3.13716 D28 0.02166 -0.00021 0.00000 -0.00077 -0.00077 0.02089 D29 -3.12140 -0.00036 0.00000 -0.00131 -0.00131 -3.12271 D30 0.93097 -0.00072 0.00000 -0.00261 -0.00262 0.92835 D31 3.05165 0.00045 0.00000 0.00163 0.00163 3.05328 D32 -1.11539 0.00013 0.00000 0.00045 0.00045 -1.11494 D33 3.05920 -0.00070 0.00000 -0.00254 -0.00254 3.05666 D34 -1.10330 0.00047 0.00000 0.00171 0.00172 -1.10159 D35 1.01284 0.00015 0.00000 0.00053 0.00053 1.01337 D36 -1.12687 -0.00061 0.00000 -0.00221 -0.00221 -1.12908 D37 0.99381 0.00056 0.00000 0.00204 0.00204 0.99585 D38 3.10995 0.00024 0.00000 0.00086 0.00086 3.11081 D39 -1.02808 0.00082 0.00000 0.00296 0.00294 -1.02514 D40 1.11618 -0.00113 0.00000 -0.00411 -0.00410 1.11208 D41 -3.11197 -0.00011 0.00000 -0.00039 -0.00039 -3.11237 D42 3.13470 0.00080 0.00000 0.00289 0.00287 3.13757 D43 -1.00424 -0.00116 0.00000 -0.00419 -0.00416 -1.00840 D44 1.05080 -0.00013 0.00000 -0.00047 -0.00046 1.05034 D45 1.02777 0.00092 0.00000 0.00333 0.00332 1.03109 D46 -3.11116 -0.00103 0.00000 -0.00374 -0.00372 -3.11488 D47 -1.05613 0.00000 0.00000 -0.00002 -0.00001 -1.05614 D48 -0.02869 0.00056 0.00000 0.00203 0.00202 -0.02667 D49 -3.13588 0.00048 0.00000 0.00172 0.00172 -3.13416 D50 2.04693 0.00044 0.00000 0.00160 0.00160 2.04854 D51 -1.06026 0.00036 0.00000 0.00130 0.00130 -1.05896 D52 -2.11345 -0.00144 0.00000 -0.00523 -0.00523 -2.11868 D53 1.06254 -0.00153 0.00000 -0.00553 -0.00553 1.05701 D54 1.00005 0.00034 0.00000 0.00123 0.00121 1.00126 D55 3.09627 0.00056 0.00000 0.00203 0.00201 3.09828 D56 -1.09171 0.00026 0.00000 0.00095 0.00093 -1.09077 D57 -1.13174 -0.00056 0.00000 -0.00204 -0.00202 -1.13376 D58 0.96448 -0.00034 0.00000 -0.00124 -0.00122 0.96326 D59 3.05969 -0.00064 0.00000 -0.00231 -0.00229 3.05740 D60 3.07969 0.00000 0.00000 0.00001 0.00001 3.07970 D61 -1.10727 0.00022 0.00000 0.00081 0.00081 -1.10646 D62 0.98794 -0.00007 0.00000 -0.00027 -0.00026 0.98767 D63 2.37137 -0.00107 0.00000 -0.00386 -0.00386 2.36752 D64 -0.77731 -0.00120 0.00000 -0.00433 -0.00432 -0.78163 D65 -1.77616 0.00103 0.00000 0.00374 0.00374 -1.77242 D66 1.35834 0.00090 0.00000 0.00327 0.00327 1.36161 D67 0.30793 -0.00012 0.00000 -0.00043 -0.00044 0.30749 D68 -2.84076 -0.00025 0.00000 -0.00090 -0.00091 -2.84166 D69 -0.02163 0.00029 0.00000 0.00106 0.00106 -0.02057 D70 3.12158 0.00045 0.00000 0.00164 0.00165 3.12322 D71 3.10689 -0.00012 0.00000 -0.00042 -0.00043 3.10647 D72 -0.03308 0.00004 0.00000 0.00016 0.00016 -0.03292 D73 2.82905 0.00015 0.00000 0.00055 0.00055 2.82960 D74 -0.29918 -0.00008 0.00000 -0.00028 -0.00028 -0.29947 D75 -0.31424 -0.00002 0.00000 -0.00006 -0.00005 -0.31429 D76 2.84071 -0.00025 0.00000 -0.00089 -0.00089 2.83983 D77 -3.13963 -0.00023 0.00000 -0.00083 -0.00083 -3.14046 D78 -0.02186 -0.00015 0.00000 -0.00055 -0.00055 -0.02242 D79 -0.01125 -0.00001 0.00000 -0.00002 -0.00002 -0.01127 D80 3.10651 0.00007 0.00000 0.00026 0.00026 3.10677 D81 3.13213 0.00038 0.00000 0.00139 0.00138 3.13352 D82 -0.00631 0.00014 0.00000 0.00052 0.00052 -0.00579 D83 0.00373 0.00012 0.00000 0.00045 0.00045 0.00417 D84 -3.13472 -0.00012 0.00000 -0.00042 -0.00042 -3.13513 D85 0.01065 -0.00010 0.00000 -0.00036 -0.00036 0.01028 D86 3.13687 0.00006 0.00000 0.00023 0.00023 3.13710 D87 -3.10744 -0.00018 0.00000 -0.00064 -0.00064 -3.10808 D88 0.01879 -0.00001 0.00000 -0.00005 -0.00005 0.01873 D89 3.13172 0.00020 0.00000 0.00072 0.00072 3.13245 D90 -0.00253 0.00010 0.00000 0.00038 0.00038 -0.00215 D91 0.00537 0.00004 0.00000 0.00016 0.00016 0.00553 D92 -3.12888 -0.00005 0.00000 -0.00018 -0.00018 -3.12907 D93 -3.13904 -0.00011 0.00000 -0.00041 -0.00041 -3.13944 D94 0.00313 -0.00006 0.00000 -0.00020 -0.00020 0.00293 D95 -0.00483 -0.00001 0.00000 -0.00004 -0.00004 -0.00487 D96 3.13735 0.00004 0.00000 0.00016 0.00016 3.13750 D97 0.00419 -0.00010 0.00000 -0.00038 -0.00038 0.00381 D98 -3.14056 0.00013 0.00000 0.00049 0.00048 -3.14008 D99 -3.13798 -0.00016 0.00000 -0.00058 -0.00058 -3.13857 D100 0.00045 0.00008 0.00000 0.00028 0.00028 0.00073 D101 -3.11013 0.00005 0.00000 0.00020 0.00020 -3.10993 D102 0.02689 -0.00007 0.00000 -0.00025 -0.00025 0.02664 D103 -0.00101 0.00007 0.00000 0.00025 0.00025 -0.00076 D104 3.13601 -0.00006 0.00000 -0.00020 -0.00020 3.13581 D105 -0.02775 -0.00006 0.00000 -0.00023 -0.00023 -0.02798 D106 3.10581 -0.00002 0.00000 -0.00007 -0.00007 3.10575 D107 -3.13620 -0.00005 0.00000 -0.00017 -0.00017 -3.13637 D108 -0.00264 0.00000 0.00000 -0.00001 -0.00001 -0.00265 D109 -3.13789 -0.00014 0.00000 -0.00051 -0.00051 -3.13840 D110 0.00378 -0.00007 0.00000 -0.00027 -0.00027 0.00351 D111 0.00831 -0.00001 0.00000 -0.00005 -0.00005 0.00826 D112 -3.13320 0.00005 0.00000 0.00019 0.00019 -3.13301 D113 3.13882 0.00008 0.00000 0.00030 0.00030 3.13912 D114 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D115 -0.00285 0.00002 0.00000 0.00006 0.00006 -0.00279 D116 -3.14148 -0.00006 0.00000 -0.00023 -0.00024 3.14147 D117 -0.00080 0.00006 0.00000 0.00022 0.00022 -0.00058 D118 -3.13946 -0.00003 0.00000 -0.00012 -0.00012 -3.13958 D119 3.13780 0.00014 0.00000 0.00051 0.00051 3.13831 D120 -0.00086 0.00005 0.00000 0.00018 0.00018 -0.00068 D121 3.13732 -0.00004 0.00000 -0.00013 -0.00013 3.13719 D122 0.00359 -0.00007 0.00000 -0.00024 -0.00024 0.00334 D123 -0.00714 0.00006 0.00000 0.00020 0.00020 -0.00694 D124 -3.14088 0.00002 0.00000 0.00009 0.00009 -3.14079 Item Value Threshold Converged? Maximum Force 0.013805 0.000002 NO RMS Force 0.002502 0.000001 NO Maximum Displacement 0.178073 0.000006 NO RMS Displacement 0.035108 0.000004 NO Predicted change in Energy=-1.687973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.016423 7.900589 6.640851 2 9 0 -2.006348 10.825129 2.886531 3 9 0 2.362660 9.482563 -0.022178 4 8 0 1.063236 8.362503 4.436187 5 7 0 1.138420 11.111822 5.116472 6 7 0 2.145203 10.828287 5.966206 7 7 0 2.773872 12.463807 4.520154 8 7 0 -0.530814 7.337746 6.460157 9 7 0 3.829970 4.419754 12.005646 10 6 0 3.093954 11.662566 5.568956 11 6 0 1.535044 12.084989 4.255888 12 6 0 -0.097624 10.363176 5.153760 13 6 0 -0.072011 9.151439 4.184510 14 6 0 -1.376204 8.296706 4.350701 15 6 0 -1.370422 7.095832 3.394516 16 6 0 -1.511867 7.830740 5.774847 17 6 0 -2.242797 7.214704 8.010479 18 6 0 -0.912778 6.991621 7.741015 19 6 0 3.024886 4.860142 11.264962 20 6 0 0.097304 6.435258 8.663371 21 6 0 -0.119523 6.413202 10.047889 22 6 0 0.837797 5.888893 10.905345 23 6 0 2.032690 5.390391 10.382485 24 6 0 2.264266 5.415402 9.009374 25 6 0 1.301322 5.932313 8.158752 26 6 0 0.045839 9.654971 2.751078 27 6 0 1.155706 9.328397 1.986873 28 6 0 1.277248 9.818523 0.697901 29 6 0 0.322591 10.641802 0.123853 30 6 0 -0.795236 10.976523 0.882571 31 6 0 -0.909024 10.477104 2.170916 32 1 0 4.053206 11.698779 6.059337 33 1 0 0.894054 12.474149 3.477988 34 1 0 0.925033 7.927177 5.301391 35 1 0 -2.233353 8.933055 4.118815 36 1 0 -2.791915 7.003436 8.917542 37 1 0 -1.030538 6.826411 10.466820 38 1 0 0.670823 5.876258 11.974778 39 1 0 3.195540 5.029906 8.614630 40 1 0 1.479725 5.950963 7.090893 41 1 0 1.924747 8.693510 2.407286 42 1 0 0.451332 11.006755 -0.888103 43 1 0 -1.577058 11.615147 0.488134 44 1 0 -0.925661 11.030679 4.914473 45 1 0 -0.213231 10.011896 6.178524 46 1 0 -0.484378 6.482833 3.571957 47 1 0 -2.260584 6.482085 3.547268 48 1 0 -1.358043 7.433077 2.358159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864987 0.000000 3 F 8.708222 5.417685 0.000000 4 O 4.660207 4.229457 4.777033 0.000000 5 N 5.467949 3.865798 5.528017 2.833231 0.000000 6 N 5.972349 5.169119 6.141580 3.097048 1.347610 7 N 7.671234 5.310791 5.448825 4.444549 2.204124 8 N 2.554936 5.206711 7.415733 2.772648 4.339986 9 N 9.368583 12.579734 13.132158 8.972002 9.974415 10 C 7.255214 5.823211 6.045493 4.037003 2.081387 11 C 6.626696 4.000481 5.075374 3.756596 1.358297 12 C 4.098190 2.999492 5.798173 2.421817 1.445568 13 C 4.033336 2.868388 4.871703 1.405186 2.485317 14 C 2.844647 2.988945 5.874302 2.441824 3.851573 15 C 3.727686 3.817081 5.595193 2.934659 5.038611 16 C 1.737391 4.189659 7.165611 2.950584 4.268839 17 C 1.716048 6.272633 9.532943 5.002286 5.915694 18 C 2.542028 6.281535 8.786378 4.087278 5.298272 19 C 8.192932 11.449563 12.214943 7.921286 8.969180 20 C 3.991626 7.554350 9.479275 4.745144 5.961096 21 C 4.712988 8.620339 10.816120 6.057219 6.926639 22 C 6.089979 9.836511 11.603897 6.929616 7.802590 23 C 6.767161 10.101462 11.185336 6.718017 7.827221 24 C 6.298550 9.219138 9.905575 5.571528 6.990810 25 C 4.982073 7.916858 8.980998 4.451966 6.009103 26 C 5.252203 2.366240 3.617780 2.354816 2.985169 27 C 6.411303 3.612226 2.348785 2.634509 3.602123 28 C 7.578439 4.072513 1.345177 4.017534 4.606047 29 C 7.818857 3.618005 2.350966 4.933556 5.080624 30 C 6.895855 2.346395 3.608711 4.786982 4.656527 31 C 5.573139 1.355488 4.062350 3.673254 3.642965 32 H 8.046369 6.895517 6.689871 4.765005 3.119213 33 H 6.798013 3.388425 4.832966 4.225210 2.144826 34 H 4.162923 4.777308 5.729431 0.978360 3.197139 35 H 2.835463 2.269360 6.210726 3.360618 4.136568 36 H 2.457358 7.183003 10.612930 6.065624 6.839188 37 H 4.442481 8.625701 11.339665 6.565973 7.189947 38 H 6.792974 10.689004 12.640993 7.947690 8.640957 39 H 7.122156 9.667232 9.752656 5.754330 7.311536 40 H 4.921273 7.320305 7.990466 3.610604 5.536181 41 H 6.554918 4.497442 2.591653 2.228947 3.715675 42 H 8.852046 4.507887 2.593485 5.976165 6.044671 43 H 7.329777 2.561392 4.508848 5.756558 5.389682 44 H 4.141150 2.307095 6.130273 3.362088 2.075528 45 H 3.539668 3.835862 6.735289 2.717647 2.040772 46 H 4.223671 4.652068 5.479216 2.583634 5.142620 47 H 3.486215 4.400367 6.566445 3.920960 5.953998 48 H 4.616302 3.493636 4.869294 3.323346 5.231997 6 7 8 9 10 6 N 0.000000 7 N 2.271831 0.000000 8 N 4.425939 6.400083 0.000000 9 N 8.965633 11.038783 7.634367 0.000000 10 C 1.324370 1.358097 5.712902 9.717563 0.000000 11 C 2.208344 1.322132 5.626979 11.139178 2.081535 12 C 2.430365 3.613806 3.323786 9.884261 3.470875 13 C 3.301863 4.379896 2.945938 9.939038 4.271508 14 C 4.628074 5.883585 2.466596 10.036593 5.726732 15 C 5.736238 6.874401 3.187729 10.409468 6.746399 16 C 4.732449 6.434837 1.294279 8.887795 5.994904 17 C 6.040827 8.056204 2.312904 7.787914 7.363791 18 C 5.217394 7.342353 1.380687 6.877153 6.526060 19 C 8.029285 10.167161 6.470523 1.179286 8.872554 20 C 5.546828 7.789331 2.462350 5.400542 6.773482 21 C 6.425115 8.691226 3.727702 4.837887 7.612036 22 C 7.106477 9.367420 4.871546 3.510290 8.179400 23 C 7.006204 9.216805 5.074288 2.609024 7.977250 24 C 6.210828 8.372146 4.243393 3.524257 7.179967 25 C 5.430466 7.620250 2.866564 4.845668 6.538836 26 C 4.015102 4.296668 4.411272 11.286017 4.611060 27 C 4.366219 4.343589 5.178543 11.472676 4.694301 28 C 5.433968 4.883342 6.528931 12.787815 5.516167 29 C 6.122890 5.353124 7.196793 13.863355 6.194478 30 C 5.874649 5.308724 6.664839 13.715194 6.128511 31 C 4.884247 4.798920 5.328808 12.484850 5.382920 32 H 2.099262 2.142673 6.339756 9.401736 1.077938 33 H 3.235037 2.149402 6.107881 12.091891 3.141715 34 H 3.216713 4.960802 1.951834 8.104796 4.327695 35 H 5.116299 6.139998 3.305380 10.924096 6.159004 36 H 6.907605 8.951572 3.356051 7.749913 8.219730 37 H 6.808515 9.034191 4.069955 5.637776 8.024269 38 H 7.924603 10.168090 5.830174 3.478874 8.965907 39 H 6.460541 8.497378 4.884014 3.503395 7.299221 40 H 5.049364 7.120440 2.522551 5.658891 6.127352 41 H 4.155935 4.404585 4.928858 10.678174 4.492049 42 H 7.062762 6.063533 8.271829 14.867836 7.007649 43 H 6.669606 5.992328 7.419963 14.617206 6.901837 44 H 3.252278 3.986965 4.022785 10.798384 4.121278 45 H 2.504753 4.205335 2.707629 9.031881 3.746165 46 H 5.615167 6.876578 3.012429 9.695205 6.604703 47 H 6.644674 7.878658 3.494164 10.625075 7.719824 48 H 6.067800 6.859679 4.185664 11.360881 6.929507 11 12 13 14 15 11 C 0.000000 12 C 2.537010 0.000000 13 C 3.345660 1.551904 0.000000 14 C 4.778644 2.559290 1.568154 0.000000 15 C 5.837413 3.923071 2.556459 1.535064 0.000000 16 C 5.448812 2.966322 2.519247 1.504567 2.495209 17 C 7.217252 4.761879 4.806381 3.913527 4.699179 18 C 6.639303 4.327325 4.245047 3.662273 4.371767 19 C 10.175714 8.796604 8.839615 8.887439 9.287677 20 C 7.308384 5.271044 5.240849 4.922940 5.509211 21 C 8.273696 6.289298 6.471430 6.130643 6.804270 22 C 9.115538 7.346765 7.526060 7.325484 7.921204 23 C 9.088481 7.523722 7.549181 7.513298 7.957474 24 C 8.222579 6.702593 6.534178 6.577095 6.896479 25 C 7.289883 5.533495 5.295603 5.221183 5.584794 26 C 3.222914 2.508986 1.523863 2.534932 2.994829 27 C 3.590421 3.559603 2.523531 3.614226 3.653372 28 C 4.226417 4.694848 3.797624 4.764418 4.657783 29 C 4.541646 5.055114 4.343481 5.123633 5.112478 30 C 4.247136 4.371030 3.841456 4.421183 4.658377 31 C 3.592475 3.093333 2.551968 3.118309 3.625339 32 H 3.121334 4.453459 5.198204 6.631140 7.596323 33 H 1.080482 2.871906 3.531693 4.833914 5.836190 34 H 4.330427 2.646075 1.933995 2.517152 3.097808 35 H 4.914702 2.770865 2.173340 1.092436 2.155145 36 H 8.140993 5.719537 5.866292 4.953062 5.703770 37 H 8.532909 6.450398 6.766974 6.299854 7.085590 38 H 9.943666 8.200563 8.483330 8.256843 8.903647 39 H 8.457546 7.160050 6.876764 7.053646 7.236411 40 H 6.757707 5.070319 4.593256 4.600815 4.805961 41 H 3.882182 3.797484 2.712060 3.851050 3.792800 42 H 5.366346 6.100791 5.426554 6.174893 6.079057 43 H 4.909369 5.052150 4.690226 5.096255 5.377171 44 H 2.756878 1.090167 2.189317 2.827620 4.241592 45 H 3.324261 1.089451 2.176332 2.763208 4.194427 46 H 5.994163 4.208175 2.768886 2.166087 1.091937 47 H 6.804518 4.724624 3.510182 2.172667 1.091974 48 H 5.797553 4.241405 2.818192 2.171730 1.089920 16 17 18 19 20 16 C 0.000000 17 C 2.431421 0.000000 18 C 2.220100 1.375255 0.000000 19 C 7.716731 6.624507 5.697947 0.000000 20 C 3.588924 2.551446 1.476667 4.221374 0.000000 21 C 4.712422 3.049874 2.507088 3.712219 1.401567 22 C 5.967721 4.430358 3.780675 2.443565 2.423487 23 C 6.304722 5.218651 4.268147 1.429819 2.791562 24 C 5.527676 4.954684 3.766538 2.444285 2.419824 25 C 4.147416 3.771907 2.489754 3.710629 1.399018 26 C 3.859721 6.233302 5.736885 10.215249 6.732340 27 C 4.869053 7.231967 6.545937 10.466235 7.352965 28 C 6.124201 8.523168 7.898927 11.802651 8.734270 29 C 6.572750 8.973577 8.536458 12.839560 9.522034 30 C 5.860365 8.188638 7.932938 12.641103 9.053207 31 C 4.511650 6.820756 6.570739 11.389802 7.713701 32 H 6.783266 7.972047 7.046018 8.655803 7.080594 33 H 5.711853 7.618732 7.176082 11.097319 7.999451 34 H 2.484339 4.228702 3.194460 7.027109 3.770128 35 H 2.116148 4.254160 4.316644 9.762434 5.685415 36 H 3.492776 1.081169 2.217095 6.628670 2.955506 37 H 4.822340 2.766578 2.733345 4.577085 2.162743 38 H 6.857353 5.098655 4.655811 2.660440 3.406879 39 H 6.169985 5.891845 4.635709 2.661240 3.402419 40 H 3.770300 4.037307 2.688810 4.582604 2.149026 41 H 4.888267 7.138001 6.276674 9.714085 6.897670 42 H 7.637809 10.041053 9.614768 13.860051 10.595026 43 H 6.501948 8.740297 8.626850 13.525827 9.821876 44 H 3.365040 5.087413 4.929857 9.695930 6.018188 45 H 2.570381 3.911456 3.471715 7.930815 4.366147 46 H 2.779445 4.829923 4.221781 8.609900 5.124755 47 H 2.709530 4.522975 4.434379 9.493666 5.633501 48 H 3.443190 5.725313 5.419251 10.254814 6.547471 21 22 23 24 25 21 C 0.000000 22 C 1.388017 0.000000 23 C 2.406267 1.396301 0.000000 24 C 2.785062 2.419444 1.392725 0.000000 25 C 2.412238 2.785770 2.402825 1.384925 0.000000 26 C 7.986229 9.016795 8.965076 7.877921 6.684112 27 C 8.666288 9.564015 9.314681 8.115169 7.046040 28 C 10.048356 10.946553 10.675684 9.457393 8.412343 29 C 10.796435 11.793903 11.650806 10.489893 9.364657 30 C 10.260777 11.358114 11.377627 10.311719 9.098484 31 C 8.898613 10.019646 10.097435 9.080480 7.835492 32 H 7.826720 8.220549 7.909984 7.168254 6.725514 33 H 8.995889 9.926449 9.957318 9.071914 8.054255 34 H 5.090428 5.963766 5.786165 4.674580 3.505080 35 H 6.780255 8.047103 8.365594 7.517981 6.149754 36 H 2.961036 4.285834 5.293844 5.300495 4.298564 37 H 1.084524 2.135865 3.384174 3.869215 3.400611 38 H 2.150781 1.082464 2.150848 3.397803 3.868168 39 H 3.867477 3.397673 2.146503 1.082451 2.147144 40 H 3.393388 3.868587 3.384462 2.140771 1.082819 41 H 8.231504 9.014674 8.632847 7.378946 6.410322 42 H 11.875290 12.861853 12.691351 11.511300 10.407594 43 H 10.980599 12.130119 12.234216 11.216245 9.970860 44 H 6.951468 8.089394 8.394274 7.646907 6.440352 45 H 5.285013 6.359768 6.638958 5.939652 4.781022 46 H 6.486576 7.475258 7.342503 6.185464 4.952826 47 H 6.844484 8.005819 8.145194 7.172635 5.852795 48 H 7.855318 8.958828 8.947594 7.837781 6.555257 26 27 28 29 30 26 C 0.000000 27 C 1.386530 0.000000 28 C 2.399720 1.384358 0.000000 29 C 2.820060 2.426923 1.385167 0.000000 30 C 2.438283 2.782441 2.381230 1.391844 0.000000 31 C 1.387175 2.369917 2.717220 2.394675 1.386434 32 H 5.583969 5.531652 6.323472 7.089757 7.129371 33 H 3.032430 3.491080 3.863687 3.864491 3.439880 34 H 3.203490 3.605920 4.989326 5.876991 5.637713 35 H 2.754375 4.023331 4.981067 5.041070 4.088669 36 H 7.287575 8.308027 9.594024 10.013332 9.183294 37 H 8.288064 9.107639 10.474273 11.106985 10.446847 38 H 9.987288 10.578782 11.961487 12.777954 12.296304 39 H 8.105127 8.158745 9.449091 10.575467 10.539131 40 H 5.883001 6.128872 7.474582 8.478359 8.305117 41 H 2.138433 1.082244 2.146371 3.402471 3.864610 42 H 3.903253 3.402722 2.146960 1.083430 2.165671 43 H 3.405437 3.865675 3.379189 2.165356 1.083820 44 H 2.741654 3.975009 4.909340 4.965824 4.034374 45 H 3.455705 4.462185 5.682971 6.110886 5.414458 46 H 3.319252 3.646862 4.742400 5.462384 5.246206 47 H 4.002588 4.712469 5.636219 5.974597 5.426585 48 H 2.657458 3.170020 3.923209 4.255886 3.879449 31 32 33 34 35 31 C 0.000000 32 H 6.421529 0.000000 33 H 2.991274 4.152685 0.000000 34 H 4.434610 4.958320 4.899052 0.000000 35 H 2.816424 7.136923 4.767670 3.519329 0.000000 36 H 7.818478 8.779023 8.550076 5.267403 5.202230 37 H 9.064455 8.307245 9.189383 5.631837 6.795725 38 H 10.944379 8.962964 10.759993 6.986057 8.915964 39 H 9.383009 7.192982 9.332668 4.952468 8.057283 40 H 7.099173 6.381560 7.479843 2.723128 5.613651 41 H 3.356685 5.186469 4.062261 3.156349 4.502944 42 H 3.389497 7.856164 4.627311 6.929504 6.047891 43 H 2.138496 7.921184 3.972846 6.559651 4.561380 44 H 2.798898 5.152299 2.731018 3.634075 2.596759 45 H 4.094078 4.589364 3.818594 2.532008 3.080129 46 H 4.254109 7.347300 6.148559 2.657726 3.059666 47 H 4.436353 8.566699 6.772102 3.913233 2.516875 48 H 3.082658 7.821544 5.633682 3.757550 2.473058 36 37 38 39 40 36 H 0.000000 37 H 2.352456 0.000000 38 H 4.754764 2.464013 0.000000 39 H 6.311591 4.951542 4.287318 0.000000 40 H 4.763533 4.297058 4.950983 2.472679 0.000000 41 H 8.215027 8.784979 10.052171 7.319019 5.445713 42 H 11.076817 12.190385 13.850050 11.556615 9.501737 43 H 9.684971 11.081735 13.035752 11.497088 9.220810 44 H 5.977135 6.965301 8.886210 8.166073 6.027122 45 H 4.816914 5.404145 7.175069 6.509574 4.493295 46 H 5.845599 6.924989 8.503519 6.409473 4.064911 47 H 5.421619 7.036460 8.943327 7.586585 5.179699 48 H 6.728008 8.137917 9.950847 8.102702 5.713875 41 42 43 44 45 41 H 0.000000 42 H 4.287381 0.000000 43 H 4.947903 2.525576 0.000000 44 H 4.457934 5.963772 4.512028 0.000000 45 H 4.531151 7.167189 6.067205 1.772935 0.000000 46 H 3.470941 6.421336 6.086424 4.762351 4.395680 47 H 4.868978 6.891998 6.014469 4.933657 4.855381 48 H 3.516790 5.155892 4.586357 4.434461 4.749326 46 47 48 46 H 0.000000 47 H 1.776378 0.000000 48 H 1.771880 1.770013 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2316690 0.0738825 0.0658737 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.4624825102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3130.4199433089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= 0.000000 0.006610 -0.011876 Rot= 1.000000 -0.000309 0.000029 0.000066 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3650 3648. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3650 3648. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98552166 A.U. after 12 cycles NFock= 12 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 0.000108383 0.000003987 -0.000901174 2 9 -0.000899412 0.000835661 -0.000507130 3 9 -0.001704122 0.000536489 0.001381338 4 8 -0.001568883 -0.001103011 0.004378520 5 7 0.002765363 0.008747018 -0.008416988 6 7 0.004913577 0.003493630 -0.001048051 7 7 -0.006428529 -0.003972907 0.000291433 8 7 0.003822717 -0.003328599 0.007066179 9 7 -0.030437841 0.016947217 -0.028684986 10 6 -0.000470927 -0.002898409 0.003103594 11 6 -0.002177285 -0.005274678 0.005100820 12 6 0.000466125 0.000019552 -0.000014353 13 6 0.000073381 -0.002865761 0.000330938 14 6 0.001138558 0.001940688 -0.000600434 15 6 0.000129557 -0.000837483 0.002205929 16 6 -0.006382738 0.002702630 -0.005749780 17 6 0.009259478 -0.001756601 -0.000022604 18 6 -0.005472095 0.000081497 0.002247894 19 6 0.033061693 -0.018786301 0.031705688 20 6 -0.001642486 0.000619522 0.001547933 21 6 0.001494247 -0.000880486 0.000320257 22 6 -0.003950846 0.002197568 -0.001752300 23 6 -0.000304789 0.000148558 0.002078650 24 6 0.000430485 -0.000008166 -0.004007053 25 6 -0.000527112 0.000674751 -0.001132379 26 6 -0.000025165 -0.001623645 0.005191616 27 6 0.005683813 -0.002361507 -0.002800604 28 6 0.001758336 -0.000091157 -0.002329425 29 6 -0.001200863 0.000255046 0.000714331 30 6 0.000494859 -0.000797349 0.000735734 31 6 -0.003789192 0.004057645 -0.004486791 32 1 0.001633825 -0.000290944 0.001273719 33 1 -0.000223317 -0.000088058 0.000053704 34 1 -0.000055198 0.003091805 -0.004795919 35 1 0.000284234 0.000299902 -0.000288092 36 1 0.000635315 0.000160728 -0.000930551 37 1 -0.000165950 -0.000058111 -0.000133534 38 1 -0.000526394 0.000133285 0.000927685 39 1 0.000783800 -0.000316291 -0.000862858 40 1 -0.000067621 -0.000095233 -0.000551261 41 1 -0.000132709 0.000350033 -0.000351403 42 1 -0.000060886 0.000089291 0.000264325 43 1 0.000203917 -0.000146265 0.000138175 44 1 -0.000333869 -0.000110212 -0.000064136 45 1 -0.000048590 0.000135974 0.000823481 46 1 -0.000132841 -0.000073286 -0.000138432 47 1 -0.000367640 -0.000249653 0.000060128 48 1 -0.000044363 0.000491639 -0.001371835 ------------------------------------------------------------------- Cartesian Forces: Max 0.033061693 RMS 0.006114108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045124711 RMS 0.003232946 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 173 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00757527 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28319 -0.00154 0.00000 -0.00170 -0.00170 3.28149 R2 3.24286 0.00207 0.00000 0.00230 0.00230 3.24516 R3 2.56150 0.00067 0.00000 0.00075 0.00075 2.56225 R4 2.54202 -0.00225 0.00000 -0.00249 -0.00249 2.53953 R5 2.65542 -0.00250 0.00000 -0.00277 -0.00277 2.65264 R6 1.84883 -0.00561 0.00000 -0.00622 -0.00622 1.84262 R7 2.54661 0.00351 0.00000 0.00389 0.00389 2.55051 R8 2.56681 -0.01108 0.00000 -0.01227 -0.01227 2.55454 R9 2.73173 -0.00015 0.00000 -0.00016 -0.00016 2.73157 R10 2.50270 -0.00590 0.00000 -0.00653 -0.00653 2.49617 R11 2.56643 0.00067 0.00000 0.00074 0.00074 2.56717 R12 2.49847 -0.00295 0.00000 -0.00327 -0.00327 2.49520 R13 2.44583 0.00832 0.00000 0.00921 0.00921 2.45505 R14 2.60912 -0.00058 0.00000 -0.00065 -0.00065 2.60847 R15 2.22853 -0.04512 0.00000 -0.05000 -0.05000 2.17853 R16 2.03701 0.00202 0.00000 0.00224 0.00224 2.03925 R17 2.04181 0.00006 0.00000 0.00007 0.00007 2.04188 R18 2.93267 0.00050 0.00000 0.00055 0.00055 2.93322 R19 2.06012 0.00020 0.00000 0.00022 0.00022 2.06034 R20 2.05876 0.00074 0.00000 0.00082 0.00082 2.05958 R21 2.96338 -0.00084 0.00000 -0.00093 -0.00093 2.96245 R22 2.87968 0.00232 0.00000 0.00257 0.00257 2.88225 R23 2.90085 0.00005 0.00000 0.00006 0.00006 2.90091 R24 2.84322 0.00158 0.00000 0.00175 0.00175 2.84497 R25 2.06440 0.00001 0.00000 0.00001 0.00001 2.06442 R26 2.06346 -0.00009 0.00000 -0.00010 -0.00010 2.06336 R27 2.06353 0.00045 0.00000 0.00050 0.00050 2.06403 R28 2.05965 0.00146 0.00000 0.00161 0.00161 2.06126 R29 2.59886 -0.00838 0.00000 -0.00929 -0.00929 2.58957 R30 2.04311 -0.00113 0.00000 -0.00126 -0.00126 2.04186 R31 2.79050 -0.00182 0.00000 -0.00202 -0.00202 2.78847 R32 2.70197 0.00437 0.00000 0.00484 0.00484 2.70681 R33 2.64858 -0.00106 0.00000 -0.00117 -0.00117 2.64741 R34 2.64376 0.00031 0.00000 0.00035 0.00035 2.64411 R35 2.62297 -0.00216 0.00000 -0.00240 -0.00240 2.62058 R36 2.04945 0.00007 0.00000 0.00007 0.00007 2.04953 R37 2.63863 0.00324 0.00000 0.00359 0.00359 2.64222 R38 2.04556 0.00100 0.00000 0.00110 0.00110 2.04666 R39 2.63187 0.00560 0.00000 0.00620 0.00620 2.63807 R40 2.61713 0.00102 0.00000 0.00113 0.00113 2.61826 R41 2.04554 0.00110 0.00000 0.00122 0.00122 2.04676 R42 2.04623 0.00053 0.00000 0.00059 0.00059 2.04682 R43 2.62016 0.00643 0.00000 0.00713 0.00713 2.62729 R44 2.62138 0.00708 0.00000 0.00784 0.00784 2.62922 R45 2.61606 0.00078 0.00000 0.00087 0.00087 2.61692 R46 2.04514 -0.00044 0.00000 -0.00048 -0.00048 2.04466 R47 2.61759 0.00040 0.00000 0.00044 0.00044 2.61803 R48 2.63020 -0.00094 0.00000 -0.00104 -0.00104 2.62916 R49 2.04739 -0.00022 0.00000 -0.00025 -0.00025 2.04714 R50 2.61998 -0.00172 0.00000 -0.00191 -0.00191 2.61807 R51 2.04812 -0.00028 0.00000 -0.00031 -0.00031 2.04781 A1 1.56215 0.00025 0.00000 0.00027 0.00028 1.56243 A2 1.86929 -0.00191 0.00000 -0.00212 -0.00212 1.86717 A3 1.90932 0.00170 0.00000 0.00188 0.00188 1.91120 A4 2.11014 -0.00038 0.00000 -0.00042 -0.00042 2.10973 A5 2.26149 -0.00132 0.00000 -0.00146 -0.00146 2.26002 A6 1.78598 0.00049 0.00000 0.00054 0.00055 1.78652 A7 1.77844 0.00355 0.00000 0.00394 0.00393 1.78237 A8 1.95735 0.00069 0.00000 0.00076 0.00076 1.95811 A9 2.02023 -0.00430 0.00000 -0.00476 -0.00476 2.01547 A10 2.12024 0.00161 0.00000 0.00178 0.00178 2.12202 A11 2.14270 0.00269 0.00000 0.00298 0.00298 2.14568 A12 1.93077 -0.00144 0.00000 -0.00160 -0.00160 1.92917 A13 2.14238 0.00048 0.00000 0.00054 0.00054 2.14292 A14 2.21002 0.00096 0.00000 0.00106 0.00106 2.21108 A15 1.95428 -0.00010 0.00000 -0.00011 -0.00011 1.95416 A16 1.90360 0.00026 0.00000 0.00029 0.00029 1.90389 A17 1.85666 -0.00021 0.00000 -0.00023 -0.00023 1.85643 A18 1.93214 -0.00027 0.00000 -0.00030 -0.00030 1.93184 A19 1.91502 0.00042 0.00000 0.00047 0.00047 1.91548 A20 1.90000 -0.00010 0.00000 -0.00011 -0.00011 1.89989 A21 1.91756 -0.00031 0.00000 -0.00034 -0.00034 1.91722 A22 1.92507 0.00034 0.00000 0.00038 0.00038 1.92545 A23 1.86661 -0.00011 0.00000 -0.00012 -0.00012 1.86649 A24 1.92375 -0.00068 0.00000 -0.00075 -0.00075 1.92299 A25 1.90791 0.00031 0.00000 0.00034 0.00034 1.90825 A26 1.92209 0.00047 0.00000 0.00052 0.00052 1.92261 A27 1.93612 0.00101 0.00000 0.00112 0.00112 1.93724 A28 1.92209 0.00096 0.00000 0.00106 0.00106 1.92315 A29 1.88868 -0.00093 0.00000 -0.00103 -0.00103 1.88765 A30 1.92587 -0.00170 0.00000 -0.00188 -0.00188 1.92399 A31 1.90332 0.00022 0.00000 0.00025 0.00025 1.90357 A32 1.88659 0.00043 0.00000 0.00047 0.00047 1.88707 A33 1.91878 0.00030 0.00000 0.00033 0.00033 1.91912 A34 1.92782 -0.00005 0.00000 -0.00005 -0.00005 1.92777 A35 1.92865 -0.00011 0.00000 -0.00012 -0.00012 1.92853 A36 1.89992 -0.00010 0.00000 -0.00011 -0.00011 1.89981 A37 1.89547 -0.00006 0.00000 -0.00006 -0.00006 1.89541 A38 1.89250 0.00001 0.00000 0.00001 0.00001 1.89251 A39 1.99084 -0.00351 0.00000 -0.00389 -0.00389 1.98695 A40 2.13820 0.00080 0.00000 0.00089 0.00089 2.13908 A41 2.15413 0.00271 0.00000 0.00300 0.00300 2.15713 A42 1.92244 0.00233 0.00000 0.00258 0.00258 1.92502 A43 2.11617 -0.00109 0.00000 -0.00121 -0.00120 2.11496 A44 2.24449 -0.00125 0.00000 -0.00138 -0.00138 2.24310 A45 1.99177 0.00026 0.00000 0.00028 0.00028 1.99206 A46 2.07679 0.00134 0.00000 0.00148 0.00149 2.07827 A47 2.21462 -0.00160 0.00000 -0.00177 -0.00177 2.21285 A48 2.11429 -0.00077 0.00000 -0.00086 -0.00086 2.11343 A49 2.09305 -0.00058 0.00000 -0.00064 -0.00064 2.09241 A50 2.07578 0.00135 0.00000 0.00150 0.00150 2.07728 A51 2.10538 0.00082 0.00000 0.00091 0.00091 2.10629 A52 2.10080 -0.00058 0.00000 -0.00064 -0.00064 2.10016 A53 2.07676 -0.00024 0.00000 -0.00027 -0.00027 2.07650 A54 2.08720 0.00034 0.00000 0.00037 0.00037 2.08757 A55 2.10405 -0.00058 0.00000 -0.00064 -0.00064 2.10341 A56 2.09184 0.00024 0.00000 0.00027 0.00027 2.09212 A57 2.08877 0.00063 0.00000 0.00070 0.00070 2.08947 A58 2.09414 0.00082 0.00000 0.00091 0.00091 2.09505 A59 2.10026 -0.00145 0.00000 -0.00161 -0.00161 2.09865 A60 2.09052 -0.00064 0.00000 -0.00071 -0.00071 2.08982 A61 2.09001 0.00082 0.00000 0.00091 0.00091 2.09092 A62 2.10265 -0.00019 0.00000 -0.00021 -0.00021 2.10245 A63 2.10718 -0.00042 0.00000 -0.00047 -0.00047 2.10671 A64 2.08439 0.00011 0.00000 0.00012 0.00012 2.08452 A65 2.09161 0.00031 0.00000 0.00035 0.00035 2.09196 A66 2.09732 0.00044 0.00000 0.00049 0.00049 2.09781 A67 2.13651 0.00140 0.00000 0.00155 0.00155 2.13805 A68 2.04888 -0.00184 0.00000 -0.00204 -0.00204 2.04684 A69 2.09448 -0.00080 0.00000 -0.00089 -0.00089 2.09360 A70 2.08619 0.00066 0.00000 0.00073 0.00073 2.08692 A71 2.10251 0.00014 0.00000 0.00016 0.00016 2.10266 A72 2.07241 -0.00046 0.00000 -0.00051 -0.00051 2.07189 A73 2.07454 0.00001 0.00000 0.00002 0.00002 2.07456 A74 2.13624 0.00045 0.00000 0.00050 0.00050 2.13674 A75 2.06070 0.00135 0.00000 0.00150 0.00150 2.06220 A76 2.10064 -0.00056 0.00000 -0.00062 -0.00062 2.10002 A77 2.12184 -0.00079 0.00000 -0.00088 -0.00088 2.12097 A78 2.07812 0.00110 0.00000 0.00122 0.00122 2.07934 A79 2.12076 -0.00052 0.00000 -0.00058 -0.00058 2.12018 A80 2.08430 -0.00058 0.00000 -0.00064 -0.00064 2.08366 A81 2.08130 0.00160 0.00000 0.00177 0.00177 2.08307 A82 2.05391 -0.00133 0.00000 -0.00147 -0.00147 2.05244 A83 2.14795 -0.00027 0.00000 -0.00030 -0.00030 2.14765 A84 3.12696 0.00104 0.00000 0.00115 0.00115 3.12811 A85 3.14915 -0.00038 0.00000 -0.00043 -0.00043 3.14872 D1 -0.00016 0.00009 0.00000 0.00010 0.00010 -0.00006 D2 3.13452 -0.00009 0.00000 -0.00010 -0.00010 3.13443 D3 0.01158 -0.00020 0.00000 -0.00022 -0.00022 0.01136 D4 -3.11671 0.00010 0.00000 0.00011 0.00011 -3.11660 D5 1.22205 -0.00042 0.00000 -0.00047 -0.00047 1.22158 D6 -0.90210 0.00041 0.00000 0.00045 0.00045 -0.90165 D7 -2.99220 -0.00028 0.00000 -0.00031 -0.00031 -2.99252 D8 0.00764 -0.00003 0.00000 -0.00003 -0.00003 0.00761 D9 3.08395 -0.00007 0.00000 -0.00008 -0.00008 3.08387 D10 -0.01048 0.00014 0.00000 0.00015 0.00015 -0.01032 D11 3.13671 0.00003 0.00000 0.00004 0.00004 3.13675 D12 -3.07938 0.00013 0.00000 0.00014 0.00014 -3.07925 D13 0.06780 0.00002 0.00000 0.00002 0.00002 0.06783 D14 -1.60228 -0.00024 0.00000 -0.00026 -0.00026 -1.60254 D15 2.53633 -0.00001 0.00000 -0.00001 -0.00001 2.53632 D16 0.48965 0.00009 0.00000 0.00010 0.00010 0.48975 D17 1.45940 -0.00016 0.00000 -0.00017 -0.00017 1.45923 D18 -0.68518 0.00007 0.00000 0.00008 0.00008 -0.68510 D19 -2.73186 0.00017 0.00000 0.00019 0.00019 -2.73167 D20 -0.00272 -0.00005 0.00000 -0.00005 -0.00005 -0.00277 D21 3.13192 0.00001 0.00000 0.00001 0.00001 3.13194 D22 -0.00330 0.00014 0.00000 0.00015 0.00015 -0.00315 D23 -3.13784 0.00008 0.00000 0.00009 0.00009 -3.13775 D24 0.00807 -0.00014 0.00000 -0.00016 -0.00016 0.00791 D25 -3.13939 -0.00003 0.00000 -0.00004 -0.00004 -3.13942 D26 -0.01142 0.00010 0.00000 0.00011 0.00011 -0.01131 D27 3.13716 0.00028 0.00000 0.00031 0.00031 3.13747 D28 0.02089 -0.00025 0.00000 -0.00028 -0.00028 0.02062 D29 -3.12271 -0.00035 0.00000 -0.00039 -0.00039 -3.12310 D30 0.92835 0.00001 0.00000 0.00002 0.00002 0.92836 D31 3.05328 -0.00020 0.00000 -0.00023 -0.00023 3.05305 D32 -1.11494 0.00014 0.00000 0.00015 0.00015 -1.11479 D33 3.05666 0.00009 0.00000 0.00009 0.00009 3.05676 D34 -1.10159 -0.00013 0.00000 -0.00015 -0.00015 -1.10173 D35 1.01337 0.00021 0.00000 0.00023 0.00023 1.01361 D36 -1.12908 0.00006 0.00000 0.00007 0.00007 -1.12902 D37 0.99585 -0.00016 0.00000 -0.00017 -0.00017 0.99568 D38 3.11081 0.00019 0.00000 0.00021 0.00021 3.11102 D39 -1.02514 -0.00002 0.00000 -0.00002 -0.00002 -1.02517 D40 1.11208 -0.00083 0.00000 -0.00092 -0.00092 1.11116 D41 -3.11237 -0.00032 0.00000 -0.00035 -0.00035 -3.11272 D42 3.13757 0.00059 0.00000 0.00065 0.00065 3.13822 D43 -1.00840 -0.00022 0.00000 -0.00024 -0.00024 -1.00864 D44 1.05034 0.00029 0.00000 0.00032 0.00032 1.05066 D45 1.03109 0.00034 0.00000 0.00038 0.00038 1.03147 D46 -3.11488 -0.00046 0.00000 -0.00051 -0.00051 -3.11539 D47 -1.05614 0.00005 0.00000 0.00005 0.00005 -1.05609 D48 -0.02667 0.00019 0.00000 0.00021 0.00021 -0.02646 D49 -3.13416 0.00021 0.00000 0.00023 0.00023 -3.13393 D50 2.04854 -0.00007 0.00000 -0.00008 -0.00008 2.04846 D51 -1.05896 -0.00005 0.00000 -0.00006 -0.00006 -1.05901 D52 -2.11868 -0.00042 0.00000 -0.00047 -0.00047 -2.11915 D53 1.05701 -0.00040 0.00000 -0.00045 -0.00045 1.05656 D54 1.00126 0.00037 0.00000 0.00041 0.00041 1.00167 D55 3.09828 0.00041 0.00000 0.00045 0.00045 3.09873 D56 -1.09077 0.00032 0.00000 0.00035 0.00035 -1.09042 D57 -1.13376 -0.00037 0.00000 -0.00041 -0.00041 -1.13417 D58 0.96326 -0.00033 0.00000 -0.00037 -0.00037 0.96290 D59 3.05740 -0.00042 0.00000 -0.00047 -0.00047 3.05693 D60 3.07970 -0.00001 0.00000 -0.00002 -0.00002 3.07969 D61 -1.10646 0.00002 0.00000 0.00002 0.00002 -1.10644 D62 0.98767 -0.00007 0.00000 -0.00007 -0.00007 0.98760 D63 2.36752 -0.00041 0.00000 -0.00046 -0.00046 2.36706 D64 -0.78163 -0.00063 0.00000 -0.00070 -0.00070 -0.78233 D65 -1.77242 0.00037 0.00000 0.00041 0.00041 -1.77201 D66 1.36161 0.00015 0.00000 0.00017 0.00017 1.36178 D67 0.30749 -0.00009 0.00000 -0.00010 -0.00010 0.30739 D68 -2.84166 -0.00030 0.00000 -0.00034 -0.00034 -2.84200 D69 -0.02057 0.00030 0.00000 0.00033 0.00033 -0.02024 D70 3.12322 0.00040 0.00000 0.00045 0.00045 3.12367 D71 3.10647 -0.00003 0.00000 -0.00003 -0.00003 3.10644 D72 -0.03292 0.00008 0.00000 0.00009 0.00009 -0.03283 D73 2.82960 0.00017 0.00000 0.00019 0.00019 2.82979 D74 -0.29947 -0.00008 0.00000 -0.00009 -0.00009 -0.29956 D75 -0.31429 0.00006 0.00000 0.00007 0.00007 -0.31422 D76 2.83983 -0.00019 0.00000 -0.00022 -0.00022 2.83961 D77 -3.14046 -0.00023 0.00000 -0.00026 -0.00026 -3.14072 D78 -0.02242 -0.00012 0.00000 -0.00013 -0.00013 -0.02255 D79 -0.01127 0.00001 0.00000 0.00001 0.00001 -0.01126 D80 3.10677 0.00012 0.00000 0.00013 0.00013 3.10691 D81 3.13352 0.00031 0.00000 0.00035 0.00035 3.13386 D82 -0.00579 0.00009 0.00000 0.00009 0.00009 -0.00569 D83 0.00417 0.00008 0.00000 0.00009 0.00009 0.00426 D84 -3.13513 -0.00015 0.00000 -0.00017 -0.00017 -3.13530 D85 0.01028 -0.00010 0.00000 -0.00011 -0.00011 0.01017 D86 3.13710 0.00006 0.00000 0.00007 0.00007 3.13717 D87 -3.10808 -0.00021 0.00000 -0.00023 -0.00023 -3.10831 D88 0.01873 -0.00004 0.00000 -0.00005 -0.00005 0.01869 D89 3.13245 0.00020 0.00000 0.00022 0.00022 3.13267 D90 -0.00215 0.00009 0.00000 0.00010 0.00010 -0.00205 D91 0.00553 0.00004 0.00000 0.00004 0.00004 0.00557 D92 -3.12907 -0.00007 0.00000 -0.00008 -0.00008 -3.12914 D93 -3.13944 -0.00010 0.00000 -0.00011 -0.00011 -3.13955 D94 0.00293 -0.00005 0.00000 -0.00005 -0.00005 0.00288 D95 -0.00487 0.00001 0.00000 0.00001 0.00001 -0.00486 D96 3.13750 0.00006 0.00000 0.00007 0.00007 3.13757 D97 0.00381 -0.00009 0.00000 -0.00010 -0.00010 0.00371 D98 -3.14008 0.00013 0.00000 0.00015 0.00015 -3.13993 D99 -3.13857 -0.00014 0.00000 -0.00016 -0.00016 -3.13872 D100 0.00073 0.00009 0.00000 0.00010 0.00010 0.00083 D101 -3.10993 0.00003 0.00000 0.00003 0.00003 -3.10990 D102 0.02664 -0.00009 0.00000 -0.00010 -0.00010 0.02654 D103 -0.00076 0.00007 0.00000 0.00008 0.00008 -0.00068 D104 3.13581 -0.00005 0.00000 -0.00005 -0.00005 3.13576 D105 -0.02798 0.00005 0.00000 0.00005 0.00005 -0.02793 D106 3.10575 0.00001 0.00000 0.00001 0.00001 3.10576 D107 -3.13637 0.00003 0.00000 0.00003 0.00003 -3.13635 D108 -0.00265 -0.00001 0.00000 -0.00002 -0.00002 -0.00266 D109 -3.13840 -0.00013 0.00000 -0.00015 -0.00015 -3.13855 D110 0.00351 -0.00007 0.00000 -0.00008 -0.00008 0.00343 D111 0.00826 -0.00001 0.00000 -0.00002 -0.00002 0.00824 D112 -3.13301 0.00005 0.00000 0.00005 0.00005 -3.13296 D113 3.13912 0.00007 0.00000 0.00007 0.00007 3.13919 D114 0.00019 -0.00001 0.00000 -0.00001 -0.00001 0.00019 D115 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D116 3.14147 -0.00007 0.00000 -0.00008 -0.00008 3.14139 D117 -0.00058 0.00005 0.00000 0.00005 0.00005 -0.00052 D118 -3.13958 -0.00004 0.00000 -0.00004 -0.00004 -3.13962 D119 3.13831 0.00012 0.00000 0.00014 0.00014 3.13845 D120 -0.00068 0.00004 0.00000 0.00004 0.00004 -0.00064 D121 3.13719 -0.00007 0.00000 -0.00008 -0.00008 3.13711 D122 0.00334 -0.00004 0.00000 -0.00005 -0.00005 0.00329 D123 -0.00694 0.00001 0.00000 0.00001 0.00001 -0.00693 D124 -3.14079 0.00004 0.00000 0.00004 0.00004 -3.14075 Item Value Threshold Converged? Maximum Force 0.045125 0.000002 NO RMS Force 0.003233 0.000001 NO Maximum Displacement 0.047363 0.000006 NO RMS Displacement 0.007574 0.000004 NO Predicted change in Energy=-3.474605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.008282 7.899665 6.645068 2 9 0 -2.011428 10.830624 2.878427 3 9 0 2.358430 9.489073 -0.032114 4 8 0 1.065394 8.367208 4.432068 5 7 0 1.139445 11.115447 5.112761 6 7 0 2.148967 10.832218 5.962619 7 7 0 2.767421 12.463621 4.516884 8 7 0 -0.523098 7.335216 6.465119 9 7 0 3.804906 4.417939 12.006999 10 6 0 3.094592 11.664793 5.565850 11 6 0 1.530158 12.084232 4.254760 12 6 0 -0.095660 10.365507 5.151840 13 6 0 -0.070072 9.153765 4.182130 14 6 0 -1.372848 8.298317 4.351097 15 6 0 -1.369233 7.096278 3.396318 16 6 0 -1.506463 7.831135 5.776018 17 6 0 -2.231174 7.212284 8.013501 18 6 0 -0.906022 6.988973 7.745289 19 6 0 3.020153 4.849742 11.281245 20 6 0 0.100711 6.431323 8.668815 21 6 0 -0.119861 6.409718 10.052120 22 6 0 0.832568 5.884522 10.912423 23 6 0 2.030142 5.382704 10.393809 24 6 0 2.265674 5.407477 9.018037 25 6 0 1.304765 5.926639 8.165509 26 6 0 0.045391 9.657671 2.747190 27 6 0 1.157352 9.331689 1.978934 28 6 0 1.275003 9.822855 0.689505 29 6 0 0.317821 10.645039 0.117535 30 6 0 -0.799249 10.978913 0.876727 31 6 0 -0.912878 10.481164 2.164644 32 1 0 4.055836 11.702707 6.054809 33 1 0 0.886880 12.472071 3.478039 34 1 0 0.927710 7.934405 5.294905 35 1 0 -2.230264 8.934740 4.120369 36 1 0 -2.779177 7.000599 8.920348 37 1 0 -1.031602 6.824611 10.467896 38 1 0 0.661016 5.872886 11.981735 39 1 0 3.197445 5.020264 8.624378 40 1 0 1.484786 5.945421 7.097609 41 1 0 1.928203 8.698020 2.397207 42 1 0 0.444582 11.010156 -0.894471 43 1 0 -1.581539 11.616619 0.482190 44 1 0 -0.925049 11.031930 4.913692 45 1 0 -0.209323 10.014232 6.177282 46 1 0 -0.483101 6.483117 3.572429 47 1 0 -2.259457 6.482801 3.551651 48 1 0 -1.358934 7.432674 2.358764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.875635 0.000000 3 F 8.712782 5.419102 0.000000 4 O 4.659486 4.236632 4.781155 0.000000 5 N 5.467436 3.873160 5.531795 2.832251 0.000000 6 N 5.971835 5.178912 6.146929 3.097255 1.349671 7 N 7.662741 5.309295 5.450559 4.436743 2.196121 8 N 2.554824 5.224688 7.426732 2.778779 4.345465 9 N 9.343032 12.581061 13.143399 8.971133 9.974558 10 C 7.251618 5.830053 6.050858 4.034497 2.080786 11 C 6.619790 4.001082 5.079190 3.750162 1.351802 12 C 4.097985 3.009137 5.802075 2.420603 1.445482 13 C 4.033846 2.877562 4.875439 1.403718 2.485397 14 C 2.845324 2.998186 5.878169 2.440559 3.850710 15 C 3.726431 3.824391 5.601347 2.935209 5.039182 16 C 1.736492 4.200946 7.170813 2.950937 4.269361 17 C 1.717265 6.285670 9.538352 5.002787 5.916928 18 C 2.541524 6.298138 8.797451 4.094319 5.304896 19 C 8.193790 11.475848 12.245544 7.943858 8.991458 20 C 3.989664 7.572554 9.494909 4.756920 5.972060 21 C 4.708601 8.636220 10.831257 6.068079 6.937363 22 C 6.084674 9.853798 11.623422 6.943554 7.816190 23 C 6.765639 10.123986 11.210260 6.736495 7.845199 24 C 6.297348 9.241154 9.928406 5.588541 7.007174 25 C 4.980657 7.937219 9.000121 4.466795 6.022485 26 C 5.254423 2.371402 3.619821 2.354679 2.986300 27 C 6.416853 3.618986 2.347696 2.637526 3.605964 28 C 7.583794 4.075243 1.343859 4.021147 4.610246 29 C 7.823601 3.616956 2.350050 4.935846 5.084155 30 C 6.901837 2.344818 3.607846 4.789399 4.660596 31 C 5.579342 1.355884 4.063428 3.677443 3.647703 32 H 8.044458 6.903739 6.695669 4.764618 3.120523 33 H 6.790380 3.384387 4.835795 4.218050 2.139284 34 H 4.161272 4.781839 5.730714 0.975071 3.193280 35 H 2.837392 2.276990 6.213414 3.358662 4.134641 36 H 2.457175 7.194674 10.617630 6.065724 6.839977 37 H 4.435879 8.637606 11.350854 6.573296 7.197373 38 H 6.786133 10.704734 12.660592 7.961321 8.654255 39 H 7.121775 9.690645 9.777989 5.772620 7.329261 40 H 4.920521 7.340996 8.009599 3.625749 5.548698 41 H 6.561294 4.505581 2.590842 2.234845 3.720259 42 H 8.856753 4.505439 2.592329 5.978512 6.048203 43 H 7.337057 2.558231 4.507141 5.759033 5.394174 44 H 4.141087 2.315826 6.133730 3.360740 2.075750 45 H 3.538982 3.846625 6.739862 2.717235 2.040846 46 H 4.221878 4.660283 5.486602 2.585849 5.144294 47 H 3.483887 4.406621 6.573122 3.921831 5.954075 48 H 4.616365 3.498837 4.874821 3.324050 5.233470 6 7 8 9 10 6 N 0.000000 7 N 2.265858 0.000000 8 N 4.429611 6.397161 0.000000 9 N 8.967700 11.041340 7.612789 0.000000 10 C 1.320914 1.358490 5.713282 9.721617 0.000000 11 C 2.206184 1.320403 5.626251 11.137493 2.083828 12 C 2.431775 3.605895 3.330175 9.878319 3.469474 13 C 3.303252 4.372479 2.953708 9.933382 4.270250 14 C 4.628265 5.875293 2.473606 10.023937 5.724229 15 C 5.737672 6.868475 3.192268 10.396588 6.745660 16 C 4.733232 6.427397 1.299155 8.870495 5.992562 17 C 6.041164 8.049150 2.308706 7.758264 7.360680 18 C 5.223160 7.340882 1.380344 6.853119 6.528258 19 C 8.052128 10.187816 6.475127 1.152827 8.894728 20 C 5.557582 7.793490 2.462201 5.377569 6.780923 21 C 6.436622 8.696262 3.726355 4.815863 7.620705 22 C 7.121317 9.377159 4.870406 3.490524 8.192321 23 C 7.024726 9.231534 5.076017 2.585138 7.994178 24 C 6.227118 8.384586 4.243915 3.504614 7.194351 25 C 5.443354 7.627841 2.866444 4.825342 6.548902 26 C 4.017906 4.291226 4.420404 11.284183 4.612049 27 C 4.370884 4.340796 5.189959 11.476784 4.697045 28 C 5.439518 4.883625 6.540584 12.794499 5.521085 29 C 6.128062 5.353695 7.207906 13.867080 6.199555 30 C 5.880459 5.308129 6.677044 13.715961 6.133539 31 C 4.891088 4.796641 5.342565 12.485677 5.387856 32 H 2.098190 2.145743 6.341133 9.410600 1.079124 33 H 3.233438 2.148419 6.107206 12.088303 3.143985 34 H 3.214752 4.950116 1.957874 8.105306 4.322566 35 H 5.115854 6.130830 3.312211 10.909798 6.156028 36 H 6.907681 8.944263 3.351120 7.716715 8.216356 37 H 6.817217 9.035792 4.067126 5.617181 8.030124 38 H 7.939693 10.178346 5.828686 3.464326 8.979535 39 H 6.477891 8.512344 4.885064 3.489115 7.315390 40 H 5.060645 7.126867 2.522533 5.640768 6.135876 41 H 4.161214 4.401939 4.941054 10.685935 4.494719 42 H 7.067976 6.065551 8.282823 14.872695 7.013334 43 H 6.675856 5.992464 7.432775 14.616977 6.907396 44 H 3.254183 3.980142 4.029166 10.790382 4.121085 45 H 2.505336 4.197312 2.712643 9.023200 3.743534 46 H 5.617425 6.871995 3.015846 9.684726 6.604799 47 H 6.645630 7.872191 3.497121 10.608161 7.718541 48 H 6.070423 6.855269 4.191691 11.350873 6.930376 11 12 13 14 15 11 C 0.000000 12 C 2.530228 0.000000 13 C 3.339708 1.552195 0.000000 14 C 4.771780 2.558452 1.567663 0.000000 15 C 5.832931 3.923227 2.557064 1.535094 0.000000 16 C 5.442805 2.966986 2.520525 1.505494 2.494358 17 C 7.211909 4.763648 4.808234 3.915277 4.698381 18 C 6.639310 4.334011 4.252204 3.667812 4.374886 19 C 10.194578 8.814849 8.858416 8.900454 9.299769 20 C 7.313179 5.280670 5.250828 4.929476 5.513812 21 C 8.278410 6.297745 6.479896 6.135018 6.806761 22 C 9.124008 7.356980 7.536548 7.330844 7.925158 23 C 9.102110 7.538276 7.564176 7.522999 7.965989 24 C 8.234613 6.716058 6.548005 6.586055 6.904225 25 C 7.297994 5.544992 5.307714 5.229169 5.591378 26 C 3.219549 2.510631 1.525223 2.536092 2.997209 27 C 3.590941 3.564568 2.528299 3.618967 3.659190 28 C 4.229654 4.699534 3.802018 4.768919 4.664016 29 C 4.545071 5.058985 4.346872 5.127233 5.117644 30 C 4.249585 4.375831 3.845589 4.425591 4.663483 31 C 3.592608 3.099123 2.557843 3.123615 3.630804 32 H 3.124866 4.454029 5.198764 6.630469 7.597245 33 H 1.080518 2.864368 3.524579 4.825850 5.830599 34 H 4.320407 2.641593 1.928906 2.513121 3.095649 35 H 4.906947 2.769036 2.172146 1.092443 2.155358 36 H 8.135195 5.720622 5.867374 4.953775 5.701930 37 H 8.534008 6.455570 6.772027 6.301071 7.084844 38 H 9.952003 8.209973 8.493085 8.261111 8.906626 39 H 8.471898 7.174586 6.891739 7.063579 7.245482 40 H 6.765269 5.081436 4.605548 4.609286 4.813466 41 H 3.882702 3.803227 2.717859 3.856732 3.799590 42 H 5.370912 6.104532 5.429820 6.178439 6.084344 43 H 4.912596 5.057544 4.694650 5.101286 5.382444 44 H 2.751286 1.090285 2.189445 2.826601 4.241353 45 H 3.317647 1.089883 2.177252 2.762808 4.194474 46 H 5.990933 4.209228 2.770324 2.166316 1.091885 47 H 6.799381 4.724197 3.510693 2.172853 1.092237 48 H 5.794708 4.242481 2.819217 2.172308 1.090773 16 17 18 19 20 16 C 0.000000 17 C 2.431977 0.000000 18 C 2.224364 1.370340 0.000000 19 C 7.725703 6.620891 5.700364 0.000000 20 C 3.593155 2.545000 1.475597 4.224847 0.000000 21 C 4.714673 3.042650 2.505006 3.715369 1.400947 22 C 5.970179 4.421902 3.777996 2.447923 2.422475 23 C 6.310816 5.212681 4.268000 1.432380 2.792474 24 C 5.532976 4.948541 3.765723 2.449984 2.420182 25 C 4.152081 3.765482 2.488518 3.716191 1.399203 26 C 3.862419 6.236721 5.745270 10.236966 6.743739 27 C 4.874979 7.238092 6.557185 10.492419 7.367708 28 C 6.129936 8.529319 7.910237 11.830569 8.749334 29 C 6.577576 8.979280 8.546768 12.865321 9.535562 30 C 5.866149 8.195819 7.944065 12.665250 9.066815 31 C 4.518519 6.828807 6.583240 11.414642 7.728701 32 H 6.782770 7.970374 7.049614 8.680519 7.089678 33 H 5.705005 7.613018 7.175534 11.114890 8.003303 34 H 2.483412 4.229748 3.203248 7.051930 3.785029 35 H 2.117310 4.257150 4.321998 9.774059 5.691125 36 H 3.492334 1.080504 2.211245 6.620593 2.946370 37 H 4.822065 2.759224 2.730453 4.580214 2.161828 38 H 6.858836 5.089758 4.652820 2.665152 3.406058 39 H 6.175833 5.886258 4.635414 2.668230 3.403355 40 H 3.774930 4.031397 2.687834 4.589191 2.149523 41 H 4.895384 7.144969 6.289329 9.743086 6.914529 42 H 7.642524 10.046665 9.624942 13.886408 10.608506 43 H 6.508466 8.748762 8.638520 13.549383 9.835552 44 H 3.365521 5.089643 4.935970 9.712352 6.026501 45 H 2.570894 3.912863 3.477964 7.946817 4.375054 46 H 2.778530 4.828101 4.224631 8.623603 5.129977 47 H 2.707917 4.521178 4.435605 9.501989 5.635461 48 H 3.443568 5.725856 5.423712 10.269304 6.553626 21 22 23 24 25 21 C 0.000000 22 C 1.386750 0.000000 23 C 2.407078 1.398201 0.000000 24 C 2.786502 2.422822 1.396009 0.000000 25 C 2.412929 2.787522 2.405693 1.385524 0.000000 26 C 7.996156 9.029248 8.982503 7.894131 6.698119 27 C 8.680180 9.581006 9.336293 8.134911 7.063272 28 C 10.062491 10.964227 10.698538 9.478472 8.430423 29 C 10.808585 11.809196 11.671591 10.509287 9.381218 30 C 10.272631 11.372372 11.397275 10.330323 9.114752 31 C 8.911668 10.034906 10.118045 9.100246 7.853154 32 H 7.837773 8.236331 7.929237 7.184380 6.736944 33 H 8.999122 9.933218 9.969657 9.083013 8.061618 34 H 5.104231 5.980600 5.807354 4.694381 3.523303 35 H 6.783451 8.050886 8.374012 7.526100 6.156968 36 H 2.949916 4.273019 5.283770 5.291323 4.289726 37 H 1.084562 2.134596 3.385094 3.870709 3.400875 38 H 2.149737 1.083048 2.153205 3.402211 3.870514 39 H 3.869568 3.402166 2.150545 1.083097 2.148096 40 H 3.394054 3.870647 3.388068 2.141778 1.083130 41 H 8.247945 9.034661 8.657215 7.401145 6.429817 42 H 11.887409 12.877322 12.712494 11.531011 10.424266 43 H 10.992356 12.143912 12.253413 11.234552 9.986992 44 H 6.958204 8.097518 8.407056 7.659035 6.450611 45 H 5.292910 6.368799 6.651719 5.951276 4.791026 46 H 6.490279 7.480963 7.352450 6.194142 4.960092 47 H 6.843925 8.006218 8.150215 7.177361 5.856679 48 H 7.859356 8.964627 8.958246 7.847619 6.563667 26 27 28 29 30 26 C 0.000000 27 C 1.390301 0.000000 28 C 2.402769 1.384816 0.000000 29 C 2.822092 2.427861 1.385400 0.000000 30 C 2.440847 2.785048 2.382025 1.391291 0.000000 31 C 1.391324 2.375212 2.719601 2.394187 1.385423 32 H 5.586249 5.534951 6.328772 7.095254 7.135002 33 H 3.027060 3.490339 3.865865 3.867152 3.440840 34 H 3.199841 3.605663 4.989647 5.875770 5.636641 35 H 2.754425 4.027314 4.984624 5.043862 4.092391 36 H 7.290136 8.313450 9.599390 10.018126 9.189501 37 H 8.294302 9.118082 10.484600 11.115152 10.454795 38 H 9.999020 10.595550 11.978886 12.792594 12.309553 39 H 8.122951 8.179994 9.472217 10.597015 10.559601 40 H 5.897355 6.146125 7.492817 8.495273 8.321793 41 H 2.142054 1.081989 2.146665 3.403104 3.866953 42 H 3.905159 3.403198 2.146687 1.083298 2.164540 43 H 3.408021 3.868161 3.379409 2.164373 1.083654 44 H 2.743005 3.979952 4.913843 4.969662 4.039273 45 H 3.457968 4.467638 5.688194 6.115254 5.419825 46 H 3.322366 3.653037 4.749320 5.468032 5.251566 47 H 4.004907 4.718494 5.642717 5.979946 5.431616 48 H 2.659627 3.175252 3.928997 4.260740 3.884005 31 32 33 34 35 31 C 0.000000 32 H 6.427571 0.000000 33 H 2.987950 4.156193 0.000000 34 H 4.435345 4.956080 4.888055 0.000000 35 H 2.819893 7.135737 4.758349 3.514685 0.000000 36 H 7.825403 8.777160 8.543752 5.268476 5.204037 37 H 9.073504 8.315839 9.188715 5.641842 6.795626 38 H 10.958496 8.979981 10.766295 7.002476 8.918269 39 H 9.404486 7.210726 9.346280 4.972857 8.066551 40 H 7.117296 6.390937 7.487052 2.741556 5.621528 41 H 3.362354 5.189703 4.061528 3.159232 4.507568 42 H 3.388321 7.862142 4.631595 6.928351 6.050684 43 H 2.137058 7.927262 3.974922 6.558755 4.566143 44 H 2.803704 5.153766 2.723637 3.629422 2.594446 45 H 4.100522 4.588848 3.811633 2.529252 3.079025 46 H 4.260394 7.349033 6.144374 2.657734 3.059947 47 H 4.441168 8.567155 6.765813 3.912049 2.517201 48 H 3.087060 7.823916 5.629563 3.755184 2.473595 36 37 38 39 40 36 H 0.000000 37 H 2.340918 0.000000 38 H 4.741176 2.462203 0.000000 39 H 6.303121 4.953692 4.293283 0.000000 40 H 4.755750 4.296978 4.953639 2.473892 0.000000 41 H 8.221437 8.798075 10.072255 7.342652 5.465090 42 H 11.081509 12.198414 13.864886 11.578669 9.518767 43 H 9.692496 11.089639 13.048335 11.517197 9.237348 44 H 5.978520 6.968648 8.893175 8.179503 6.037331 45 H 4.817732 5.409177 7.183308 6.521815 4.502470 46 H 5.842943 6.925672 8.508690 6.419388 4.072909 47 H 5.418591 7.032703 8.942454 7.592718 5.184781 48 H 6.727418 8.138483 9.955637 8.114077 5.723226 41 42 43 44 45 41 H 0.000000 42 H 4.287453 0.000000 43 H 4.950131 2.523521 0.000000 44 H 4.463281 5.967506 4.517859 0.000000 45 H 4.537664 7.171412 6.073277 1.773311 0.000000 46 H 3.478697 6.427121 6.091715 4.762983 4.396475 47 H 4.876108 6.897592 6.019738 4.932583 4.854688 48 H 3.522478 5.160871 4.590912 4.435150 4.750487 46 47 48 46 H 0.000000 47 H 1.776478 0.000000 48 H 1.772492 1.770926 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322994 0.0736600 0.0657452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3129.6464596933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3129.6039488313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.001385 0.000617 -0.000601 Rot= 1.000000 -0.000014 0.000003 0.000044 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1651 1457. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3658 3560. Error on total polarization charges = 0.00594 SCF Done: E(RwB97XD) = -1794.98683138 A.U. after 11 cycles NFock= 11 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 0.000149507 -0.000106734 -0.000525771 2 9 -0.000301521 0.000355842 -0.000244367 3 9 -0.000881309 0.000293730 0.000797901 4 8 -0.000774358 -0.000374404 0.002122488 5 7 0.001096070 0.004171588 -0.004300481 6 7 0.001646527 0.001008354 -0.000076512 7 7 -0.002809216 -0.001526299 -0.000353003 8 7 0.001116619 -0.001020080 0.002750316 9 7 0.011548321 -0.006054022 0.010004274 10 6 0.000497699 -0.000855187 0.001355868 11 6 -0.001203918 -0.002668476 0.002743111 12 6 0.000357477 -0.000166134 0.000241435 13 6 -0.000342369 -0.001935167 -0.000503698 14 6 0.001224291 0.001479017 -0.000131521 15 6 0.000017785 -0.000659880 0.001563199 16 6 -0.002704128 0.000690221 -0.002121043 17 6 0.004582014 -0.000828973 0.000395906 18 6 -0.002576704 0.000051631 0.000462206 19 6 -0.009754924 0.004675331 -0.007818751 20 6 -0.000746308 0.000340776 0.001141199 21 6 0.000747328 -0.000482105 0.000000116 22 6 -0.001312944 0.000944243 -0.001412109 23 6 -0.000863088 0.000582722 0.000218128 24 6 -0.000086233 -0.000042468 -0.001184982 25 6 -0.000290663 0.000490675 -0.000603695 26 6 -0.000004148 -0.000483891 0.002462199 27 6 0.002558864 -0.001177718 -0.001231763 28 6 0.000839334 0.000082915 -0.001449033 29 6 -0.000679790 0.000033544 0.000509557 30 6 0.000403682 -0.000579219 0.000377337 31 6 -0.001737269 0.001823802 -0.002190624 32 1 0.000873506 -0.000179025 0.000724082 33 1 -0.000060392 0.000027889 0.000015104 34 1 0.000009604 0.001480122 -0.002054768 35 1 0.000157497 0.000281577 -0.000203468 36 1 0.000210277 0.000109166 -0.000587608 37 1 -0.000131379 -0.000049843 -0.000112585 38 1 -0.000349896 0.000084804 0.000562160 39 1 0.000433634 -0.000184170 -0.000560606 40 1 -0.000108547 -0.000061404 -0.000331648 41 1 -0.000081647 0.000237478 -0.000176995 42 1 -0.000006548 0.000100363 0.000155980 43 1 0.000106308 -0.000067460 0.000090494 44 1 -0.000315768 -0.000080808 -0.000086280 45 1 -0.000088048 0.000124872 0.000508211 46 1 -0.000098779 -0.000068627 -0.000115580 47 1 -0.000219680 -0.000136208 0.000026537 48 1 -0.000046772 0.000317642 -0.000850924 ------------------------------------------------------------------- Cartesian Forces: Max 0.011548321 RMS 0.002108169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016426858 RMS 0.001267384 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 173 ITU= 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01007239 RMS(Int)= 0.00001045 Iteration 2 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28149 -0.00086 0.00000 -0.00261 -0.00261 3.27889 R2 3.24516 0.00095 0.00000 0.00289 0.00289 3.24805 R3 2.56225 0.00021 0.00000 0.00063 0.00063 2.56288 R4 2.53953 -0.00121 0.00000 -0.00369 -0.00369 2.53584 R5 2.65264 -0.00123 0.00000 -0.00373 -0.00373 2.64891 R6 1.84262 -0.00248 0.00000 -0.00754 -0.00754 1.83508 R7 2.55051 0.00180 0.00000 0.00546 0.00547 2.55597 R8 2.55454 -0.00517 0.00000 -0.01574 -0.01574 2.53880 R9 2.73157 0.00002 0.00000 0.00006 0.00006 2.73163 R10 2.49617 -0.00180 0.00000 -0.00548 -0.00548 2.49069 R11 2.56717 0.00065 0.00000 0.00198 0.00198 2.56916 R12 2.49520 -0.00107 0.00000 -0.00325 -0.00326 2.49195 R13 2.45505 0.00288 0.00000 0.00876 0.00876 2.46381 R14 2.60847 -0.00045 0.00000 -0.00138 -0.00138 2.60709 R15 2.17853 0.01643 0.00000 0.05000 0.05000 2.22853 R16 2.03925 0.00110 0.00000 0.00335 0.00335 2.04260 R17 2.04188 0.00004 0.00000 0.00011 0.00011 2.04199 R18 2.93322 0.00037 0.00000 0.00111 0.00111 2.93434 R19 2.06034 0.00021 0.00000 0.00064 0.00064 2.06098 R20 2.05958 0.00045 0.00000 0.00136 0.00136 2.06094 R21 2.96245 -0.00088 0.00000 -0.00268 -0.00268 2.95977 R22 2.88225 0.00107 0.00000 0.00325 0.00325 2.88550 R23 2.90091 0.00004 0.00000 0.00012 0.00012 2.90103 R24 2.84497 0.00054 0.00000 0.00165 0.00165 2.84663 R25 2.06442 0.00008 0.00000 0.00025 0.00025 2.06467 R26 2.06336 -0.00006 0.00000 -0.00018 -0.00018 2.06318 R27 2.06403 0.00026 0.00000 0.00079 0.00079 2.06482 R28 2.06126 0.00091 0.00000 0.00276 0.00276 2.06402 R29 2.58957 -0.00403 0.00000 -0.01227 -0.01227 2.57729 R30 2.04186 -0.00062 0.00000 -0.00189 -0.00189 2.03997 R31 2.78847 -0.00078 0.00000 -0.00237 -0.00237 2.78610 R32 2.70681 0.00311 0.00000 0.00946 0.00946 2.71626 R33 2.64741 -0.00083 0.00000 -0.00253 -0.00253 2.64487 R34 2.64411 -0.00005 0.00000 -0.00015 -0.00015 2.64396 R35 2.62058 -0.00100 0.00000 -0.00305 -0.00305 2.61752 R36 2.04953 0.00005 0.00000 0.00015 0.00015 2.04967 R37 2.64222 0.00111 0.00000 0.00337 0.00337 2.64558 R38 2.04666 0.00061 0.00000 0.00186 0.00186 2.04852 R39 2.63807 0.00228 0.00000 0.00694 0.00694 2.64501 R40 2.61826 0.00061 0.00000 0.00187 0.00187 2.62013 R41 2.04676 0.00064 0.00000 0.00195 0.00195 2.04871 R42 2.04682 0.00031 0.00000 0.00094 0.00094 2.04776 R43 2.62729 0.00294 0.00000 0.00893 0.00894 2.63622 R44 2.62922 0.00304 0.00000 0.00927 0.00927 2.63849 R45 2.61692 0.00048 0.00000 0.00146 0.00146 2.61838 R46 2.04466 -0.00027 0.00000 -0.00081 -0.00081 2.04385 R47 2.61803 0.00001 0.00000 0.00004 0.00004 2.61807 R48 2.62916 -0.00066 0.00000 -0.00202 -0.00202 2.62714 R49 2.04714 -0.00011 0.00000 -0.00034 -0.00034 2.04679 R50 2.61807 -0.00099 0.00000 -0.00303 -0.00303 2.61504 R51 2.04781 -0.00015 0.00000 -0.00046 -0.00046 2.04735 A1 1.56243 0.00000 0.00000 -0.00001 0.00000 1.56243 A2 1.86717 -0.00089 0.00000 -0.00272 -0.00272 1.86445 A3 1.91120 0.00079 0.00000 0.00241 0.00241 1.91360 A4 2.10973 -0.00032 0.00000 -0.00096 -0.00096 2.10876 A5 2.26002 -0.00047 0.00000 -0.00144 -0.00144 2.25858 A6 1.78652 0.00020 0.00000 0.00061 0.00062 1.78714 A7 1.78237 0.00152 0.00000 0.00463 0.00463 1.78700 A8 1.95811 0.00036 0.00000 0.00109 0.00108 1.95919 A9 2.01547 -0.00215 0.00000 -0.00654 -0.00654 2.00893 A10 2.12202 0.00074 0.00000 0.00225 0.00225 2.12427 A11 2.14568 0.00141 0.00000 0.00429 0.00429 2.14997 A12 1.92917 -0.00036 0.00000 -0.00111 -0.00111 1.92805 A13 2.14292 0.00015 0.00000 0.00046 0.00046 2.14338 A14 2.21108 0.00021 0.00000 0.00065 0.00065 2.21174 A15 1.95416 0.00000 0.00000 -0.00001 -0.00001 1.95415 A16 1.90389 0.00020 0.00000 0.00060 0.00060 1.90449 A17 1.85643 -0.00014 0.00000 -0.00043 -0.00043 1.85600 A18 1.93184 -0.00026 0.00000 -0.00080 -0.00080 1.93104 A19 1.91548 0.00029 0.00000 0.00088 0.00088 1.91636 A20 1.89989 -0.00007 0.00000 -0.00022 -0.00022 1.89967 A21 1.91722 -0.00023 0.00000 -0.00069 -0.00069 1.91653 A22 1.92545 0.00036 0.00000 0.00110 0.00110 1.92654 A23 1.86649 -0.00002 0.00000 -0.00005 -0.00005 1.86644 A24 1.92299 -0.00061 0.00000 -0.00186 -0.00186 1.92114 A25 1.90825 0.00021 0.00000 0.00065 0.00065 1.90890 A26 1.92261 0.00030 0.00000 0.00091 0.00091 1.92352 A27 1.93724 0.00092 0.00000 0.00280 0.00280 1.94004 A28 1.92315 0.00055 0.00000 0.00169 0.00169 1.92484 A29 1.88765 -0.00069 0.00000 -0.00211 -0.00211 1.88555 A30 1.92399 -0.00131 0.00000 -0.00399 -0.00399 1.92000 A31 1.90357 0.00013 0.00000 0.00039 0.00039 1.90395 A32 1.88707 0.00040 0.00000 0.00122 0.00122 1.88828 A33 1.91912 0.00026 0.00000 0.00078 0.00078 1.91989 A34 1.92777 -0.00004 0.00000 -0.00012 -0.00012 1.92764 A35 1.92853 -0.00010 0.00000 -0.00030 -0.00030 1.92823 A36 1.89981 -0.00008 0.00000 -0.00025 -0.00025 1.89956 A37 1.89541 -0.00004 0.00000 -0.00013 -0.00013 1.89528 A38 1.89251 0.00001 0.00000 0.00002 0.00002 1.89253 A39 1.98695 -0.00142 0.00000 -0.00432 -0.00432 1.98262 A40 2.13908 0.00066 0.00000 0.00200 0.00200 2.14108 A41 2.15713 0.00076 0.00000 0.00232 0.00232 2.15945 A42 1.92502 0.00091 0.00000 0.00277 0.00277 1.92779 A43 2.11496 -0.00057 0.00000 -0.00174 -0.00174 2.11323 A44 2.24310 -0.00034 0.00000 -0.00104 -0.00104 2.24206 A45 1.99206 0.00016 0.00000 0.00049 0.00049 1.99254 A46 2.07827 0.00081 0.00000 0.00246 0.00246 2.08073 A47 2.21285 -0.00097 0.00000 -0.00295 -0.00295 2.20990 A48 2.11343 -0.00022 0.00000 -0.00066 -0.00066 2.11277 A49 2.09241 -0.00034 0.00000 -0.00103 -0.00103 2.09138 A50 2.07728 0.00056 0.00000 0.00170 0.00170 2.07898 A51 2.10629 0.00038 0.00000 0.00115 0.00114 2.10744 A52 2.10016 -0.00033 0.00000 -0.00099 -0.00099 2.09917 A53 2.07650 -0.00005 0.00000 -0.00015 -0.00015 2.07635 A54 2.08757 0.00035 0.00000 0.00106 0.00106 2.08863 A55 2.10341 -0.00045 0.00000 -0.00137 -0.00137 2.10203 A56 2.09212 0.00010 0.00000 0.00032 0.00032 2.09243 A57 2.08947 0.00044 0.00000 0.00132 0.00132 2.09080 A58 2.09505 0.00044 0.00000 0.00133 0.00133 2.09637 A59 2.09865 -0.00087 0.00000 -0.00265 -0.00265 2.09600 A60 2.08982 -0.00016 0.00000 -0.00050 -0.00050 2.08931 A61 2.09092 0.00044 0.00000 0.00134 0.00134 2.09226 A62 2.10245 -0.00027 0.00000 -0.00084 -0.00084 2.10161 A63 2.10671 -0.00025 0.00000 -0.00076 -0.00076 2.10595 A64 2.08452 0.00000 0.00000 0.00001 0.00001 2.08452 A65 2.09196 0.00025 0.00000 0.00075 0.00075 2.09271 A66 2.09781 0.00038 0.00000 0.00116 0.00116 2.09897 A67 2.13805 0.00053 0.00000 0.00161 0.00161 2.13966 A68 2.04684 -0.00091 0.00000 -0.00277 -0.00277 2.04407 A69 2.09360 -0.00038 0.00000 -0.00115 -0.00115 2.09245 A70 2.08692 0.00032 0.00000 0.00096 0.00096 2.08787 A71 2.10266 0.00006 0.00000 0.00019 0.00019 2.10285 A72 2.07189 -0.00027 0.00000 -0.00081 -0.00081 2.07108 A73 2.07456 0.00011 0.00000 0.00035 0.00035 2.07491 A74 2.13674 0.00015 0.00000 0.00046 0.00046 2.13720 A75 2.06220 0.00062 0.00000 0.00188 0.00188 2.06407 A76 2.10002 -0.00024 0.00000 -0.00074 -0.00074 2.09928 A77 2.12097 -0.00037 0.00000 -0.00114 -0.00114 2.11983 A78 2.07934 0.00059 0.00000 0.00179 0.00178 2.08112 A79 2.12018 -0.00026 0.00000 -0.00080 -0.00080 2.11939 A80 2.08366 -0.00032 0.00000 -0.00099 -0.00098 2.08267 A81 2.08307 0.00065 0.00000 0.00198 0.00198 2.08505 A82 2.05244 -0.00058 0.00000 -0.00177 -0.00177 2.05067 A83 2.14765 -0.00007 0.00000 -0.00021 -0.00021 2.14744 A84 3.12811 0.00100 0.00000 0.00305 0.00305 3.13116 A85 3.14872 -0.00038 0.00000 -0.00116 -0.00116 3.14756 D1 -0.00006 0.00005 0.00000 0.00016 0.00016 0.00010 D2 3.13443 -0.00010 0.00000 -0.00029 -0.00030 3.13413 D3 0.01136 -0.00017 0.00000 -0.00053 -0.00053 0.01083 D4 -3.11660 0.00012 0.00000 0.00035 0.00035 -3.11625 D5 1.22158 -0.00039 0.00000 -0.00118 -0.00118 1.22039 D6 -0.90165 0.00029 0.00000 0.00087 0.00088 -0.90077 D7 -2.99252 -0.00027 0.00000 -0.00081 -0.00081 -2.99333 D8 0.00761 -0.00005 0.00000 -0.00015 -0.00015 0.00746 D9 3.08387 -0.00004 0.00000 -0.00013 -0.00013 3.08374 D10 -0.01032 0.00014 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0.01989 D29 -3.12310 -0.00035 0.00000 -0.00106 -0.00106 -3.12416 D30 0.92836 0.00002 0.00000 0.00005 0.00005 0.92841 D31 3.05305 -0.00008 0.00000 -0.00024 -0.00024 3.05281 D32 -1.11479 0.00004 0.00000 0.00013 0.00013 -1.11466 D33 3.05676 0.00008 0.00000 0.00024 0.00024 3.05700 D34 -1.10173 -0.00002 0.00000 -0.00005 -0.00005 -1.10178 D35 1.01361 0.00011 0.00000 0.00032 0.00032 1.01393 D36 -1.12902 0.00001 0.00000 0.00003 0.00002 -1.12899 D37 0.99568 -0.00009 0.00000 -0.00027 -0.00027 0.99541 D38 3.11102 0.00004 0.00000 0.00011 0.00011 3.11113 D39 -1.02517 -0.00005 0.00000 -0.00015 -0.00015 -1.02532 D40 1.11116 -0.00071 0.00000 -0.00215 -0.00215 1.10901 D41 -3.11272 -0.00032 0.00000 -0.00097 -0.00097 -3.11369 D42 3.13822 0.00040 0.00000 0.00122 0.00122 3.13943 D43 -1.00864 -0.00026 0.00000 -0.00078 -0.00078 -1.00942 D44 1.05066 0.00013 0.00000 0.00040 0.00040 1.05106 D45 1.03147 0.00033 0.00000 0.00102 0.00102 1.03249 D46 -3.11539 -0.00032 0.00000 -0.00098 -0.00098 -3.11637 D47 -1.05609 0.00007 0.00000 0.00020 0.00020 -1.05588 D48 -0.02646 0.00016 0.00000 0.00047 0.00047 -0.02598 D49 -3.13393 0.00015 0.00000 0.00047 0.00047 -3.13346 D50 2.04846 -0.00001 0.00000 -0.00003 -0.00003 2.04844 D51 -1.05901 -0.00001 0.00000 -0.00003 -0.00003 -1.05905 D52 -2.11915 -0.00044 0.00000 -0.00133 -0.00133 -2.12048 D53 1.05656 -0.00044 0.00000 -0.00134 -0.00134 1.05523 D54 1.00167 0.00021 0.00000 0.00064 0.00064 1.00230 D55 3.09873 0.00025 0.00000 0.00075 0.00075 3.09948 D56 -1.09042 0.00016 0.00000 0.00050 0.00050 -1.08992 D57 -1.13417 -0.00022 0.00000 -0.00066 -0.00066 -1.13483 D58 0.96290 -0.00018 0.00000 -0.00055 -0.00055 0.96235 D59 3.05693 -0.00026 0.00000 -0.00080 -0.00080 3.05613 D60 3.07969 0.00000 0.00000 -0.00001 -0.00001 3.07967 D61 -1.10644 0.00003 0.00000 0.00010 0.00010 -1.10633 D62 0.98760 -0.00005 0.00000 -0.00015 -0.00015 0.98745 D63 2.36706 -0.00033 0.00000 -0.00101 -0.00101 2.36605 D64 -0.78233 -0.00051 0.00000 -0.00154 -0.00154 -0.78387 D65 -1.77201 0.00032 0.00000 0.00096 0.00096 -1.77105 D66 1.36178 0.00014 0.00000 0.00043 0.00043 1.36221 D67 0.30739 -0.00005 0.00000 -0.00015 -0.00015 0.30725 D68 -2.84200 -0.00022 0.00000 -0.00067 -0.00068 -2.84267 D69 -0.02024 0.00027 0.00000 0.00082 0.00082 -0.01942 D70 3.12367 0.00039 0.00000 0.00117 0.00117 3.12484 D71 3.10644 -0.00005 0.00000 -0.00014 -0.00014 3.10630 D72 -0.03283 0.00007 0.00000 0.00021 0.00021 -0.03263 D73 2.82979 0.00016 0.00000 0.00048 0.00048 2.83027 D74 -0.29956 -0.00008 0.00000 -0.00024 -0.00024 -0.29980 D75 -0.31422 0.00004 0.00000 0.00011 0.00011 -0.31412 D76 2.83961 -0.00020 0.00000 -0.00061 -0.00061 2.83900 D77 -3.14072 -0.00023 0.00000 -0.00069 -0.00069 -3.14140 D78 -0.02255 -0.00012 0.00000 -0.00038 -0.00038 -0.02293 D79 -0.01126 0.00000 0.00000 0.00001 0.00001 -0.01125 D80 3.10691 0.00010 0.00000 0.00032 0.00032 3.10722 D81 3.13386 0.00031 0.00000 0.00095 0.00095 3.13481 D82 -0.00569 0.00010 0.00000 0.00030 0.00030 -0.00539 D83 0.00426 0.00009 0.00000 0.00026 0.00026 0.00452 D84 -3.13530 -0.00013 0.00000 -0.00039 -0.00039 -3.13569 D85 0.01017 -0.00009 0.00000 -0.00028 -0.00028 0.00990 D86 3.13717 0.00006 0.00000 0.00018 0.00018 3.13735 D87 -3.10831 -0.00019 0.00000 -0.00057 -0.00057 -3.10888 D88 0.01869 -0.00004 0.00000 -0.00011 -0.00011 0.01858 D89 3.13267 0.00018 0.00000 0.00056 0.00056 3.13322 D90 -0.00205 0.00009 0.00000 0.00026 0.00026 -0.00178 D91 0.00557 0.00004 0.00000 0.00011 0.00011 0.00569 D92 -3.12914 -0.00006 0.00000 -0.00018 -0.00018 -3.12932 D93 -3.13955 -0.00009 0.00000 -0.00027 -0.00027 -3.13982 D94 0.00288 -0.00005 0.00000 -0.00014 -0.00014 0.00274 D95 -0.00486 0.00001 0.00000 0.00002 0.00002 -0.00484 D96 3.13757 0.00005 0.00000 0.00015 0.00015 3.13772 D97 0.00371 -0.00009 0.00000 -0.00028 -0.00028 0.00343 D98 -3.13993 0.00012 0.00000 0.00037 0.00037 -3.13956 D99 -3.13872 -0.00014 0.00000 -0.00041 -0.00041 -3.13914 D100 0.00083 0.00008 0.00000 0.00024 0.00024 0.00106 D101 -3.10990 0.00004 0.00000 0.00012 0.00012 -3.10978 D102 0.02654 -0.00008 0.00000 -0.00023 -0.00023 0.02631 D103 -0.00068 0.00007 0.00000 0.00021 0.00021 -0.00047 D104 3.13576 -0.00005 0.00000 -0.00015 -0.00015 3.13561 D105 -0.02793 0.00004 0.00000 0.00013 0.00013 -0.02780 D106 3.10576 0.00001 0.00000 0.00003 0.00003 3.10579 D107 -3.13635 0.00002 0.00000 0.00006 0.00006 -3.13629 D108 -0.00266 -0.00001 0.00000 -0.00004 -0.00004 -0.00270 D109 -3.13855 -0.00013 0.00000 -0.00039 -0.00039 -3.13894 D110 0.00343 -0.00007 0.00000 -0.00020 -0.00020 0.00323 D111 0.00824 -0.00001 0.00000 -0.00004 -0.00004 0.00821 D112 -3.13296 0.00005 0.00000 0.00015 0.00015 -3.13281 D113 3.13919 0.00007 0.00000 0.00020 0.00021 3.13940 D114 0.00019 -0.00001 0.00000 -0.00002 -0.00002 0.00017 D115 -0.00279 0.00001 0.00000 0.00002 0.00002 -0.00277 D116 3.14139 -0.00007 0.00000 -0.00021 -0.00021 3.14118 D117 -0.00052 0.00005 0.00000 0.00014 0.00014 -0.00039 D118 -3.13962 -0.00004 0.00000 -0.00011 -0.00011 -3.13973 D119 3.13845 0.00012 0.00000 0.00036 0.00036 3.13881 D120 -0.00064 0.00004 0.00000 0.00011 0.00011 -0.00053 D121 3.13711 -0.00007 0.00000 -0.00021 -0.00021 3.13690 D122 0.00329 -0.00004 0.00000 -0.00013 -0.00013 0.00317 D123 -0.00693 0.00001 0.00000 0.00003 0.00003 -0.00690 D124 -3.14075 0.00004 0.00000 0.00012 0.00012 -3.14063 Item Value Threshold Converged? Maximum Force 0.016427 0.000002 NO RMS Force 0.001267 0.000001 NO Maximum Displacement 0.064269 0.000006 NO RMS Displacement 0.010075 0.000004 NO Predicted change in Energy=-9.851216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999090 7.902316 6.650199 2 9 0 -2.017220 10.835520 2.865219 3 9 0 2.355722 9.496021 -0.043358 4 8 0 1.067510 8.374750 4.428882 5 7 0 1.138294 11.122284 5.107999 6 7 0 2.150130 10.840276 5.960105 7 7 0 2.757911 12.466302 4.513538 8 7 0 -0.515747 7.334920 6.469604 9 7 0 3.814006 4.387798 12.041008 10 6 0 3.093298 11.671517 5.564338 11 6 0 1.522701 12.084916 4.253310 12 6 0 -0.095417 10.370056 5.148341 13 6 0 -0.068224 9.157377 4.178903 14 6 0 -1.368886 8.302009 4.351373 15 6 0 -1.369252 7.096420 3.400970 16 6 0 -1.501145 7.834339 5.777186 17 6 0 -2.217246 7.212887 8.016822 18 6 0 -0.898920 6.988603 7.748891 19 6 0 3.013055 4.832593 11.298479 20 6 0 0.103431 6.428179 8.673501 21 6 0 -0.120872 6.406717 10.054852 22 6 0 0.825316 5.878855 10.917803 23 6 0 2.024941 5.371553 10.404484 24 6 0 2.264472 5.396454 9.025677 25 6 0 1.306399 5.920184 8.171147 26 6 0 0.045624 9.660345 2.741678 27 6 0 1.160868 9.335143 1.969291 28 6 0 1.274213 9.826863 0.678860 29 6 0 0.313820 10.646523 0.108600 30 6 0 -0.802623 10.978967 0.867387 31 6 0 -0.916641 10.484375 2.154763 32 1 0 4.056503 11.712217 6.053125 33 1 0 0.877527 12.470224 3.476823 34 1 0 0.929739 7.946220 5.289337 35 1 0 -2.225856 8.939224 4.120537 36 1 0 -2.763647 7.001029 8.923403 37 1 0 -1.032885 6.824545 10.467282 38 1 0 0.648072 5.868342 11.987193 39 1 0 3.196175 5.005961 8.632250 40 1 0 1.487763 5.939294 7.102978 41 1 0 1.934052 8.703889 2.385799 42 1 0 0.438407 11.011412 -0.903564 43 1 0 -1.585623 11.614792 0.471887 44 1 0 -0.926820 11.034377 4.909794 45 1 0 -0.207803 10.019801 6.175037 46 1 0 -0.483969 6.482093 3.576688 47 1 0 -2.260477 6.484773 3.560660 48 1 0 -1.360948 7.429754 2.360877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.888131 0.000000 3 F 8.718808 5.420027 0.000000 4 O 4.657754 4.244524 4.787241 0.000000 5 N 5.464844 3.881953 5.537449 2.831104 0.000000 6 N 5.968442 5.190871 6.155555 3.097665 1.352563 7 N 7.651036 5.308322 5.454322 4.427801 2.186991 8 N 2.553732 5.244064 7.438707 2.784330 4.351316 9 N 9.371816 12.640072 13.200471 9.021280 10.028926 10 C 7.245906 5.839651 6.059955 4.032586 2.081332 11 C 6.609524 4.002352 5.085042 3.742105 1.343473 12 C 4.095929 3.020369 5.807388 2.418939 1.445516 13 C 4.033913 2.887995 4.880336 1.401743 2.485913 14 C 2.846387 3.007934 5.883199 2.438713 3.848686 15 C 3.723349 3.832461 5.612211 2.937438 5.040766 16 C 1.735111 4.213427 7.177419 2.950924 4.269079 17 C 1.718793 6.300991 9.544173 5.001286 5.916442 18 C 2.540218 6.316614 8.809028 4.100086 5.311484 19 C 8.196072 11.509069 12.280754 7.970156 9.022028 20 C 3.986536 7.593284 9.511473 4.768163 5.984846 21 C 4.702405 8.654551 10.846712 6.077577 6.949347 22 C 6.077246 9.873836 11.643586 6.956597 7.832326 23 C 6.763158 10.150592 11.237351 6.756011 7.868279 24 C 6.295024 9.266476 9.952999 5.606558 7.028628 25 C 4.977888 7.959890 9.020298 4.481797 6.039287 26 C 5.257136 2.377315 3.622151 2.354498 2.988422 27 C 6.424106 3.626853 2.346127 2.642094 3.611907 28 C 7.590908 4.078123 1.341908 4.026665 4.616694 29 C 7.829339 3.615026 2.348639 4.939011 5.089213 30 C 6.908774 2.342468 3.606068 4.792034 4.665885 31 C 5.586821 1.356217 4.064104 3.682254 3.653941 32 H 8.040724 6.915306 6.706063 4.765599 3.123657 33 H 6.779694 3.380218 4.839692 4.208968 2.132059 34 H 4.158073 4.786331 5.733493 0.971082 3.188066 35 H 2.841172 2.283701 6.216020 3.355587 4.130174 36 H 2.456666 7.208472 10.622416 6.063464 6.838655 37 H 4.426926 8.651485 11.361909 6.578530 7.204616 38 H 6.776603 10.723201 12.681100 7.974087 8.669922 39 H 7.120302 9.717092 9.804752 5.792085 7.352865 40 H 4.918365 7.363187 8.029556 3.641270 5.564662 41 H 6.569894 4.515113 2.589611 2.243528 3.727229 42 H 8.862403 4.501640 2.590841 5.981867 6.053183 43 H 7.345196 2.553739 4.504316 5.761493 5.399613 44 H 4.139217 2.325683 6.138023 3.358904 2.076465 45 H 3.535648 3.859311 6.746439 2.716923 2.041082 46 H 4.217741 4.670051 5.500213 2.591423 5.148595 47 H 3.478538 4.412688 6.585276 3.924452 5.954193 48 H 4.615746 3.504896 4.885022 3.326721 5.237143 6 7 8 9 10 6 N 0.000000 7 N 2.259628 0.000000 8 N 4.433284 6.393287 0.000000 9 N 9.021105 11.092356 7.646753 0.000000 10 C 1.318014 1.359540 5.714086 9.773395 0.000000 11 C 2.203621 1.318681 5.624028 11.186775 2.087215 12 C 2.433628 3.597041 3.336835 9.928739 3.469114 13 C 3.305438 4.364402 2.961239 9.981647 4.270310 14 C 4.627557 5.864988 2.479921 10.065481 5.721534 15 C 5.740355 6.863448 3.194036 10.433267 6.747298 16 C 4.732961 6.418057 1.303792 8.908701 5.989837 17 C 6.038377 8.038878 2.303015 7.781466 7.354994 18 C 5.227986 7.337923 1.379613 6.884630 6.529912 19 C 8.083014 10.216361 6.483218 1.179286 8.925116 20 C 5.569389 7.798109 2.462260 5.410326 6.789610 21 C 6.448321 8.701272 3.724445 4.848105 7.629792 22 C 7.137899 9.388504 4.868783 3.523792 8.207208 23 C 7.048057 9.250728 5.078700 2.616627 8.016106 24 C 6.248680 8.401526 4.245089 3.537042 7.214169 25 C 5.459660 7.637844 2.866521 4.859231 6.562491 26 C 4.022369 4.285952 4.429466 11.334813 4.615250 27 C 4.378432 4.339113 5.202379 11.530605 4.702903 28 C 5.448467 4.885976 6.553354 12.850385 5.529893 29 C 6.135934 5.356179 7.219228 13.921397 6.208155 30 C 5.888443 5.308859 6.689261 13.769770 6.141593 31 C 4.900243 4.795226 5.357017 12.541337 5.395750 32 H 2.098379 2.150655 6.343473 9.463649 1.080895 33 H 3.231553 2.147239 6.104858 12.136465 3.147267 34 H 3.211673 4.937127 1.963707 8.158825 4.316764 35 H 5.113439 6.118224 3.319093 10.951222 6.151697 36 H 6.904068 8.933294 3.344499 7.733949 8.209786 37 H 6.824391 9.035852 4.063169 5.648602 8.034761 38 H 7.956261 10.190192 5.826587 3.495432 8.994945 39 H 6.501830 8.533027 4.886660 3.519016 7.338413 40 H 5.075876 7.135847 2.522496 5.674742 6.148458 41 H 4.169713 4.400201 4.955103 10.741784 4.500420 42 H 7.075962 6.069745 8.294010 14.927453 7.022673 43 H 6.684031 5.993856 7.445438 14.670719 6.915821 44 H 3.257061 3.972993 4.035836 10.840049 4.122587 45 H 2.505837 4.188246 2.718489 9.072156 3.741442 46 H 5.622536 6.870097 3.016171 9.721285 6.608912 47 H 6.646894 7.865805 3.496968 10.640158 7.718805 48 H 6.075671 6.853158 4.195831 11.390285 6.935058 11 12 13 14 15 11 C 0.000000 12 C 2.521930 0.000000 13 C 3.332726 1.552785 0.000000 14 C 4.762486 2.556110 1.566245 0.000000 15 C 5.828805 3.923348 2.558398 1.535159 0.000000 16 C 5.434450 2.966712 2.521547 1.506369 2.491651 17 C 7.203325 4.764248 4.809257 3.916812 4.694545 18 C 6.637449 4.340818 4.258925 3.672741 4.374615 19 C 10.220163 8.840265 8.881801 8.916307 9.311293 20 C 7.317861 5.291946 5.261121 4.935559 5.514973 21 C 8.282582 6.307341 6.488118 6.138349 6.805019 22 C 9.133291 7.369215 7.547178 7.335134 7.924732 23 C 9.119124 7.556983 7.581007 7.532980 7.971508 24 C 8.249923 6.733463 6.563324 6.594896 6.908775 25 C 7.307541 5.559119 5.320434 5.236498 5.594393 26 C 3.216416 2.513087 1.526943 2.537131 3.001708 27 C 3.592898 3.571507 2.534690 3.625098 3.669209 28 C 4.235238 4.706082 3.807972 4.774778 4.674731 29 C 4.550713 5.063882 4.350963 5.131215 5.125979 30 C 4.253790 4.381493 3.850152 4.430002 4.670576 31 C 3.593887 3.106282 2.564738 3.129272 3.638149 32 H 3.130239 4.456285 5.201277 6.630258 7.601206 33 H 1.080575 2.855047 3.516009 4.815104 5.825079 34 H 4.307407 2.635490 1.922471 2.507995 3.094100 35 H 4.895374 2.764495 2.169418 1.092577 2.155800 36 H 8.125790 5.720218 5.867318 4.953924 5.696552 37 H 8.533227 6.460698 6.776162 6.300804 7.079536 38 H 9.961110 8.221198 8.502954 8.264176 8.905111 39 H 8.490420 7.193449 6.908172 7.073162 7.251168 40 H 6.774252 5.094970 4.618156 4.616729 4.817296 41 H 3.884347 3.811364 2.725799 3.864503 3.811344 42 H 5.377867 6.109162 5.433746 6.182357 6.092930 43 H 4.917505 5.063527 4.699294 5.106067 5.389066 44 H 2.744951 1.090622 2.189638 2.823666 4.240259 45 H 3.309438 1.090602 2.178946 2.761281 4.194111 46 H 5.989672 4.211571 2.773563 2.166867 1.091788 47 H 6.793659 4.722673 3.511554 2.173134 1.092655 48 H 5.793727 4.244633 2.821531 2.173239 1.092233 16 17 18 19 20 16 C 0.000000 17 C 2.432072 0.000000 18 C 2.228355 1.363846 0.000000 19 C 7.737775 6.617486 5.705393 0.000000 20 C 3.597304 2.536244 1.474343 4.231113 0.000000 21 C 4.716109 3.032863 2.502280 3.721018 1.399607 22 C 5.971791 4.410501 3.774459 2.454746 2.420695 23 C 6.317476 5.204575 4.268020 1.437384 2.793737 24 C 5.538579 4.939941 3.764595 2.458443 2.420451 25 C 4.156603 3.756458 2.486615 3.725014 1.399126 26 C 3.865372 6.240014 5.753481 10.263122 6.755499 27 C 4.882498 7.244878 6.569075 10.523179 7.383431 28 C 6.137238 8.536325 7.922346 11.863500 8.765620 29 C 6.582958 8.985328 8.557169 12.895775 9.549671 30 C 5.872200 8.203593 7.955336 12.694289 9.081081 31 C 4.526177 6.837978 6.596590 11.445204 7.745142 32 H 6.782443 7.966179 7.052969 8.713882 7.100297 33 H 5.695716 7.604525 7.173178 11.138769 8.006934 34 H 2.481877 4.228530 3.210985 7.081290 3.799974 35 H 2.119070 4.261613 4.327889 9.789456 5.697403 36 H 3.490989 1.079503 2.203824 6.611610 2.934407 37 H 4.820368 2.749231 2.726630 4.585672 2.160085 38 H 6.859189 5.077568 4.648804 2.672124 3.404498 39 H 6.181904 5.878299 4.634760 2.678128 3.404332 40 H 3.779219 4.022964 2.685984 4.599297 2.149867 41 H 4.904916 7.152956 6.303228 9.776862 6.932909 42 H 7.647749 10.052590 9.635164 13.917487 10.622542 43 H 6.514995 8.757954 8.650316 13.577966 9.849890 44 H 3.364886 5.091425 4.942624 9.736531 6.036884 45 H 2.570460 3.912646 3.484654 7.970615 4.386222 46 H 2.775862 4.822147 4.223271 8.635745 5.130834 47 H 2.703867 4.515462 4.432714 9.508611 5.633152 48 H 3.443038 5.724508 5.425751 10.283865 6.557194 21 22 23 24 25 21 C 0.000000 22 C 1.385134 0.000000 23 C 2.407971 1.399983 0.000000 24 C 2.787418 2.425700 1.399680 0.000000 25 C 2.412916 2.788776 2.409376 1.386513 0.000000 26 C 8.006018 9.041936 9.001668 7.911554 6.712487 27 C 8.694529 9.598666 9.359977 8.156213 7.081394 28 C 10.077345 10.982907 10.723860 9.501500 8.449707 29 C 10.820944 11.825022 11.694378 10.530077 9.398306 30 C 10.284929 11.387370 11.419038 10.350325 9.131493 31 C 8.925914 10.051672 10.141586 9.122274 7.872142 32 H 7.849370 8.254319 7.953967 7.206685 6.752535 33 H 9.001854 9.940677 9.984998 9.096791 8.069921 34 H 5.117029 5.997044 5.830361 4.716255 3.542813 35 H 6.786798 8.054709 8.383647 7.534896 6.164322 36 H 2.935582 4.256473 5.270614 5.278930 4.277779 37 H 1.084641 2.133122 3.386064 3.871722 3.400346 38 H 2.148271 1.084030 2.155814 3.406758 3.872763 39 H 3.871526 3.406856 2.155519 1.084131 2.149342 40 H 3.394076 3.872387 3.392763 2.143531 1.083625 41 H 8.265233 9.055672 8.684010 7.425381 6.450830 42 H 11.899701 12.893314 12.735660 11.552146 10.441474 43 H 11.004670 12.158568 12.274799 11.254256 10.003547 44 H 6.966808 8.108364 8.424494 7.675351 6.463641 45 H 5.302348 6.380329 6.669301 5.967715 4.804594 46 H 6.488769 7.481317 7.358447 6.198712 4.962884 47 H 6.838020 8.001050 8.151196 7.178162 5.856446 48 H 7.860130 8.966941 8.966608 7.854779 6.569078 26 27 28 29 30 26 C 0.000000 27 C 1.395029 0.000000 28 C 2.406736 1.385586 0.000000 29 C 2.824460 2.428863 1.385421 0.000000 30 C 2.443615 2.787767 2.382463 1.390223 0.000000 31 C 1.396227 2.381424 2.722215 2.393138 1.383820 32 H 5.591333 5.541921 6.338646 7.104981 7.144273 33 H 3.021245 3.490225 3.869537 3.871509 3.443241 34 H 3.195379 3.606277 4.991191 5.874608 5.634915 35 H 2.753342 4.031688 4.988339 5.045836 4.095013 36 H 7.292303 8.319230 9.605319 10.023032 9.196141 37 H 8.299993 9.128609 10.495229 11.123102 10.462802 38 H 10.011082 10.613201 11.997514 12.807955 12.323680 39 H 8.141750 8.202397 9.496918 10.619628 10.581128 40 H 5.911592 6.163878 7.511864 8.512195 8.338271 41 H 2.146536 1.081561 2.147115 3.403617 3.869230 42 H 3.907358 3.403692 2.146110 1.083117 2.162747 43 H 3.410687 3.870689 3.379081 2.162731 1.083413 44 H 2.744874 3.986526 4.919699 4.974040 4.044693 45 H 3.461414 4.475524 5.695749 6.120990 5.426321 46 H 3.328513 3.664575 4.761943 5.477825 5.259632 47 H 4.009126 4.728919 5.654059 5.988646 5.438459 48 H 2.664394 3.184871 3.939466 4.269098 3.890906 31 32 33 34 35 31 C 0.000000 32 H 6.437157 0.000000 33 H 2.985043 4.161466 0.000000 34 H 4.435866 4.954065 4.873863 0.000000 35 H 2.822376 7.133893 4.744820 3.508551 0.000000 36 H 7.833238 8.772015 8.534370 5.266965 5.207047 37 H 9.083272 8.323220 9.186396 5.649881 6.795308 38 H 10.974187 8.998969 10.773295 7.018418 8.920429 39 H 9.427943 7.236430 9.363214 4.995690 8.076170 40 H 7.136088 6.405253 7.494960 2.761962 5.628987 41 H 3.368970 5.196549 4.061017 3.164370 4.513262 42 H 3.386338 7.872564 4.637753 6.927397 6.052590 43 H 2.134819 7.936832 3.978507 6.556927 4.569597 44 H 2.809413 5.157537 2.714908 3.623200 2.588452 45 H 4.108635 4.589493 3.803008 2.525510 3.075899 46 H 4.269349 7.355463 6.141772 2.659964 3.060627 47 H 4.447388 8.569877 6.758678 3.911730 2.517735 48 H 3.093639 7.830771 5.626940 3.753647 2.474464 36 37 38 39 40 36 H 0.000000 37 H 2.325993 0.000000 38 H 4.723306 2.459690 0.000000 39 H 6.291625 4.955758 4.300253 0.000000 40 H 4.745073 4.296030 4.956377 2.475572 0.000000 41 H 8.228510 8.811640 10.093604 7.367888 5.485794 42 H 11.086280 12.206174 13.880444 11.601830 9.535839 43 H 9.700654 11.097743 13.061905 11.538360 9.253558 44 H 5.979205 6.972776 8.902684 8.197412 6.049805 45 H 4.816518 5.414220 7.193628 6.539384 4.515147 46 H 5.835546 6.920901 8.508514 6.425039 4.076405 47 H 5.410980 7.023094 8.935665 7.594930 5.186026 48 H 6.724442 8.135583 9.956914 8.122331 5.729236 41 42 43 44 45 41 H 0.000000 42 H 4.287368 0.000000 43 H 4.952225 2.520442 0.000000 44 H 4.470605 5.971557 4.523927 0.000000 45 H 4.547251 7.176870 6.080157 1.774032 0.000000 46 H 3.493053 6.437248 6.099019 4.764092 4.398075 47 H 4.888645 6.906789 6.026031 4.929269 4.852304 48 H 3.532856 5.169383 4.597097 4.436074 4.752463 46 47 48 46 H 0.000000 47 H 1.776583 0.000000 48 H 1.773514 1.772462 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326705 0.0732870 0.0655035 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9560688287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.9136135343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.001376 0.001201 -0.001221 Rot= 1.000000 -0.000050 -0.000035 0.000050 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1282 221. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1282 221. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98620190 A.U. after 11 cycles NFock= 11 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 -0.000055250 -0.000203894 0.000023112 2 9 0.000265200 -0.000139071 0.000114405 3 9 0.000330792 -0.000056978 -0.000088694 4 8 0.000344141 0.000456254 -0.000773645 5 7 -0.000698933 -0.001869996 0.001355768 6 7 -0.001565103 -0.001291044 0.000721004 7 7 0.001486315 0.001027144 -0.000683728 8 7 -0.000887619 0.001129183 -0.001677141 9 7 -0.030498853 0.017146929 -0.028724147 10 6 0.000552428 0.001160329 -0.000881941 11 6 0.000341176 0.001068956 -0.000605436 12 6 0.000172324 -0.000268101 0.000510011 13 6 -0.000612370 -0.000589314 -0.001443550 14 6 0.000835705 0.000784799 0.000302857 15 6 -0.000127357 -0.000276427 0.000380943 16 6 0.000949532 -0.001097005 0.001396095 17 6 -0.001744831 0.000467196 0.000836171 18 6 0.001496891 -0.000214665 -0.001302973 19 6 0.029145531 -0.016726633 0.027786723 20 6 0.000197623 0.000132581 0.000087478 21 6 -0.000209676 -0.000021500 0.000160690 22 6 0.000722716 -0.000167466 0.000083016 23 6 0.000921636 -0.000272112 0.000183476 24 6 -0.000245219 -0.000147094 0.000693749 25 6 0.000537847 -0.000001393 0.000167677 26 6 0.000160555 0.000785313 -0.000812033 27 6 -0.001312028 0.000332622 0.000625530 28 6 -0.000303435 0.000130365 0.000046403 29 6 0.000093621 -0.000191060 -0.000024363 30 6 0.000014857 -0.000092524 -0.000173577 31 6 0.000662209 -0.000893176 0.000761892 32 1 -0.000283628 -0.000054142 -0.000060183 33 1 0.000138315 0.000170592 -0.000038414 34 1 0.000084736 -0.000534761 0.001316440 35 1 0.000017879 0.000115781 -0.000048919 36 1 -0.000355829 0.000012456 -0.000040994 37 1 -0.000015177 -0.000073661 -0.000019981 38 1 -0.000062501 0.000013037 -0.000081284 39 1 -0.000148189 0.000036654 -0.000075685 40 1 -0.000093344 -0.000056356 0.000050495 41 1 0.000044938 0.000042660 0.000080613 42 1 0.000066249 0.000113245 0.000002870 43 1 -0.000037143 0.000048218 0.000016058 44 1 -0.000156907 -0.000075512 -0.000053579 45 1 -0.000111772 0.000134497 -0.000014636 46 1 -0.000019996 -0.000048311 -0.000062496 47 1 0.000009290 0.000049122 -0.000037706 48 1 -0.000047347 0.000004263 0.000021626 ------------------------------------------------------------------- Cartesian Forces: Max 0.030498853 RMS 0.005271971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045267610 RMS 0.002836066 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 173 ITU= 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00406410 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00023 0.00000 0.00025 0.00025 3.27914 R2 3.24805 -0.00031 0.00000 -0.00035 -0.00035 3.24770 R3 2.56288 -0.00019 0.00000 -0.00021 -0.00021 2.56267 R4 2.53584 0.00033 0.00000 0.00036 0.00036 2.53620 R5 2.64891 0.00049 0.00000 0.00054 0.00054 2.64945 R6 1.83508 0.00139 0.00000 0.00154 0.00154 1.83662 R7 2.55597 -0.00066 0.00000 -0.00073 -0.00073 2.55524 R8 2.53880 0.00246 0.00000 0.00272 0.00272 2.54151 R9 2.73163 0.00009 0.00000 0.00010 0.00010 2.73173 R10 2.49069 0.00200 0.00000 0.00221 0.00221 2.49289 R11 2.56916 0.00013 0.00000 0.00015 0.00015 2.56930 R12 2.49195 0.00075 0.00000 0.00083 0.00083 2.49278 R13 2.46381 -0.00206 0.00000 -0.00227 -0.00227 2.46154 R14 2.60709 -0.00001 0.00000 -0.00002 -0.00002 2.60708 R15 2.22853 -0.04527 0.00000 -0.05000 -0.05000 2.17853 R16 2.04260 -0.00028 0.00000 -0.00031 -0.00031 2.04228 R17 2.04199 0.00001 0.00000 0.00001 0.00001 2.04200 R18 2.93434 0.00016 0.00000 0.00017 0.00017 2.93451 R19 2.06098 0.00009 0.00000 0.00009 0.00009 2.06107 R20 2.06094 -0.00005 0.00000 -0.00005 -0.00005 2.06089 R21 2.95977 -0.00058 0.00000 -0.00064 -0.00064 2.95913 R22 2.88550 -0.00049 0.00000 -0.00054 -0.00054 2.88496 R23 2.90103 0.00003 0.00000 0.00003 0.00003 2.90106 R24 2.84663 -0.00038 0.00000 -0.00042 -0.00042 2.84620 R25 2.06467 0.00006 0.00000 0.00007 0.00007 2.06474 R26 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R27 2.06482 -0.00004 0.00000 -0.00004 -0.00004 2.06477 R28 2.06402 -0.00002 0.00000 -0.00002 -0.00002 2.06400 R29 2.57729 0.00199 0.00000 0.00220 0.00220 2.57950 R30 2.03997 0.00014 0.00000 0.00016 0.00016 2.04012 R31 2.78610 0.00042 0.00000 0.00046 0.00046 2.78657 R32 2.71626 -0.00167 0.00000 -0.00185 -0.00185 2.71442 R33 2.64487 0.00019 0.00000 0.00021 0.00021 2.64508 R34 2.64396 0.00006 0.00000 0.00007 0.00007 2.64403 R35 2.61752 0.00021 0.00000 0.00023 0.00023 2.61776 R36 2.04967 -0.00002 0.00000 -0.00003 -0.00003 2.04965 R37 2.64558 -0.00041 0.00000 -0.00046 -0.00046 2.64513 R38 2.04852 -0.00007 0.00000 -0.00008 -0.00008 2.04844 R39 2.64501 -0.00078 0.00000 -0.00087 -0.00087 2.64415 R40 2.62013 -0.00037 0.00000 -0.00040 -0.00040 2.61973 R41 2.04871 -0.00011 0.00000 -0.00013 -0.00013 2.04859 R42 2.04776 -0.00007 0.00000 -0.00007 -0.00007 2.04768 R43 2.63622 -0.00135 0.00000 -0.00149 -0.00149 2.63473 R44 2.63849 -0.00152 0.00000 -0.00167 -0.00167 2.63681 R45 2.61838 -0.00002 0.00000 -0.00002 -0.00002 2.61836 R46 2.04385 0.00004 0.00000 0.00004 0.00004 2.04390 R47 2.61807 -0.00019 0.00000 -0.00021 -0.00021 2.61785 R48 2.62714 0.00005 0.00000 0.00005 0.00005 2.62719 R49 2.04679 0.00004 0.00000 0.00005 0.00005 2.04684 R50 2.61504 0.00022 0.00000 0.00024 0.00024 2.61528 R51 2.04735 0.00005 0.00000 0.00005 0.00005 2.04741 A1 1.56243 -0.00009 0.00000 -0.00010 -0.00010 1.56233 A2 1.86445 0.00038 0.00000 0.00042 0.00042 1.86487 A3 1.91360 -0.00036 0.00000 -0.00039 -0.00039 1.91321 A4 2.10876 -0.00018 0.00000 -0.00020 -0.00020 2.10857 A5 2.25858 0.00054 0.00000 0.00060 0.00060 2.25918 A6 1.78714 -0.00021 0.00000 -0.00023 -0.00023 1.78691 A7 1.78700 -0.00092 0.00000 -0.00101 -0.00101 1.78599 A8 1.95919 -0.00017 0.00000 -0.00019 -0.00019 1.95900 A9 2.00893 0.00090 0.00000 0.00099 0.00099 2.00992 A10 2.12427 -0.00053 0.00000 -0.00059 -0.00059 2.12368 A11 2.14997 -0.00036 0.00000 -0.00040 -0.00040 2.14957 A12 1.92805 0.00059 0.00000 0.00065 0.00065 1.92870 A13 2.14338 -0.00007 0.00000 -0.00008 -0.00008 2.14330 A14 2.21174 -0.00052 0.00000 -0.00057 -0.00057 2.21117 A15 1.95415 0.00006 0.00000 0.00007 0.00007 1.95422 A16 1.90449 0.00009 0.00000 0.00010 0.00010 1.90459 A17 1.85600 -0.00003 0.00000 -0.00004 -0.00004 1.85596 A18 1.93104 -0.00018 0.00000 -0.00020 -0.00020 1.93084 A19 1.91636 0.00011 0.00000 0.00012 0.00012 1.91648 A20 1.89967 -0.00004 0.00000 -0.00005 -0.00005 1.89962 A21 1.91653 -0.00009 0.00000 -0.00010 -0.00010 1.91643 A22 1.92654 0.00034 0.00000 0.00038 0.00038 1.92692 A23 1.86644 0.00004 0.00000 0.00004 0.00004 1.86648 A24 1.92114 -0.00043 0.00000 -0.00048 -0.00048 1.92066 A25 1.90890 0.00005 0.00000 0.00006 0.00006 1.90895 A26 1.92352 0.00010 0.00000 0.00011 0.00011 1.92363 A27 1.94004 0.00052 0.00000 0.00057 0.00057 1.94061 A28 1.92484 0.00016 0.00000 0.00018 0.00018 1.92501 A29 1.88555 -0.00029 0.00000 -0.00033 -0.00033 1.88522 A30 1.92000 -0.00063 0.00000 -0.00070 -0.00070 1.91930 A31 1.90395 0.00002 0.00000 0.00002 0.00002 1.90398 A32 1.88828 0.00023 0.00000 0.00026 0.00026 1.88854 A33 1.91989 0.00014 0.00000 0.00015 0.00015 1.92005 A34 1.92764 -0.00003 0.00000 -0.00003 -0.00003 1.92761 A35 1.92823 -0.00004 0.00000 -0.00005 -0.00005 1.92818 A36 1.89956 -0.00003 0.00000 -0.00003 -0.00003 1.89953 A37 1.89528 -0.00003 0.00000 -0.00003 -0.00003 1.89525 A38 1.89253 -0.00002 0.00000 -0.00002 -0.00002 1.89251 A39 1.98262 0.00091 0.00000 0.00100 0.00100 1.98362 A40 2.14108 0.00022 0.00000 0.00024 0.00024 2.14133 A41 2.15945 -0.00113 0.00000 -0.00124 -0.00124 2.15821 A42 1.92779 -0.00065 0.00000 -0.00072 -0.00072 1.92707 A43 2.11323 0.00000 0.00000 0.00000 0.00000 2.11323 A44 2.24206 0.00065 0.00000 0.00072 0.00072 2.24278 A45 1.99254 0.00001 0.00000 0.00002 0.00002 1.99256 A46 2.08073 0.00003 0.00000 0.00003 0.00003 2.08076 A47 2.20990 -0.00004 0.00000 -0.00004 -0.00004 2.20986 A48 2.11277 0.00033 0.00000 0.00036 0.00036 2.11313 A49 2.09138 -0.00014 0.00000 -0.00015 -0.00015 2.09123 A50 2.07898 -0.00019 0.00000 -0.00021 -0.00021 2.07877 A51 2.10744 -0.00017 0.00000 -0.00019 -0.00019 2.10725 A52 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A53 2.07635 0.00009 0.00000 0.00010 0.00010 2.07645 A54 2.08863 -0.00002 0.00000 -0.00002 -0.00002 2.08861 A55 2.10203 -0.00007 0.00000 -0.00007 -0.00007 2.10196 A56 2.09243 0.00009 0.00000 0.00009 0.00009 2.09253 A57 2.09080 0.00002 0.00000 0.00002 0.00002 2.09082 A58 2.09637 -0.00022 0.00000 -0.00024 -0.00024 2.09613 A59 2.09600 0.00020 0.00000 0.00022 0.00022 2.09622 A60 2.08931 0.00010 0.00000 0.00011 0.00011 2.08943 A61 2.09226 0.00007 0.00000 0.00008 0.00008 2.09234 A62 2.10161 -0.00018 0.00000 -0.00019 -0.00019 2.10142 A63 2.10595 0.00007 0.00000 0.00008 0.00008 2.10603 A64 2.08452 -0.00009 0.00000 -0.00010 -0.00010 2.08443 A65 2.09271 0.00002 0.00000 0.00002 0.00002 2.09273 A66 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A67 2.13966 -0.00030 0.00000 -0.00033 -0.00033 2.13933 A68 2.04407 0.00030 0.00000 0.00033 0.00033 2.04440 A69 2.09245 0.00022 0.00000 0.00024 0.00024 2.09269 A70 2.08787 -0.00015 0.00000 -0.00017 -0.00017 2.08770 A71 2.10285 -0.00007 0.00000 -0.00007 -0.00007 2.10277 A72 2.07108 -0.00001 0.00000 -0.00001 -0.00001 2.07107 A73 2.07491 0.00019 0.00000 0.00021 0.00021 2.07511 A74 2.13720 -0.00017 0.00000 -0.00019 -0.00019 2.13701 A75 2.06407 -0.00028 0.00000 -0.00031 -0.00031 2.06376 A76 2.09928 0.00014 0.00000 0.00015 0.00015 2.09943 A77 2.11983 0.00014 0.00000 0.00016 0.00016 2.11999 A78 2.08112 -0.00013 0.00000 -0.00014 -0.00014 2.08098 A79 2.11939 0.00009 0.00000 0.00010 0.00010 2.11949 A80 2.08267 0.00004 0.00000 0.00004 0.00004 2.08271 A81 2.08505 -0.00036 0.00000 -0.00039 -0.00039 2.08466 A82 2.05067 0.00029 0.00000 0.00032 0.00032 2.05099 A83 2.14744 0.00007 0.00000 0.00007 0.00007 2.14751 A84 3.13116 0.00068 0.00000 0.00075 0.00075 3.13191 A85 3.14756 -0.00027 0.00000 -0.00030 -0.00030 3.14726 D1 0.00010 0.00001 0.00000 0.00001 0.00001 0.00011 D2 3.13413 -0.00012 0.00000 -0.00013 -0.00013 3.13400 D3 0.01083 -0.00013 0.00000 -0.00015 -0.00015 0.01068 D4 -3.11625 0.00013 0.00000 0.00014 0.00014 -3.11611 D5 1.22039 -0.00027 0.00000 -0.00029 -0.00029 1.22010 D6 -0.90077 0.00011 0.00000 0.00012 0.00012 -0.90066 D7 -2.99333 -0.00023 0.00000 -0.00025 -0.00025 -2.99358 D8 0.00746 -0.00007 0.00000 -0.00008 -0.00008 0.00738 D9 3.08374 -0.00001 0.00000 -0.00001 -0.00001 3.08373 D10 -0.00991 0.00012 0.00000 0.00013 0.00013 -0.00978 D11 3.13686 0.00004 0.00000 0.00004 0.00004 3.13690 D12 -3.07890 0.00009 0.00000 0.00010 0.00010 -3.07881 D13 0.06787 0.00001 0.00000 0.00001 0.00001 0.06787 D14 -1.60311 -0.00011 0.00000 -0.00012 -0.00012 -1.60323 D15 2.53635 0.00002 0.00000 0.00002 0.00002 2.53637 D16 0.48997 0.00004 0.00000 0.00004 0.00004 0.49001 D17 1.45884 -0.00007 0.00000 -0.00008 -0.00008 1.45876 D18 -0.68488 0.00005 0.00000 0.00006 0.00006 -0.68482 D19 -2.73126 0.00007 0.00000 0.00008 0.00008 -2.73118 D20 -0.00287 -0.00001 0.00000 -0.00001 -0.00001 -0.00288 D21 3.13198 0.00002 0.00000 0.00002 0.00002 3.13200 D22 -0.00280 0.00008 0.00000 0.00008 0.00008 -0.00271 D23 -3.13754 0.00005 0.00000 0.00006 0.00006 -3.13748 D24 0.00749 -0.00012 0.00000 -0.00013 -0.00013 0.00736 D25 -3.13953 -0.00003 0.00000 -0.00003 -0.00003 -3.13956 D26 -0.01100 0.00010 0.00000 0.00012 0.00012 -0.01089 D27 3.13824 0.00023 0.00000 0.00025 0.00025 3.13849 D28 0.01989 -0.00022 0.00000 -0.00024 -0.00024 0.01965 D29 -3.12416 -0.00034 0.00000 -0.00038 -0.00038 -3.12454 D30 0.92841 -0.00001 0.00000 -0.00001 -0.00001 0.92840 D31 3.05281 0.00008 0.00000 0.00009 0.00009 3.05290 D32 -1.11466 -0.00004 0.00000 -0.00004 -0.00004 -1.11470 D33 3.05700 0.00002 0.00000 0.00002 0.00002 3.05702 D34 -1.10178 0.00011 0.00000 0.00012 0.00012 -1.10166 D35 1.01393 -0.00001 0.00000 -0.00001 -0.00001 1.01392 D36 -1.12899 -0.00008 0.00000 -0.00009 -0.00009 -1.12908 D37 0.99541 0.00002 0.00000 0.00002 0.00002 0.99543 D38 3.11113 -0.00011 0.00000 -0.00012 -0.00012 3.11101 D39 -1.02532 -0.00008 0.00000 -0.00009 -0.00009 -1.02541 D40 1.10901 -0.00042 0.00000 -0.00047 -0.00047 1.10854 D41 -3.11369 -0.00023 0.00000 -0.00025 -0.00025 -3.11394 D42 3.13943 0.00009 0.00000 0.00009 0.00009 3.13953 D43 -1.00942 -0.00026 0.00000 -0.00029 -0.00029 -1.00971 D44 1.05106 -0.00006 0.00000 -0.00007 -0.00007 1.05099 D45 1.03249 0.00024 0.00000 0.00026 0.00026 1.03275 D46 -3.11637 -0.00010 0.00000 -0.00012 -0.00012 -3.11649 D47 -1.05588 0.00009 0.00000 0.00010 0.00010 -1.05578 D48 -0.02598 0.00010 0.00000 0.00011 0.00011 -0.02588 D49 -3.13346 0.00007 0.00000 0.00008 0.00008 -3.13339 D50 2.04844 0.00004 0.00000 0.00005 0.00005 2.04849 D51 -1.05905 0.00002 0.00000 0.00002 0.00002 -1.05903 D52 -2.12048 -0.00040 0.00000 -0.00044 -0.00044 -2.12092 D53 1.05523 -0.00042 0.00000 -0.00047 -0.00047 1.05476 D54 1.00230 0.00005 0.00000 0.00005 0.00005 1.00235 D55 3.09948 0.00008 0.00000 0.00009 0.00009 3.09957 D56 -1.08992 0.00002 0.00000 0.00002 0.00002 -1.08991 D57 -1.13483 -0.00007 0.00000 -0.00008 -0.00008 -1.13490 D58 0.96235 -0.00003 0.00000 -0.00003 -0.00003 0.96232 D59 3.05613 -0.00010 0.00000 -0.00011 -0.00011 3.05603 D60 3.07967 0.00001 0.00000 0.00001 0.00001 3.07969 D61 -1.10633 0.00005 0.00000 0.00005 0.00005 -1.10628 D62 0.98745 -0.00002 0.00000 -0.00002 -0.00002 0.98743 D63 2.36605 -0.00015 0.00000 -0.00016 -0.00016 2.36588 D64 -0.78387 -0.00028 0.00000 -0.00031 -0.00031 -0.78418 D65 -1.77105 0.00018 0.00000 0.00020 0.00020 -1.77085 D66 1.36221 0.00005 0.00000 0.00006 0.00006 1.36227 D67 0.30725 -0.00002 0.00000 -0.00002 -0.00002 0.30722 D68 -2.84267 -0.00015 0.00000 -0.00017 -0.00017 -2.84284 D69 -0.01942 0.00022 0.00000 0.00025 0.00025 -0.01917 D70 3.12484 0.00036 0.00000 0.00040 0.00040 3.12524 D71 3.10630 -0.00008 0.00000 -0.00008 -0.00008 3.10621 D72 -0.03263 0.00006 0.00000 0.00007 0.00007 -0.03256 D73 2.83027 0.00015 0.00000 0.00016 0.00016 2.83043 D74 -0.29980 -0.00006 0.00000 -0.00007 -0.00007 -0.29988 D75 -0.31412 0.00000 0.00000 0.00000 0.00000 -0.31411 D76 2.83900 -0.00021 0.00000 -0.00023 -0.00023 2.83877 D77 -3.14140 -0.00022 0.00000 -0.00024 -0.00024 3.14154 D78 -0.02293 -0.00013 0.00000 -0.00015 -0.00015 -0.02308 D79 -0.01125 -0.00001 0.00000 -0.00001 -0.00001 -0.01126 D80 3.10722 0.00008 0.00000 0.00008 0.00008 3.10731 D81 3.13481 0.00031 0.00000 0.00034 0.00034 3.13515 D82 -0.00539 0.00011 0.00000 0.00012 0.00012 -0.00527 D83 0.00452 0.00009 0.00000 0.00010 0.00010 0.00462 D84 -3.13569 -0.00010 0.00000 -0.00011 -0.00011 -3.13580 D85 0.00990 -0.00008 0.00000 -0.00009 -0.00009 0.00981 D86 3.13735 0.00005 0.00000 0.00006 0.00006 3.13741 D87 -3.10888 -0.00016 0.00000 -0.00018 -0.00018 -3.10905 D88 0.01858 -0.00003 0.00000 -0.00003 -0.00003 0.01855 D89 3.13322 0.00016 0.00000 0.00018 0.00018 3.13340 D90 -0.00178 0.00008 0.00000 0.00009 0.00009 -0.00169 D91 0.00569 0.00003 0.00000 0.00004 0.00004 0.00572 D92 -3.12932 -0.00005 0.00000 -0.00005 -0.00005 -3.12937 D93 -3.13982 -0.00008 0.00000 -0.00009 -0.00009 -3.13991 D94 0.00274 -0.00004 0.00000 -0.00005 -0.00005 0.00269 D95 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D96 3.13772 0.00004 0.00000 0.00004 0.00004 3.13777 D97 0.00343 -0.00009 0.00000 -0.00010 -0.00010 0.00333 D98 -3.13956 0.00010 0.00000 0.00011 0.00011 -3.13944 D99 -3.13914 -0.00013 0.00000 -0.00014 -0.00014 -3.13928 D100 0.00106 0.00006 0.00000 0.00007 0.00007 0.00113 D101 -3.10978 0.00004 0.00000 0.00005 0.00005 -3.10973 D102 0.02631 -0.00006 0.00000 -0.00007 -0.00007 0.02624 D103 -0.00047 0.00006 0.00000 0.00006 0.00006 -0.00041 D104 3.13561 -0.00005 0.00000 -0.00005 -0.00005 3.13556 D105 -0.02780 0.00004 0.00000 0.00004 0.00004 -0.02775 D106 3.10579 0.00001 0.00000 0.00001 0.00001 3.10580 D107 -3.13629 0.00002 0.00000 0.00002 0.00002 -3.13627 D108 -0.00270 -0.00001 0.00000 -0.00001 -0.00001 -0.00271 D109 -3.13894 -0.00011 0.00000 -0.00013 -0.00013 -3.13907 D110 0.00323 -0.00006 0.00000 -0.00006 -0.00006 0.00316 D111 0.00821 -0.00001 0.00000 -0.00001 -0.00001 0.00820 D112 -3.13281 0.00005 0.00000 0.00005 0.00005 -3.13276 D113 3.13940 0.00007 0.00000 0.00007 0.00007 3.13947 D114 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00016 D115 -0.00277 0.00001 0.00000 0.00001 0.00001 -0.00276 D116 3.14118 -0.00006 0.00000 -0.00007 -0.00007 3.14112 D117 -0.00039 0.00004 0.00000 0.00004 0.00004 -0.00034 D118 -3.13973 -0.00004 0.00000 -0.00004 -0.00004 -3.13977 D119 3.13881 0.00011 0.00000 0.00012 0.00012 3.13894 D120 -0.00053 0.00003 0.00000 0.00004 0.00004 -0.00049 D121 3.13690 -0.00007 0.00000 -0.00008 -0.00008 3.13682 D122 0.00317 -0.00004 0.00000 -0.00004 -0.00004 0.00312 D123 -0.00690 0.00001 0.00000 0.00001 0.00001 -0.00689 D124 -3.14063 0.00004 0.00000 0.00004 0.00004 -3.14059 Item Value Threshold Converged? Maximum Force 0.045268 0.000002 NO RMS Force 0.002836 0.000001 NO Maximum Displacement 0.044034 0.000006 NO RMS Displacement 0.004063 0.000004 NO Predicted change in Energy=-1.694713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999735 7.903788 6.651027 2 9 0 -2.016117 10.832632 2.865821 3 9 0 2.358215 9.493775 -0.040175 4 8 0 1.067996 8.374937 4.431240 5 7 0 1.137138 11.123107 5.108839 6 7 0 2.148016 10.841927 5.961743 7 7 0 2.758208 12.468608 4.514181 8 7 0 -0.516509 7.336294 6.469280 9 7 0 3.798635 4.395628 12.017707 10 6 0 3.091965 11.674032 5.565758 11 6 0 1.522891 12.086471 4.253322 12 6 0 -0.096350 10.370389 5.148746 13 6 0 -0.068120 9.157101 4.179953 14 6 0 -1.368620 8.302118 4.352467 15 6 0 -1.369338 7.095455 3.403401 16 6 0 -1.501544 7.835177 5.778220 17 6 0 -2.218237 7.214591 8.017733 18 6 0 -0.898981 6.989935 7.748756 19 6 0 3.014485 4.831205 11.293558 20 6 0 0.103923 6.429012 8.672856 21 6 0 -0.119210 6.407061 10.054499 22 6 0 0.827750 5.878356 10.916286 23 6 0 2.026386 5.370843 10.401528 24 6 0 2.264674 5.396214 9.022980 25 6 0 1.306372 5.920674 8.169502 26 6 0 0.046394 9.659124 2.742756 27 6 0 1.161564 9.333985 1.971663 28 6 0 1.275832 9.824831 0.680992 29 6 0 0.315622 10.643755 0.109646 30 6 0 -0.801298 10.976068 0.867840 31 6 0 -0.915437 10.481930 2.155518 32 1 0 4.054479 11.714965 6.055522 33 1 0 0.878519 12.471424 3.475989 34 1 0 0.930182 7.946548 5.292675 35 1 0 -2.225268 8.939509 4.120745 36 1 0 -2.764826 7.002943 8.924349 37 1 0 -1.030695 6.824981 10.467966 38 1 0 0.651522 5.867366 11.985798 39 1 0 3.195747 5.005438 8.628527 40 1 0 1.486872 5.940016 7.101230 41 1 0 1.934655 8.703261 2.389204 42 1 0 0.440648 11.008212 -0.902646 43 1 0 -1.584474 11.611405 0.471825 44 1 0 -0.927942 11.034174 4.909140 45 1 0 -0.209345 10.020809 6.175577 46 1 0 -0.484433 6.480803 3.579885 47 1 0 -2.260898 6.484462 3.563563 48 1 0 -1.360675 7.427670 2.362965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886043 0.000000 3 F 8.718249 5.419606 0.000000 4 O 4.657883 4.242942 4.786441 0.000000 5 N 5.464071 3.880531 5.536975 2.831317 0.000000 6 N 5.967170 5.188914 6.155056 3.097568 1.352177 7 N 7.652293 5.309208 5.454519 4.429654 2.189031 8 N 2.553722 5.240050 7.435843 2.782632 4.350321 9 N 9.344853 12.609654 13.170361 8.991427 10.003749 10 C 7.245781 5.838674 6.059570 4.033312 2.081740 11 C 6.610445 4.002731 5.084678 3.743537 1.344911 12 C 4.095194 3.018431 5.806741 2.419162 1.445569 13 C 4.033778 2.886008 4.879542 1.402029 2.486092 14 C 2.846503 3.005474 5.882571 2.438976 3.848234 15 C 3.722724 3.830640 5.612914 2.938388 5.041123 16 C 1.735245 4.210890 7.176518 2.950971 4.268629 17 C 1.718610 6.298672 9.542980 5.000866 5.915801 18 C 2.540336 6.313270 8.806020 4.097944 5.310184 19 C 8.195408 11.504384 12.272887 7.964814 9.020156 20 C 3.986910 7.590000 9.507445 4.765225 5.983668 21 C 4.703322 8.652227 10.842872 6.074786 6.948313 22 C 6.078195 9.871293 11.638626 6.953162 7.831320 23 C 6.763428 10.146914 11.231110 6.751847 7.867138 24 C 6.295085 9.262312 9.946835 5.602580 7.027741 25 C 4.978058 7.955834 9.015110 4.478262 6.038344 26 C 5.256871 2.376178 3.621679 2.354524 2.988530 27 C 6.423264 3.625344 2.346273 2.641599 3.611568 28 C 7.590270 4.077508 1.342100 4.026133 4.616339 29 C 7.828708 3.615132 2.348848 4.938600 5.088870 30 C 6.907770 2.342710 3.606134 4.791447 4.665322 31 C 5.585760 1.356105 4.063780 3.681350 3.653256 32 H 8.040002 6.914105 6.705857 4.765833 3.123681 33 H 6.781226 3.381844 4.839349 4.210655 2.133318 34 H 4.158269 4.785372 5.733452 0.971895 3.188597 35 H 2.841627 2.280898 6.215205 3.355701 4.129189 36 H 2.456563 7.206445 10.621322 6.063079 6.838070 37 H 4.428314 8.650141 11.359058 6.576392 7.203723 38 H 6.777793 10.721201 12.676264 7.970741 8.668979 39 H 7.120038 9.712287 9.797603 5.787752 7.352003 40 H 4.918204 7.358487 8.024220 3.637739 5.563845 41 H 6.568904 4.513312 2.589632 2.242500 3.726675 42 H 8.861809 4.501985 2.591224 5.981475 6.052789 43 H 7.343836 2.554216 4.504586 5.760841 5.398843 44 H 4.138334 2.323768 6.137374 3.359121 2.076618 45 H 3.534700 3.857197 6.745791 2.717205 2.041080 46 H 4.217054 4.668443 5.501225 2.592794 5.149580 47 H 3.477471 4.410595 6.586281 3.925340 5.954121 48 H 4.615266 3.503747 4.886104 3.327690 5.237857 6 7 8 9 10 6 N 0.000000 7 N 2.261384 0.000000 8 N 4.432466 6.394280 0.000000 9 N 8.997445 11.070609 7.619253 0.000000 10 C 1.319181 1.359617 5.714315 9.752034 0.000000 11 C 2.204172 1.319122 5.624394 11.163053 2.086765 12 C 2.433206 3.599124 3.335577 9.902085 3.469688 13 C 3.305250 4.366453 2.959291 9.952577 4.271010 14 C 4.626785 5.866558 2.477863 10.035791 5.721774 15 C 5.740466 6.865947 3.191385 10.402081 6.748509 16 C 4.732179 6.419654 1.302591 8.879954 5.990181 17 C 6.037287 8.040184 2.303996 7.755584 7.355068 18 C 5.226419 7.338484 1.379605 6.857256 6.529463 19 C 8.081325 10.215456 6.482056 1.152827 8.924011 20 C 5.567969 7.798495 2.462487 5.382711 6.789159 21 C 6.446628 8.701551 3.724931 4.821779 7.628985 22 C 7.136361 9.388558 4.869135 3.498252 8.206380 23 C 7.046932 9.250658 5.078571 2.589198 8.015630 24 C 6.248246 8.401880 4.245029 3.510356 7.214415 25 C 5.459056 7.638365 2.866640 4.831751 6.562693 26 C 4.022153 4.287782 4.427119 11.305238 4.615701 27 C 4.378095 4.340452 5.199543 11.500631 4.703167 28 C 5.448075 4.886751 6.550540 12.820370 5.529813 29 C 6.135469 5.356887 7.216417 13.891450 6.207955 30 C 5.887639 5.309761 6.686194 13.739764 6.141261 31 C 4.899152 4.796441 5.353757 12.511128 5.395379 32 H 2.098949 2.150355 6.343334 9.443823 1.080730 33 H 3.232005 2.147343 6.105363 12.112246 3.146794 34 H 3.211541 4.939307 1.962071 8.127921 4.317640 35 H 5.112150 6.119179 3.317495 10.922283 6.151312 36 H 6.902961 8.934595 3.345657 7.710122 8.209824 37 H 6.822471 9.036252 4.063904 5.623689 8.033757 38 H 7.954558 10.190170 5.827007 3.474385 8.993889 39 H 6.501853 8.533357 4.886316 3.495981 7.339037 40 H 5.075853 7.136639 2.522397 5.648108 6.149222 41 H 4.169227 4.401319 4.952153 10.711591 4.500594 42 H 7.075492 6.070079 8.291226 14.897579 7.022325 43 H 6.683022 5.994525 7.442217 14.640788 6.915284 44 H 3.256754 3.975084 4.034554 10.813997 4.123131 45 H 2.505416 4.190265 2.717946 9.046383 3.742147 46 H 5.623383 6.873240 3.013552 9.689657 6.610895 47 H 6.646601 7.867980 3.494525 10.609134 7.719687 48 H 6.076124 6.855945 4.193184 11.358952 6.936532 11 12 13 14 15 11 C 0.000000 12 C 2.523622 0.000000 13 C 3.334353 1.552876 0.000000 14 C 4.763612 2.555480 1.565905 0.000000 15 C 5.830746 3.923254 2.558630 1.535174 0.000000 16 C 5.435626 2.966161 2.521239 1.506146 2.490870 17 C 7.204307 4.763670 4.808835 3.916470 4.693281 18 C 6.637636 4.339555 4.257146 3.671126 4.372012 19 C 10.219035 8.838471 8.878018 8.912777 9.305876 20 C 7.317964 5.290927 5.259110 4.933829 5.511969 21 C 8.282865 6.306734 6.486572 6.137217 6.802486 22 C 9.133401 7.368639 7.545259 7.333648 7.921614 23 C 9.118860 7.556003 7.578304 7.530576 7.967372 24 C 8.249814 6.732499 6.560572 6.592329 6.904574 25 C 7.307558 5.558107 5.317911 5.234177 5.590640 26 C 3.217743 2.512979 1.526655 2.536711 3.002190 27 C 3.593425 3.570761 2.533763 3.624197 3.669653 28 C 4.235280 4.705459 3.807204 4.774045 4.675246 29 C 4.550712 5.063297 4.350264 5.130445 5.126240 30 C 4.253979 4.380634 3.849193 4.428825 4.670214 31 C 3.594549 3.105280 2.563486 3.127865 3.637506 32 H 3.129677 4.456401 5.201562 6.630078 7.602066 33 H 1.080579 2.857068 3.518015 4.816738 5.827450 34 H 4.309353 2.636188 1.923589 2.508967 3.095401 35 H 4.895881 2.763421 2.168902 1.092615 2.155859 36 H 8.126825 5.719759 5.867019 4.953722 5.695333 37 H 8.533809 6.460419 6.775281 6.300433 7.077847 38 H 9.961312 8.220815 8.501261 8.262974 8.902226 39 H 8.490106 7.192321 6.904994 7.070095 7.246387 40 H 6.774274 5.093819 4.615354 4.614007 4.813203 41 H 3.884662 3.810429 2.724676 3.863540 3.811824 42 H 5.377537 6.108562 5.433072 6.181635 6.093255 43 H 4.917431 5.062433 4.698208 5.104641 5.388341 44 H 2.746636 1.090672 2.189614 2.822802 4.239762 45 H 3.310992 1.090576 2.179094 2.760715 4.193833 46 H 5.992194 4.211984 2.774161 2.166993 1.091789 47 H 6.795244 4.722129 3.511583 2.173109 1.092632 48 H 5.795933 4.244843 2.821893 2.173210 1.092222 16 17 18 19 20 16 C 0.000000 17 C 2.431911 0.000000 18 C 2.227225 1.365011 0.000000 19 C 7.735458 6.617623 5.704467 0.000000 20 C 3.596351 2.537468 1.474588 4.229945 0.000000 21 C 4.715604 3.034210 2.502845 3.720031 1.399716 22 C 5.971137 4.411935 3.774977 2.453705 2.420770 23 C 6.316186 5.205642 4.268071 1.436407 2.793545 24 C 5.537274 4.941002 3.764612 2.457026 2.420352 25 C 4.155471 3.757675 2.486750 3.723482 1.399163 26 C 3.864834 6.239365 5.751377 10.258391 6.753001 27 C 4.881439 7.243607 6.566218 10.516942 7.379936 28 C 6.136308 8.535200 7.919579 11.856887 8.762126 29 C 6.582016 8.984288 8.554628 12.889899 9.546593 30 C 5.870893 8.202280 7.952724 12.689174 9.078184 31 C 4.524688 6.836546 6.593832 11.440226 7.742154 32 H 6.782260 7.965588 7.051930 8.712334 7.099199 33 H 5.697347 7.606026 7.173756 11.137760 8.007383 34 H 2.482227 4.227794 3.208314 7.075329 3.796214 35 H 2.119091 4.261679 4.326932 9.786849 5.696441 36 H 3.490935 1.079587 2.205350 6.612869 2.936387 37 H 4.820364 2.750580 2.727390 4.584781 2.160224 38 H 6.858717 5.078983 4.649381 2.671407 3.404540 39 H 6.180309 5.879171 4.634547 2.676865 3.404102 40 H 3.777913 4.023972 2.685873 4.597682 2.149808 41 H 4.903719 7.151432 6.299982 9.769666 6.928786 42 H 7.646845 10.051587 9.632649 13.911415 10.619449 43 H 6.513418 8.756390 8.647637 13.573189 9.847070 44 H 3.364209 5.090916 4.941672 9.735520 6.036375 45 H 2.569953 3.912038 3.483775 7.969868 4.385835 46 H 2.775161 4.820686 4.220255 8.629273 5.127104 47 H 2.702917 4.513817 4.430143 9.503460 5.630305 48 H 3.442365 5.723392 5.423239 10.278091 6.554166 21 22 23 24 25 21 C 0.000000 22 C 1.385258 0.000000 23 C 2.407853 1.399740 0.000000 24 C 2.787247 2.425247 1.399221 0.000000 25 C 2.412896 2.788493 2.408874 1.386299 0.000000 26 C 8.004056 9.039431 8.998139 7.907868 6.709182 27 C 8.691346 9.594743 9.355054 8.151317 7.077066 28 C 10.074221 10.978920 10.718683 9.496274 8.445185 29 C 10.818445 11.821792 11.689874 10.525351 9.394166 30 C 10.282790 11.384715 11.415146 10.346075 9.127626 31 C 8.923701 10.049013 10.137762 9.118095 7.868259 32 H 7.847633 8.252564 7.952913 7.206652 6.752393 33 H 9.002709 9.941285 9.984936 9.096656 8.069972 34 H 5.113336 5.992738 5.825487 4.711714 3.538618 35 H 6.786619 8.054250 8.382134 7.533022 6.162651 36 H 2.937958 4.259004 5.272715 5.280831 4.279691 37 H 1.084628 2.133285 3.385952 3.871539 3.400380 38 H 2.148305 1.083989 2.155620 3.406249 3.872439 39 H 3.871290 3.406353 2.155101 1.084065 2.148977 40 H 3.394028 3.872066 3.392197 2.143319 1.083586 41 H 8.261213 9.050771 8.678178 7.419734 6.445880 42 H 11.897187 12.890013 12.731019 11.547279 10.437260 43 H 11.002719 12.156210 12.271183 11.250191 9.999782 44 H 6.966989 8.108682 8.424233 7.674833 6.462971 45 H 5.302201 6.380424 6.669283 5.967860 4.804606 46 H 6.485325 7.477135 7.353301 6.193642 4.958357 47 H 6.835574 7.998103 8.147314 7.174282 5.853029 48 H 7.857644 8.963754 8.962211 7.850208 6.565063 26 27 28 29 30 26 C 0.000000 27 C 1.394239 0.000000 28 C 2.406210 1.385575 0.000000 29 C 2.824048 2.428625 1.385307 0.000000 30 C 2.442997 2.787057 2.382169 1.390251 0.000000 31 C 1.395341 2.380233 2.721702 2.393174 1.383949 32 H 5.591569 5.542195 6.338696 7.104927 7.143989 33 H 3.023093 3.490936 3.869667 3.871626 3.443881 34 H 3.196261 3.606611 4.991497 5.875066 5.635174 35 H 2.752662 4.030483 4.987323 5.044748 4.093490 36 H 7.291801 8.318061 9.604317 10.022159 9.195027 37 H 8.298877 9.126240 10.493047 11.121618 10.461671 38 H 10.008868 10.609453 11.993745 12.805065 12.321466 39 H 8.137415 8.196832 9.490835 10.614004 10.576061 40 H 5.907879 6.159327 7.507049 8.507599 8.333829 41 H 2.145740 1.081584 2.147081 3.403405 3.868545 42 H 3.906972 3.403588 2.146120 1.083142 2.162888 43 H 3.410023 3.869997 3.378897 2.162841 1.083441 44 H 2.744687 3.985654 4.918980 4.973330 4.043701 45 H 3.461282 4.474819 5.695140 6.120389 5.425403 46 H 3.329307 3.665560 4.762839 5.478395 5.259563 47 H 4.009464 4.729395 5.654709 5.988966 5.438004 48 H 2.665235 3.185725 3.940378 4.269733 3.890943 31 32 33 34 35 31 C 0.000000 32 H 6.436651 0.000000 33 H 2.986639 4.160882 0.000000 34 H 4.435790 4.954204 4.876221 0.000000 35 H 2.820787 7.133144 4.745907 3.509452 0.000000 36 H 7.832029 8.771331 8.535976 5.266169 5.207305 37 H 9.082035 8.321094 9.187773 5.646821 6.795987 38 H 10.971963 8.996816 10.774134 7.014167 8.920372 39 H 9.423038 7.237094 9.362647 4.991074 8.073686 40 H 7.131630 6.405946 7.494782 2.758069 5.626742 41 H 3.367684 5.196721 4.061475 3.164131 4.512095 42 H 3.386488 7.872444 4.637366 6.927874 6.051537 43 H 2.134981 7.936384 3.978815 6.557078 4.567742 44 H 2.808481 5.157730 2.717152 3.623970 2.586937 45 H 4.107563 4.589637 3.804831 2.525984 3.074978 46 H 4.268911 7.357102 6.144589 2.661427 3.060763 47 H 4.446640 8.570415 6.760720 3.912866 2.517733 48 H 3.093506 7.831971 5.629589 3.755058 2.474463 36 37 38 39 40 36 H 0.000000 37 H 2.328440 0.000000 38 H 4.725826 2.459816 0.000000 39 H 6.293328 4.955511 4.299683 0.000000 40 H 4.746632 4.296070 4.956015 2.475141 0.000000 41 H 8.227049 8.808384 10.088773 7.361617 5.480805 42 H 11.085445 12.204716 13.877491 11.595997 9.531172 43 H 9.699295 11.096818 13.060063 11.533478 9.249153 44 H 5.978869 6.973408 8.903353 8.196603 6.048721 45 H 4.815989 5.414105 7.193806 6.539538 4.515181 46 H 5.834049 6.918274 8.504473 6.419440 4.071654 47 H 5.409325 7.021406 8.932919 7.590544 5.182403 48 H 6.723377 8.134074 9.954014 8.116986 5.724753 41 42 43 44 45 41 H 0.000000 42 H 4.287323 0.000000 43 H 4.951556 2.520740 0.000000 44 H 4.469641 5.970809 4.522609 0.000000 45 H 4.546349 7.176259 6.078961 1.774022 0.000000 46 H 3.494141 6.437880 6.098623 4.764116 4.398287 47 H 4.889259 6.907220 6.025109 4.928208 4.851519 48 H 3.533698 5.170035 4.596753 4.435892 4.752467 46 47 48 46 H 0.000000 47 H 1.776544 0.000000 48 H 1.773486 1.772421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326676 0.0733838 0.0655961 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.1184356696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3128.0759648661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.001219 0.000858 -0.001318 Rot= 1.000000 -0.000026 0.000010 0.000036 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1653 1460. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1283 221. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98700232 A.U. after 11 cycles NFock= 11 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 -0.000066507 -0.000153129 -0.000071944 2 9 0.000115422 -0.000020264 0.000065444 3 9 0.000199457 -0.000013447 -0.000017552 4 8 0.000169244 0.000225639 -0.000211361 5 7 -0.000219228 -0.000783186 0.000450508 6 7 -0.000555489 -0.000422837 0.000309342 7 7 0.000644074 0.000305421 -0.000330631 8 7 -0.000244479 0.000581092 -0.000640934 9 7 0.011364107 -0.006095521 0.010036541 10 6 0.000050551 0.000509270 -0.000449664 11 6 0.000111764 0.000450880 -0.000092354 12 6 0.000166746 -0.000171132 0.000385588 13 6 -0.000384783 -0.000698078 -0.001157844 14 6 0.000597949 0.000734599 0.000201286 15 6 -0.000088675 -0.000211903 0.000311247 16 6 0.000133623 -0.000530275 0.000545723 17 6 -0.000593200 0.000254174 0.000583652 18 6 0.000652030 -0.000198650 -0.000713950 19 6 -0.011629310 0.005927631 -0.009977429 20 6 0.000137213 0.000151678 0.000115366 21 6 -0.000202572 -0.000006468 0.000017126 22 6 0.000785819 -0.000185164 -0.000140950 23 6 -0.000062644 0.000242658 -0.000492127 24 6 -0.000218056 -0.000166183 0.000798333 25 6 0.000272173 0.000125667 0.000002149 26 6 0.000165854 0.000544716 -0.000263309 27 6 -0.000687816 0.000122069 0.000275433 28 6 -0.000128704 0.000046476 0.000003416 29 6 0.000030362 -0.000137378 -0.000055489 30 6 -0.000041111 -0.000081578 -0.000110165 31 6 0.000253425 -0.000464346 0.000331361 32 1 -0.000178222 -0.000067321 0.000012341 33 1 0.000091013 0.000128175 -0.000020820 34 1 0.000071705 -0.000164094 0.000610425 35 1 0.000026626 0.000058228 -0.000044611 36 1 -0.000251325 0.000002472 -0.000070790 37 1 -0.000042076 -0.000059035 -0.000035131 38 1 -0.000079735 0.000018645 -0.000039397 39 1 -0.000090500 0.000014910 -0.000100676 40 1 -0.000094358 -0.000053393 0.000010199 41 1 0.000050078 0.000050759 0.000051053 42 1 0.000054695 0.000108473 0.000020849 43 1 -0.000020335 0.000035204 0.000019729 44 1 -0.000108979 -0.000085092 -0.000029157 45 1 -0.000094452 0.000127593 -0.000003569 46 1 -0.000011157 -0.000037220 -0.000048753 47 1 -0.000004650 0.000043945 -0.000035534 48 1 -0.000045568 -0.000004680 -0.000002969 ------------------------------------------------------------------- Cartesian Forces: Max 0.011629310 RMS 0.001954840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016337370 RMS 0.001032937 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 173 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00509289 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27914 0.00006 0.00000 0.00019 0.00019 3.27933 R2 3.24770 -0.00003 0.00000 -0.00010 -0.00010 3.24760 R3 2.56267 -0.00007 0.00000 -0.00020 -0.00020 2.56247 R4 2.53620 0.00017 0.00000 0.00053 0.00053 2.53673 R5 2.64945 0.00023 0.00000 0.00071 0.00071 2.65016 R6 1.83662 0.00060 0.00000 0.00185 0.00185 1.83846 R7 2.55524 -0.00034 0.00000 -0.00104 -0.00104 2.55421 R8 2.54151 0.00098 0.00000 0.00300 0.00300 2.54451 R9 2.73173 0.00002 0.00000 0.00006 0.00006 2.73179 R10 2.49289 0.00065 0.00000 0.00199 0.00199 2.49488 R11 2.56930 -0.00003 0.00000 -0.00010 -0.00010 2.56920 R12 2.49278 0.00025 0.00000 0.00076 0.00076 2.49354 R13 2.46154 -0.00073 0.00000 -0.00224 -0.00224 2.45930 R14 2.60708 0.00001 0.00000 0.00002 0.00002 2.60710 R15 2.17853 0.01634 0.00000 0.05000 0.05000 2.22853 R16 2.04228 -0.00016 0.00000 -0.00048 -0.00048 2.04181 R17 2.04200 0.00001 0.00000 0.00002 0.00002 2.04202 R18 2.93451 0.00014 0.00000 0.00042 0.00042 2.93493 R19 2.06107 0.00004 0.00000 0.00012 0.00012 2.06119 R20 2.06089 -0.00003 0.00000 -0.00011 -0.00011 2.06078 R21 2.95913 -0.00043 0.00000 -0.00132 -0.00132 2.95781 R22 2.88496 -0.00024 0.00000 -0.00073 -0.00073 2.88423 R23 2.90106 0.00003 0.00000 0.00008 0.00008 2.90114 R24 2.84620 -0.00010 0.00000 -0.00031 -0.00031 2.84589 R25 2.06474 0.00002 0.00000 0.00007 0.00007 2.06481 R26 2.06318 0.00000 0.00000 0.00001 0.00001 2.06319 R27 2.06477 -0.00003 0.00000 -0.00008 -0.00008 2.06470 R28 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 R29 2.57950 0.00091 0.00000 0.00277 0.00277 2.58227 R30 2.04012 0.00007 0.00000 0.00021 0.00021 2.04033 R31 2.78657 0.00025 0.00000 0.00076 0.00076 2.78733 R32 2.71442 -0.00008 0.00000 -0.00025 -0.00025 2.71416 R33 2.64508 0.00001 0.00000 0.00003 0.00003 2.64511 R34 2.64403 -0.00003 0.00000 -0.00010 -0.00010 2.64393 R35 2.61776 0.00025 0.00000 0.00076 0.00076 2.61852 R36 2.04965 0.00000 0.00000 0.00000 0.00000 2.04965 R37 2.64513 -0.00046 0.00000 -0.00142 -0.00142 2.64371 R38 2.04844 -0.00003 0.00000 -0.00008 -0.00008 2.04836 R39 2.64415 -0.00065 0.00000 -0.00198 -0.00198 2.64217 R40 2.61973 -0.00006 0.00000 -0.00018 -0.00018 2.61955 R41 2.04859 -0.00005 0.00000 -0.00014 -0.00014 2.04844 R42 2.04768 -0.00003 0.00000 -0.00008 -0.00008 2.04760 R43 2.63473 -0.00065 0.00000 -0.00198 -0.00198 2.63275 R44 2.63681 -0.00065 0.00000 -0.00200 -0.00200 2.63481 R45 2.61836 -0.00001 0.00000 -0.00002 -0.00002 2.61833 R46 2.04390 0.00003 0.00000 0.00008 0.00008 2.04398 R47 2.61785 -0.00006 0.00000 -0.00019 -0.00019 2.61766 R48 2.62719 0.00007 0.00000 0.00021 0.00021 2.62741 R49 2.04684 0.00002 0.00000 0.00007 0.00007 2.04691 R50 2.61528 0.00013 0.00000 0.00040 0.00040 2.61568 R51 2.04741 0.00003 0.00000 0.00008 0.00008 2.04749 A1 1.56233 -0.00003 0.00000 -0.00008 -0.00008 1.56225 A2 1.86487 0.00016 0.00000 0.00049 0.00049 1.86537 A3 1.91321 -0.00015 0.00000 -0.00047 -0.00047 1.91274 A4 2.10857 -0.00014 0.00000 -0.00043 -0.00043 2.10814 A5 2.25918 0.00030 0.00000 0.00091 0.00091 2.26009 A6 1.78691 -0.00010 0.00000 -0.00032 -0.00032 1.78660 A7 1.78599 -0.00042 0.00000 -0.00128 -0.00128 1.78470 A8 1.95900 -0.00006 0.00000 -0.00019 -0.00019 1.95881 A9 2.00992 0.00045 0.00000 0.00136 0.00136 2.01128 A10 2.12368 -0.00033 0.00000 -0.00102 -0.00102 2.12266 A11 2.14957 -0.00011 0.00000 -0.00035 -0.00035 2.14922 A12 1.92870 0.00023 0.00000 0.00072 0.00072 1.92942 A13 2.14330 0.00004 0.00000 0.00012 0.00012 2.14342 A14 2.21117 -0.00027 0.00000 -0.00083 -0.00083 2.21033 A15 1.95422 0.00003 0.00000 0.00009 0.00009 1.95431 A16 1.90459 0.00008 0.00000 0.00024 0.00024 1.90483 A17 1.85596 -0.00003 0.00000 -0.00008 -0.00008 1.85588 A18 1.93084 -0.00015 0.00000 -0.00045 -0.00045 1.93039 A19 1.91648 0.00011 0.00000 0.00034 0.00034 1.91682 A20 1.89962 -0.00005 0.00000 -0.00014 -0.00014 1.89949 A21 1.91643 -0.00008 0.00000 -0.00023 -0.00023 1.91620 A22 1.92692 0.00028 0.00000 0.00087 0.00087 1.92779 A23 1.86648 0.00003 0.00000 0.00008 0.00008 1.86656 A24 1.92066 -0.00038 0.00000 -0.00115 -0.00115 1.91951 A25 1.90895 0.00002 0.00000 0.00007 0.00007 1.90903 A26 1.92363 0.00013 0.00000 0.00040 0.00040 1.92403 A27 1.94061 0.00039 0.00000 0.00119 0.00119 1.94180 A28 1.92501 0.00021 0.00000 0.00063 0.00063 1.92565 A29 1.88522 -0.00025 0.00000 -0.00077 -0.00077 1.88445 A30 1.91930 -0.00055 0.00000 -0.00167 -0.00167 1.91763 A31 1.90398 0.00003 0.00000 0.00008 0.00008 1.90406 A32 1.88854 0.00018 0.00000 0.00054 0.00054 1.88908 A33 1.92005 0.00011 0.00000 0.00033 0.00033 1.92037 A34 1.92761 -0.00003 0.00000 -0.00009 -0.00009 1.92753 A35 1.92818 -0.00001 0.00000 -0.00004 -0.00004 1.92814 A36 1.89953 -0.00002 0.00000 -0.00005 -0.00005 1.89949 A37 1.89525 -0.00003 0.00000 -0.00008 -0.00008 1.89517 A38 1.89251 -0.00003 0.00000 -0.00008 -0.00008 1.89243 A39 1.98362 0.00038 0.00000 0.00116 0.00116 1.98478 A40 2.14133 0.00021 0.00000 0.00063 0.00063 2.14196 A41 2.15821 -0.00059 0.00000 -0.00180 -0.00180 2.15641 A42 1.92707 -0.00028 0.00000 -0.00085 -0.00085 1.92621 A43 2.11323 -0.00011 0.00000 -0.00033 -0.00033 2.11289 A44 2.24278 0.00038 0.00000 0.00117 0.00117 2.24395 A45 1.99256 -0.00001 0.00000 -0.00002 -0.00002 1.99254 A46 2.08076 0.00009 0.00000 0.00028 0.00028 2.08104 A47 2.20986 -0.00009 0.00000 -0.00026 -0.00026 2.20960 A48 2.11313 0.00024 0.00000 0.00074 0.00074 2.11387 A49 2.09123 -0.00007 0.00000 -0.00021 -0.00021 2.09101 A50 2.07877 -0.00017 0.00000 -0.00052 -0.00052 2.07825 A51 2.10725 -0.00011 0.00000 -0.00034 -0.00034 2.10691 A52 2.09926 0.00002 0.00000 0.00007 0.00007 2.09933 A53 2.07645 0.00009 0.00000 0.00028 0.00028 2.07673 A54 2.08861 0.00010 0.00000 0.00030 0.00030 2.08891 A55 2.10196 -0.00014 0.00000 -0.00041 -0.00041 2.10155 A56 2.09253 0.00004 0.00000 0.00012 0.00012 2.09265 A57 2.09082 0.00010 0.00000 0.00029 0.00029 2.09111 A58 2.09613 -0.00011 0.00000 -0.00034 -0.00034 2.09579 A59 2.09622 0.00002 0.00000 0.00005 0.00005 2.09627 A60 2.08943 0.00015 0.00000 0.00045 0.00045 2.08988 A61 2.09234 0.00005 0.00000 0.00016 0.00016 2.09250 A62 2.10142 -0.00020 0.00000 -0.00061 -0.00061 2.10080 A63 2.10603 0.00002 0.00000 0.00006 0.00006 2.10610 A64 2.08443 -0.00007 0.00000 -0.00022 -0.00022 2.08421 A65 2.09273 0.00005 0.00000 0.00016 0.00016 2.09288 A66 2.09897 -0.00005 0.00000 -0.00014 -0.00014 2.09883 A67 2.13933 -0.00008 0.00000 -0.00026 -0.00026 2.13908 A68 2.04440 0.00013 0.00000 0.00040 0.00040 2.04480 A69 2.09269 0.00014 0.00000 0.00043 0.00043 2.09313 A70 2.08770 -0.00009 0.00000 -0.00026 -0.00026 2.08744 A71 2.10277 -0.00006 0.00000 -0.00017 -0.00017 2.10260 A72 2.07107 -0.00003 0.00000 -0.00010 -0.00010 2.07097 A73 2.07511 0.00013 0.00000 0.00039 0.00039 2.07550 A74 2.13701 -0.00010 0.00000 -0.00030 -0.00030 2.13671 A75 2.06376 -0.00014 0.00000 -0.00042 -0.00042 2.06334 A76 2.09943 0.00008 0.00000 0.00023 0.00023 2.09966 A77 2.11999 0.00006 0.00000 0.00019 0.00019 2.12018 A78 2.08098 -0.00005 0.00000 -0.00016 -0.00016 2.08083 A79 2.11949 0.00005 0.00000 0.00015 0.00015 2.11964 A80 2.08271 0.00000 0.00000 0.00000 0.00000 2.08272 A81 2.08466 -0.00014 0.00000 -0.00041 -0.00041 2.08424 A82 2.05099 0.00012 0.00000 0.00037 0.00037 2.05136 A83 2.14751 0.00001 0.00000 0.00004 0.00004 2.14756 A84 3.13191 0.00067 0.00000 0.00206 0.00206 3.13396 A85 3.14726 -0.00028 0.00000 -0.00085 -0.00085 3.14641 D1 0.00011 0.00001 0.00000 0.00003 0.00003 0.00014 D2 3.13400 -0.00012 0.00000 -0.00035 -0.00036 3.13365 D3 0.01068 -0.00013 0.00000 -0.00038 -0.00038 0.01030 D4 -3.11611 0.00013 0.00000 0.00039 0.00039 -3.11572 D5 1.22010 -0.00022 0.00000 -0.00067 -0.00067 1.21943 D6 -0.90066 0.00012 0.00000 0.00036 0.00036 -0.90030 D7 -2.99358 -0.00022 0.00000 -0.00067 -0.00067 -2.99425 D8 0.00738 -0.00006 0.00000 -0.00019 -0.00019 0.00719 D9 3.08373 -0.00001 0.00000 -0.00004 -0.00004 3.08369 D10 -0.00978 0.00011 0.00000 0.00034 0.00034 -0.00944 D11 3.13690 0.00004 0.00000 0.00011 0.00011 3.13701 D12 -3.07881 0.00008 0.00000 0.00025 0.00025 -3.07856 D13 0.06787 0.00001 0.00000 0.00002 0.00002 0.06789 D14 -1.60323 -0.00010 0.00000 -0.00031 -0.00031 -1.60354 D15 2.53637 0.00001 0.00000 0.00002 0.00002 2.53639 D16 0.49001 0.00003 0.00000 0.00011 0.00011 0.49012 D17 1.45876 -0.00007 0.00000 -0.00021 -0.00021 1.45856 D18 -0.68482 0.00004 0.00000 0.00013 0.00013 -0.68469 D19 -2.73118 0.00007 0.00000 0.00021 0.00021 -2.73097 D20 -0.00288 -0.00001 0.00000 -0.00003 -0.00003 -0.00290 D21 3.13200 0.00001 0.00000 0.00004 0.00004 3.13204 D22 -0.00271 0.00007 0.00000 0.00022 0.00022 -0.00249 D23 -3.13748 0.00005 0.00000 0.00016 0.00016 -3.13732 D24 0.00736 -0.00011 0.00000 -0.00033 -0.00033 0.00703 D25 -3.13956 -0.00003 0.00000 -0.00009 -0.00009 -3.13965 D26 -0.01089 0.00010 0.00000 0.00032 0.00032 -0.01057 D27 3.13849 0.00023 0.00000 0.00070 0.00070 3.13919 D28 0.01965 -0.00021 0.00000 -0.00064 -0.00064 0.01902 D29 -3.12454 -0.00033 0.00000 -0.00101 -0.00101 -3.12554 D30 0.92840 0.00000 0.00000 -0.00001 -0.00001 0.92838 D31 3.05290 0.00005 0.00000 0.00017 0.00017 3.05307 D32 -1.11470 -0.00001 0.00000 -0.00002 -0.00002 -1.11472 D33 3.05702 0.00001 0.00000 0.00004 0.00004 3.05706 D34 -1.10166 0.00007 0.00000 0.00022 0.00022 -1.10144 D35 1.01392 0.00001 0.00000 0.00004 0.00004 1.01396 D36 -1.12908 -0.00006 0.00000 -0.00019 -0.00019 -1.12927 D37 0.99543 0.00000 0.00000 -0.00001 -0.00001 0.99542 D38 3.11101 -0.00006 0.00000 -0.00019 -0.00019 3.11082 D39 -1.02541 -0.00009 0.00000 -0.00029 -0.00029 -1.02569 D40 1.10854 -0.00038 0.00000 -0.00117 -0.00117 1.10738 D41 -3.11394 -0.00020 0.00000 -0.00061 -0.00061 -3.11455 D42 3.13953 0.00006 0.00000 0.00020 0.00020 3.13973 D43 -1.00971 -0.00022 0.00000 -0.00068 -0.00068 -1.01039 D44 1.05099 -0.00004 0.00000 -0.00012 -0.00012 1.05087 D45 1.03275 0.00019 0.00000 0.00059 0.00059 1.03334 D46 -3.11649 -0.00009 0.00000 -0.00029 -0.00029 -3.11677 D47 -1.05578 0.00009 0.00000 0.00027 0.00027 -1.05551 D48 -0.02588 0.00009 0.00000 0.00026 0.00026 -0.02561 D49 -3.13339 0.00006 0.00000 0.00020 0.00020 -3.13319 D50 2.04849 0.00002 0.00000 0.00007 0.00007 2.04855 D51 -1.05903 0.00000 0.00000 0.00000 0.00000 -1.05902 D52 -2.12092 -0.00035 0.00000 -0.00106 -0.00106 -2.12198 D53 1.05476 -0.00037 0.00000 -0.00113 -0.00113 1.05363 D54 1.00235 0.00007 0.00000 0.00020 0.00020 1.00255 D55 3.09957 0.00010 0.00000 0.00030 0.00030 3.09987 D56 -1.08991 0.00004 0.00000 0.00012 0.00012 -1.08979 D57 -1.13490 -0.00008 0.00000 -0.00025 -0.00025 -1.13515 D58 0.96232 -0.00005 0.00000 -0.00015 -0.00015 0.96216 D59 3.05603 -0.00011 0.00000 -0.00033 -0.00033 3.05569 D60 3.07969 0.00001 0.00000 0.00003 0.00003 3.07972 D61 -1.10628 0.00004 0.00000 0.00013 0.00013 -1.10615 D62 0.98743 -0.00002 0.00000 -0.00005 -0.00005 0.98738 D63 2.36588 -0.00011 0.00000 -0.00034 -0.00034 2.36555 D64 -0.78418 -0.00024 0.00000 -0.00075 -0.00075 -0.78493 D65 -1.77085 0.00015 0.00000 0.00045 0.00045 -1.77040 D66 1.36227 0.00002 0.00000 0.00005 0.00005 1.36231 D67 0.30722 -0.00003 0.00000 -0.00009 -0.00009 0.30713 D68 -2.84284 -0.00016 0.00000 -0.00050 -0.00050 -2.84334 D69 -0.01917 0.00021 0.00000 0.00065 0.00065 -0.01853 D70 3.12524 0.00034 0.00000 0.00105 0.00105 3.12629 D71 3.10621 -0.00007 0.00000 -0.00021 -0.00021 3.10600 D72 -0.03256 0.00006 0.00000 0.00019 0.00019 -0.03237 D73 2.83043 0.00014 0.00000 0.00043 0.00043 2.83086 D74 -0.29988 -0.00007 0.00000 -0.00021 -0.00021 -0.30008 D75 -0.31411 0.00000 0.00000 0.00000 0.00000 -0.31411 D76 2.83877 -0.00021 0.00000 -0.00063 -0.00063 2.83814 D77 3.14154 -0.00021 0.00000 -0.00064 -0.00064 3.14090 D78 -0.02308 -0.00013 0.00000 -0.00040 -0.00040 -0.02348 D79 -0.01126 0.00000 0.00000 -0.00001 -0.00001 -0.01127 D80 3.10731 0.00008 0.00000 0.00023 0.00023 3.10754 D81 3.13515 0.00029 0.00000 0.00090 0.00090 3.13605 D82 -0.00527 0.00011 0.00000 0.00033 0.00033 -0.00494 D83 0.00462 0.00009 0.00000 0.00027 0.00027 0.00490 D84 -3.13580 -0.00010 0.00000 -0.00030 -0.00030 -3.13609 D85 0.00981 -0.00008 0.00000 -0.00024 -0.00024 0.00957 D86 3.13741 0.00005 0.00000 0.00015 0.00015 3.13756 D87 -3.10905 -0.00016 0.00000 -0.00048 -0.00048 -3.10953 D88 0.01855 -0.00003 0.00000 -0.00009 -0.00009 0.01846 D89 3.13340 0.00016 0.00000 0.00048 0.00048 3.13388 D90 -0.00169 0.00008 0.00000 0.00024 0.00024 -0.00145 D91 0.00572 0.00003 0.00000 0.00010 0.00010 0.00582 D92 -3.12937 -0.00005 0.00000 -0.00014 -0.00014 -3.12951 D93 -3.13991 -0.00008 0.00000 -0.00023 -0.00023 -3.14015 D94 0.00269 -0.00004 0.00000 -0.00012 -0.00012 0.00257 D95 -0.00484 0.00000 0.00000 0.00001 0.00001 -0.00483 D96 3.13777 0.00004 0.00000 0.00012 0.00012 3.13788 D97 0.00333 -0.00009 0.00000 -0.00026 -0.00026 0.00306 D98 -3.13944 0.00010 0.00000 0.00031 0.00031 -3.13914 D99 -3.13928 -0.00012 0.00000 -0.00038 -0.00038 -3.13966 D100 0.00113 0.00006 0.00000 0.00020 0.00020 0.00133 D101 -3.10973 0.00004 0.00000 0.00012 0.00012 -3.10961 D102 0.02624 -0.00006 0.00000 -0.00019 -0.00019 0.02605 D103 -0.00041 0.00005 0.00000 0.00017 0.00017 -0.00024 D104 3.13556 -0.00005 0.00000 -0.00014 -0.00014 3.13542 D105 -0.02775 0.00004 0.00000 0.00013 0.00013 -0.02762 D106 3.10580 0.00001 0.00000 0.00003 0.00003 3.10583 D107 -3.13627 0.00003 0.00000 0.00008 0.00008 -3.13619 D108 -0.00271 -0.00001 0.00000 -0.00002 -0.00002 -0.00274 D109 -3.13907 -0.00011 0.00000 -0.00034 -0.00034 -3.13940 D110 0.00316 -0.00006 0.00000 -0.00017 -0.00017 0.00299 D111 0.00820 -0.00001 0.00000 -0.00002 -0.00002 0.00817 D112 -3.13276 0.00004 0.00000 0.00014 0.00014 -3.13262 D113 3.13947 0.00006 0.00000 0.00019 0.00019 3.13966 D114 0.00016 -0.00001 0.00000 -0.00002 -0.00002 0.00014 D115 -0.00276 0.00001 0.00000 0.00003 0.00003 -0.00273 D116 3.14112 -0.00006 0.00000 -0.00019 -0.00019 3.14093 D117 -0.00034 0.00004 0.00000 0.00011 0.00011 -0.00023 D118 -3.13977 -0.00004 0.00000 -0.00012 -0.00012 -3.13989 D119 3.13894 0.00011 0.00000 0.00033 0.00033 3.13927 D120 -0.00049 0.00003 0.00000 0.00010 0.00010 -0.00039 D121 3.13682 -0.00007 0.00000 -0.00022 -0.00022 3.13660 D122 0.00312 -0.00004 0.00000 -0.00012 -0.00012 0.00300 D123 -0.00689 0.00000 0.00000 0.00001 0.00001 -0.00688 D124 -3.14059 0.00004 0.00000 0.00011 0.00011 -3.14048 Item Value Threshold Converged? Maximum Force 0.016337 0.000002 NO RMS Force 0.001033 0.000001 NO Maximum Displacement 0.037116 0.000006 NO RMS Displacement 0.005097 0.000004 NO Predicted change in Energy=-9.713101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001112 7.908070 6.651711 2 9 0 -2.015285 10.829132 2.863437 3 9 0 2.363151 9.490654 -0.035893 4 8 0 1.068456 8.377119 4.434021 5 7 0 1.134129 11.126430 5.108280 6 7 0 2.143349 10.847082 5.962878 7 7 0 2.756795 12.473560 4.513628 8 7 0 -0.518098 7.339610 6.468665 9 7 0 3.818277 4.377142 12.024458 10 6 0 3.087964 11.680024 5.566739 11 6 0 1.521682 12.090214 4.251553 12 6 0 -0.098768 10.372655 5.147575 13 6 0 -0.068408 9.158038 4.180158 14 6 0 -1.368524 8.303863 4.353212 15 6 0 -1.370224 7.094850 3.407072 16 6 0 -1.502747 7.838226 5.779097 17 6 0 -2.220141 7.218919 8.018672 18 6 0 -0.899835 6.993140 7.748344 19 6 0 3.014127 4.824959 11.287220 20 6 0 0.103253 6.430590 8.671897 21 6 0 -0.118362 6.407514 10.053779 22 6 0 0.829347 5.876267 10.913824 23 6 0 2.025877 5.367569 10.397379 24 6 0 2.262492 5.394023 9.019626 25 6 0 1.304570 5.920895 8.167360 26 6 0 0.047326 9.658172 2.742811 27 6 0 1.162850 9.333036 1.974130 28 6 0 1.278970 9.822044 0.682940 29 6 0 0.319033 10.639406 0.109152 30 6 0 -0.799102 10.971616 0.865804 31 6 0 -0.913962 10.478799 2.154150 32 1 0 4.049210 11.721592 6.058380 33 1 0 0.878780 12.474268 3.472545 34 1 0 0.930514 7.949591 5.296965 35 1 0 -2.224472 8.941627 4.119767 36 1 0 -2.767351 7.007679 8.925139 37 1 0 -1.028850 6.826108 10.468759 38 1 0 0.654182 5.864319 11.983458 39 1 0 3.192295 5.002063 8.623563 40 1 0 1.484068 5.940700 7.098972 41 1 0 1.935839 8.703534 2.393809 42 1 0 0.445117 11.002879 -0.903404 43 1 0 -1.582481 11.605889 0.468365 44 1 0 -0.930832 11.035176 4.905845 45 1 0 -0.212846 10.024615 6.174749 46 1 0 -0.486102 6.479490 3.585054 47 1 0 -2.262501 6.485306 3.568471 48 1 0 -1.361014 7.424555 2.365841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.884207 0.000000 3 F 8.718024 5.419257 0.000000 4 O 4.658277 4.241293 4.785011 0.000000 5 N 5.462622 3.878983 5.536134 2.831545 0.000000 6 N 5.964710 5.186627 6.154143 3.097340 1.351628 7 N 7.653012 5.310369 5.454432 4.431439 2.191213 8 N 2.553823 5.236029 7.432217 2.780891 4.349770 9 N 9.372189 12.632613 13.180192 9.009775 10.029509 10 C 7.244422 5.837381 6.058728 4.033688 2.081856 11 C 6.611109 4.003415 5.084091 3.745101 1.346499 12 C 4.093923 3.016404 5.805800 2.419449 1.445598 13 C 4.033826 2.883858 4.878339 1.402405 2.486377 14 C 2.846944 3.002452 5.882017 2.439420 3.847114 15 C 3.721398 3.828382 5.615334 2.940408 5.041778 16 C 1.735347 4.208240 7.175639 2.951393 4.267950 17 C 1.718554 6.296987 9.541664 5.000602 5.915247 18 C 2.540682 6.310419 8.802216 4.095645 5.309523 19 C 8.196135 11.502400 12.263987 7.960516 9.023427 20 C 3.987629 7.587726 9.502460 4.762372 5.984395 21 C 4.704889 8.651592 10.838134 6.072031 6.949450 22 C 6.079987 9.870741 11.632397 6.949768 7.833354 23 C 6.764229 10.144946 11.223491 6.748013 7.869832 24 C 6.295473 9.259505 9.939564 5.599317 7.030812 25 C 4.978449 7.952599 9.008725 4.475109 6.040249 26 C 5.256932 2.374881 3.621092 2.354569 2.988706 27 C 6.422528 3.623495 2.346436 2.640786 3.611092 28 C 7.590034 4.076875 1.342382 4.025262 4.615846 29 C 7.828706 3.615402 2.349273 4.938023 5.088502 30 C 6.907306 2.343063 3.606403 4.790758 4.664756 31 C 5.585060 1.356000 4.063519 3.680333 3.652531 32 H 8.037539 6.912470 6.705226 4.765389 3.123237 33 H 6.783129 3.384243 4.838848 4.212724 2.134831 34 H 4.158695 4.784512 5.732949 0.972872 3.188945 35 H 2.842912 2.277015 6.214276 3.355711 4.126829 36 H 2.456384 7.205091 10.620137 6.062914 6.837694 37 H 4.430611 8.650906 11.355756 6.574373 7.204580 38 H 6.779795 10.721483 12.670267 7.967420 8.671115 39 H 7.119787 9.708382 9.788826 5.783939 7.355347 40 H 4.918072 7.354046 8.017560 3.634671 5.565708 41 H 6.567798 4.511108 2.589519 2.240840 3.725791 42 H 8.861947 4.502540 2.591959 5.980909 6.052301 43 H 7.343034 2.554807 4.505164 5.760108 5.398023 44 H 4.136775 2.321621 6.136501 3.359321 2.076865 45 H 3.532943 3.854974 6.744846 2.717740 2.041003 46 H 4.215507 4.666746 5.504235 2.595842 5.151642 47 H 3.475078 4.407609 6.589402 3.927265 5.953834 48 H 4.614367 3.502402 4.889427 3.329726 5.239331 6 7 8 9 10 6 N 0.000000 7 N 2.263200 0.000000 8 N 4.431870 6.395665 0.000000 9 N 9.022652 11.094651 7.645076 0.000000 10 C 1.320233 1.359565 5.714572 9.775866 0.000000 11 C 2.204650 1.319523 5.625346 11.188560 2.085955 12 C 2.432465 3.601379 3.334737 9.928793 3.469895 13 C 3.304970 4.368713 2.957392 9.974785 4.271499 14 C 4.625175 5.867740 2.475510 10.058332 5.721136 15 C 5.740783 6.869299 3.187378 10.419492 6.750068 16 C 4.730857 6.421171 1.301405 8.904882 5.989919 17 C 6.035718 8.041547 2.305220 7.783604 7.354550 18 C 5.225105 7.339573 1.379618 6.883979 6.529075 19 C 8.085347 10.220023 6.482172 1.179286 8.928676 20 C 5.568319 7.800639 2.463053 5.409039 6.790218 21 C 6.446749 8.703833 3.725807 4.848001 7.629771 22 C 7.137749 9.391583 4.869951 3.523433 8.208304 23 C 7.050082 9.254614 5.078932 2.615536 8.019364 24 C 6.252500 8.406438 4.245514 3.533204 7.219254 25 C 5.461740 7.641736 2.867130 4.855831 6.565918 26 C 4.021897 4.289921 4.424638 11.325119 4.616052 27 C 4.377651 4.341958 5.196169 11.516130 4.703324 28 C 5.447532 4.887605 6.547255 12.834526 5.529561 29 C 6.134931 5.357818 7.213380 13.908097 6.207667 30 C 5.886738 5.311013 6.682999 13.759463 6.140840 31 C 4.897876 4.797985 5.350351 12.531850 5.394823 32 H 2.099094 2.149896 6.342743 9.465112 1.080478 33 H 3.232434 2.147276 6.106776 12.138340 3.145945 34 H 3.210898 4.941176 1.960468 8.146209 4.317812 35 H 5.109371 6.119043 3.315945 10.946847 6.149351 36 H 6.901520 8.936077 3.347176 7.739250 8.209407 37 H 6.821586 9.038164 4.065133 5.649094 8.033583 38 H 7.955685 10.193204 5.827835 3.496408 8.995554 39 H 6.507210 8.538413 4.886177 3.514038 7.345081 40 H 5.079167 7.140175 2.522480 5.670419 6.153052 41 H 4.168466 4.402352 4.948387 10.724301 4.500485 42 H 7.074892 6.070502 8.288228 14.913356 7.021817 43 H 6.681861 5.995525 7.438927 14.661727 6.914620 44 H 3.256269 3.977609 4.033604 10.842421 4.123509 45 H 2.504595 4.192305 2.718238 9.075406 3.742379 46 H 5.625293 6.878045 3.009326 9.704178 6.614119 47 H 6.646036 7.870568 3.490545 10.626567 7.720469 48 H 6.077247 6.860160 4.189378 11.375441 6.938888 11 12 13 14 15 11 C 0.000000 12 C 2.525614 0.000000 13 C 3.336336 1.553097 0.000000 14 C 4.764461 2.554054 1.565205 0.000000 15 C 5.833518 3.923003 2.559128 1.535219 0.000000 16 C 5.436908 2.965351 2.521080 1.505982 2.489312 17 C 7.205688 4.763346 4.808777 3.916369 4.690907 18 C 6.638634 4.338989 4.255586 3.669412 4.367866 19 C 10.223108 8.840944 8.876257 8.910155 9.299015 20 C 7.320022 5.291648 5.257772 4.932172 5.507337 21 C 8.285448 6.308214 6.485932 6.136408 6.798404 22 C 9.136647 7.370789 7.544418 7.332495 7.916715 23 C 9.122464 7.558137 7.576775 7.528328 7.961243 24 C 8.253623 6.734619 6.559067 6.589906 6.898565 25 C 7.310347 5.559372 5.316197 5.231796 5.585072 26 C 3.219450 2.512910 1.526268 2.536174 3.003550 27 C 3.594085 3.569767 2.532425 3.623132 3.671411 28 C 4.235388 4.704710 3.806161 4.773363 4.677254 29 C 4.550901 5.062748 4.349442 5.129782 5.127743 30 C 4.254480 4.379815 3.848106 4.427546 4.670496 31 C 3.595570 3.104255 2.562046 3.126156 3.637183 32 H 3.128722 4.455886 5.201375 6.628749 7.603055 33 H 1.080590 2.859739 3.520691 4.818531 5.830991 34 H 4.311279 2.636850 1.924955 2.510330 3.097689 35 H 4.895369 2.760950 2.167739 1.092651 2.155983 36 H 8.128368 5.719649 5.867128 4.953718 5.692858 37 H 8.536374 6.462047 6.775460 6.300718 7.075039 38 H 9.964772 8.223218 8.500719 8.262164 8.897574 39 H 8.493957 7.194223 6.902765 7.066742 7.239345 40 H 6.776853 5.094658 4.613125 4.610967 4.807200 41 H 3.884887 3.809043 2.722979 3.862358 3.813740 42 H 5.377255 6.107973 5.432287 6.181100 6.094945 43 H 4.917612 5.061351 4.696998 5.103057 5.387998 44 H 2.748823 1.090733 2.189531 2.820825 4.238580 45 H 3.312698 1.090519 2.179499 2.759453 4.193219 46 H 5.996303 4.212865 2.775471 2.167273 1.091796 47 H 6.797179 4.720889 3.511653 2.173054 1.092590 48 H 5.799502 4.245303 2.822683 2.173219 1.092223 16 17 18 19 20 16 C 0.000000 17 C 2.431849 0.000000 18 C 2.226119 1.366477 0.000000 19 C 7.734426 6.619064 5.704713 0.000000 20 C 3.595688 2.538962 1.474991 4.229793 0.000000 21 C 4.715545 3.036035 2.503734 3.719993 1.399730 22 C 5.971044 4.414068 3.775942 2.453149 2.420893 23 C 6.315367 5.207149 4.268449 1.436274 2.793525 24 C 5.536441 4.942281 3.764790 2.455763 2.420268 25 C 4.154634 3.759063 2.486902 3.722525 1.399110 26 C 3.864449 6.239076 5.749337 10.255183 6.750887 27 C 4.880332 7.242279 6.562875 10.511119 7.376111 28 C 6.135495 8.534225 7.916428 11.850417 8.758294 29 C 6.581320 8.983743 8.552085 12.884896 9.543653 30 C 5.869727 8.201561 7.950332 12.685741 9.075806 31 C 4.523222 6.835608 6.591284 11.437166 7.739752 32 H 6.781059 7.963765 7.050339 8.716404 7.098996 33 H 5.699539 7.608501 7.175563 11.141849 8.010041 34 H 2.483066 4.227079 3.205345 7.070214 3.792346 35 H 2.119376 4.262534 4.326411 9.785819 5.696095 36 H 3.490932 1.079696 2.207413 6.615828 2.938968 37 H 4.820984 2.752526 2.728589 4.584773 2.160279 38 H 6.858771 5.080964 4.650311 2.671022 3.404500 39 H 6.178853 5.880034 4.634212 2.675477 3.403704 40 H 3.776737 4.025028 2.685574 4.596453 2.149589 41 H 4.902326 7.149498 6.295835 9.762110 6.923801 42 H 7.646243 10.051139 9.630143 13.906035 10.616454 43 H 6.511952 8.755527 8.645320 13.570462 9.844966 44 H 3.363057 5.090759 4.941541 9.739171 6.037773 45 H 2.569180 3.911677 3.483963 7.974154 4.387788 46 H 2.773726 4.817740 4.215210 8.620466 5.121104 47 H 2.700831 4.510462 4.425618 9.496244 5.625366 48 H 3.441152 5.721440 5.419423 10.270869 6.549686 21 22 23 24 25 21 C 0.000000 22 C 1.385660 0.000000 23 C 2.407760 1.398989 0.000000 24 C 2.786593 2.423726 1.398174 0.000000 25 C 2.412491 2.787632 2.408202 1.386205 0.000000 26 C 8.002780 9.037689 8.995352 7.904956 6.706238 27 C 8.687975 9.590547 9.349913 8.146413 7.072403 28 C 10.070957 10.974621 10.713102 9.490786 8.440152 29 C 10.816461 11.819004 11.685598 10.520818 9.389907 30 C 10.281698 11.383195 11.412132 10.342519 9.124030 31 C 8.922583 10.047602 10.134996 9.114799 7.864799 32 H 7.846738 8.252919 7.955777 7.211065 6.754919 33 H 9.006245 9.945286 9.988710 9.100255 8.072750 34 H 5.109347 5.988156 5.820728 4.707790 3.534783 35 H 6.787482 8.054902 8.381394 7.531729 6.161328 36 H 2.941287 4.262769 5.275650 5.283193 4.282040 37 H 1.084627 2.133817 3.385821 3.870889 3.400102 38 H 2.148382 1.083947 2.154983 3.404723 3.871538 39 H 3.870563 3.404857 2.154193 1.083989 2.148460 40 H 3.393609 3.871163 3.391389 2.143294 1.083542 41 H 8.256305 9.044800 8.671441 7.413569 6.440144 42 H 11.895156 12.887073 12.726477 11.542471 10.432831 43 H 11.002132 12.155373 12.268749 11.247006 9.996436 44 H 6.969691 8.112237 8.427387 7.677442 6.464547 45 H 5.304641 6.383869 6.673122 5.971851 4.807657 46 H 6.479569 7.470285 7.345351 6.186079 4.951369 47 H 6.831003 7.992788 8.140854 7.168092 5.847421 48 H 7.853849 8.958955 8.955882 7.843832 6.559264 26 27 28 29 30 26 C 0.000000 27 C 1.393190 0.000000 28 C 2.405591 1.385563 0.000000 29 C 2.823616 2.428327 1.385204 0.000000 30 C 2.442279 2.786142 2.381876 1.390364 0.000000 31 C 1.394283 2.378724 2.721164 2.393343 1.384159 32 H 5.591581 5.542326 6.338602 7.104834 7.143629 33 H 3.025595 3.491888 3.869928 3.872009 3.445047 34 H 3.197339 3.606817 4.991666 5.875578 5.635547 35 H 2.751456 4.028760 4.986082 5.043502 4.091554 36 H 7.291687 8.316868 9.603500 10.021818 9.194546 37 H 8.298736 9.123977 10.491135 11.121128 10.462063 38 H 10.007555 10.605535 11.989815 12.802848 12.320663 39 H 8.133476 8.190905 9.484014 10.608038 10.571170 40 H 5.904233 6.154277 7.501491 8.502513 8.329187 41 H 2.144672 1.081626 2.147002 3.403134 3.867673 42 H 3.906579 3.403486 2.146198 1.083180 2.163135 43 H 3.409248 3.869112 3.378763 2.163072 1.083486 44 H 2.744385 3.984437 4.918114 4.972631 4.042688 45 H 3.461238 4.473927 5.694429 6.119832 5.424519 46 H 3.331357 3.668357 4.765544 5.480423 5.260369 47 H 4.010498 4.731228 5.657042 5.990639 5.438099 48 H 2.667316 3.188358 3.943302 4.272058 3.891979 31 32 33 34 35 31 C 0.000000 32 H 6.435885 0.000000 33 H 2.988978 4.159891 0.000000 34 H 4.435795 4.953182 4.878924 0.000000 35 H 2.818508 7.130603 4.746433 3.510537 0.000000 36 H 7.831348 8.769537 8.538657 5.265459 5.208308 37 H 9.082294 8.318888 9.191724 5.643472 6.798134 38 H 10.971226 8.996688 10.778568 7.009558 8.921553 39 H 9.418561 7.243379 9.365853 4.986965 8.071288 40 H 7.127142 6.409485 7.496990 2.754867 5.624455 41 H 3.366061 5.196546 4.061956 3.163450 4.510410 42 H 3.386797 7.872260 4.637023 6.928402 6.050431 43 H 2.135209 7.935842 3.979571 6.557365 4.565433 44 H 2.807430 5.157550 2.720300 3.624697 2.583480 45 H 4.106466 4.588942 3.807146 2.526560 3.072857 46 H 4.269078 7.359757 6.149222 2.664327 3.061041 47 H 4.445993 8.570650 6.763470 3.914993 2.517715 48 H 3.094039 7.833894 5.633923 3.757426 2.474535 36 37 38 39 40 36 H 0.000000 37 H 2.331977 0.000000 38 H 4.729427 2.460071 0.000000 39 H 6.295301 4.954790 4.298184 0.000000 40 H 4.748462 4.295831 4.955072 2.474561 0.000000 41 H 8.225216 8.804482 10.082913 7.354549 5.475025 42 H 11.085208 12.204265 13.875147 11.589645 9.525917 43 H 9.698684 11.097778 13.060078 11.528931 9.244622 44 H 5.978985 6.976523 8.907449 8.198784 6.049400 45 H 4.815812 5.416164 7.197284 6.543524 4.517972 46 H 5.830917 6.913762 8.497757 6.410925 4.064417 47 H 5.405704 7.017978 8.927747 7.583453 5.176661 48 H 6.721306 8.131774 9.949568 8.109264 5.718291 41 42 43 44 45 41 H 0.000000 42 H 4.287290 0.000000 43 H 4.950714 2.521215 0.000000 44 H 4.468185 5.970063 4.521237 0.000000 45 H 4.545064 7.175665 6.077758 1.773938 0.000000 46 H 3.497317 6.440068 6.098833 4.764090 4.398762 47 H 4.891464 6.909221 6.024405 4.925772 4.849792 48 H 3.536355 5.172473 4.597066 4.435455 4.752514 46 47 48 46 H 0.000000 47 H 1.776487 0.000000 48 H 1.773443 1.772339 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323397 0.0733569 0.0655863 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.4831613505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.4406974900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.001333 0.001120 -0.001606 Rot= 1.000000 -0.000052 -0.000031 0.000038 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1653 1460. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2799 2679. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98624984 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017683 -0.000143379 -0.000072867 2 9 -0.000047014 0.000113187 -0.000004284 3 9 -0.000016766 0.000059848 0.000084883 4 8 -0.000092600 -0.000079096 0.000472836 5 7 0.000168109 0.000404303 -0.000575338 6 7 0.000451814 0.000394238 -0.000059157 7 7 -0.000274122 -0.000420632 0.000026694 8 7 0.000395913 -0.000044731 0.000519082 9 7 -0.030696151 0.017245777 -0.028452601 10 6 -0.000198812 -0.000152570 0.000116284 11 6 -0.000240463 -0.000222602 0.000365623 12 6 0.000157895 -0.000030809 0.000154901 13 6 -0.000027545 -0.000734705 -0.000670207 14 6 0.000207447 0.000524554 0.000107601 15 6 -0.000020336 -0.000096940 0.000155709 16 6 -0.000556463 0.000110416 -0.000325935 17 6 0.000719091 0.000024841 0.000204267 18 6 -0.000373428 -0.000138263 0.000008893 19 6 0.029995501 -0.017119692 0.028042959 20 6 -0.000088180 0.000258830 -0.000050207 21 6 0.000032989 -0.000135387 0.000228191 22 6 -0.000423528 0.000332629 0.000136455 23 6 0.000842784 -0.000335793 0.000731923 24 6 0.000122157 -0.000176890 -0.000560387 25 6 0.000285762 0.000105604 -0.000051349 26 6 0.000099872 0.000246393 0.000415681 27 6 0.000156678 -0.000162979 -0.000177653 28 6 0.000090255 -0.000041988 -0.000071645 29 6 -0.000062856 -0.000077903 -0.000051598 30 6 -0.000066532 -0.000092769 -0.000014811 31 6 -0.000251138 0.000079487 -0.000237112 32 1 0.000001513 -0.000057810 0.000100156 33 1 0.000021415 0.000061353 0.000007842 34 1 0.000067287 0.000278791 -0.000269997 35 1 0.000008727 -0.000038938 -0.000019879 36 1 -0.000109758 -0.000013216 -0.000094468 37 1 -0.000020406 -0.000067292 -0.000009528 38 1 -0.000075712 0.000019430 -0.000019517 39 1 -0.000038997 -0.000007796 -0.000092851 40 1 -0.000043815 -0.000066734 -0.000010475 41 1 0.000050753 0.000065305 0.000003613 42 1 0.000036778 0.000097703 0.000046953 43 1 0.000007929 0.000013809 0.000022508 44 1 -0.000043212 -0.000079802 0.000005169 45 1 -0.000070908 0.000097252 0.000018022 46 1 0.000001631 -0.000011914 -0.000021191 47 1 -0.000025598 0.000030348 -0.000035737 48 1 -0.000040278 -0.000013467 -0.000027449 ------------------------------------------------------------------- Cartesian Forces: Max 0.030696151 RMS 0.005294261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045267729 RMS 0.002811151 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 173 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00320872 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000224 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 3.27933 -0.00010 0.00000 -0.00011 -0.00011 3.27922 R2 3.24760 0.00012 0.00000 0.00014 0.00014 3.24773 R3 2.56247 0.00006 0.00000 0.00007 0.00007 2.56254 R4 2.53673 -0.00007 0.00000 -0.00008 -0.00008 2.53665 R5 2.65016 -0.00009 0.00000 -0.00010 -0.00010 2.65006 R6 1.83846 -0.00037 0.00000 -0.00041 -0.00041 1.83805 R7 2.55421 0.00018 0.00000 0.00020 0.00020 2.55440 R8 2.54451 -0.00062 0.00000 -0.00068 -0.00068 2.54383 R9 2.73179 -0.00006 0.00000 -0.00006 -0.00006 2.73172 R10 2.49488 -0.00058 0.00000 -0.00064 -0.00064 2.49424 R11 2.56920 -0.00008 0.00000 -0.00009 -0.00009 2.56911 R12 2.49354 -0.00017 0.00000 -0.00019 -0.00019 2.49335 R13 2.45930 0.00058 0.00000 0.00064 0.00064 2.45994 R14 2.60710 -0.00004 0.00000 -0.00005 -0.00005 2.60705 R15 2.22853 -0.04527 0.00000 -0.05000 -0.05000 2.17853 R16 2.04181 0.00004 0.00000 0.00005 0.00005 2.04186 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93493 0.00009 0.00000 0.00010 0.00010 2.93503 R19 2.06119 -0.00002 0.00000 -0.00002 -0.00002 2.06117 R20 2.06078 -0.00001 0.00000 -0.00001 -0.00001 2.06078 R21 2.95781 -0.00017 0.00000 -0.00019 -0.00019 2.95762 R22 2.88423 0.00008 0.00000 0.00009 0.00009 2.88432 R23 2.90114 0.00003 0.00000 0.00003 0.00003 2.90118 R24 2.84589 0.00018 0.00000 0.00020 0.00020 2.84609 R25 2.06481 -0.00003 0.00000 -0.00003 -0.00003 2.06478 R26 2.06319 0.00001 0.00000 0.00001 0.00001 2.06320 R27 2.06470 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06400 0.00002 0.00000 0.00002 0.00002 2.06403 R29 2.58227 -0.00046 0.00000 -0.00050 -0.00050 2.58176 R30 2.04033 -0.00002 0.00000 -0.00002 -0.00002 2.04031 R31 2.78733 -0.00016 0.00000 -0.00018 -0.00018 2.78715 R32 2.71416 -0.00078 0.00000 -0.00087 -0.00087 2.71330 R33 2.64511 0.00013 0.00000 0.00014 0.00014 2.64525 R34 2.64393 0.00019 0.00000 0.00021 0.00021 2.64414 R35 2.61852 -0.00020 0.00000 -0.00023 -0.00023 2.61829 R36 2.04965 -0.00001 0.00000 -0.00001 -0.00001 2.04964 R37 2.64371 0.00048 0.00000 0.00053 0.00053 2.64424 R38 2.04836 -0.00001 0.00000 -0.00001 -0.00001 2.04836 R39 2.64217 0.00058 0.00000 0.00064 0.00064 2.64281 R40 2.61955 -0.00010 0.00000 -0.00011 -0.00011 2.61944 R41 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R42 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R43 2.63275 0.00028 0.00000 0.00031 0.00031 2.63306 R44 2.63481 0.00039 0.00000 0.00043 0.00043 2.63524 R45 2.61833 0.00000 0.00000 0.00001 0.00001 2.61834 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61766 0.00005 0.00000 0.00006 0.00006 2.61772 R48 2.62741 0.00003 0.00000 0.00003 0.00003 2.62744 R49 2.04691 -0.00001 0.00000 -0.00001 -0.00001 2.04691 R50 2.61568 -0.00004 0.00000 -0.00004 -0.00004 2.61564 R51 2.04749 -0.00001 0.00000 -0.00001 -0.00001 2.04749 A1 1.56225 0.00005 0.00000 0.00005 0.00005 1.56231 A2 1.86537 -0.00008 0.00000 -0.00009 -0.00009 1.86528 A3 1.91274 0.00007 0.00000 0.00008 0.00008 1.91281 A4 2.10814 -0.00006 0.00000 -0.00006 -0.00006 2.10807 A5 2.26009 -0.00001 0.00000 -0.00001 -0.00001 2.26008 A6 1.78660 0.00005 0.00000 0.00006 0.00006 1.78665 A7 1.78470 0.00021 0.00000 0.00023 0.00023 1.78494 A8 1.95881 0.00000 0.00000 0.00000 0.00000 1.95881 A9 2.01128 -0.00018 0.00000 -0.00020 -0.00020 2.01108 A10 2.12266 -0.00002 0.00000 -0.00002 -0.00002 2.12265 A11 2.14922 0.00020 0.00000 0.00022 0.00022 2.14944 A12 1.92942 -0.00015 0.00000 -0.00017 -0.00017 1.92925 A13 2.14342 0.00013 0.00000 0.00014 0.00014 2.14356 A14 2.21033 0.00002 0.00000 0.00002 0.00002 2.21036 A15 1.95431 -0.00001 0.00000 -0.00001 -0.00001 1.95430 A16 1.90483 0.00006 0.00000 0.00006 0.00006 1.90490 A17 1.85588 -0.00001 0.00000 -0.00001 -0.00001 1.85586 A18 1.93039 -0.00009 0.00000 -0.00010 -0.00010 1.93030 A19 1.91682 0.00010 0.00000 0.00011 0.00011 1.91693 A20 1.89949 -0.00004 0.00000 -0.00005 -0.00005 1.89944 A21 1.91620 -0.00006 0.00000 -0.00007 -0.00007 1.91613 A22 1.92779 0.00017 0.00000 0.00018 0.00018 1.92797 A23 1.86656 0.00003 0.00000 0.00003 0.00003 1.86659 A24 1.91951 -0.00024 0.00000 -0.00026 -0.00026 1.91924 A25 1.90903 -0.00003 0.00000 -0.00003 -0.00003 1.90900 A26 1.92403 0.00014 0.00000 0.00015 0.00015 1.92418 A27 1.94180 0.00015 0.00000 0.00016 0.00016 1.94196 A28 1.92565 0.00023 0.00000 0.00025 0.00025 1.92590 A29 1.88445 -0.00014 0.00000 -0.00015 -0.00015 1.88430 A30 1.91763 -0.00033 0.00000 -0.00036 -0.00036 1.91727 A31 1.90406 0.00002 0.00000 0.00002 0.00002 1.90408 A32 1.88908 0.00007 0.00000 0.00008 0.00008 1.88916 A33 1.92037 0.00004 0.00000 0.00005 0.00005 1.92042 A34 1.92753 -0.00002 0.00000 -0.00002 -0.00002 1.92751 A35 1.92814 0.00002 0.00000 0.00002 0.00002 1.92816 A36 1.89949 0.00001 0.00000 0.00001 0.00001 1.89949 A37 1.89517 -0.00001 0.00000 -0.00002 -0.00002 1.89516 A38 1.89243 -0.00004 0.00000 -0.00004 -0.00004 1.89239 A39 1.98478 -0.00021 0.00000 -0.00024 -0.00024 1.98455 A40 2.14196 0.00011 0.00000 0.00012 0.00012 2.14209 A41 2.15641 0.00010 0.00000 0.00011 0.00011 2.15652 A42 1.92621 0.00010 0.00000 0.00011 0.00011 1.92632 A43 2.11289 -0.00018 0.00000 -0.00020 -0.00020 2.11270 A44 2.24395 0.00008 0.00000 0.00009 0.00009 2.24404 A45 1.99254 0.00007 0.00000 0.00008 0.00008 1.99262 A46 2.08104 0.00009 0.00000 0.00009 0.00009 2.08114 A47 2.20960 -0.00016 0.00000 -0.00017 -0.00017 2.20943 A48 2.11387 -0.00004 0.00000 -0.00004 -0.00004 2.11383 A49 2.09101 -0.00011 0.00000 -0.00012 -0.00012 2.09089 A50 2.07825 0.00015 0.00000 0.00017 0.00017 2.07842 A51 2.10691 0.00002 0.00000 0.00003 0.00003 2.10693 A52 2.09933 -0.00001 0.00000 -0.00001 -0.00001 2.09932 A53 2.07673 -0.00001 0.00000 -0.00001 -0.00001 2.07672 A54 2.08891 -0.00006 0.00000 -0.00007 -0.00007 2.08884 A55 2.10155 -0.00005 0.00000 -0.00006 -0.00006 2.10149 A56 2.09265 0.00011 0.00000 0.00012 0.00012 2.09277 A57 2.09111 0.00006 0.00000 0.00007 0.00007 2.09118 A58 2.09579 -0.00007 0.00000 -0.00008 -0.00008 2.09571 A59 2.09627 0.00001 0.00000 0.00001 0.00001 2.09628 A60 2.08988 -0.00012 0.00000 -0.00013 -0.00013 2.08975 A61 2.09250 0.00016 0.00000 0.00017 0.00017 2.09267 A62 2.10080 -0.00004 0.00000 -0.00004 -0.00004 2.10076 A63 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A64 2.08421 -0.00001 0.00000 -0.00001 -0.00001 2.08419 A65 2.09288 0.00001 0.00000 0.00001 0.00001 2.09290 A66 2.09883 -0.00006 0.00000 -0.00006 -0.00006 2.09877 A67 2.13908 0.00015 0.00000 0.00016 0.00016 2.13924 A68 2.04480 -0.00009 0.00000 -0.00010 -0.00010 2.04470 A69 2.09313 0.00001 0.00000 0.00001 0.00001 2.09314 A70 2.08744 0.00002 0.00000 0.00003 0.00003 2.08747 A71 2.10260 -0.00003 0.00000 -0.00004 -0.00004 2.10257 A72 2.07097 -0.00004 0.00000 -0.00005 -0.00005 2.07092 A73 2.07550 0.00003 0.00000 0.00003 0.00003 2.07554 A74 2.13671 0.00001 0.00000 0.00001 0.00001 2.13672 A75 2.06334 0.00005 0.00000 0.00006 0.00006 2.06340 A76 2.09966 -0.00001 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-0.00006 -3.11683 D47 -1.05551 0.00008 0.00000 0.00009 0.00009 -1.05542 D48 -0.02561 0.00005 0.00000 0.00005 0.00005 -0.02556 D49 -3.13319 0.00003 0.00000 0.00004 0.00004 -3.13315 D50 2.04855 -0.00002 0.00000 -0.00003 -0.00003 2.04853 D51 -1.05902 -0.00004 0.00000 -0.00004 -0.00004 -1.05907 D52 -2.12198 -0.00025 0.00000 -0.00027 -0.00027 -2.12225 D53 1.05363 -0.00026 0.00000 -0.00029 -0.00029 1.05334 D54 1.00255 0.00008 0.00000 0.00009 0.00009 1.00264 D55 3.09987 0.00010 0.00000 0.00011 0.00011 3.09998 D56 -1.08979 0.00006 0.00000 0.00006 0.00006 -1.08973 D57 -1.13515 -0.00009 0.00000 -0.00010 -0.00010 -1.13525 D58 0.96216 -0.00006 0.00000 -0.00007 -0.00007 0.96209 D59 3.05569 -0.00011 0.00000 -0.00012 -0.00012 3.05557 D60 3.07972 0.00001 0.00000 0.00001 0.00001 3.07973 D61 -1.10615 0.00003 0.00000 0.00004 0.00004 -1.10612 D62 0.98738 -0.00001 0.00000 -0.00001 -0.00001 0.98737 D63 2.36555 -0.00003 0.00000 -0.00004 -0.00004 2.36551 D64 -0.78493 -0.00017 0.00000 -0.00019 -0.00019 -0.78511 D65 -1.77040 0.00009 0.00000 0.00009 0.00009 -1.77030 D66 1.36231 -0.00005 0.00000 -0.00005 -0.00005 1.36226 D67 0.30713 -0.00004 0.00000 -0.00004 -0.00004 0.30709 D68 -2.84334 -0.00017 0.00000 -0.00019 -0.00019 -2.84354 D69 -0.01853 0.00019 0.00000 0.00021 0.00021 -0.01832 D70 3.12629 0.00032 0.00000 0.00035 0.00035 3.12664 D71 3.10600 -0.00006 0.00000 -0.00007 -0.00007 3.10593 D72 -0.03237 0.00006 0.00000 0.00007 0.00007 -0.03230 D73 2.83086 0.00014 0.00000 0.00016 0.00016 2.83101 D74 -0.30008 -0.00006 0.00000 -0.00006 -0.00006 -0.30014 D75 -0.31411 0.00001 0.00000 0.00001 0.00001 -0.31410 D76 2.83814 -0.00019 0.00000 -0.00021 -0.00021 2.83792 D77 3.14090 -0.00020 0.00000 -0.00022 -0.00022 3.14068 D78 -0.02348 -0.00012 0.00000 -0.00014 -0.00014 -0.02361 D79 -0.01127 -0.00001 0.00000 -0.00001 -0.00001 -0.01128 D80 3.10754 0.00007 0.00000 0.00008 0.00008 3.10762 D81 3.13605 0.00027 0.00000 0.00030 0.00030 3.13635 D82 -0.00494 0.00010 0.00000 0.00011 0.00011 -0.00483 D83 0.00490 0.00008 0.00000 0.00009 0.00009 0.00498 D84 -3.13609 -0.00009 0.00000 -0.00010 -0.00010 -3.13619 D85 0.00957 -0.00007 0.00000 -0.00008 -0.00008 0.00949 D86 3.13756 0.00005 0.00000 0.00005 0.00005 3.13761 D87 -3.10953 -0.00015 0.00000 -0.00016 -0.00016 -3.10969 D88 0.01846 -0.00003 0.00000 -0.00003 -0.00003 0.01843 D89 3.13388 0.00015 0.00000 0.00016 0.00016 3.13404 D90 -0.00145 0.00007 0.00000 0.00008 0.00008 -0.00137 D91 0.00582 0.00003 0.00000 0.00003 0.00003 0.00586 D92 -3.12951 -0.00004 0.00000 -0.00005 -0.00005 -3.12956 D93 -3.14015 -0.00007 0.00000 -0.00008 -0.00008 -3.14023 D94 0.00257 -0.00004 0.00000 -0.00004 -0.00004 0.00253 D95 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D96 3.13788 0.00004 0.00000 0.00004 0.00004 3.13792 D97 0.00306 -0.00008 0.00000 -0.00009 -0.00009 0.00297 D98 -3.13914 0.00009 0.00000 0.00010 0.00010 -3.13903 D99 -3.13966 -0.00011 0.00000 -0.00013 -0.00013 -3.13978 D100 0.00133 0.00006 0.00000 0.00006 0.00006 0.00139 D101 -3.10961 0.00003 0.00000 0.00003 0.00003 -3.10958 D102 0.02605 -0.00006 0.00000 -0.00007 -0.00007 0.02598 D103 -0.00024 0.00005 0.00000 0.00005 0.00005 -0.00019 D104 3.13542 -0.00004 0.00000 -0.00005 -0.00005 3.13537 D105 -0.02762 0.00005 0.00000 0.00005 0.00005 -0.02757 D106 3.10583 0.00001 0.00000 0.00001 0.00001 3.10584 D107 -3.13619 0.00003 0.00000 0.00003 0.00003 -3.13615 D108 -0.00274 -0.00001 0.00000 -0.00001 -0.00001 -0.00274 D109 -3.13940 -0.00010 0.00000 -0.00011 -0.00011 -3.13951 D110 0.00299 -0.00005 0.00000 -0.00006 -0.00006 0.00293 D111 0.00817 -0.00001 0.00000 -0.00001 -0.00001 0.00817 D112 -3.13262 0.00004 0.00000 0.00004 0.00004 -3.13258 D113 3.13966 0.00006 0.00000 0.00006 0.00006 3.13973 D114 0.00014 -0.00001 0.00000 -0.00001 -0.00001 0.00013 D115 -0.00273 0.00001 0.00000 0.00001 0.00001 -0.00272 D116 3.14093 -0.00006 0.00000 -0.00006 -0.00006 3.14087 D117 -0.00023 0.00003 0.00000 0.00004 0.00004 -0.00019 D118 -3.13989 -0.00004 0.00000 -0.00004 -0.00004 -3.13993 D119 3.13927 0.00010 0.00000 0.00011 0.00011 3.13938 D120 -0.00039 0.00003 0.00000 0.00003 0.00003 -0.00036 D121 3.13660 -0.00007 0.00000 -0.00008 -0.00008 3.13652 D122 0.00300 -0.00004 0.00000 -0.00004 -0.00004 0.00296 D123 -0.00688 0.00000 0.00000 0.00000 0.00000 -0.00689 D124 -3.14048 0.00003 0.00000 0.00004 0.00004 -3.14044 Item Value Threshold Converged? Maximum Force 0.045268 0.000002 NO RMS Force 0.002811 0.000001 NO Maximum Displacement 0.034128 0.000006 NO RMS Displacement 0.003209 0.000004 NO Predicted change in Energy=-1.392168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999829 7.908177 6.653034 2 9 0 -2.015718 10.828654 2.862773 3 9 0 2.363569 9.490799 -0.035847 4 8 0 1.069293 8.377939 4.434362 5 7 0 1.133967 11.127384 5.107843 6 7 0 2.143387 10.848638 5.962567 7 7 0 2.755894 12.474464 4.512921 8 7 0 -0.516808 7.339690 6.469828 9 7 0 3.800217 4.384078 12.007693 10 6 0 3.087518 11.681514 5.566267 11 6 0 1.520958 12.090784 4.250998 12 6 0 -0.098607 10.373165 5.147485 13 6 0 -0.067879 9.158262 4.180353 14 6 0 -1.367708 8.303960 4.354035 15 6 0 -1.369622 7.094492 3.408448 16 6 0 -1.501717 7.838442 5.780090 17 6 0 -2.218540 7.219014 8.019898 18 6 0 -0.898550 6.993140 7.749457 19 6 0 3.013930 4.822478 11.287575 20 6 0 0.104281 6.430197 8.672899 21 6 0 -0.117511 6.406865 10.054825 22 6 0 0.829768 5.875043 10.914795 23 6 0 2.026318 5.365782 10.398189 24 6 0 2.263113 5.392512 9.020127 25 6 0 1.305462 5.920128 8.168114 26 6 0 0.047542 9.658118 2.742833 27 6 0 1.163300 9.333160 1.974116 28 6 0 1.279229 9.821896 0.682803 29 6 0 0.318950 10.638739 0.108774 30 6 0 -0.799369 10.970746 0.865273 31 6 0 -0.914165 10.478341 2.153760 32 1 0 4.048768 11.723504 6.057920 33 1 0 0.877939 12.474437 3.471886 34 1 0 0.931608 7.950849 5.297319 35 1 0 -2.223719 8.941594 4.120538 36 1 0 -2.765770 7.007710 8.926324 37 1 0 -1.027898 6.825678 10.469786 38 1 0 0.654381 5.862896 11.984386 39 1 0 3.192677 5.000199 8.623849 40 1 0 1.484875 5.940124 7.099715 41 1 0 1.936584 8.704117 2.393940 42 1 0 0.444942 11.002046 -0.903849 43 1 0 -1.582939 11.604635 0.467606 44 1 0 -0.930981 11.035224 4.905598 45 1 0 -0.212481 10.025470 6.174795 46 1 0 -0.485452 6.479202 3.586455 47 1 0 -2.261862 6.485030 3.570358 48 1 0 -1.360710 7.423693 2.367043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.885052 0.000000 3 F 8.718478 5.419410 0.000000 4 O 4.658427 4.241838 4.785016 0.000000 5 N 5.462525 3.879445 5.536053 2.831468 0.000000 6 N 5.964539 5.187222 6.154120 3.097329 1.351732 7 N 7.652412 5.310363 5.454123 4.430836 2.190708 8 N 2.553848 5.237409 7.432877 2.781511 4.350482 9 N 9.345174 12.609013 13.160146 8.986891 10.009446 10 C 7.243958 5.837745 6.058632 4.033367 2.081723 11 C 6.610711 4.003526 5.083990 3.744709 1.346137 12 C 4.093889 3.017067 5.805843 2.419393 1.445565 13 C 4.034005 2.884493 4.878408 1.402350 2.486386 14 C 2.847079 3.002975 5.882353 2.439447 3.846860 15 C 3.721155 3.828729 5.616242 2.940755 5.041837 16 C 1.735291 4.209074 7.176060 2.951633 4.268008 17 C 1.718627 6.298141 9.542105 5.000903 5.915635 18 C 2.540632 6.311807 8.802879 4.096331 5.310483 19 C 8.195476 11.504295 12.265240 7.961749 9.026361 20 C 3.987453 7.589360 9.503364 4.763417 5.986105 21 C 4.704665 8.653381 10.839192 6.073158 6.951412 22 C 6.079643 9.872695 11.633693 6.951106 7.835836 23 C 6.764031 10.147093 11.224910 6.749534 7.872744 24 C 6.295257 9.261374 9.940660 5.600645 7.033470 25 C 4.978287 7.954275 9.009676 4.476328 6.042366 26 C 5.257227 2.375201 3.621193 2.354592 2.988701 27 C 6.422966 3.623861 2.346369 2.640851 3.611142 28 C 7.590542 4.077072 1.342339 4.025330 4.615884 29 C 7.829279 3.615420 2.349286 4.938112 5.088587 30 C 6.907932 2.343011 3.606444 4.790923 4.664946 31 C 5.585625 1.356037 4.063639 3.680617 3.652767 32 H 8.037015 6.912865 6.705137 4.765083 3.123151 33 H 6.782884 3.384208 4.838738 4.212395 2.134586 34 H 4.158844 4.784925 5.732768 0.972655 3.188608 35 H 2.843208 2.277330 6.214529 3.355610 4.126318 36 H 2.456313 7.206167 10.620563 6.063247 6.838163 37 H 4.430340 8.652528 11.356639 6.575262 7.206162 38 H 6.779362 10.723433 12.671583 7.968718 8.673620 39 H 7.119521 9.710214 9.789957 5.785299 7.358192 40 H 4.917858 7.355512 8.018456 3.635898 5.567617 41 H 6.568225 4.511558 2.589412 2.240961 3.725814 42 H 8.862559 4.502483 2.591992 5.980991 6.052347 43 H 7.343766 2.554656 4.505184 5.760300 5.398254 44 H 4.136676 2.322167 6.136545 3.359215 2.076874 45 H 3.532839 3.855678 6.744923 2.717795 2.040961 46 H 4.215207 4.667243 5.505244 2.596416 5.151964 47 H 3.474598 4.407758 6.590446 3.927620 5.953735 48 H 4.614234 3.502648 4.890507 3.330062 5.239535 6 7 8 9 10 6 N 0.000000 7 N 2.262731 0.000000 8 N 4.432456 6.395778 0.000000 9 N 9.004398 11.077751 7.618418 0.000000 10 C 1.319894 1.359515 5.714808 9.759738 0.000000 11 C 2.204499 1.319424 5.625709 11.169363 2.086035 12 C 2.432482 3.600876 3.335484 9.906182 3.469661 13 C 3.305050 4.368236 2.958114 9.950992 4.271310 14 C 4.624992 5.867064 2.475970 10.032517 5.720701 15 C 5.740938 6.869049 3.187391 10.393295 6.750040 16 C 4.730895 6.420722 1.301745 8.878411 5.989658 17 C 6.035991 8.041371 2.305032 7.756597 7.354486 18 C 5.226014 7.339962 1.379591 6.856981 6.529618 19 C 8.088768 10.223278 6.481756 1.152827 8.932254 20 C 5.570141 7.801900 2.463016 5.382137 6.791701 21 C 6.448843 8.705453 3.725829 4.822236 7.631598 22 C 7.140504 9.393951 4.869927 3.498709 8.210925 23 C 7.053378 9.257538 5.078958 2.588622 8.022598 24 C 6.255583 8.409030 4.245407 3.507874 7.222212 25 C 5.464134 7.643527 2.867053 4.829661 6.568021 26 C 4.022014 4.289544 4.425392 11.302022 4.615990 27 C 4.377783 4.341621 5.196933 11.494321 4.703289 28 C 5.447650 4.887378 6.548035 12.813212 5.529585 29 C 6.135106 5.357713 7.214239 13.886119 6.207784 30 C 5.887031 5.310969 6.683970 13.736590 6.141044 31 C 4.898240 4.797862 5.351399 12.508615 5.395025 32 H 2.098800 2.149997 6.342869 9.451390 1.080504 33 H 3.232348 2.147201 6.107259 12.118318 3.146013 34 H 3.210630 4.940282 1.961174 8.122801 4.317191 35 H 5.108962 6.118143 3.316445 10.920896 6.148701 36 H 6.901913 8.936012 3.347001 7.713006 8.209471 37 H 6.823216 9.039365 4.065106 5.624701 8.034942 38 H 7.958459 10.195685 5.827774 3.476165 8.998262 39 H 6.510582 8.541378 4.886031 3.492723 7.348458 40 H 5.081364 7.141750 2.522355 5.645382 6.154956 41 H 4.168554 4.401916 4.949107 10.703276 4.500356 42 H 7.075021 6.070413 8.289085 14.891719 7.021915 43 H 6.682188 5.995552 7.439964 14.638593 6.914869 44 H 3.256337 3.977267 4.034270 10.819507 4.123409 45 H 2.504547 4.191736 2.719021 9.052610 3.742029 46 H 5.625715 6.878068 3.009196 9.678520 6.614364 47 H 6.646048 7.870172 3.490356 10.599595 7.720295 48 H 6.077561 6.860139 4.189520 11.349739 6.939078 11 12 13 14 15 11 C 0.000000 12 C 2.525252 0.000000 13 C 3.336028 1.553151 0.000000 14 C 4.763932 2.553780 1.565105 0.000000 15 C 5.833376 3.922935 2.559203 1.535236 0.000000 16 C 5.436645 2.965422 2.521304 1.506087 2.489095 17 C 7.205734 4.763774 4.809172 3.916577 4.690591 18 C 6.639218 4.339900 4.256321 3.669775 4.367669 19 C 10.225980 8.843004 8.877454 8.910301 9.298291 20 C 7.321368 5.293081 5.258797 4.932578 5.507097 21 C 8.287094 6.309823 6.487069 6.136853 6.798157 22 C 9.138894 7.372709 7.545728 7.332947 7.916414 23 C 9.125184 7.560362 7.578261 7.528884 7.960987 24 C 8.256043 6.736615 6.560321 6.590281 6.898147 25 C 7.312129 5.561038 5.317312 5.232178 5.584766 26 C 3.219221 2.512967 1.526316 2.536266 3.003926 27 C 3.593967 3.569915 2.532563 3.623433 3.672143 28 C 4.235364 4.704862 3.806307 4.773715 4.678065 29 C 4.550965 5.062954 4.349622 5.130132 5.128432 30 C 4.254590 4.380127 3.848368 4.427891 4.671004 31 C 3.595581 3.104608 2.562399 3.126475 3.637598 32 H 3.128847 4.455674 5.201203 6.628327 7.603052 33 H 1.080592 2.859479 3.520442 4.818091 5.830897 34 H 4.310590 2.636552 1.924690 2.510244 3.097877 35 H 4.894591 2.760455 2.167526 1.092636 2.156001 36 H 8.128491 5.720111 5.867515 4.953854 5.692426 37 H 8.537643 6.463368 6.776397 6.301048 7.074711 38 H 9.967088 8.225128 8.502001 8.262560 8.897198 39 H 8.496639 7.196278 6.904011 7.067054 7.238856 40 H 6.778430 5.096123 4.614123 4.611259 4.806887 41 H 3.884704 3.809165 2.723122 3.862699 3.814592 42 H 5.377324 6.108157 5.432461 6.181481 6.095697 43 H 4.917781 5.061722 4.697301 5.103441 5.388455 44 H 2.748584 1.090724 2.189500 2.820418 4.238306 45 H 3.312300 1.090515 2.179623 2.759224 4.193123 46 H 5.996428 4.213004 2.775688 2.167324 1.091799 47 H 6.796873 4.720656 3.511670 2.173054 1.092589 48 H 5.799573 4.245368 2.822807 2.173259 1.092235 16 17 18 19 20 16 C 0.000000 17 C 2.431927 0.000000 18 C 2.226377 1.366211 0.000000 19 C 7.734308 6.618145 5.704171 0.000000 20 C 3.595933 2.538531 1.474897 4.229344 0.000000 21 C 4.715803 3.035594 2.503690 3.719662 1.399806 22 C 5.971261 4.413487 3.775790 2.453043 2.420873 23 C 6.315688 5.206683 4.268363 1.435816 2.793533 24 C 5.536638 4.941840 3.764668 2.455603 2.420312 25 C 4.154857 3.758678 2.486824 3.722196 1.399219 26 C 3.864758 6.239533 5.750085 10.256486 6.751916 27 C 4.880772 7.242785 6.563648 10.512450 7.377155 28 C 6.135967 8.534774 7.917208 11.851775 8.759325 29 C 6.581818 8.984391 8.552938 12.886327 9.544745 30 C 5.870268 8.202329 7.951300 12.687271 9.077015 31 C 4.523777 6.836387 6.592321 11.438764 7.741052 32 H 6.780766 7.963602 7.050788 8.720342 7.100437 33 H 5.699388 7.608684 7.176221 11.144503 8.011362 34 H 2.483299 4.227464 3.206192 7.071488 3.793599 35 H 2.119515 4.262900 4.326846 9.786037 5.696551 36 H 3.490951 1.079684 2.207202 6.614808 2.938527 37 H 4.821146 2.752143 2.728547 4.584536 2.160333 38 H 6.858924 5.080344 4.650126 2.671233 3.404466 39 H 6.178991 5.879555 4.634060 2.675626 3.403746 40 H 3.776871 4.024622 2.685465 4.596229 2.149679 41 H 4.902787 7.149965 6.296585 9.763429 6.924837 42 H 7.646758 10.051803 9.630992 13.907466 10.617531 43 H 6.512548 8.756413 8.646364 13.572052 9.846235 44 H 3.363019 5.091182 4.942371 9.741159 6.039089 45 H 2.569244 3.912145 3.485007 7.976301 4.389402 46 H 2.773510 4.817295 4.214898 8.619609 5.120751 47 H 2.700455 4.509880 4.425117 9.494920 5.624728 48 H 3.441045 5.721236 5.419350 10.270331 6.549585 21 22 23 24 25 21 C 0.000000 22 C 1.385541 0.000000 23 C 2.407853 1.399271 0.000000 24 C 2.786913 2.424269 1.398514 0.000000 25 C 2.412767 2.787934 2.408354 1.386146 0.000000 26 C 8.003943 9.039054 8.996897 7.906236 6.707354 27 C 8.689162 9.591953 9.351464 8.147672 7.073514 28 C 10.072146 10.976035 10.714654 9.492020 8.441230 29 C 10.817726 11.820484 11.687226 10.522114 9.391031 30 C 10.283083 11.384778 11.413878 10.343942 9.125269 31 C 8.924035 10.049249 10.136829 9.116345 7.866162 32 H 7.848553 8.255647 7.959200 7.214202 6.757057 33 H 9.007854 9.947423 9.991267 9.102492 8.074422 34 H 5.110616 5.989606 5.822356 4.709277 3.536249 35 H 6.787983 8.055399 8.382013 7.532172 6.161756 36 H 2.940715 4.262024 5.275076 5.282739 4.281664 37 H 1.084620 2.133698 3.385950 3.871206 3.400336 38 H 2.148238 1.083943 2.155309 3.405306 3.871837 39 H 3.870885 3.405455 2.154606 1.083990 2.148382 40 H 3.393843 3.871465 3.391601 2.143249 1.083543 41 H 8.257471 9.046197 8.672977 7.414830 6.441272 42 H 11.896410 12.888545 12.728090 11.543739 10.433930 43 H 11.003592 12.157020 12.270553 11.248475 9.997714 44 H 6.971225 8.114072 8.429516 7.679309 6.466057 45 H 5.306407 6.385917 6.675474 5.974009 4.809501 46 H 6.479230 7.469898 7.344957 6.185490 4.950912 47 H 6.830275 7.991934 8.140053 7.167215 5.846731 48 H 7.853756 8.958827 8.955795 7.843553 6.559086 26 27 28 29 30 26 C 0.000000 27 C 1.393356 0.000000 28 C 2.405744 1.385566 0.000000 29 C 2.823748 2.428367 1.385236 0.000000 30 C 2.442434 2.786268 2.381958 1.390381 0.000000 31 C 1.394509 2.378986 2.721326 2.393381 1.384138 32 H 5.591550 5.542303 6.338639 7.104970 7.143855 33 H 3.025348 3.491757 3.869883 3.872051 3.445124 34 H 3.197145 3.606680 4.991535 5.875467 5.635521 35 H 2.751382 4.028939 4.986342 5.043781 4.091819 36 H 7.292115 8.317362 9.604026 10.022428 9.195267 37 H 8.299704 9.124978 10.492150 11.122231 10.463292 38 H 10.008909 10.606943 11.991243 12.804350 12.322265 39 H 8.134767 8.192183 9.485265 10.609333 10.572576 40 H 5.905237 6.155312 7.502480 8.503507 8.330258 41 H 2.144837 1.081626 2.146983 3.403159 3.867799 42 H 3.906707 3.403513 2.146218 1.083176 2.163119 43 H 3.409406 3.869237 3.378827 2.163076 1.083483 44 H 2.744355 3.984548 4.918252 4.972832 4.042982 45 H 3.461347 4.474122 5.694613 6.120060 5.424851 46 H 3.331859 3.669209 4.766434 5.481157 5.260926 47 H 4.010814 4.731973 5.657913 5.991365 5.438568 48 H 2.667779 3.189214 3.944277 4.272887 3.892557 31 32 33 34 35 31 C 0.000000 32 H 6.436117 0.000000 33 H 2.988894 4.160004 0.000000 34 H 4.435883 4.952588 4.878313 0.000000 35 H 2.818641 7.129976 4.745736 3.510339 0.000000 36 H 7.832072 8.769516 8.538889 5.265909 5.208580 37 H 9.083566 8.320205 9.193003 5.644474 6.798532 38 H 10.972871 8.999533 10.780776 7.010939 8.921992 39 H 9.420098 7.247049 9.368296 4.988444 8.071663 40 H 7.128343 6.411425 7.498451 2.756402 5.624765 41 H 3.366353 5.196419 4.061775 3.163384 4.510616 42 H 3.386800 7.872375 4.637077 6.928285 6.050759 43 H 2.135160 7.936111 3.979720 6.557379 4.565774 44 H 2.807671 5.157468 2.720120 3.624369 2.582785 45 H 4.106845 4.588597 3.806859 2.526450 3.072431 46 H 4.269605 7.360026 6.149374 2.664744 3.061077 47 H 4.446299 8.570509 6.763212 3.915261 2.517709 48 H 3.094474 7.834118 5.634025 3.757544 2.474582 36 37 38 39 40 36 H 0.000000 37 H 2.331440 0.000000 38 H 4.728613 2.459884 0.000000 39 H 6.294814 4.955110 4.298884 0.000000 40 H 4.748076 4.296001 4.955371 2.474476 0.000000 41 H 8.225690 8.805452 10.084307 7.355851 5.476131 42 H 11.085833 12.205363 13.876647 11.590912 9.526886 43 H 9.699521 11.099104 13.061753 11.530367 9.245703 44 H 5.979428 6.977812 8.909298 8.200699 6.050666 45 H 4.816334 5.417612 7.199293 6.545709 4.519574 46 H 5.830383 6.913359 8.497311 6.410259 4.063961 47 H 5.404950 7.017180 8.926779 7.582512 5.176033 48 H 6.720968 8.131595 9.949371 8.108901 5.718087 41 42 43 44 45 41 H 0.000000 42 H 4.287294 0.000000 43 H 4.950839 2.521171 0.000000 44 H 4.468268 5.970255 4.521620 0.000000 45 H 4.545252 7.175870 6.078151 1.773896 0.000000 46 H 3.498370 6.440852 6.099324 4.764028 4.398866 47 H 4.892367 6.910047 6.024812 4.925279 4.849512 48 H 3.537281 5.173366 4.597556 4.435323 4.752542 46 47 48 46 H 0.000000 47 H 1.776493 0.000000 48 H 1.773445 1.772324 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325113 0.0733815 0.0656239 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.2050441658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3128.1625734650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.001240 0.000561 -0.000813 Rot= 1.000000 -0.000014 0.000007 0.000034 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1283 220. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 2367 77. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98702080 A.U. after 11 cycles NFock= 11 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 -0.000016632 -0.000123860 -0.000086843 2 9 -0.000000494 0.000081935 0.000000708 3 9 0.000008128 0.000052918 0.000059031 4 8 -0.000065861 -0.000022225 0.000306208 5 7 0.000051168 0.000148344 -0.000336494 6 7 0.000163358 0.000156323 0.000040767 7 7 -0.000078218 -0.000221229 -0.000062718 8 7 0.000182745 0.000118145 0.000237948 9 7 0.011322260 -0.006153944 0.010049415 10 6 -0.000031762 0.000007296 0.000023148 11 6 -0.000171650 -0.000076835 0.000221871 12 6 0.000149750 -0.000044920 0.000139667 13 6 -0.000040318 -0.000658546 -0.000643763 14 6 0.000195043 0.000435127 0.000144361 15 6 -0.000013543 -0.000074375 0.000120423 16 6 -0.000310160 0.000006272 -0.000102322 17 6 0.000448364 0.000065602 0.000209872 18 6 -0.000237506 -0.000129677 -0.000071346 19 6 -0.011218062 0.005843526 -0.009737108 20 6 0.000068878 0.000186297 0.000026994 21 6 -0.000055305 -0.000064448 0.000000765 22 6 0.000199853 0.000056747 -0.000121635 23 6 -0.000168284 0.000226969 -0.000236448 24 6 -0.000044314 -0.000168883 0.000162180 25 6 0.000086601 0.000184783 -0.000062269 26 6 0.000078449 0.000293487 0.000279401 27 6 0.000030994 -0.000117105 -0.000098106 28 6 0.000039327 -0.000016266 -0.000053030 29 6 -0.000051221 -0.000089301 -0.000036669 30 6 -0.000042439 -0.000097055 -0.000025116 31 6 -0.000151960 -0.000022490 -0.000137568 32 1 -0.000007491 -0.000042307 0.000076488 33 1 0.000025409 0.000061001 0.000008380 34 1 0.000055233 0.000165573 -0.000083467 35 1 -0.000010537 -0.000040963 -0.000013657 36 1 -0.000108857 -0.000017311 -0.000086552 37 1 -0.000038703 -0.000052084 -0.000023667 38 1 -0.000066444 0.000014649 -0.000000714 39 1 -0.000023220 -0.000014071 -0.000081649 40 1 -0.000060619 -0.000052761 -0.000020236 41 1 0.000044774 0.000063339 0.000009546 42 1 0.000038006 0.000095436 0.000042539 43 1 0.000006275 0.000014836 0.000019571 44 1 -0.000047313 -0.000064859 0.000002706 45 1 -0.000073995 0.000079366 0.000014216 46 1 0.000001021 -0.000008544 -0.000015648 47 1 -0.000023408 0.000029520 -0.000033380 48 1 -0.000037321 -0.000013433 -0.000025798 ------------------------------------------------------------------- Cartesian Forces: Max 0.011322260 RMS 0.001908999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016339949 RMS 0.001017732 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 173 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00410642 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00008 0.00000 -0.00026 -0.00026 3.27897 R2 3.24773 0.00009 0.00000 0.00028 0.00028 3.24801 R3 2.56254 0.00002 0.00000 0.00007 0.00007 2.56260 R4 2.53665 -0.00004 0.00000 -0.00012 -0.00012 2.53654 R5 2.65006 -0.00005 0.00000 -0.00015 -0.00015 2.64991 R6 1.83805 -0.00015 0.00000 -0.00047 -0.00047 1.83758 R7 2.55440 0.00010 0.00000 0.00031 0.00031 2.55472 R8 2.54383 -0.00026 0.00000 -0.00078 -0.00078 2.54305 R9 2.73172 -0.00002 0.00000 -0.00008 -0.00008 2.73165 R10 2.49424 -0.00020 0.00000 -0.00060 -0.00060 2.49363 R11 2.56911 -0.00002 0.00000 -0.00008 -0.00008 2.56904 R12 2.49335 -0.00004 0.00000 -0.00012 -0.00012 2.49323 R13 2.45994 0.00023 0.00000 0.00069 0.00069 2.46064 R14 2.60705 -0.00003 0.00000 -0.00009 -0.00009 2.60696 R15 2.17853 0.01634 0.00000 0.05000 0.05000 2.22853 R16 2.04186 0.00003 0.00000 0.00008 0.00008 2.04194 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04203 R18 2.93503 0.00008 0.00000 0.00024 0.00024 2.93527 R19 2.06117 0.00000 0.00000 -0.00001 -0.00001 2.06116 R20 2.06078 0.00000 0.00000 -0.00001 -0.00001 2.06076 R21 2.95762 -0.00018 0.00000 -0.00054 -0.00054 2.95708 R22 2.88432 0.00003 0.00000 0.00009 0.00009 2.88441 R23 2.90118 0.00003 0.00000 0.00008 0.00008 2.90125 R24 2.84609 0.00008 0.00000 0.00026 0.00026 2.84635 R25 2.06478 -0.00001 0.00000 -0.00004 -0.00004 2.06474 R26 2.06320 0.00000 0.00000 0.00001 0.00001 2.06321 R27 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06469 R28 2.06403 0.00002 0.00000 0.00006 0.00006 2.06409 R29 2.58176 -0.00022 0.00000 -0.00066 -0.00066 2.58110 R30 2.04031 -0.00001 0.00000 -0.00004 -0.00004 2.04026 R31 2.78715 -0.00003 0.00000 -0.00009 -0.00009 2.78706 R32 2.71330 0.00038 0.00000 0.00117 0.00117 2.71447 R33 2.64525 -0.00006 0.00000 -0.00017 -0.00017 2.64508 R34 2.64414 -0.00002 0.00000 -0.00006 -0.00006 2.64408 R35 2.61829 0.00003 0.00000 0.00008 0.00008 2.61837 R36 2.04964 0.00000 0.00000 0.00001 0.00001 2.04965 R37 2.64424 -0.00005 0.00000 -0.00017 -0.00017 2.64407 R38 2.04836 0.00001 0.00000 0.00003 0.00003 2.04839 R39 2.64281 0.00000 0.00000 -0.00001 -0.00001 2.64280 R40 2.61944 0.00007 0.00000 0.00021 0.00021 2.61965 R41 2.04844 0.00001 0.00000 0.00004 0.00004 2.04849 R42 2.04760 0.00001 0.00000 0.00003 0.00003 2.04763 R43 2.63306 0.00013 0.00000 0.00040 0.00040 2.63346 R44 2.63524 0.00017 0.00000 0.00053 0.00053 2.63577 R45 2.61834 0.00000 0.00000 0.00002 0.00002 2.61836 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61772 0.00001 0.00000 0.00004 0.00004 2.61775 R48 2.62744 0.00000 0.00000 0.00001 0.00001 2.62745 R49 2.04691 0.00000 0.00000 -0.00001 -0.00001 2.04690 R50 2.61564 -0.00002 0.00000 -0.00008 -0.00008 2.61557 R51 2.04749 0.00000 0.00000 -0.00001 -0.00001 2.04747 A1 1.56231 0.00001 0.00000 0.00004 0.00004 1.56235 A2 1.86528 -0.00003 0.00000 -0.00010 -0.00010 1.86518 A3 1.91281 0.00002 0.00000 0.00007 0.00007 1.91288 A4 2.10807 -0.00005 0.00000 -0.00014 -0.00014 2.10794 A5 2.26008 0.00003 0.00000 0.00008 0.00008 2.26016 A6 1.78665 0.00003 0.00000 0.00008 0.00008 1.78674 A7 1.78494 0.00009 0.00000 0.00028 0.00028 1.78521 A8 1.95881 0.00001 0.00000 0.00003 0.00003 1.95884 A9 2.01108 -0.00009 0.00000 -0.00027 -0.00027 2.01081 A10 2.12265 -0.00004 0.00000 -0.00012 -0.00012 2.12253 A11 2.14944 0.00013 0.00000 0.00038 0.00038 2.14982 A12 1.92925 -0.00005 0.00000 -0.00016 -0.00016 1.92910 A13 2.14356 0.00008 0.00000 0.00025 0.00025 2.14381 A14 2.21036 -0.00003 0.00000 -0.00009 -0.00009 2.21027 A15 1.95430 0.00000 0.00000 0.00001 0.00001 1.95431 A16 1.90490 0.00005 0.00000 0.00014 0.00014 1.90504 A17 1.85586 0.00000 0.00000 -0.00001 -0.00001 1.85585 A18 1.93030 -0.00008 0.00000 -0.00025 -0.00025 1.93005 A19 1.91693 0.00008 0.00000 0.00024 0.00024 1.91717 A20 1.89944 -0.00004 0.00000 -0.00012 -0.00012 1.89932 A21 1.91613 -0.00005 0.00000 -0.00016 -0.00016 1.91597 A22 1.92797 0.00014 0.00000 0.00043 0.00043 1.92841 A23 1.86659 0.00004 0.00000 0.00012 0.00012 1.86671 A24 1.91924 -0.00021 0.00000 -0.00064 -0.00064 1.91860 A25 1.90900 -0.00004 0.00000 -0.00011 -0.00011 1.90889 A26 1.92418 0.00012 0.00000 0.00038 0.00038 1.92456 A27 1.94196 0.00013 0.00000 0.00040 0.00040 1.94236 A28 1.92590 0.00016 0.00000 0.00049 0.00049 1.92639 A29 1.88430 -0.00010 0.00000 -0.00031 -0.00031 1.88399 A30 1.91727 -0.00026 0.00000 -0.00079 -0.00079 1.91647 A31 1.90408 0.00000 0.00000 0.00000 0.00000 1.90408 A32 1.88916 0.00007 0.00000 0.00021 0.00021 1.88937 A33 1.92042 0.00003 0.00000 0.00010 0.00010 1.92052 A34 1.92751 -0.00002 0.00000 -0.00005 -0.00005 1.92746 A35 1.92816 0.00002 0.00000 0.00006 0.00006 1.92822 A36 1.89949 0.00001 0.00000 0.00002 0.00002 1.89952 A37 1.89516 -0.00001 0.00000 -0.00004 -0.00004 1.89512 A38 1.89239 -0.00003 0.00000 -0.00010 -0.00010 1.89229 A39 1.98455 -0.00008 0.00000 -0.00025 -0.00025 1.98429 A40 2.14209 0.00011 0.00000 0.00033 0.00033 2.14242 A41 2.15652 -0.00003 0.00000 -0.00008 -0.00008 2.15644 A42 1.92632 0.00004 0.00000 0.00011 0.00011 1.92643 A43 2.11270 -0.00014 0.00000 -0.00044 -0.00044 2.11225 A44 2.24404 0.00010 0.00000 0.00032 0.00032 2.24436 A45 1.99262 0.00002 0.00000 0.00007 0.00007 1.99269 A46 2.08114 0.00007 0.00000 0.00020 0.00020 2.08134 A47 2.20943 -0.00009 0.00000 -0.00028 -0.00028 2.20915 A48 2.11383 0.00004 0.00000 0.00013 0.00013 2.11396 A49 2.09089 -0.00003 0.00000 -0.00010 -0.00010 2.09079 A50 2.07842 -0.00001 0.00000 -0.00002 -0.00002 2.07840 A51 2.10693 -0.00001 0.00000 -0.00002 -0.00002 2.10691 A52 2.09932 -0.00002 0.00000 -0.00006 -0.00006 2.09926 A53 2.07672 0.00003 0.00000 0.00009 0.00009 2.07680 A54 2.08884 0.00006 0.00000 0.00020 0.00020 2.08904 A55 2.10149 -0.00010 0.00000 -0.00030 -0.00030 2.10119 A56 2.09277 0.00004 0.00000 0.00011 0.00011 2.09288 A57 2.09118 0.00010 0.00000 0.00032 0.00032 2.09149 A58 2.09571 -0.00003 0.00000 -0.00011 -0.00011 2.09560 A59 2.09628 -0.00007 0.00000 -0.00021 -0.00021 2.09607 A60 2.08975 0.00003 0.00000 0.00009 0.00009 2.08984 A61 2.09267 0.00007 0.00000 0.00020 0.00020 2.09288 A62 2.10076 -0.00010 0.00000 -0.00029 -0.00029 2.10047 A63 2.10610 -0.00001 0.00000 -0.00003 -0.00003 2.10606 A64 2.08419 -0.00003 0.00000 -0.00009 -0.00009 2.08410 A65 2.09290 0.00004 0.00000 0.00012 0.00012 2.09302 A66 2.09877 -0.00004 0.00000 -0.00012 -0.00012 2.09865 A67 2.13924 0.00009 0.00000 0.00029 0.00029 2.13953 A68 2.04470 -0.00005 0.00000 -0.00017 -0.00017 2.04454 A69 2.09314 0.00002 0.00000 0.00005 0.00005 2.09318 A70 2.08747 0.00001 0.00000 0.00003 0.00003 2.08750 A71 2.10257 -0.00003 0.00000 -0.00008 -0.00008 2.10248 A72 2.07092 -0.00003 0.00000 -0.00008 -0.00008 2.07084 A73 2.07554 0.00003 0.00000 0.00008 0.00008 2.07562 A74 2.13672 0.00000 0.00000 0.00000 0.00000 2.13672 A75 2.06340 0.00002 0.00000 0.00006 0.00006 2.06345 A76 2.09966 0.00001 0.00000 0.00002 0.00002 2.09967 A77 2.12013 -0.00002 0.00000 -0.00008 -0.00008 2.12005 A78 2.08089 0.00004 0.00000 0.00011 0.00011 2.08100 A79 2.11963 -0.00001 0.00000 -0.00002 -0.00002 2.11961 A80 2.08267 -0.00003 0.00000 -0.00009 -0.00009 2.08258 A81 2.08437 0.00006 0.00000 0.00020 0.00020 2.08457 A82 2.05126 -0.00005 0.00000 -0.00014 -0.00014 2.05112 A83 2.14752 -0.00002 0.00000 -0.00005 -0.00005 2.14747 A84 3.13448 0.00047 0.00000 0.00143 0.00143 3.13591 A85 3.14619 -0.00021 0.00000 -0.00063 -0.00063 3.14556 D1 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D2 3.13352 -0.00011 0.00000 -0.00035 -0.00035 3.13318 D3 0.01018 -0.00010 0.00000 -0.00030 -0.00030 0.00988 D4 -3.11559 0.00012 0.00000 0.00036 0.00036 -3.11523 D5 1.21928 -0.00012 0.00000 -0.00037 -0.00037 1.21892 D6 -0.90019 0.00009 0.00000 0.00026 0.00026 -0.89993 D7 -2.99445 -0.00017 0.00000 -0.00052 -0.00052 -2.99497 D8 0.00714 -0.00004 0.00000 -0.00013 -0.00013 0.00701 D9 3.08367 -0.00002 0.00000 -0.00006 -0.00006 3.08360 D10 -0.00934 0.00008 0.00000 0.00025 0.00025 -0.00909 D11 3.13705 0.00003 0.00000 0.00009 0.00009 3.13714 D12 -3.07849 0.00006 0.00000 0.00019 0.00019 -3.07830 D13 0.06790 0.00001 0.00000 0.00003 0.00003 0.06793 D14 -1.60363 -0.00007 0.00000 -0.00023 -0.00023 -1.60386 D15 2.53639 0.00000 0.00000 -0.00001 -0.00001 2.53638 D16 0.49015 0.00002 0.00000 0.00006 0.00006 0.49021 D17 1.45850 -0.00005 0.00000 -0.00014 -0.00014 1.45835 D18 -0.68466 0.00002 0.00000 0.00007 0.00007 -0.68459 D19 -2.73091 0.00005 0.00000 0.00015 0.00015 -2.73076 D20 -0.00291 -0.00001 0.00000 -0.00002 -0.00002 -0.00293 D21 3.13205 0.00001 0.00000 0.00002 0.00002 3.13206 D22 -0.00243 0.00005 0.00000 0.00017 0.00017 -0.00226 D23 -3.13727 0.00004 0.00000 0.00013 0.00013 -3.13714 D24 0.00694 -0.00008 0.00000 -0.00024 -0.00024 0.00670 D25 -3.13968 -0.00002 0.00000 -0.00008 -0.00008 -3.13975 D26 -0.01046 0.00010 0.00000 0.00030 0.00030 -0.01016 D27 3.13943 0.00021 0.00000 0.00065 0.00065 3.14008 D28 0.01881 -0.00018 0.00000 -0.00055 -0.00055 0.01827 D29 -3.12588 -0.00030 0.00000 -0.00090 -0.00090 -3.12678 D30 0.92839 0.00002 0.00000 0.00005 0.00005 0.92844 D31 3.05309 0.00002 0.00000 0.00007 0.00007 3.05316 D32 -1.11469 0.00002 0.00000 0.00006 0.00006 -1.11463 D33 3.05708 0.00002 0.00000 0.00006 0.00006 3.05713 D34 -1.10141 0.00002 0.00000 0.00008 0.00008 -1.10133 D35 1.01400 0.00002 0.00000 0.00007 0.00007 1.01406 D36 -1.12931 -0.00003 0.00000 -0.00010 -0.00010 -1.12940 D37 0.99539 -0.00002 0.00000 -0.00008 -0.00008 0.99532 D38 3.11080 -0.00003 0.00000 -0.00009 -0.00008 3.11071 D39 -1.02582 -0.00012 0.00000 -0.00037 -0.00037 -1.02620 D40 1.10708 -0.00025 0.00000 -0.00077 -0.00077 1.10631 D41 -3.11470 -0.00014 0.00000 -0.00042 -0.00042 -3.11512 D42 3.13974 -0.00001 0.00000 -0.00003 -0.00003 3.13970 D43 -1.01055 -0.00014 0.00000 -0.00043 -0.00043 -1.01098 D44 1.05086 -0.00003 0.00000 -0.00008 -0.00008 1.05078 D45 1.03346 0.00009 0.00000 0.00028 0.00028 1.03374 D46 -3.11683 -0.00004 0.00000 -0.00012 -0.00012 -3.11694 D47 -1.05542 0.00008 0.00000 0.00023 0.00023 -1.05519 D48 -0.02556 0.00003 0.00000 0.00010 0.00010 -0.02546 D49 -3.13315 0.00002 0.00000 0.00006 0.00006 -3.13309 D50 2.04853 -0.00003 0.00000 -0.00008 -0.00008 2.04845 D51 -1.05907 -0.00004 0.00000 -0.00012 -0.00012 -1.05919 D52 -2.12225 -0.00023 0.00000 -0.00071 -0.00071 -2.12296 D53 1.05334 -0.00025 0.00000 -0.00075 -0.00075 1.05259 D54 1.00264 0.00005 0.00000 0.00016 0.00016 1.00280 D55 3.09998 0.00007 0.00000 0.00022 0.00022 3.10020 D56 -1.08973 0.00003 0.00000 0.00010 0.00010 -1.08962 D57 -1.13525 -0.00006 0.00000 -0.00018 -0.00018 -1.13543 D58 0.96209 -0.00004 0.00000 -0.00012 -0.00012 0.96197 D59 3.05557 -0.00008 0.00000 -0.00024 -0.00024 3.05533 D60 3.07973 0.00001 0.00000 0.00003 0.00003 3.07976 D61 -1.10612 0.00003 0.00000 0.00009 0.00009 -1.10603 D62 0.98737 -0.00001 0.00000 -0.00003 -0.00003 0.98734 D63 2.36551 -0.00002 0.00000 -0.00007 -0.00007 2.36544 D64 -0.78511 -0.00015 0.00000 -0.00045 -0.00045 -0.78557 D65 -1.77030 0.00007 0.00000 0.00023 0.00023 -1.77008 D66 1.36226 -0.00005 0.00000 -0.00016 -0.00016 1.36210 D67 0.30709 -0.00003 0.00000 -0.00011 -0.00011 0.30698 D68 -2.84354 -0.00016 0.00000 -0.00049 -0.00049 -2.84402 D69 -0.01832 0.00017 0.00000 0.00054 0.00054 -0.01778 D70 3.12664 0.00030 0.00000 0.00092 0.00092 3.12757 D71 3.10593 -0.00006 0.00000 -0.00020 -0.00020 3.10573 D72 -0.03230 0.00006 0.00000 0.00019 0.00019 -0.03211 D73 2.83101 0.00013 0.00000 0.00040 0.00040 2.83142 D74 -0.30014 -0.00006 0.00000 -0.00018 -0.00018 -0.30033 D75 -0.31410 0.00000 0.00000 0.00000 0.00000 -0.31411 D76 2.83792 -0.00019 0.00000 -0.00059 -0.00059 2.83734 D77 3.14068 -0.00019 0.00000 -0.00060 -0.00060 3.14008 D78 -0.02361 -0.00012 0.00000 -0.00037 -0.00037 -0.02398 D79 -0.01128 0.00000 0.00000 -0.00001 -0.00001 -0.01129 D80 3.10762 0.00007 0.00000 0.00021 0.00021 3.10783 D81 3.13635 0.00027 0.00000 0.00081 0.00081 3.13717 D82 -0.00483 0.00010 0.00000 0.00031 0.00031 -0.00452 D83 0.00498 0.00008 0.00000 0.00024 0.00024 0.00523 D84 -3.13619 -0.00009 0.00000 -0.00027 -0.00027 -3.13646 D85 0.00949 -0.00007 0.00000 -0.00021 -0.00021 0.00928 D86 3.13761 0.00004 0.00000 0.00013 0.00013 3.13774 D87 -3.10969 -0.00014 0.00000 -0.00043 -0.00043 -3.11012 D88 0.01843 -0.00003 0.00000 -0.00009 -0.00009 0.01834 D89 3.13404 0.00014 0.00000 0.00042 0.00042 3.13447 D90 -0.00137 0.00007 0.00000 0.00021 0.00021 -0.00116 D91 0.00586 0.00003 0.00000 0.00009 0.00009 0.00594 D92 -3.12956 -0.00004 0.00000 -0.00012 -0.00012 -3.12968 D93 -3.14023 -0.00007 0.00000 -0.00020 -0.00020 -3.14043 D94 0.00253 -0.00003 0.00000 -0.00011 -0.00011 0.00242 D95 -0.00483 0.00000 0.00000 0.00001 0.00001 -0.00482 D96 3.13792 0.00003 0.00000 0.00011 0.00011 3.13803 D97 0.00297 -0.00008 0.00000 -0.00024 -0.00024 0.00274 D98 -3.13903 0.00009 0.00000 0.00027 0.00027 -3.13876 D99 -3.13978 -0.00011 0.00000 -0.00033 -0.00033 -3.14012 D100 0.00139 0.00006 0.00000 0.00018 0.00018 0.00157 D101 -3.10958 0.00003 0.00000 0.00010 0.00010 -3.10948 D102 0.02598 -0.00006 0.00000 -0.00018 -0.00018 0.02580 D103 -0.00019 0.00005 0.00000 0.00015 0.00015 -0.00004 D104 3.13537 -0.00004 0.00000 -0.00013 -0.00013 3.13524 D105 -0.02757 0.00004 0.00000 0.00014 0.00014 -0.02743 D106 3.10584 0.00001 0.00000 0.00003 0.00003 3.10587 D107 -3.13615 0.00003 0.00000 0.00009 0.00009 -3.13606 D108 -0.00274 -0.00001 0.00000 -0.00002 -0.00002 -0.00276 D109 -3.13951 -0.00010 0.00000 -0.00029 -0.00029 -3.13981 D110 0.00293 -0.00005 0.00000 -0.00016 -0.00016 0.00277 D111 0.00817 -0.00001 0.00000 -0.00002 -0.00002 0.00815 D112 -3.13258 0.00004 0.00000 0.00012 0.00012 -3.13246 D113 3.13973 0.00006 0.00000 0.00017 0.00017 3.13990 D114 0.00013 -0.00001 0.00000 -0.00003 -0.00003 0.00010 D115 -0.00272 0.00001 0.00000 0.00003 0.00003 -0.00268 D116 3.14087 -0.00005 0.00000 -0.00017 -0.00017 3.14070 D117 -0.00019 0.00003 0.00000 0.00010 0.00010 -0.00010 D118 -3.13993 -0.00004 0.00000 -0.00011 -0.00011 -3.14005 D119 3.13938 0.00010 0.00000 0.00030 0.00030 3.13968 D120 -0.00036 0.00003 0.00000 0.00009 0.00009 -0.00027 D121 3.13652 -0.00007 0.00000 -0.00021 -0.00021 3.13631 D122 0.00296 -0.00003 0.00000 -0.00011 -0.00011 0.00286 D123 -0.00689 0.00000 0.00000 -0.00001 -0.00001 -0.00689 D124 -3.14044 0.00003 0.00000 0.00010 0.00010 -3.14034 Item Value Threshold Converged? Maximum Force 0.016340 0.000002 NO RMS Force 0.001018 0.000001 NO Maximum Displacement 0.034290 0.000006 NO RMS Displacement 0.004107 0.000004 NO Predicted change in Energy=-9.494949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999133 7.910273 6.653990 2 9 0 -2.016621 10.828140 2.859534 3 9 0 2.365405 9.490938 -0.035564 4 8 0 1.069841 8.380229 4.434802 5 7 0 1.132505 11.130170 5.106082 6 7 0 2.141849 10.852766 5.961594 7 7 0 2.753687 12.477166 4.510835 8 7 0 -0.516254 7.341317 6.470802 9 7 0 3.816664 4.365932 12.022627 10 6 0 3.085521 11.685550 5.565067 11 6 0 1.519059 12.092788 4.248811 12 6 0 -0.099530 10.375162 5.146031 13 6 0 -0.067767 9.159440 4.179757 14 6 0 -1.367191 8.305241 4.354416 15 6 0 -1.369532 7.094597 3.410270 16 6 0 -1.501335 7.840317 5.780794 17 6 0 -2.217623 7.221058 8.020886 18 6 0 -0.898115 6.994646 7.750309 19 6 0 3.011784 4.816175 11.287669 20 6 0 0.104109 6.430498 8.673600 21 6 0 -0.117821 6.406426 10.055400 22 6 0 0.828763 5.872759 10.915061 23 6 0 2.024609 5.362128 10.398418 24 6 0 2.261518 5.389602 9.020394 25 6 0 1.304684 5.919319 8.168582 26 6 0 0.047719 9.658447 2.741898 27 6 0 1.164169 9.333652 1.973732 28 6 0 1.280385 9.821607 0.682141 29 6 0 0.319765 10.637345 0.107065 30 6 0 -0.799207 10.969091 0.862729 31 6 0 -0.914412 10.477716 2.151529 32 1 0 4.046524 11.728377 6.057224 33 1 0 0.876250 12.475547 3.469083 34 1 0 0.932274 7.954188 5.298014 35 1 0 -2.223118 8.942740 4.120337 36 1 0 -2.765176 7.009758 8.927090 37 1 0 -1.027838 6.825903 10.470516 38 1 0 0.652939 5.860066 11.984591 39 1 0 3.190444 4.996201 8.623635 40 1 0 1.484045 5.939686 7.100168 41 1 0 1.937815 8.705575 2.394334 42 1 0 0.446051 11.000199 -0.905678 43 1 0 -1.582960 11.602204 0.464205 44 1 0 -0.932370 11.036300 4.903258 45 1 0 -0.213534 10.028435 6.173645 46 1 0 -0.485480 6.479272 3.588779 47 1 0 -2.261910 6.485584 3.573085 48 1 0 -1.360812 7.422477 2.368412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886427 0.000000 3 F 8.719341 5.419581 0.000000 4 O 4.658563 4.242638 4.785011 0.000000 5 N 5.462068 3.880102 5.535671 2.831381 0.000000 6 N 5.963839 5.188088 6.153898 3.097375 1.351899 7 N 7.651441 5.310547 5.453262 4.430124 2.190193 8 N 2.553812 5.239302 7.433547 2.782145 4.351582 9 N 9.372284 12.639209 13.182254 9.013030 10.039832 10 C 7.243029 5.838399 6.058214 4.033064 2.081678 11 C 6.610020 4.003805 5.083482 3.744259 1.345723 12 C 4.093570 3.018028 5.805746 2.419303 1.445525 13 C 4.034248 2.885408 4.878437 1.402273 2.486465 14 C 2.847328 3.003572 5.883033 2.439510 3.846258 15 C 3.720572 3.829018 5.618361 2.941608 5.042005 16 C 1.735155 4.210268 7.176786 2.951974 4.267960 17 C 1.718773 6.300079 9.542687 5.001109 5.916130 18 C 2.540583 6.313985 8.803514 4.096984 5.312053 19 C 8.196068 11.509214 12.267307 7.964635 9.033838 20 C 3.987313 7.592108 9.504173 4.764609 5.989299 21 C 4.704584 8.656644 10.840119 6.074337 6.955057 22 C 6.079553 9.876412 11.634804 6.952646 7.840718 23 C 6.764005 10.151038 11.226361 6.751684 7.878768 24 C 6.295086 9.264791 9.941938 5.602821 7.039221 25 C 4.978024 7.956983 9.010528 4.477985 6.046613 26 C 5.257745 2.375609 3.621329 2.354675 2.988661 27 C 6.423699 3.624302 2.346269 2.640980 3.611107 28 C 7.591473 4.077303 1.342278 4.025464 4.615784 29 C 7.830341 3.615410 2.349306 4.938268 5.088575 30 C 6.909034 2.342903 3.606471 4.791163 4.665137 31 C 5.586589 1.356072 4.063780 3.681038 3.653074 32 H 8.035877 6.913564 6.704801 4.764765 3.123144 33 H 6.782621 3.384405 4.838184 4.212092 2.134355 34 H 4.158913 4.785578 5.732584 0.972405 3.188070 35 H 2.843869 2.277498 6.215028 3.355426 4.125136 36 H 2.456144 7.208024 10.621124 6.063514 6.838846 37 H 4.430320 8.655786 11.357563 6.576172 7.209088 38 H 6.779106 10.727300 12.672801 7.970216 8.678586 39 H 7.119142 9.713388 9.791072 5.787481 7.364366 40 H 4.917436 7.357623 8.019156 3.637581 5.571453 41 H 6.568914 4.512123 2.589214 2.241147 3.725690 42 H 8.863719 4.502353 2.592081 5.981143 6.052220 43 H 7.345022 2.554377 4.505197 5.760565 5.398480 44 H 4.136256 2.322873 6.136402 3.359019 2.076934 45 H 3.532265 3.856680 6.744932 2.717942 2.040915 46 H 4.214467 4.667852 5.507590 2.597771 5.152760 47 H 3.473502 4.407619 6.592916 3.928460 5.953512 48 H 4.613916 3.502831 4.893090 3.330965 5.240081 6 7 8 9 10 6 N 0.000000 7 N 2.262238 0.000000 8 N 4.433405 6.396164 0.000000 9 N 9.034387 11.106261 7.645251 0.000000 10 C 1.319575 1.359476 5.715373 9.788333 0.000000 11 C 2.204348 1.319359 5.626385 11.198906 2.086187 12 C 2.432494 3.600380 3.336598 9.936548 3.469474 13 C 3.305254 4.367782 2.958985 9.978834 4.271245 14 C 4.624529 5.866093 2.476355 10.059422 5.720035 15 C 5.741332 6.869077 3.186818 10.417050 6.750370 16 C 4.730786 6.420153 1.302112 8.905782 5.989290 17 C 6.036140 8.041209 2.304751 7.783206 7.354323 18 C 5.227425 7.340835 1.379543 6.884184 6.530636 19 C 8.097178 10.231464 6.482716 1.179286 8.941024 20 C 5.573492 7.804554 2.463080 5.409388 6.794657 21 C 6.452542 8.708710 3.725871 4.849099 7.635027 22 C 7.145733 9.398809 4.870028 3.524881 8.216077 23 C 7.060188 9.263851 5.079305 2.615707 8.029475 24 C 6.262327 8.414981 4.245661 3.532673 7.228916 25 C 5.469053 7.647488 2.867116 4.855586 6.572601 26 C 4.022217 4.289123 4.426271 11.329060 4.616023 27 C 4.377969 4.341099 5.197774 11.519299 4.703265 28 C 5.447755 4.886871 6.548919 12.837591 5.529535 29 C 6.135301 5.357435 7.215253 13.911849 6.207892 30 C 5.887425 5.310934 6.685154 13.764131 6.141368 31 C 4.898774 4.797819 5.352723 12.536968 5.395420 32 H 2.098481 2.150216 6.343207 9.478632 1.080546 33 H 3.232301 2.147095 6.108166 12.148045 3.146128 34 H 3.210166 4.939081 1.961957 8.149583 4.316347 35 H 5.107971 6.116636 3.317020 10.948622 6.147511 36 H 6.902302 8.936089 3.346780 7.739043 8.209560 37 H 6.825901 9.041819 4.065106 5.650638 8.037370 38 H 7.963692 10.200792 5.827777 3.499005 9.003555 39 H 6.518081 8.548141 4.886091 3.513194 7.356170 40 H 5.086002 7.145297 2.522275 5.669958 6.159238 41 H 4.168622 4.401150 4.949873 10.726911 4.500114 42 H 7.075090 6.070027 8.290108 14.916957 7.021897 43 H 6.682601 5.995605 7.441251 14.666857 6.915233 44 H 3.256468 3.977072 4.035250 10.850463 4.123464 45 H 2.504460 4.191136 2.720394 9.083888 3.741679 46 H 5.626772 6.878744 3.008342 9.700744 6.615367 47 H 6.646078 7.869856 3.489464 10.622465 7.720275 48 H 6.078361 6.860681 4.189208 11.373328 6.939903 11 12 13 14 15 11 C 0.000000 12 C 2.524890 0.000000 13 C 3.335763 1.553278 0.000000 14 C 4.763097 2.553075 1.564821 0.000000 15 C 5.833440 3.922739 2.559351 1.535278 0.000000 16 C 5.436291 2.965370 2.521611 1.506222 2.488545 17 C 7.205907 4.764397 4.809727 3.916847 4.689673 18 C 6.640351 4.341415 4.257306 3.670121 4.366711 19 C 10.233418 8.848860 8.880878 8.911734 9.297340 20 C 7.324095 5.295808 5.260351 4.933026 5.505932 21 C 8.290390 6.312932 6.488819 6.137398 6.796920 22 C 9.143530 7.376656 7.547870 7.333570 7.915003 23 C 9.130993 7.565054 7.580854 7.529687 7.959639 24 C 8.261474 6.740997 6.562699 6.590891 6.896740 25 C 7.315892 5.564366 5.319091 5.232534 5.583390 26 C 3.218951 2.513010 1.526363 2.536405 3.004771 27 C 3.593711 3.570036 2.532699 3.623957 3.673778 28 C 4.235134 4.704987 3.806481 4.774372 4.679886 29 C 4.550899 5.063174 4.349852 5.130742 5.129908 30 C 4.254715 4.380523 3.848703 4.428383 4.671931 31 C 3.595668 3.105091 2.562883 3.126878 3.638277 32 H 3.129095 4.455471 5.201126 6.627648 7.603417 33 H 1.080594 2.859356 3.520340 4.817498 5.831091 34 H 4.309658 2.636064 1.924373 2.510210 3.098513 35 H 4.893178 2.759258 2.167032 1.092615 2.156024 36 H 8.128847 5.720841 5.868076 4.953987 5.691250 37 H 8.540280 6.465998 6.777963 6.301610 7.073615 38 H 9.971924 8.229107 8.504158 8.263134 8.895697 39 H 8.502598 7.200756 6.906269 7.067392 7.237115 40 H 6.781749 5.099000 4.615597 4.611351 4.805420 41 H 3.884282 3.809216 2.723250 3.863321 3.816532 42 H 5.377160 6.108315 5.432684 6.182170 6.097333 43 H 4.917970 5.062183 4.697684 5.103945 5.389191 44 H 2.748449 1.090718 2.189428 2.819394 4.237588 45 H 3.311860 1.090508 2.179906 2.758608 4.192849 46 H 5.997114 4.213306 2.776155 2.167435 1.091804 47 H 6.796547 4.720049 3.511669 2.173051 1.092586 48 H 5.800116 4.245509 2.823114 2.173367 1.092268 16 17 18 19 20 16 C 0.000000 17 C 2.431987 0.000000 18 C 2.226662 1.365860 0.000000 19 C 7.735590 6.618309 5.704906 0.000000 20 C 3.596299 2.538002 1.474850 4.230126 0.000000 21 C 4.716186 3.035135 2.503659 3.720458 1.399715 22 C 5.971711 4.413006 3.775763 2.453729 2.420814 23 C 6.316340 5.206227 4.268479 1.436435 2.793695 24 C 5.537155 4.941250 3.764647 2.456064 2.420361 25 C 4.155179 3.758055 2.486685 3.722877 1.399188 26 C 3.865237 6.240220 5.751054 10.259799 6.753364 27 C 4.881463 7.243455 6.564511 10.515260 7.378364 28 C 6.136754 8.535578 7.918117 11.854506 8.760518 29 C 6.582627 8.985428 8.554044 12.889488 9.546182 30 C 5.871079 8.203588 7.952657 12.690996 9.078795 31 C 4.524590 6.837655 6.593814 11.442775 7.743046 32 H 6.780277 7.963129 7.051538 8.729649 7.103209 33 H 5.699322 7.609245 7.177572 11.151536 8.014101 34 H 2.483646 4.227689 3.206992 7.074422 3.795006 35 H 2.119770 4.263626 4.327517 9.787920 5.697328 36 H 3.490888 1.079661 2.207025 6.614938 2.938128 37 H 4.821486 2.751804 2.728521 4.585334 2.160221 38 H 6.859255 5.079703 4.649966 2.671995 3.404301 39 H 6.179283 5.878816 4.633876 2.676080 3.403700 40 H 3.776988 4.023926 2.685202 4.596893 2.149607 41 H 4.903523 7.150492 6.297321 9.765872 6.925868 42 H 7.647619 10.052890 9.632100 13.910529 10.618929 43 H 6.513415 8.757892 8.647885 13.576053 9.848193 44 H 3.362751 5.091910 4.943868 9.747153 6.041786 45 H 2.569168 3.912804 3.486889 7.982704 4.392701 46 H 2.772965 4.816029 4.213575 8.617984 5.119121 47 H 2.699584 4.508416 4.423605 9.492817 5.622841 48 H 3.440739 5.720590 5.418666 10.269641 6.548695 21 22 23 24 25 21 C 0.000000 22 C 1.385581 0.000000 23 C 2.407950 1.399183 0.000000 24 C 2.786830 2.424044 1.398510 0.000000 25 C 2.412648 2.787797 2.408510 1.386260 0.000000 26 C 8.005645 9.041131 8.999375 7.908442 6.708945 27 C 8.690541 9.593624 9.353538 8.149549 7.074855 28 C 10.073551 10.977705 10.716663 9.493775 8.442467 29 C 10.819498 11.822569 11.689583 10.524099 9.392438 30 C 10.285300 11.387373 11.416713 10.346315 9.126995 31 C 8.926429 10.052053 10.139934 9.119032 7.868183 32 H 7.851773 8.260800 7.966381 7.221266 6.761706 33 H 9.011214 9.951967 9.996756 9.107504 8.077931 34 H 5.111848 5.991183 5.824610 4.711699 3.538296 35 H 6.788972 8.056490 8.383213 7.533081 6.162366 36 H 2.940338 4.261595 5.274612 5.282165 4.281139 37 H 1.084627 2.133792 3.386040 3.871134 3.400214 38 H 2.148105 1.083960 2.155311 3.405191 3.871718 39 H 3.870827 3.405367 2.154745 1.084014 2.148328 40 H 3.393703 3.871341 3.391789 2.143438 1.083557 41 H 8.258551 9.047521 8.674764 7.416545 6.442517 42 H 11.898148 12.890576 12.730368 11.545632 10.435266 43 H 11.006079 12.159907 12.273617 11.250992 9.999555 44 H 6.974510 8.118221 8.434259 7.683549 6.469176 45 H 5.310003 6.390387 6.680749 5.979016 4.813480 46 H 6.477474 7.467897 7.343006 6.183512 4.949023 47 H 6.828162 7.989519 8.137663 7.164898 5.844642 48 H 7.852845 8.957737 8.954725 7.842367 6.557921 26 27 28 29 30 26 C 0.000000 27 C 1.393568 0.000000 28 C 2.405969 1.385574 0.000000 29 C 2.823933 2.428391 1.385256 0.000000 30 C 2.442611 2.786366 2.382023 1.390389 0.000000 31 C 1.394788 2.379284 2.721529 2.393430 1.384098 32 H 5.591640 5.542345 6.338676 7.105173 7.144257 33 H 3.025114 3.491486 3.869596 3.871929 3.445236 34 H 3.196978 3.606598 4.991465 5.875411 5.635550 35 H 2.751187 4.029197 4.986796 5.044233 4.092142 36 H 7.292773 8.318018 9.604804 10.023427 9.196481 37 H 8.301305 9.126283 10.493542 11.124039 10.465556 38 H 10.011062 10.608696 11.993034 12.806601 12.325042 39 H 8.136836 8.193930 9.486844 10.611093 10.574706 40 H 5.906499 6.156433 7.503457 8.504531 8.331494 41 H 2.145047 1.081625 2.146938 3.403148 3.867894 42 H 3.906888 3.403538 2.146243 1.083171 2.163076 43 H 3.409573 3.869330 3.378870 2.163068 1.083477 44 H 2.744182 3.984546 4.918292 4.972975 4.043282 45 H 3.461508 4.474378 5.694840 6.120342 5.425282 46 H 3.332966 3.671131 4.768441 5.482730 5.261962 47 H 4.011522 4.733649 5.659899 5.992950 5.439426 48 H 2.668897 3.191220 3.946550 4.274740 3.893706 31 32 33 34 35 31 C 0.000000 32 H 6.436574 0.000000 33 H 2.988937 4.160213 0.000000 34 H 4.436081 4.951712 4.877583 0.000000 35 H 2.818699 7.128794 4.744569 3.510079 0.000000 36 H 7.833281 8.769307 8.539594 5.266239 5.209138 37 H 9.085931 8.322292 9.195873 5.645338 6.799594 38 H 10.975809 9.004841 10.785561 7.012395 8.923064 39 H 9.422580 7.255449 9.373661 4.990870 8.072269 40 H 7.129891 6.415838 7.501445 2.758700 5.625014 41 H 3.366695 5.196225 4.061366 3.163393 4.510952 42 H 3.386792 7.872462 4.636837 6.928231 6.051315 43 H 2.135063 7.936553 3.979916 6.557449 4.566164 44 H 2.807909 5.157517 2.720183 3.623830 2.581083 45 H 4.107372 4.588186 3.806658 2.526283 3.071357 46 H 4.270506 7.361072 6.150118 2.665875 3.061145 47 H 4.446761 8.570540 6.763026 3.915991 2.517658 48 H 3.095286 7.835010 5.634664 3.758128 2.474673 36 37 38 39 40 36 H 0.000000 37 H 2.331161 0.000000 38 H 4.727961 2.459731 0.000000 39 H 6.294117 4.955067 4.298978 0.000000 40 H 4.747481 4.295834 4.955266 2.474453 0.000000 41 H 8.226228 8.806418 10.085676 7.357496 5.477310 42 H 11.086880 12.207165 13.878861 11.592562 9.527843 43 H 9.700960 11.101688 13.064864 11.532605 9.246980 44 H 5.980254 6.980753 8.913578 8.204974 6.053176 45 H 4.817130 5.420553 7.203691 6.550794 4.523062 46 H 5.828893 6.911773 8.495238 6.407940 4.062023 47 H 5.403092 7.015220 8.924183 7.579874 5.174021 48 H 6.720032 8.130859 9.948226 8.107316 5.716764 41 42 43 44 45 41 H 0.000000 42 H 4.287275 0.000000 43 H 4.950930 2.521086 0.000000 44 H 4.468214 5.970351 4.522025 0.000000 45 H 4.545488 7.176085 6.078634 1.773809 0.000000 46 H 3.500783 6.442567 6.100152 4.763829 4.399096 47 H 4.894436 6.911882 6.025438 4.924028 4.848768 48 H 3.539484 5.175375 4.598420 4.434943 4.752585 46 47 48 46 H 0.000000 47 H 1.776510 0.000000 48 H 1.773453 1.772282 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323917 0.0732806 0.0655528 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1035604458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0611049444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.001195 0.000585 -0.000745 Rot= 1.000000 -0.000031 -0.000033 0.000030 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2380 855. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2210 1157. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98625890 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016092 -0.000131119 -0.000016542 2 9 0.000044909 0.000040488 0.000019669 3 9 0.000031738 0.000043737 0.000026558 4 8 -0.000047284 0.000015341 0.000110001 5 7 -0.000048915 -0.000135159 -0.000028595 6 7 -0.000140955 -0.000083562 0.000123243 7 7 0.000102919 -0.000012885 -0.000138406 8 7 -0.000001061 0.000240717 -0.000057387 9 7 -0.030778263 0.017325505 -0.028317121 10 6 0.000087818 0.000144742 -0.000082995 11 6 -0.000038317 0.000099081 0.000047037 12 6 0.000145802 -0.000039456 0.000086968 13 6 -0.000013247 -0.000481260 -0.000537190 14 6 0.000114848 0.000267931 0.000162425 15 6 -0.000001249 -0.000037038 0.000048499 16 6 0.000052982 -0.000087186 0.000129924 17 6 0.000022475 0.000135188 0.000197472 18 6 0.000009347 -0.000116915 -0.000137364 19 6 0.030021462 -0.017116576 0.027785196 20 6 0.000064165 0.000195805 -0.000078244 21 6 0.000018676 -0.000109506 0.000149628 22 6 -0.000255633 0.000226829 0.000147429 23 6 0.000775825 -0.000324160 0.000609510 24 6 0.000047455 -0.000147187 -0.000371679 25 6 0.000245669 0.000079063 0.000050562 26 6 0.000052812 0.000321392 0.000088226 27 6 -0.000119596 -0.000059397 0.000009606 28 6 -0.000006979 0.000006403 -0.000017971 29 6 -0.000039655 -0.000094216 -0.000028819 30 6 -0.000018877 -0.000088914 -0.000042557 31 6 -0.000025700 -0.000151995 -0.000009135 32 1 -0.000023523 -0.000017168 0.000036500 33 1 0.000024007 0.000054071 0.000010287 34 1 0.000054472 0.000040585 0.000102160 35 1 -0.000043579 -0.000050845 0.000001364 36 1 -0.000103049 -0.000024312 -0.000058335 37 1 -0.000009693 -0.000058635 0.000000946 38 1 -0.000033474 0.000005062 -0.000019509 39 1 -0.000037582 -0.000010483 -0.000035090 40 1 -0.000030746 -0.000054702 0.000002724 41 1 0.000037982 0.000058067 0.000015326 42 1 0.000039211 0.000088613 0.000035709 43 1 0.000003683 0.000015774 0.000013945 44 1 -0.000044299 -0.000037832 0.000003885 45 1 -0.000070518 0.000052940 0.000010440 46 1 0.000000890 -0.000000999 -0.000005894 47 1 -0.000019909 0.000023325 -0.000032307 48 1 -0.000030954 -0.000009153 -0.000010098 ------------------------------------------------------------------- Cartesian Forces: Max 0.030778263 RMS 0.005282594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045269293 RMS 0.002809151 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 173 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00319452 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27897 0.00000 0.00000 0.00000 0.00000 3.27897 R2 3.24801 -0.00004 0.00000 -0.00004 -0.00004 3.24797 R3 2.56260 -0.00002 0.00000 -0.00002 -0.00002 2.56259 R4 2.53654 0.00000 0.00000 0.00000 0.00000 2.53654 R5 2.64991 0.00001 0.00000 0.00001 0.00001 2.64993 R6 1.83758 0.00007 0.00000 0.00007 0.00007 1.83765 R7 2.55472 -0.00002 0.00000 -0.00002 -0.00002 2.55470 R8 2.54305 0.00015 0.00000 0.00016 0.00016 2.54321 R9 2.73165 -0.00001 0.00000 -0.00001 -0.00001 2.73164 R10 2.49363 0.00017 0.00000 0.00019 0.00019 2.49382 R11 2.56904 0.00002 0.00000 0.00002 0.00002 2.56906 R12 2.49323 0.00005 0.00000 0.00005 0.00005 2.49328 R13 2.46064 -0.00016 0.00000 -0.00018 -0.00018 2.46046 R14 2.60696 -0.00003 0.00000 -0.00003 -0.00003 2.60693 R15 2.22853 -0.04527 0.00000 -0.05000 -0.05000 2.17853 R16 2.04194 -0.00001 0.00000 -0.00001 -0.00001 2.04193 R17 2.04203 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93527 0.00006 0.00000 0.00007 0.00007 2.93534 R19 2.06116 0.00001 0.00000 0.00001 0.00001 2.06117 R20 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R21 2.95708 -0.00012 0.00000 -0.00013 -0.00013 2.95695 R22 2.88441 -0.00004 0.00000 -0.00005 -0.00005 2.88436 R23 2.90125 0.00002 0.00000 0.00002 0.00002 2.90128 R24 2.84635 -0.00002 0.00000 -0.00002 -0.00002 2.84632 R25 2.06474 0.00000 0.00000 0.00000 0.00000 2.06475 R26 2.06321 0.00000 0.00000 0.00000 0.00000 2.06321 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06409 0.00001 0.00000 0.00001 0.00001 2.06409 R29 2.58110 0.00011 0.00000 0.00012 0.00012 2.58122 R30 2.04026 0.00001 0.00000 0.00001 0.00001 2.04027 R31 2.78706 -0.00003 0.00000 -0.00004 -0.00004 2.78703 R32 2.71447 -0.00093 0.00000 -0.00103 -0.00103 2.71344 R33 2.64508 0.00011 0.00000 0.00013 0.00013 2.64521 R34 2.64408 0.00012 0.00000 0.00013 0.00013 2.64421 R35 2.61837 -0.00014 0.00000 -0.00015 -0.00015 2.61822 R36 2.04965 -0.00001 0.00000 -0.00002 -0.00002 2.04963 R37 2.64407 0.00028 0.00000 0.00031 0.00031 2.64438 R38 2.04839 -0.00001 0.00000 -0.00001 -0.00001 2.04837 R39 2.64280 0.00028 0.00000 0.00031 0.00031 2.64311 R40 2.61965 -0.00015 0.00000 -0.00017 -0.00017 2.61948 R41 2.04849 -0.00002 0.00000 -0.00002 -0.00002 2.04847 R42 2.04763 -0.00001 0.00000 -0.00001 -0.00001 2.04761 R43 2.63346 -0.00006 0.00000 -0.00007 -0.00007 2.63339 R44 2.63577 -0.00009 0.00000 -0.00010 -0.00010 2.63567 R45 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61775 -0.00002 0.00000 -0.00002 -0.00002 2.61773 R48 2.62745 -0.00001 0.00000 -0.00002 -0.00002 2.62744 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61557 0.00000 0.00000 0.00000 0.00000 2.61557 R51 2.04747 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56235 0.00000 0.00000 0.00000 0.00000 1.56235 A2 1.86518 0.00004 0.00000 0.00005 0.00005 1.86522 A3 1.91288 -0.00002 0.00000 -0.00002 -0.00002 1.91286 A4 2.10794 -0.00004 0.00000 -0.00004 -0.00004 2.10790 A5 2.26016 0.00006 0.00000 0.00006 0.00006 2.26022 A6 1.78674 -0.00002 0.00000 -0.00002 -0.00002 1.78672 A7 1.78521 -0.00005 0.00000 -0.00005 -0.00005 1.78516 A8 1.95884 -0.00004 0.00000 -0.00004 -0.00004 1.95880 A9 2.01081 0.00004 0.00000 0.00004 0.00004 2.01086 A10 2.12253 -0.00006 0.00000 -0.00007 -0.00007 2.12246 A11 2.14982 0.00002 0.00000 0.00003 0.00003 2.14985 A12 1.92910 0.00005 0.00000 0.00005 0.00005 1.92915 A13 2.14381 0.00003 0.00000 0.00003 0.00003 2.14384 A14 2.21027 -0.00007 0.00000 -0.00008 -0.00008 2.21019 A15 1.95431 0.00001 0.00000 0.00002 0.00002 1.95432 A16 1.90504 0.00002 0.00000 0.00003 0.00003 1.90506 A17 1.85585 0.00000 0.00000 0.00001 0.00001 1.85586 A18 1.93005 -0.00006 0.00000 -0.00007 -0.00007 1.92998 A19 1.91717 0.00005 0.00000 0.00005 0.00005 1.91723 A20 1.89932 -0.00003 0.00000 -0.00003 -0.00003 1.89928 A21 1.91597 -0.00004 0.00000 -0.00004 -0.00004 1.91593 A22 1.92841 0.00010 0.00000 0.00011 0.00011 1.92852 A23 1.86671 0.00005 0.00000 0.00006 0.00006 1.86677 A24 1.91860 -0.00014 0.00000 -0.00016 -0.00016 1.91844 A25 1.90889 -0.00005 0.00000 -0.00005 -0.00005 1.90883 A26 1.92456 0.00008 0.00000 0.00009 0.00009 1.92465 A27 1.94236 0.00007 0.00000 0.00008 0.00008 1.94244 A28 1.92639 0.00009 0.00000 0.00010 0.00010 1.92649 A29 1.88399 -0.00004 0.00000 -0.00004 -0.00004 1.88395 A30 1.91647 -0.00014 0.00000 -0.00016 -0.00016 1.91631 A31 1.90408 -0.00002 0.00000 -0.00002 -0.00002 1.90406 A32 1.88937 0.00004 0.00000 0.00004 0.00004 1.88941 A33 1.92052 0.00001 0.00000 0.00001 0.00001 1.92053 A34 1.92746 0.00000 0.00000 -0.00001 -0.00001 1.92745 A35 1.92822 0.00001 0.00000 0.00001 0.00001 1.92823 A36 1.89952 0.00001 0.00000 0.00001 0.00001 1.89953 A37 1.89512 0.00000 0.00000 0.00000 0.00000 1.89512 A38 1.89229 -0.00003 0.00000 -0.00003 -0.00003 1.89226 A39 1.98429 0.00007 0.00000 0.00007 0.00007 1.98437 A40 2.14242 0.00004 0.00000 0.00004 0.00004 2.14246 A41 2.15644 -0.00011 0.00000 -0.00012 -0.00012 2.15632 A42 1.92643 -0.00007 0.00000 -0.00008 -0.00008 1.92635 A43 2.11225 -0.00007 0.00000 -0.00008 -0.00008 2.11218 A44 2.24436 0.00014 0.00000 0.00015 0.00015 2.24451 A45 1.99269 0.00004 0.00000 0.00005 0.00005 1.99274 A46 2.08134 0.00000 0.00000 0.00000 0.00000 2.08134 A47 2.20915 -0.00004 0.00000 -0.00005 -0.00005 2.20910 A48 2.11396 -0.00001 0.00000 -0.00001 -0.00001 2.11395 A49 2.09079 -0.00007 0.00000 -0.00008 -0.00008 2.09072 A50 2.07840 0.00008 0.00000 0.00009 0.00009 2.07848 A51 2.10691 0.00000 0.00000 0.00000 0.00000 2.10691 A52 2.09926 0.00001 0.00000 0.00001 0.00001 2.09927 A53 2.07680 -0.00001 0.00000 -0.00001 -0.00001 2.07679 A54 2.08904 -0.00008 0.00000 -0.00009 -0.00009 2.08895 A55 2.10119 0.00000 0.00000 0.00000 0.00000 2.10119 A56 2.09288 0.00008 0.00000 0.00008 0.00008 2.09297 A57 2.09149 0.00002 0.00000 0.00002 0.00002 2.09152 A58 2.09560 -0.00009 0.00000 -0.00010 -0.00010 2.09551 A59 2.09607 0.00007 0.00000 0.00007 0.00007 2.09615 A60 2.08984 -0.00009 0.00000 -0.00010 -0.00010 2.08974 A61 2.09288 0.00009 0.00000 0.00010 0.00010 2.09297 A62 2.10047 0.00000 0.00000 0.00000 0.00000 2.10048 A63 2.10606 0.00002 0.00000 0.00002 0.00002 2.10608 A64 2.08410 -0.00001 0.00000 -0.00001 -0.00001 2.08409 A65 2.09302 -0.00001 0.00000 -0.00001 -0.00001 2.09302 A66 2.09865 -0.00001 0.00000 -0.00001 -0.00001 2.09864 A67 2.13953 0.00001 0.00000 0.00001 0.00001 2.13953 A68 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 A69 2.09318 0.00002 0.00000 0.00002 0.00002 2.09320 A70 2.08750 0.00000 0.00000 0.00000 0.00000 2.08750 A71 2.10248 -0.00002 0.00000 -0.00002 -0.00002 2.10246 A72 2.07084 0.00000 0.00000 0.00000 0.00000 2.07084 A73 2.07562 0.00002 0.00000 0.00002 0.00002 2.07564 A74 2.13672 -0.00001 0.00000 -0.00002 -0.00002 2.13671 A75 2.06345 -0.00002 0.00000 -0.00002 -0.00002 2.06343 A76 2.09967 0.00002 0.00000 0.00002 0.00002 2.09970 A77 2.12005 0.00000 0.00000 0.00000 0.00000 2.12005 A78 2.08100 0.00001 0.00000 0.00001 0.00001 2.08100 A79 2.11961 0.00001 0.00000 0.00001 0.00001 2.11961 A80 2.08258 -0.00001 0.00000 -0.00001 -0.00001 2.08257 A81 2.08457 -0.00001 0.00000 -0.00001 -0.00001 2.08455 A82 2.05112 0.00001 0.00000 0.00001 0.00001 2.05113 A83 2.14747 0.00000 0.00000 0.00000 0.00000 2.14747 A84 3.13591 0.00032 0.00000 0.00035 0.00035 3.13626 A85 3.14556 -0.00015 0.00000 -0.00016 -0.00016 3.14540 D1 0.00015 0.00000 0.00000 0.00000 0.00000 0.00014 D2 3.13318 -0.00011 0.00000 -0.00012 -0.00012 3.13306 D3 0.00988 -0.00008 0.00000 -0.00009 -0.00009 0.00978 D4 -3.11523 0.00011 0.00000 0.00012 0.00012 -3.11510 D5 1.21892 -0.00009 0.00000 -0.00010 -0.00010 1.21882 D6 -0.89993 0.00005 0.00000 0.00005 0.00005 -0.89988 D7 -2.99497 -0.00014 0.00000 -0.00015 -0.00015 -2.99512 D8 0.00701 -0.00004 0.00000 -0.00004 -0.00004 0.00696 D9 3.08360 -0.00002 0.00000 -0.00002 -0.00002 3.08358 D10 -0.00909 0.00007 0.00000 0.00007 0.00007 -0.00902 D11 3.13714 0.00003 0.00000 0.00003 0.00003 3.13717 D12 -3.07830 0.00005 0.00000 0.00005 0.00005 -3.07825 D13 0.06793 0.00001 0.00000 0.00001 0.00001 0.06794 D14 -1.60386 -0.00006 0.00000 -0.00006 -0.00006 -1.60392 D15 2.53638 -0.00001 0.00000 -0.00001 -0.00001 2.53637 D16 0.49021 0.00002 0.00000 0.00002 0.00002 0.49023 D17 1.45835 -0.00003 0.00000 -0.00004 -0.00004 1.45832 D18 -0.68459 0.00002 0.00000 0.00002 0.00002 -0.68457 D19 -2.73076 0.00004 0.00000 0.00004 0.00004 -2.73072 D20 -0.00293 0.00000 0.00000 0.00000 0.00000 -0.00294 D21 3.13206 0.00000 0.00000 0.00000 0.00000 3.13207 D22 -0.00226 0.00004 0.00000 0.00005 0.00005 -0.00222 D23 -3.13714 0.00004 0.00000 0.00004 0.00004 -3.13711 D24 0.00670 -0.00006 0.00000 -0.00007 -0.00007 0.00663 D25 -3.13975 -0.00002 0.00000 -0.00002 -0.00002 -3.13978 D26 -0.01016 0.00009 0.00000 0.00010 0.00010 -0.01006 D27 3.14008 0.00019 0.00000 0.00021 0.00021 3.14029 D28 0.01827 -0.00016 0.00000 -0.00017 -0.00017 0.01809 D29 -3.12678 -0.00028 0.00000 -0.00031 -0.00031 -3.12709 D30 0.92844 0.00002 0.00000 0.00002 0.00002 0.92847 D31 3.05316 0.00003 0.00000 0.00003 0.00003 3.05320 D32 -1.11463 0.00001 0.00000 0.00001 0.00001 -1.11462 D33 3.05713 0.00002 0.00000 0.00002 0.00002 3.05715 D34 -1.10133 0.00003 0.00000 0.00003 0.00003 -1.10130 D35 1.01406 0.00001 0.00000 0.00001 0.00001 1.01407 D36 -1.12940 -0.00003 0.00000 -0.00003 -0.00003 -1.12943 D37 0.99532 -0.00002 0.00000 -0.00002 -0.00002 0.99530 D38 3.11071 -0.00004 0.00000 -0.00004 -0.00004 3.11067 D39 -1.02620 -0.00012 0.00000 -0.00013 -0.00013 -1.02633 D40 1.10631 -0.00019 0.00000 -0.00021 -0.00021 1.10610 D41 -3.11512 -0.00011 0.00000 -0.00012 -0.00012 -3.11525 D42 3.13970 -0.00004 0.00000 -0.00005 -0.00005 3.13965 D43 -1.01098 -0.00012 0.00000 -0.00013 -0.00013 -1.01111 D44 1.05078 -0.00004 0.00000 -0.00004 -0.00004 1.05073 D45 1.03374 0.00006 0.00000 0.00006 0.00006 1.03380 D46 -3.11694 -0.00002 0.00000 -0.00002 -0.00002 -3.11696 D47 -1.05519 0.00006 0.00000 0.00007 0.00007 -1.05512 D48 -0.02546 0.00000 0.00000 0.00001 0.00001 -0.02545 D49 -3.13309 -0.00001 0.00000 -0.00001 -0.00001 -3.13311 D50 2.04845 -0.00004 0.00000 -0.00004 -0.00004 2.04841 D51 -1.05919 -0.00005 0.00000 -0.00006 -0.00006 -1.05924 D52 -2.12296 -0.00019 0.00000 -0.00021 -0.00021 -2.12317 D53 1.05259 -0.00021 0.00000 -0.00023 -0.00023 1.05236 D54 1.00280 0.00003 0.00000 0.00003 0.00003 1.00283 D55 3.10020 0.00005 0.00000 0.00005 0.00005 3.10025 D56 -1.08962 0.00001 0.00000 0.00002 0.00002 -1.08961 D57 -1.13543 -0.00004 0.00000 -0.00004 -0.00004 -1.13547 D58 0.96197 -0.00002 0.00000 -0.00002 -0.00002 0.96195 D59 3.05533 -0.00005 0.00000 -0.00005 -0.00005 3.05528 D60 3.07976 0.00001 0.00000 0.00001 0.00001 3.07977 D61 -1.10603 0.00003 0.00000 0.00003 0.00003 -1.10599 D62 0.98734 0.00000 0.00000 0.00000 0.00000 0.98733 D63 2.36544 0.00000 0.00000 0.00000 0.00000 2.36544 D64 -0.78557 -0.00011 0.00000 -0.00013 -0.00013 -0.78569 D65 -1.77008 0.00005 0.00000 0.00006 0.00006 -1.77002 D66 1.36210 -0.00006 0.00000 -0.00007 -0.00007 1.36203 D67 0.30698 -0.00003 0.00000 -0.00003 -0.00003 0.30695 D68 -2.84402 -0.00014 0.00000 -0.00016 -0.00016 -2.84418 D69 -0.01778 0.00015 0.00000 0.00017 0.00017 -0.01762 D70 3.12757 0.00028 0.00000 0.00031 0.00031 3.12788 D71 3.10573 -0.00006 0.00000 -0.00007 -0.00007 3.10566 D72 -0.03211 0.00006 0.00000 0.00007 0.00007 -0.03204 D73 2.83142 0.00013 0.00000 0.00015 0.00015 2.83156 D74 -0.30033 -0.00005 0.00000 -0.00005 -0.00005 -0.30038 D75 -0.31411 0.00000 0.00000 0.00000 0.00000 -0.31411 D76 2.83734 -0.00018 0.00000 -0.00020 -0.00020 2.83713 D77 3.14008 -0.00019 0.00000 -0.00021 -0.00021 3.13988 D78 -0.02398 -0.00012 0.00000 -0.00013 -0.00013 -0.02411 D79 -0.01129 -0.00001 0.00000 -0.00001 -0.00001 -0.01130 D80 3.10783 0.00006 0.00000 0.00007 0.00007 3.10789 D81 3.13717 0.00025 0.00000 0.00028 0.00028 3.13745 D82 -0.00452 0.00010 0.00000 0.00011 0.00011 -0.00441 D83 0.00523 0.00007 0.00000 0.00008 0.00008 0.00531 D84 -3.13646 -0.00008 0.00000 -0.00009 -0.00009 -3.13655 D85 0.00928 -0.00006 0.00000 -0.00007 -0.00007 0.00921 D86 3.13774 0.00004 0.00000 0.00004 0.00004 3.13779 D87 -3.11012 -0.00013 0.00000 -0.00014 -0.00014 -3.11027 D88 0.01834 -0.00003 0.00000 -0.00003 -0.00003 0.01831 D89 3.13447 0.00013 0.00000 0.00014 0.00014 3.13461 D90 -0.00116 0.00006 0.00000 0.00007 0.00007 -0.00109 D91 0.00594 0.00003 0.00000 0.00003 0.00003 0.00597 D92 -3.12968 -0.00004 0.00000 -0.00004 -0.00004 -3.12972 D93 -3.14043 -0.00006 0.00000 -0.00007 -0.00007 -3.14050 D94 0.00242 -0.00003 0.00000 -0.00004 -0.00004 0.00238 D95 -0.00482 0.00000 0.00000 0.00000 0.00000 -0.00481 D96 3.13803 0.00003 0.00000 0.00003 0.00003 3.13807 D97 0.00274 -0.00007 0.00000 -0.00008 -0.00008 0.00266 D98 -3.13876 0.00008 0.00000 0.00009 0.00009 -3.13867 D99 -3.14012 -0.00010 0.00000 -0.00011 -0.00011 -3.14023 D100 0.00157 0.00005 0.00000 0.00006 0.00006 0.00163 D101 -3.10948 0.00003 0.00000 0.00003 0.00003 -3.10945 D102 0.02580 -0.00005 0.00000 -0.00006 -0.00006 0.02574 D103 -0.00004 0.00004 0.00000 0.00005 0.00005 0.00001 D104 3.13524 -0.00004 0.00000 -0.00004 -0.00004 3.13520 D105 -0.02743 0.00004 0.00000 0.00005 0.00005 -0.02739 D106 3.10587 0.00001 0.00000 0.00001 0.00001 3.10588 D107 -3.13606 0.00003 0.00000 0.00003 0.00003 -3.13603 D108 -0.00276 -0.00001 0.00000 -0.00001 -0.00001 -0.00277 D109 -3.13981 -0.00009 0.00000 -0.00010 -0.00010 -3.13991 D110 0.00277 -0.00005 0.00000 -0.00005 -0.00005 0.00272 D111 0.00815 0.00000 0.00000 0.00000 0.00000 0.00814 D112 -3.13246 0.00004 0.00000 0.00004 0.00004 -3.13242 D113 3.13990 0.00005 0.00000 0.00006 0.00006 3.13995 D114 0.00010 -0.00001 0.00000 -0.00001 -0.00001 0.00009 D115 -0.00268 0.00001 0.00000 0.00001 0.00001 -0.00267 D116 3.14070 -0.00005 0.00000 -0.00006 -0.00006 3.14065 D117 -0.00010 0.00003 0.00000 0.00003 0.00003 -0.00007 D118 -3.14005 -0.00003 0.00000 -0.00004 -0.00004 -3.14008 D119 3.13968 0.00009 0.00000 0.00010 0.00010 3.13978 D120 -0.00027 0.00003 0.00000 0.00003 0.00003 -0.00024 D121 3.13631 -0.00006 0.00000 -0.00007 -0.00007 3.13624 D122 0.00286 -0.00003 0.00000 -0.00003 -0.00003 0.00282 D123 -0.00689 0.00000 0.00000 0.00000 0.00000 -0.00690 D124 -3.14034 0.00003 0.00000 0.00003 0.00003 -3.14031 Item Value Threshold Converged? Maximum Force 0.045269 0.000002 NO RMS Force 0.002809 0.000001 NO Maximum Displacement 0.033560 0.000006 NO RMS Displacement 0.003194 0.000004 NO Predicted change in Energy=-1.320909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998420 7.910382 6.654970 2 9 0 -2.016625 10.827186 2.859619 3 9 0 2.365932 9.490755 -0.034958 4 8 0 1.070434 8.380550 4.435543 5 7 0 1.132359 11.130708 5.106071 6 7 0 2.141696 10.853807 5.961737 7 7 0 2.753345 12.477991 4.510460 8 7 0 -0.515538 7.341577 6.471517 9 7 0 3.799097 4.374015 12.004868 10 6 0 3.085258 11.686761 5.564973 11 6 0 1.518784 12.093249 4.248521 12 6 0 -0.099469 10.375378 5.146190 13 6 0 -0.067380 9.159382 4.180217 14 6 0 -1.366629 8.305114 4.355217 15 6 0 -1.368996 7.094149 3.411463 16 6 0 -1.500680 7.840436 5.781672 17 6 0 -2.216792 7.221299 8.021836 18 6 0 -0.897272 6.994849 7.751030 19 6 0 3.012030 4.814643 11.286967 20 6 0 0.104971 6.430444 8.674113 21 6 0 -0.116869 6.406123 10.055990 22 6 0 0.829571 5.872026 10.915413 23 6 0 2.025299 5.361062 10.398386 24 6 0 2.262128 5.388790 9.020185 25 6 0 1.305387 5.919048 8.168747 26 6 0 0.048002 9.658102 2.742278 27 6 0 1.164550 9.333470 1.974250 28 6 0 1.280721 9.821194 0.682565 29 6 0 0.319888 10.636500 0.107261 30 6 0 -0.799220 10.968033 0.862802 31 6 0 -0.914319 10.476914 2.151709 32 1 0 4.046197 11.729926 6.057219 33 1 0 0.875971 12.475677 3.468636 34 1 0 0.933013 7.954753 5.298942 35 1 0 -2.222623 8.942475 4.121000 36 1 0 -2.764369 7.009958 8.928022 37 1 0 -1.026756 6.825699 10.471273 38 1 0 0.653811 5.859106 11.984942 39 1 0 3.190828 4.995155 8.623155 40 1 0 1.484537 5.939579 7.100306 41 1 0 1.938388 8.705757 2.395040 42 1 0 0.446134 10.999244 -0.905526 43 1 0 -1.583146 11.600841 0.464132 44 1 0 -0.932500 11.036197 4.903176 45 1 0 -0.213447 10.028952 6.173908 46 1 0 -0.484902 6.478917 3.590081 47 1 0 -2.261339 6.485160 3.574551 48 1 0 -1.360405 7.421676 2.369489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886344 0.000000 3 F 8.719460 5.419541 0.000000 4 O 4.658592 4.242581 4.785003 0.000000 5 N 5.461953 3.880048 5.535460 2.831397 0.000000 6 N 5.963650 5.188013 6.153742 3.097398 1.351887 7 N 7.651456 5.310655 5.452934 4.430217 2.190324 8 N 2.553800 5.239136 7.433442 2.782079 4.351726 9 N 9.345241 12.613550 13.160259 8.988471 10.017874 10 C 7.242946 5.838409 6.057978 4.033133 2.081730 11 C 6.610031 4.003884 5.083191 3.744347 1.345809 12 C 4.093476 3.017951 5.805605 2.419304 1.445521 13 C 4.034278 2.885326 4.878372 1.402280 2.486505 14 C 2.847353 3.003358 5.883145 2.439553 3.846129 15 C 3.720430 3.828775 5.618828 2.941834 5.042051 16 C 1.735156 4.210139 7.176867 2.952018 4.267930 17 C 1.718749 6.300077 9.542731 5.001121 5.916247 18 C 2.540545 6.313926 8.803389 4.096888 5.312301 19 C 8.195395 11.509050 12.266599 7.964138 9.034894 20 C 3.987253 7.592157 9.503966 4.764505 5.989902 21 C 4.704579 8.656941 10.840041 6.074330 6.955859 22 C 6.079455 9.876753 11.634699 6.952656 7.841803 23 C 6.763871 10.151289 11.226089 6.751635 7.880023 24 C 6.294921 9.264797 9.941454 5.602652 7.040333 25 C 4.977920 7.956911 9.010141 4.477836 6.047423 26 C 5.257792 2.375544 3.621304 2.354709 2.988631 27 C 6.423756 3.624215 2.346268 2.640999 3.611011 28 C 7.591566 4.077263 1.342279 4.025484 4.615652 29 C 7.830414 3.615401 2.349309 4.938285 5.088462 30 C 6.909046 2.342902 3.606454 4.791153 4.665061 31 C 5.586584 1.356063 4.063750 3.681016 3.653025 32 H 8.035723 6.913566 6.704610 4.764800 3.123171 33 H 6.782739 3.384603 4.837862 4.212219 2.134448 34 H 4.158959 4.785555 5.732630 0.972443 3.188045 35 H 2.843956 2.277203 6.215097 3.355431 4.124880 36 H 2.456075 7.208042 10.621175 6.063547 6.839034 37 H 4.430368 8.656155 11.357541 6.576154 7.209735 38 H 6.779021 10.727748 12.672736 7.970237 8.679728 39 H 7.118924 9.713316 9.790495 5.787319 7.365608 40 H 4.917244 7.357328 8.018710 3.637415 5.572147 41 H 6.568995 4.512030 2.589190 2.241150 3.725554 42 H 8.863810 4.502344 2.592114 5.981165 6.052065 43 H 7.344996 2.554369 4.505193 5.760544 5.398388 44 H 4.136125 2.322744 6.136221 3.359000 2.076955 45 H 3.532115 3.856572 6.744840 2.717995 2.040916 46 H 4.214310 4.667675 5.508115 2.598092 5.152952 47 H 3.473259 4.407289 6.593467 3.928679 5.953474 48 H 4.613813 3.502620 4.893674 3.331215 5.240197 6 7 8 9 10 6 N 0.000000 7 N 2.262363 0.000000 8 N 4.433569 6.396412 0.000000 9 N 9.014107 11.087568 7.618430 0.000000 10 C 1.319675 1.359488 5.715608 9.770265 0.000000 11 C 2.204392 1.319386 5.626595 11.177984 2.086173 12 C 2.432453 3.600511 3.336699 9.912449 3.469523 13 C 3.305285 4.367919 2.958938 9.953620 4.271337 14 C 4.624401 5.866105 2.476184 10.032718 5.719995 15 C 5.741419 6.869297 3.186463 10.390136 6.750561 16 C 4.730722 6.420251 1.302018 8.878732 5.989324 17 C 6.036186 8.041445 2.304825 7.756449 7.354472 18 C 5.227663 7.341195 1.379527 6.857098 6.530960 19 C 8.098584 10.233028 6.482105 1.152827 8.942739 20 C 5.574171 7.805300 2.463051 5.382323 6.795420 21 C 6.453365 8.709685 3.725917 4.823109 7.635967 22 C 7.146938 9.400165 4.870021 3.499863 8.217450 23 C 7.061704 9.265441 5.079231 2.588707 8.031181 24 C 6.263787 8.416393 4.245528 3.507189 7.230524 25 C 5.470115 7.648489 2.867045 4.829238 6.573743 26 C 4.022211 4.289186 4.426183 11.304330 4.616057 27 C 4.377932 4.341041 5.197667 11.495666 4.703231 28 C 5.447680 4.886714 6.548818 12.814387 5.529431 29 C 6.135234 5.357328 7.215138 13.888005 6.207813 30 C 5.887374 5.310942 6.685009 13.739404 6.141348 31 C 4.898733 4.797893 5.352579 12.511851 5.395434 32 H 2.098529 2.150239 6.343396 9.462823 1.080543 33 H 3.232348 2.147076 6.108402 12.126370 3.146103 34 H 3.210098 4.939129 1.961942 8.124381 4.316343 35 H 5.107718 6.116520 3.316918 10.921874 6.147338 36 H 6.902427 8.936409 3.346883 7.713253 8.209794 37 H 6.826468 9.042613 4.065159 5.625970 8.038057 38 H 7.964914 10.202233 5.827774 3.478322 9.004971 39 H 6.519788 8.549765 4.885938 3.491675 7.358072 40 H 5.087027 7.146188 2.522157 5.644724 6.160330 41 H 4.168546 4.401012 4.949788 10.703972 4.500019 42 H 7.074983 6.069830 8.290001 14.893432 7.021753 43 H 6.682527 5.995609 7.441088 14.641863 6.915198 44 H 3.256455 3.977242 4.035315 10.826205 4.123541 45 H 2.504416 4.191265 2.720628 9.059742 3.741736 46 H 5.627026 6.879115 3.007955 9.674290 6.615729 47 H 6.646086 7.870007 3.489081 10.595096 7.720397 48 H 6.078526 6.860978 4.188896 11.346772 6.940172 11 12 13 14 15 11 C 0.000000 12 C 2.525001 0.000000 13 C 3.335890 1.553313 0.000000 14 C 4.763084 2.552906 1.564751 0.000000 15 C 5.833605 3.922683 2.559370 1.535289 0.000000 16 C 5.436372 2.965327 2.521631 1.506210 2.488408 17 C 7.206132 4.764516 4.809800 3.916826 4.689399 18 C 6.640677 4.341620 4.257303 3.669964 4.366260 19 C 10.234628 8.849426 8.880620 8.910959 9.295865 20 C 7.324759 5.296276 5.260409 4.932834 5.505322 21 C 8.291289 6.313591 6.489037 6.137335 6.796392 22 C 9.144730 7.377481 7.548118 7.333442 7.914325 23 C 9.132346 7.565948 7.581040 7.529443 7.958764 24 C 8.262634 6.741739 6.562717 6.590504 6.895729 25 C 7.316726 5.564922 5.319082 5.232208 5.582557 26 C 3.218992 2.512971 1.526337 2.536402 3.004921 27 C 3.593629 3.569946 2.532637 3.624002 3.674098 28 C 4.234968 4.704890 3.806434 4.774446 4.680241 29 C 4.550770 5.063087 4.349808 5.130773 5.130140 30 C 4.254686 4.380445 3.848643 4.428324 4.671969 31 C 3.595713 3.105029 2.562819 3.126779 3.638243 32 H 3.129091 4.455482 5.201187 6.627581 7.603602 33 H 1.080593 2.859532 3.520522 4.817560 5.831294 34 H 4.309718 2.636054 1.924438 2.510323 3.098784 35 H 4.893033 2.758988 2.166940 1.092617 2.156022 36 H 8.129144 5.721014 5.868170 4.953953 5.690921 37 H 8.541048 6.466575 6.778190 6.301612 7.073196 38 H 9.973211 8.229987 8.504450 8.263040 8.895034 39 H 8.503887 7.201538 6.906258 7.066932 7.235987 40 H 6.782442 5.099408 4.615463 4.610902 4.804503 41 H 3.884142 3.809110 2.723185 3.863411 3.816960 42 H 5.376954 6.108204 5.432640 6.182222 6.097611 43 H 4.917930 5.062087 4.697612 5.103846 5.389146 44 H 2.748586 1.090724 2.189415 2.819138 4.237390 45 H 3.311958 1.090508 2.179976 2.758457 4.192788 46 H 5.997418 4.213365 2.776234 2.167457 1.091805 47 H 6.796634 4.719908 3.511659 2.173057 1.092585 48 H 5.800352 4.245513 2.823166 2.173388 1.092271 16 17 18 19 20 16 C 0.000000 17 C 2.431971 0.000000 18 C 2.226542 1.365924 0.000000 19 C 7.734872 6.617677 5.704278 0.000000 20 C 3.596165 2.538011 1.474831 4.229517 0.000000 21 C 4.716141 3.035123 2.503691 3.719963 1.399782 22 C 5.971599 4.412896 3.775716 2.453414 2.420806 23 C 6.316160 5.206132 4.268393 1.435892 2.793628 24 C 5.536900 4.941206 3.764570 2.455666 2.420359 25 C 4.154982 3.758083 2.486673 3.722315 1.399257 26 C 3.865261 6.240276 5.751005 10.259448 6.753347 27 C 4.881502 7.243482 6.564408 10.514736 7.378240 28 C 6.136813 8.535628 7.918022 11.853958 8.760388 29 C 6.582657 8.985479 8.553964 12.889045 9.546101 30 C 5.871047 8.203615 7.952578 12.690668 9.078758 31 C 4.524540 6.837679 6.593744 11.442485 7.743037 32 H 6.780258 7.963194 7.051797 8.731603 7.103936 33 H 5.699479 7.609553 7.177936 11.152600 8.014753 34 H 2.483738 4.227692 3.206882 7.073828 3.794858 35 H 2.119793 4.263684 4.327461 9.787322 5.697265 36 H 3.490863 1.079666 2.207168 6.614440 2.938268 37 H 4.821478 2.751804 2.728571 4.584921 2.160282 38 H 6.859159 5.079581 4.649923 2.671941 3.404298 39 H 6.178988 5.878746 4.633782 2.675901 3.403699 40 H 3.776714 4.023911 2.685154 4.596395 2.149655 41 H 4.903594 7.150522 6.297206 9.765236 6.925693 42 H 7.647664 10.052952 9.632024 13.910069 10.618842 43 H 6.513346 8.757899 8.647802 13.575783 9.848174 44 H 3.362658 5.092042 4.944088 9.747812 6.042290 45 H 2.569129 3.912946 3.487221 7.983489 4.393367 46 H 2.772833 4.815706 4.213043 8.616286 5.118366 47 H 2.699399 4.508018 4.423058 9.491070 5.622094 48 H 3.440643 5.720365 5.418270 10.268214 6.548140 21 22 23 24 25 21 C 0.000000 22 C 1.385502 0.000000 23 C 2.407960 1.399345 0.000000 24 C 2.787021 2.424381 1.398676 0.000000 25 C 2.412829 2.787971 2.408508 1.386172 0.000000 26 C 8.005807 9.041314 8.999459 7.908319 6.708809 27 C 8.690565 9.593654 9.353448 8.149256 7.074596 28 C 10.073583 10.977734 10.716546 9.493433 8.442173 29 C 10.819615 11.822696 11.689565 10.523829 9.392185 30 C 10.285492 11.387591 11.416803 10.346144 9.126799 31 C 8.926641 10.052295 10.140068 9.118924 7.868036 32 H 7.852653 8.262186 7.968198 7.223024 6.762906 33 H 9.012128 9.953132 9.998007 9.108518 8.078665 34 H 5.111753 5.991093 5.824487 4.711514 3.538155 35 H 6.789064 8.056525 8.383134 7.532840 6.162161 36 H 2.940440 4.261574 5.274633 5.282268 4.281297 37 H 1.084619 2.133706 3.386077 3.871320 3.400372 38 H 2.148029 1.083952 2.155502 3.405535 3.871884 39 H 3.871009 3.405713 2.154946 1.084004 2.148244 40 H 3.393853 3.871509 3.391819 2.143351 1.083551 41 H 8.258484 9.047445 8.674565 7.416173 6.442215 42 H 11.898260 12.890694 12.730330 11.545336 10.434997 43 H 11.006308 12.160172 12.273757 11.250856 9.999375 44 H 6.975266 8.119147 8.435228 7.684310 6.469723 45 H 5.310817 6.391384 6.681871 5.980039 4.814307 46 H 6.476784 7.467036 7.341915 6.182279 4.948007 47 H 6.827449 7.988611 8.136559 7.163708 5.843686 48 H 7.852390 8.957132 8.953899 7.841373 6.557113 26 27 28 29 30 26 C 0.000000 27 C 1.393532 0.000000 28 C 2.405953 1.385576 0.000000 29 C 2.823915 2.428372 1.385243 0.000000 30 C 2.442567 2.786306 2.381990 1.390380 0.000000 31 C 1.394735 2.379212 2.721498 2.393429 1.384098 32 H 5.591677 5.542339 6.338614 7.105136 7.144265 33 H 3.025203 3.491408 3.869405 3.871775 3.445233 34 H 3.197057 3.606667 4.991537 5.875478 5.635586 35 H 2.751134 4.029187 4.986822 5.044223 4.092043 36 H 7.292841 8.318056 9.604861 10.023486 9.196518 37 H 8.301505 9.126343 10.493628 11.124226 10.465821 38 H 10.011305 10.608771 11.993118 12.806807 12.325357 39 H 8.136655 8.193578 9.486418 10.610727 10.574442 40 H 5.906222 6.156082 7.503058 8.504126 8.331108 41 H 2.145016 1.081625 2.146927 3.403123 3.867834 42 H 3.906872 3.403533 2.146246 1.083171 2.163068 43 H 3.409520 3.869271 3.378844 2.163064 1.083478 44 H 2.744086 3.984407 4.918143 4.972829 4.043146 45 H 3.461499 4.474338 5.694783 6.120275 5.425205 46 H 3.333163 3.671522 4.768845 5.482994 5.262034 47 H 4.011646 4.733978 5.660291 5.993201 5.439442 48 H 2.669117 3.191640 3.947017 4.275062 3.893800 31 32 33 34 35 31 C 0.000000 32 H 6.436595 0.000000 33 H 2.989061 4.160197 0.000000 34 H 4.436103 4.951649 4.877707 0.000000 35 H 2.818558 7.128600 4.744511 3.510154 0.000000 36 H 7.833319 8.769459 8.539968 5.266260 5.209182 37 H 9.086207 8.322870 9.196714 5.645216 6.799765 38 H 10.976140 9.006260 10.786837 7.012295 8.923151 39 H 9.422395 7.257604 9.374745 4.990725 8.071938 40 H 7.129553 6.417028 7.501997 2.758626 5.624650 41 H 3.366621 5.196153 4.061235 3.163453 4.510985 42 H 3.386790 7.872368 4.636584 6.928305 6.051324 43 H 2.135055 7.936548 3.979905 6.557469 4.566018 44 H 2.807792 5.157567 2.720400 3.623819 2.580676 45 H 4.107308 4.588191 3.806809 2.526309 3.071100 46 H 4.270514 7.361434 6.150435 2.666229 3.061154 47 H 4.446689 8.570661 6.763152 3.916263 2.517638 48 H 3.095303 7.835286 5.634929 3.758408 2.474679 36 37 38 39 40 36 H 0.000000 37 H 2.331281 0.000000 38 H 4.727914 2.459635 0.000000 39 H 6.294184 4.955245 4.299358 0.000000 40 H 4.747574 4.295954 4.955427 2.474355 0.000000 41 H 8.226269 8.806374 10.085623 7.357078 5.476975 42 H 11.086948 12.207352 13.879061 11.592161 9.527426 43 H 9.700976 11.102001 13.065243 11.532371 9.246587 44 H 5.980446 6.981467 8.914598 8.205746 6.053508 45 H 4.817330 5.421222 7.204712 6.551871 4.523753 46 H 5.828515 6.911198 8.494382 6.406588 4.060942 47 H 5.402601 7.014622 8.923268 7.578565 5.173026 48 H 6.719746 8.130523 9.947644 8.106174 5.715849 41 42 43 44 45 41 H 0.000000 42 H 4.287265 0.000000 43 H 4.950870 2.521082 0.000000 44 H 4.468074 5.970178 4.521866 0.000000 45 H 4.545446 7.175995 6.078524 1.773792 0.000000 46 H 3.501324 6.442878 6.100148 4.763755 4.399159 47 H 4.894896 6.912197 6.025350 4.923717 4.848606 48 H 3.539993 5.175742 4.598415 4.434798 4.752579 46 47 48 46 H 0.000000 47 H 1.776517 0.000000 48 H 1.773456 1.772264 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325295 0.0733271 0.0656045 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.9622610131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.9197955442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.001123 0.000506 -0.000748 Rot= 1.000000 -0.000012 0.000009 0.000031 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1282 220. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3663 3556. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98702731 A.U. after 11 cycles NFock= 11 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 -0.000027971 -0.000102061 -0.000057008 2 9 0.000034205 0.000048587 0.000015100 3 9 0.000032750 0.000041997 0.000022549 4 8 -0.000052044 0.000004767 0.000119288 5 7 -0.000009002 -0.000065173 -0.000070960 6 7 -0.000064022 -0.000009989 0.000079746 7 7 0.000059850 -0.000054291 -0.000101481 8 7 0.000034923 0.000208000 0.000008516 9 7 0.011280891 -0.006199349 0.010065739 10 6 0.000031608 0.000087225 -0.000055335 11 6 -0.000047339 0.000055252 0.000073730 12 6 0.000136046 -0.000032580 0.000071308 13 6 0.000002279 -0.000459486 -0.000482300 14 6 0.000081501 0.000238134 0.000146035 15 6 0.000003271 -0.000022757 0.000032570 16 6 -0.000022972 -0.000029624 0.000057856 17 6 0.000097829 0.000109497 0.000164169 18 6 -0.000062353 -0.000112423 -0.000075372 19 6 -0.011184718 0.005940254 -0.009827820 20 6 0.000147059 0.000151369 -0.000005182 21 6 -0.000061818 -0.000046535 -0.000041344 22 6 0.000255907 0.000002470 -0.000097001 23 6 -0.000208866 0.000223049 -0.000284993 24 6 -0.000077483 -0.000146397 0.000227978 25 6 0.000054716 0.000161630 -0.000008815 26 6 0.000062484 0.000290703 0.000111040 27 6 -0.000087241 -0.000064463 -0.000008513 28 6 -0.000001717 0.000001762 -0.000008904 29 6 -0.000039839 -0.000088808 -0.000036296 30 6 -0.000027975 -0.000080322 -0.000039188 31 6 -0.000050458 -0.000129355 -0.000027814 32 1 -0.000020440 -0.000015533 0.000035386 33 1 0.000017556 0.000048204 0.000011235 34 1 0.000043200 0.000048898 0.000073125 35 1 -0.000043346 -0.000056198 0.000003094 36 1 -0.000084921 -0.000027922 -0.000058160 37 1 -0.000030994 -0.000043480 -0.000015172 38 1 -0.000034434 0.000004690 0.000000237 39 1 -0.000018064 -0.000017131 -0.000038803 40 1 -0.000045782 -0.000043663 -0.000012247 41 1 0.000036914 0.000055935 0.000016030 42 1 0.000038641 0.000086108 0.000035030 43 1 0.000003720 0.000015021 0.000013045 44 1 -0.000037467 -0.000034927 0.000007464 45 1 -0.000067463 0.000046533 0.000007604 46 1 0.000001279 -0.000000522 -0.000003311 47 1 -0.000019154 0.000022628 -0.000029450 48 1 -0.000028748 -0.000009723 -0.000012402 ------------------------------------------------------------------- Cartesian Forces: Max 0.011280891 RMS 0.001910105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016339469 RMS 0.001015673 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 173 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00368775 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27897 -0.00003 0.00000 -0.00008 -0.00008 3.27889 R2 3.24797 0.00002 0.00000 0.00007 0.00007 3.24803 R3 2.56259 -0.00001 0.00000 -0.00002 -0.00002 2.56256 R4 2.53654 0.00000 0.00000 0.00001 0.00001 2.53655 R5 2.64993 0.00000 0.00000 -0.00001 -0.00001 2.64992 R6 1.83765 0.00004 0.00000 0.00011 0.00011 1.83777 R7 2.55470 -0.00001 0.00000 -0.00004 -0.00004 2.55466 R8 2.54321 0.00005 0.00000 0.00016 0.00016 2.54337 R9 2.73164 0.00000 0.00000 -0.00001 -0.00001 2.73163 R10 2.49382 0.00006 0.00000 0.00019 0.00019 2.49402 R11 2.56906 0.00000 0.00000 0.00000 0.00000 2.56906 R12 2.49328 0.00002 0.00000 0.00005 0.00005 2.49332 R13 2.46046 -0.00004 0.00000 -0.00013 -0.00013 2.46032 R14 2.60693 0.00000 0.00000 -0.00001 -0.00001 2.60692 R15 2.17853 0.01634 0.00000 0.05000 0.05000 2.22853 R16 2.04193 0.00000 0.00000 -0.00001 -0.00001 2.04192 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93534 0.00005 0.00000 0.00016 0.00016 2.93550 R19 2.06117 0.00001 0.00000 0.00002 0.00002 2.06119 R20 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R21 2.95695 -0.00010 0.00000 -0.00032 -0.00032 2.95663 R22 2.88436 -0.00003 0.00000 -0.00009 -0.00009 2.88427 R23 2.90128 0.00002 0.00000 0.00005 0.00005 2.90133 R24 2.84632 0.00000 0.00000 -0.00001 -0.00001 2.84631 R25 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R26 2.06321 0.00000 0.00000 0.00000 0.00000 2.06322 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06409 0.00001 0.00000 0.00003 0.00003 2.06412 R29 2.58122 0.00005 0.00000 0.00014 0.00014 2.58137 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78703 0.00003 0.00000 0.00010 0.00010 2.78713 R32 2.71344 0.00031 0.00000 0.00095 0.00095 2.71440 R33 2.64521 -0.00005 0.00000 -0.00016 -0.00016 2.64504 R34 2.64421 -0.00005 0.00000 -0.00014 -0.00014 2.64407 R35 2.61822 0.00006 0.00000 0.00019 0.00019 2.61841 R36 2.04963 0.00000 0.00000 0.00001 0.00001 2.04964 R37 2.64438 -0.00014 0.00000 -0.00044 -0.00044 2.64394 R38 2.04837 0.00001 0.00000 0.00002 0.00002 2.04839 R39 2.64311 -0.00014 0.00000 -0.00043 -0.00043 2.64268 R40 2.61948 0.00005 0.00000 0.00015 0.00015 2.61963 R41 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 R42 2.04761 0.00000 0.00000 0.00001 0.00001 2.04762 R43 2.63339 -0.00003 0.00000 -0.00009 -0.00009 2.63331 R44 2.63567 -0.00004 0.00000 -0.00011 -0.00011 2.63556 R45 2.61836 0.00000 0.00000 0.00001 0.00001 2.61837 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61773 -0.00001 0.00000 -0.00003 -0.00003 2.61770 R48 2.62744 0.00000 0.00000 -0.00001 -0.00001 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61557 0.00000 0.00000 0.00001 0.00001 2.61557 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56235 0.00000 0.00000 -0.00001 -0.00001 1.56234 A2 1.86522 0.00002 0.00000 0.00006 0.00006 1.86528 A3 1.91286 -0.00001 0.00000 -0.00003 -0.00003 1.91283 A4 2.10790 -0.00003 0.00000 -0.00008 -0.00008 2.10782 A5 2.26022 0.00004 0.00000 0.00011 0.00011 2.26033 A6 1.78672 -0.00001 0.00000 -0.00002 -0.00002 1.78669 A7 1.78516 -0.00002 0.00000 -0.00007 -0.00007 1.78509 A8 1.95880 0.00000 0.00000 -0.00001 -0.00001 1.95880 A9 2.01086 0.00002 0.00000 0.00006 0.00006 2.01092 A10 2.12246 -0.00005 0.00000 -0.00015 -0.00015 2.12231 A11 2.14985 0.00003 0.00000 0.00009 0.00009 2.14994 A12 1.92915 0.00002 0.00000 0.00007 0.00007 1.92921 A13 2.14384 0.00003 0.00000 0.00009 0.00009 2.14393 A14 2.21019 -0.00005 0.00000 -0.00016 -0.00016 2.21003 A15 1.95432 0.00001 0.00000 0.00004 0.00004 1.95436 A16 1.90506 0.00002 0.00000 0.00006 0.00006 1.90512 A17 1.85586 0.00001 0.00000 0.00003 0.00003 1.85589 A18 1.92998 -0.00005 0.00000 -0.00016 -0.00016 1.92982 A19 1.91723 0.00004 0.00000 0.00013 0.00013 1.91736 A20 1.89928 -0.00003 0.00000 -0.00009 -0.00009 1.89919 A21 1.91593 -0.00003 0.00000 -0.00010 -0.00010 1.91584 A22 1.92852 0.00008 0.00000 0.00026 0.00026 1.92878 A23 1.86677 0.00005 0.00000 0.00014 0.00014 1.86691 A24 1.91844 -0.00013 0.00000 -0.00039 -0.00039 1.91805 A25 1.90883 -0.00005 0.00000 -0.00015 -0.00015 1.90869 A26 1.92465 0.00008 0.00000 0.00025 0.00025 1.92489 A27 1.94244 0.00005 0.00000 0.00016 0.00016 1.94260 A28 1.92649 0.00007 0.00000 0.00022 0.00022 1.92671 A29 1.88395 -0.00002 0.00000 -0.00008 -0.00008 1.88387 A30 1.91631 -0.00011 0.00000 -0.00035 -0.00035 1.91597 A31 1.90406 -0.00002 0.00000 -0.00007 -0.00007 1.90399 A32 1.88941 0.00004 0.00000 0.00011 0.00011 1.88952 A33 1.92053 0.00001 0.00000 0.00003 0.00003 1.92056 A34 1.92745 -0.00001 0.00000 -0.00002 -0.00002 1.92743 A35 1.92823 0.00001 0.00000 0.00004 0.00004 1.92828 A36 1.89953 0.00001 0.00000 0.00003 0.00003 1.89956 A37 1.89512 0.00000 0.00000 0.00000 0.00000 1.89511 A38 1.89226 -0.00003 0.00000 -0.00008 -0.00008 1.89218 A39 1.98437 0.00003 0.00000 0.00009 0.00009 1.98446 A40 2.14246 0.00005 0.00000 0.00014 0.00014 2.14260 A41 2.15632 -0.00008 0.00000 -0.00024 -0.00024 2.15608 A42 1.92635 -0.00002 0.00000 -0.00007 -0.00007 1.92629 A43 2.11218 -0.00008 0.00000 -0.00024 -0.00024 2.11194 A44 2.24451 0.00010 0.00000 0.00030 0.00030 2.24481 A45 1.99274 0.00000 0.00000 0.00000 0.00000 1.99273 A46 2.08134 0.00002 0.00000 0.00006 0.00006 2.08140 A47 2.20910 -0.00002 0.00000 -0.00006 -0.00006 2.20904 A48 2.11395 0.00004 0.00000 0.00013 0.00013 2.11407 A49 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.07848 -0.00004 0.00000 -0.00012 -0.00012 2.07836 A51 2.10691 -0.00001 0.00000 -0.00004 -0.00004 2.10687 A52 2.09927 -0.00001 0.00000 -0.00002 -0.00002 2.09925 A53 2.07679 0.00002 0.00000 0.00007 0.00007 2.07686 A54 2.08895 0.00005 0.00000 0.00015 0.00015 2.08910 A55 2.10119 -0.00006 0.00000 -0.00018 -0.00018 2.10102 A56 2.09297 0.00001 0.00000 0.00003 0.00003 2.09300 A57 2.09152 0.00007 0.00000 0.00022 0.00022 2.09173 A58 2.09551 -0.00004 0.00000 -0.00012 -0.00012 2.09539 A59 2.09615 -0.00003 0.00000 -0.00009 -0.00009 2.09605 A60 2.08974 0.00004 0.00000 0.00012 0.00012 2.08986 A61 2.09297 0.00002 0.00000 0.00005 0.00005 2.09302 A62 2.10048 -0.00006 0.00000 -0.00018 -0.00018 2.10030 A63 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10608 A64 2.08409 -0.00002 0.00000 -0.00007 -0.00007 2.08402 A65 2.09302 0.00003 0.00000 0.00008 0.00008 2.09309 A66 2.09864 -0.00002 0.00000 -0.00007 -0.00007 2.09857 A67 2.13953 0.00003 0.00000 0.00008 0.00008 2.13962 A68 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A69 2.09320 0.00002 0.00000 0.00005 0.00005 2.09325 A70 2.08750 0.00000 0.00000 0.00000 0.00000 2.08750 A71 2.10246 -0.00002 0.00000 -0.00005 -0.00005 2.10241 A72 2.07084 0.00000 0.00000 -0.00001 -0.00001 2.07083 A73 2.07564 0.00001 0.00000 0.00004 0.00004 2.07568 A74 2.13671 -0.00001 0.00000 -0.00003 -0.00003 2.13668 A75 2.06343 -0.00001 0.00000 -0.00004 -0.00004 2.06340 A76 2.09970 0.00002 0.00000 0.00005 0.00005 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0.00013 0.00013 -1.76989 D66 1.36203 -0.00007 0.00000 -0.00020 -0.00020 1.36183 D67 0.30695 -0.00003 0.00000 -0.00008 -0.00008 0.30687 D68 -2.84418 -0.00014 0.00000 -0.00042 -0.00042 -2.84460 D69 -0.01762 0.00014 0.00000 0.00044 0.00044 -0.01718 D70 3.12788 0.00027 0.00000 0.00082 0.00082 3.12870 D71 3.10566 -0.00006 0.00000 -0.00019 -0.00019 3.10546 D72 -0.03204 0.00006 0.00000 0.00019 0.00019 -0.03185 D73 2.83156 0.00012 0.00000 0.00037 0.00037 2.83193 D74 -0.30038 -0.00005 0.00000 -0.00016 -0.00016 -0.30054 D75 -0.31411 -0.00001 0.00000 -0.00002 -0.00002 -0.31413 D76 2.83713 -0.00018 0.00000 -0.00056 -0.00056 2.83658 D77 3.13988 -0.00018 0.00000 -0.00055 -0.00055 3.13933 D78 -0.02411 -0.00011 0.00000 -0.00035 -0.00035 -0.02446 D79 -0.01130 -0.00001 0.00000 -0.00002 -0.00002 -0.01132 D80 3.10789 0.00006 0.00000 0.00018 0.00018 3.10808 D81 3.13745 0.00024 0.00000 0.00075 0.00075 3.13819 D82 -0.00441 0.00010 0.00000 0.00030 0.00030 -0.00411 D83 0.00531 0.00007 0.00000 0.00022 0.00022 0.00553 D84 -3.13655 -0.00007 0.00000 -0.00023 -0.00023 -3.13677 D85 0.00921 -0.00006 0.00000 -0.00018 -0.00018 0.00903 D86 3.13779 0.00004 0.00000 0.00011 0.00011 3.13790 D87 -3.11027 -0.00012 0.00000 -0.00038 -0.00038 -3.11065 D88 0.01831 -0.00003 0.00000 -0.00008 -0.00008 0.01822 D89 3.13461 0.00012 0.00000 0.00037 0.00037 3.13498 D90 -0.00109 0.00006 0.00000 0.00019 0.00019 -0.00090 D91 0.00597 0.00003 0.00000 0.00008 0.00008 0.00606 D92 -3.12972 -0.00003 0.00000 -0.00010 -0.00010 -3.12983 D93 -3.14050 -0.00006 0.00000 -0.00018 -0.00018 -3.14068 D94 0.00238 -0.00003 0.00000 -0.00009 -0.00009 0.00229 D95 -0.00481 0.00000 0.00000 0.00001 0.00001 -0.00481 D96 3.13807 0.00003 0.00000 0.00009 0.00009 3.13816 D97 0.00266 -0.00007 0.00000 -0.00021 -0.00021 0.00244 D98 -3.13867 0.00008 0.00000 0.00024 0.00024 -3.13844 D99 -3.14023 -0.00010 0.00000 -0.00030 -0.00030 -3.14053 D100 0.00163 0.00005 0.00000 0.00015 0.00015 0.00178 D101 -3.10945 0.00003 0.00000 0.00009 0.00009 -3.10936 D102 0.02574 -0.00005 0.00000 -0.00016 -0.00016 0.02558 D103 0.00001 0.00004 0.00000 0.00013 0.00013 0.00014 D104 3.13520 -0.00004 0.00000 -0.00012 -0.00012 3.13508 D105 -0.02739 0.00004 0.00000 0.00013 0.00013 -0.02726 D106 3.10588 0.00001 0.00000 0.00002 0.00002 3.10590 D107 -3.13603 0.00003 0.00000 0.00008 0.00008 -3.13595 D108 -0.00277 -0.00001 0.00000 -0.00002 -0.00002 -0.00278 D109 -3.13991 -0.00009 0.00000 -0.00026 -0.00026 -3.14017 D110 0.00272 -0.00005 0.00000 -0.00015 -0.00015 0.00257 D111 0.00814 0.00000 0.00000 -0.00001 -0.00001 0.00814 D112 -3.13242 0.00003 0.00000 0.00011 0.00011 -3.13231 D113 3.13995 0.00005 0.00000 0.00015 0.00015 3.14010 D114 0.00009 -0.00001 0.00000 -0.00003 -0.00003 0.00005 D115 -0.00267 0.00001 0.00000 0.00003 0.00003 -0.00264 D116 3.14065 -0.00005 0.00000 -0.00015 -0.00015 3.14050 D117 -0.00007 0.00003 0.00000 0.00008 0.00008 0.00002 D118 -3.14008 -0.00003 0.00000 -0.00010 -0.00010 -3.14018 D119 3.13978 0.00009 0.00000 0.00027 0.00027 3.14005 D120 -0.00024 0.00003 0.00000 0.00008 0.00008 -0.00015 D121 3.13624 -0.00006 0.00000 -0.00019 -0.00019 3.13604 D122 0.00282 -0.00003 0.00000 -0.00009 -0.00009 0.00273 D123 -0.00690 0.00000 0.00000 -0.00001 -0.00001 -0.00691 D124 -3.14031 0.00003 0.00000 0.00009 0.00009 -3.14022 Item Value Threshold Converged? Maximum Force 0.016339 0.000002 NO RMS Force 0.001016 0.000001 NO Maximum Displacement 0.031898 0.000006 NO RMS Displacement 0.003688 0.000004 NO Predicted change in Energy=-9.437226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998454 7.912228 6.655330 2 9 0 -2.017024 10.826270 2.857566 3 9 0 2.367618 9.490648 -0.034169 4 8 0 1.070602 8.382048 4.436252 5 7 0 1.131132 11.132756 5.104843 6 7 0 2.140185 10.856938 5.961160 7 7 0 2.751953 12.480262 4.508773 8 7 0 -0.515624 7.343259 6.471928 9 7 0 3.815977 4.357734 12.019125 10 6 0 3.083659 11.690002 5.564076 11 6 0 1.517580 12.094904 4.246729 12 6 0 -0.100356 10.376889 5.145085 13 6 0 -0.067460 9.160176 4.179903 14 6 0 -1.366500 8.306011 4.355446 15 6 0 -1.368931 7.094256 3.412662 16 6 0 -1.500734 7.842017 5.782098 17 6 0 -2.216884 7.223295 8.022350 18 6 0 -0.897384 6.996442 7.751403 19 6 0 3.010422 4.809946 11.286118 20 6 0 0.104607 6.431110 8.674276 21 6 0 -0.117130 6.406110 10.056072 22 6 0 0.828964 5.870485 10.915086 23 6 0 2.023903 5.358546 10.397829 24 6 0 2.260621 5.386935 9.019855 25 6 0 1.304482 5.918884 8.168671 26 6 0 0.048178 9.658155 2.741776 27 6 0 1.165177 9.333658 1.974431 28 6 0 1.281757 9.820749 0.682540 29 6 0 0.320749 10.635178 0.106318 30 6 0 -0.798896 10.966456 0.861162 31 6 0 -0.914288 10.476058 2.150321 32 1 0 4.044324 11.733828 6.056787 33 1 0 0.875024 12.476605 3.466279 34 1 0 0.933173 7.956946 5.300060 35 1 0 -2.222487 8.943175 4.120663 36 1 0 -2.764774 7.011953 8.928347 37 1 0 -1.026673 6.826143 10.471665 38 1 0 0.653104 5.857012 11.984602 39 1 0 3.188789 4.992431 8.622422 40 1 0 1.483526 5.939714 7.100213 41 1 0 1.939230 8.706704 2.395960 42 1 0 0.447320 10.997597 -0.906546 43 1 0 -1.582971 11.598667 0.461833 44 1 0 -0.933650 11.037085 4.901236 45 1 0 -0.214626 10.031259 6.173038 46 1 0 -0.484887 6.479092 3.591774 47 1 0 -2.261344 6.485498 3.576214 48 1 0 -1.360343 7.420894 2.370395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886497 0.000000 3 F 8.719835 5.419511 0.000000 4 O 4.658568 4.242630 4.784966 0.000000 5 N 5.461620 3.880087 5.534876 2.831443 0.000000 6 N 5.963120 5.188028 6.153247 3.097488 1.351867 7 N 7.651262 5.310868 5.451956 4.430300 2.190464 8 N 2.553782 5.239196 7.433280 2.781937 4.352127 9 N 9.372363 12.641204 13.180533 9.012888 10.045727 10 C 7.242548 5.838510 6.057245 4.033230 2.081774 11 C 6.609894 4.004077 5.082401 3.744464 1.345894 12 C 4.093210 3.017996 5.805255 2.419293 1.445516 13 C 4.034332 2.885350 4.878239 1.402278 2.486605 14 C 2.847421 3.003086 5.883513 2.439627 3.845809 15 C 3.720123 3.828326 5.620065 2.942357 5.042149 16 C 1.735116 4.210131 7.177123 2.952069 4.267828 17 C 1.718785 6.300505 9.542853 5.001038 5.916498 18 C 2.540577 6.314334 8.803205 4.096718 5.313026 19 C 8.196031 11.511379 12.266664 7.965141 9.039791 20 C 3.987335 7.592948 9.503631 4.764468 5.991668 21 C 4.704834 8.658285 10.839802 6.074325 6.958018 22 C 6.079749 9.878414 11.634397 6.952814 7.844853 23 C 6.763997 10.152865 11.225817 6.752092 7.883796 24 C 6.294915 9.265982 9.941190 5.603237 7.043971 25 C 4.977839 7.957555 9.009680 4.478039 6.049922 26 C 5.257959 2.375491 3.621288 2.354793 2.988532 27 C 6.423948 3.624117 2.346269 2.641036 3.610732 28 C 7.591896 4.077225 1.342286 4.025519 4.615280 29 C 7.830780 3.615393 2.349332 4.938340 5.088178 30 C 6.909324 2.342887 3.606444 4.791186 4.664921 31 C 5.586777 1.356050 4.063734 3.681052 3.652970 32 H 8.035148 6.913655 6.703950 4.764828 3.123168 33 H 6.782877 3.384979 4.837036 4.212422 2.134576 34 H 4.158899 4.785652 5.732702 0.972504 3.187957 35 H 2.844208 2.276768 6.215417 3.355428 4.124273 36 H 2.455953 7.208503 10.621302 6.063513 6.839465 37 H 4.430791 8.657731 11.357523 6.576139 7.211506 38 H 6.779301 10.729674 12.672558 7.970427 8.682919 39 H 7.118752 9.714305 9.790038 5.787939 7.369593 40 H 4.916998 7.357467 8.018113 3.637607 5.574349 41 H 6.569182 4.511938 2.589132 2.241140 3.725157 42 H 8.864245 4.502320 2.592197 5.981226 6.051666 43 H 7.345259 2.554317 4.505209 5.760563 5.398237 44 H 4.135818 2.322656 6.135801 3.358937 2.077000 45 H 3.531656 3.856557 6.744602 2.718112 2.040931 46 H 4.213938 4.667383 5.509420 2.598833 5.153395 47 H 3.472729 4.406637 6.594928 3.929177 5.953369 48 H 4.613620 3.502164 4.895252 3.331828 5.240474 6 7 8 9 10 6 N 0.000000 7 N 2.262492 0.000000 8 N 4.433976 6.396861 0.000000 9 N 9.041398 11.113640 7.645098 0.000000 10 C 1.319778 1.359487 5.716048 9.796229 0.000000 11 C 2.204422 1.319410 5.627039 11.205204 2.086134 12 C 2.432376 3.600658 3.337045 9.940842 3.469549 13 C 3.305386 4.368091 2.958955 9.979876 4.271476 14 C 4.624109 5.865964 2.475960 10.058775 5.719799 15 C 5.741647 6.869658 3.185788 10.413599 6.750927 16 C 4.730550 6.420282 1.301947 8.905513 5.989256 17 C 6.036217 8.041782 2.304883 7.783384 7.354613 18 C 5.228310 7.341974 1.379521 6.884186 6.531662 19 C 8.104233 10.238796 6.482831 1.179286 8.948871 20 C 5.576068 7.807182 2.463136 5.409359 6.797355 21 C 6.455512 8.712031 3.726008 4.849614 7.638232 22 C 7.150202 9.403609 4.870178 3.525559 8.220932 23 C 7.066106 9.269836 5.079467 2.615675 8.035893 24 C 6.268257 8.420603 4.245783 3.531856 7.235223 25 C 5.473197 7.651255 2.867154 4.854976 6.576868 26 C 4.022190 4.289168 4.426133 11.329607 4.616051 27 C 4.377789 4.340721 5.197525 11.518787 4.703029 28 C 5.447424 4.886159 6.548706 12.836861 5.529047 29 C 6.135039 5.356930 7.215070 13.911790 6.207532 30 C 5.887290 5.310857 6.684946 13.764898 6.141267 31 C 4.898711 4.797963 5.352536 12.538046 5.395458 32 H 2.098530 2.150287 6.343703 9.487275 1.080538 33 H 3.232397 2.147014 6.108934 12.153867 3.146040 34 H 3.209967 4.939077 1.961861 8.149277 4.316249 35 H 5.107135 6.116098 3.316860 10.948746 6.146843 36 H 6.902661 8.936963 3.347003 7.739772 8.210154 37 H 6.827953 9.044509 4.065276 5.651454 8.039675 38 H 7.968219 10.205911 5.827901 3.500399 9.008580 39 H 6.524900 8.554563 4.886071 3.511951 7.363558 40 H 5.089964 7.148652 2.522158 5.669100 6.163274 41 H 4.168278 4.400481 4.949628 10.725719 4.499638 42 H 7.074671 6.069210 8.289954 14.916723 7.021301 43 H 6.682414 5.995540 7.441033 14.668018 6.915104 44 H 3.256433 3.977493 4.035612 10.855277 4.123642 45 H 2.504351 4.191417 2.721264 9.089081 3.741784 46 H 5.627657 6.879830 3.007161 9.696280 6.616500 47 H 6.646120 7.870197 3.488331 10.618096 7.720590 48 H 6.078955 6.861548 4.188335 11.369927 6.940752 11 12 13 14 15 11 C 0.000000 12 C 2.525141 0.000000 13 C 3.336083 1.553399 0.000000 14 C 4.762924 2.552486 1.564582 0.000000 15 C 5.833875 3.922531 2.559396 1.535317 0.000000 16 C 5.436417 2.965201 2.521675 1.506202 2.488121 17 C 7.206533 4.764819 4.809982 3.916837 4.688806 18 C 6.641469 4.342300 4.257479 3.669818 4.365386 19 C 10.239736 8.853252 8.882350 8.911460 9.294520 20 C 7.326543 5.297771 5.260874 4.932718 5.504150 21 C 8.293559 6.315470 6.489738 6.137401 6.795252 22 C 9.147927 7.379988 7.549061 7.333534 7.912946 23 C 9.136242 7.568855 7.582136 7.529461 7.957171 24 C 8.266299 6.744457 6.563722 6.590427 6.894143 25 C 7.319172 5.566817 5.319630 5.231941 5.581063 26 C 3.218971 2.512874 1.526292 2.536442 3.005306 27 C 3.593328 3.569727 2.532509 3.624181 3.674934 28 C 4.234482 4.704661 3.806349 4.774719 4.681183 29 C 4.550407 5.062925 4.349762 5.130976 5.130795 30 C 4.254588 4.380359 3.848596 4.428337 4.672154 31 C 3.595771 3.104984 2.562785 3.126687 3.638239 32 H 3.129077 4.455431 5.201264 6.627331 7.603970 33 H 1.080591 2.859819 3.520830 4.817562 5.831628 34 H 4.309726 2.635967 1.924521 2.510506 3.099385 35 H 4.892585 2.758335 2.166735 1.092618 2.155997 36 H 8.129729 5.721450 5.868397 4.953905 5.690161 37 H 8.543003 6.468254 6.778942 6.301874 7.072379 38 H 9.976638 8.232617 8.505494 8.263197 8.893681 39 H 8.507923 7.204355 6.907187 7.066651 7.234091 40 H 6.784533 5.100953 4.615749 4.610396 4.802864 41 H 3.883688 3.808821 2.723031 3.863677 3.818063 42 H 5.376410 6.107984 5.432594 6.182487 6.098393 43 H 4.917835 5.061989 4.697559 5.103789 5.389148 44 H 2.748798 1.090733 2.189382 2.818511 4.236888 45 H 3.312074 1.090507 2.180144 2.758067 4.192622 46 H 5.998015 4.213485 2.776392 2.167504 1.091807 47 H 6.796712 4.719549 3.511619 2.173066 1.092583 48 H 5.800814 4.245513 2.823291 2.173454 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431957 0.000000 18 C 2.226475 1.366000 0.000000 19 C 7.735517 6.618244 5.704903 0.000000 20 C 3.596175 2.538087 1.474884 4.230088 0.000000 21 C 4.716253 3.035257 2.503755 3.720529 1.399697 22 C 5.971767 4.413072 3.775837 2.453806 2.420789 23 C 6.316302 5.206195 4.268512 1.436397 2.793694 24 C 5.536994 4.941183 3.764636 2.455822 2.420356 25 C 4.154927 3.758048 2.486657 3.722693 1.399183 26 C 3.865365 6.240474 5.751101 10.260887 6.753634 27 C 4.881640 7.243570 6.564309 10.515532 7.378179 28 C 6.137030 8.535811 7.917966 11.854632 8.760319 29 C 6.582858 8.985771 8.554038 12.890135 9.546246 30 C 5.871142 8.203936 7.952744 12.692251 9.079121 31 C 4.524587 6.837978 6.593946 11.444254 7.743497 32 H 6.780068 7.963108 7.052307 8.738135 7.105733 33 H 5.699706 7.610187 7.178851 11.157395 8.016533 34 H 2.483843 4.227525 3.206647 7.074705 3.794737 35 H 2.119869 4.263940 4.327579 9.788292 5.697476 36 H 3.490800 1.079666 2.207392 6.615195 2.938584 37 H 4.821698 2.751995 2.728652 4.585468 2.160197 38 H 6.859324 5.079666 4.649978 2.672297 3.404217 39 H 6.178933 5.878617 4.633740 2.675890 3.403625 40 H 3.776506 4.023798 2.685043 4.596693 2.149550 41 H 4.903771 7.150529 6.296995 9.765608 6.925419 42 H 7.647912 10.053284 9.632110 13.911059 10.618965 43 H 6.513401 8.758262 8.648025 13.577596 9.848644 44 H 3.362433 5.092449 4.944852 9.751906 6.043907 45 H 2.568986 3.913267 3.488196 7.987905 4.395359 46 H 2.772550 4.814941 4.211926 8.614299 5.116799 47 H 2.698999 4.507155 4.421951 9.489025 5.620580 48 H 3.440461 5.719905 5.417540 10.266974 6.547112 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407948 1.399112 0.000000 24 C 2.786784 2.423914 1.398447 0.000000 25 C 2.412604 2.787697 2.408462 1.386249 0.000000 26 C 8.006376 9.042072 9.000293 7.909014 6.709072 27 C 8.690672 9.593848 9.353746 8.149517 7.074511 28 C 10.073716 10.977914 10.716757 9.493562 8.441992 29 C 10.820090 11.823283 11.690114 10.524177 9.392161 30 C 10.286299 11.388601 11.417744 10.346786 9.126986 31 C 8.927532 10.053423 10.141168 9.119743 7.868374 32 H 7.854716 8.265615 7.973140 7.228030 6.766119 33 H 9.014469 9.956288 10.001654 9.111834 8.080881 34 H 5.111543 5.991050 5.824828 4.712107 3.538431 35 H 6.789574 8.057106 8.383568 7.533073 6.162160 36 H 2.940889 4.262045 5.274899 5.282391 4.281443 37 H 1.084625 2.133845 3.386046 3.871095 3.400174 38 H 2.148022 1.083962 2.155321 3.405115 3.871621 39 H 3.870780 3.405298 2.154778 1.084011 2.148212 40 H 3.393631 3.871240 3.391760 2.143471 1.083556 41 H 8.258249 9.047228 8.674517 7.416209 6.441975 42 H 11.898712 12.891234 12.730806 11.545607 10.434923 43 H 11.007305 12.161414 12.274879 11.251602 9.999634 44 H 6.977461 8.122004 8.438332 7.687040 6.471580 45 H 5.313113 6.394383 6.685366 5.983391 4.816832 46 H 6.475162 7.465085 7.339757 6.180185 4.946075 47 H 6.825871 7.986694 8.134359 7.161581 5.841817 48 H 7.851433 8.955924 8.952435 7.839878 6.555710 26 27 28 29 30 26 C 0.000000 27 C 1.393487 0.000000 28 C 2.405953 1.385580 0.000000 29 C 2.823917 2.428345 1.385230 0.000000 30 C 2.442518 2.786213 2.381946 1.390374 0.000000 31 C 1.394677 2.379115 2.721475 2.393446 1.384102 32 H 5.591682 5.542196 6.338311 7.104937 7.144240 33 H 3.025267 3.491120 3.868877 3.871358 3.445169 34 H 3.197210 3.606796 4.991670 5.875623 5.635693 35 H 2.751080 4.029275 4.987038 5.044391 4.092019 36 H 7.293061 8.318160 9.605055 10.023791 9.196861 37 H 8.302215 9.126600 10.493974 11.124958 10.466893 38 H 10.012216 10.609091 11.993458 12.807613 12.326624 39 H 8.137225 8.193720 9.486367 10.610857 10.574865 40 H 5.906183 6.155797 7.502644 8.503763 8.330867 41 H 2.144977 1.081626 2.146899 3.403079 3.867741 42 H 3.906875 3.403533 2.146264 1.083172 2.163057 43 H 3.409453 3.869177 3.378811 2.163065 1.083479 44 H 2.743847 3.984084 4.917814 4.972553 4.042938 45 H 3.461478 4.474238 5.694650 6.120166 5.425126 46 H 3.333631 3.672473 4.769837 5.483658 5.262251 47 H 4.011974 4.734847 5.661344 5.993932 5.439600 48 H 2.669680 3.192759 3.948272 4.275948 3.894101 31 32 33 34 35 31 C 0.000000 32 H 6.436637 0.000000 33 H 2.989243 4.160158 0.000000 34 H 4.436203 4.951438 4.877854 0.000000 35 H 2.818396 7.128060 4.744251 3.510244 0.000000 36 H 7.833642 8.769594 8.540769 5.266145 5.209369 37 H 9.087313 8.324154 9.198892 5.644927 6.800516 38 H 10.977494 9.009791 10.790278 7.012222 8.923843 39 H 9.423030 7.263668 9.378283 4.991417 8.071934 40 H 7.129470 6.420139 7.503779 2.759105 5.624324 41 H 3.366528 5.195821 4.060822 3.163557 4.511142 42 H 3.386800 7.872007 4.635946 6.928462 6.051557 43 H 2.135036 7.936512 3.979850 6.557557 4.565923 44 H 2.807607 5.157613 2.720776 3.623719 2.579700 45 H 4.107264 4.588127 3.807046 2.526323 3.070452 46 H 4.270586 7.362221 6.151038 2.667056 3.061157 47 H 4.446605 8.570861 6.763302 3.916854 2.517561 48 H 3.095388 7.835899 5.635428 3.759057 2.474686 36 37 38 39 40 36 H 0.000000 37 H 2.331813 0.000000 38 H 4.728263 2.459643 0.000000 39 H 6.294200 4.955029 4.299006 0.000000 40 H 4.747612 4.295759 4.955169 2.474346 0.000000 41 H 8.226294 8.806254 10.085481 7.357042 5.476668 42 H 11.087291 12.208086 13.879830 11.592192 9.527019 43 H 9.701364 11.103296 13.066784 11.532877 9.246363 44 H 5.980997 6.983578 8.917680 8.208506 6.054868 45 H 4.817800 5.423134 7.207744 6.555342 4.525938 46 H 5.827592 6.909911 8.492442 6.404176 4.058906 47 H 5.401474 7.013393 8.921322 7.576108 5.171121 48 H 6.719106 8.129922 9.946491 8.104312 5.714250 41 42 43 44 45 41 H 0.000000 42 H 4.287252 0.000000 43 H 4.950777 2.521076 0.000000 44 H 4.467720 5.969838 4.521647 0.000000 45 H 4.545312 7.175827 6.078404 1.773742 0.000000 46 H 3.502652 6.443662 6.100194 4.763546 4.399301 47 H 4.896078 6.913106 6.025285 4.922946 4.848192 48 H 3.541348 5.176755 4.598474 4.434418 4.752554 46 47 48 46 H 0.000000 47 H 1.776537 0.000000 48 H 1.773466 1.772221 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323791 0.0732527 0.0655486 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0249710669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.9825168328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000950 0.000411 -0.000523 Rot= 1.000000 -0.000025 -0.000030 0.000023 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 3665 3568. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3665 3568. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98626319 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021955 -0.000107056 -0.000014665 2 9 0.000018085 0.000051906 0.000017281 3 9 0.000018082 0.000041443 0.000025440 4 8 -0.000070216 -0.000035917 0.000144468 5 7 0.000012502 0.000006378 -0.000105782 6 7 0.000020709 0.000057189 0.000036972 7 7 0.000004442 -0.000091697 -0.000052650 8 7 0.000084564 0.000128877 0.000086764 9 7 -0.030842418 0.017390840 -0.028210193 10 6 -0.000012026 0.000014439 -0.000010915 11 6 -0.000052830 0.000014284 0.000075355 12 6 0.000127257 -0.000010839 0.000032237 13 6 0.000038518 -0.000363847 -0.000363123 14 6 0.000014281 0.000171895 0.000105337 15 6 0.000007607 -0.000009222 0.000005751 16 6 -0.000010459 0.000020015 -0.000003446 17 6 0.000117161 0.000093513 0.000112619 18 6 -0.000082022 -0.000090617 -0.000012418 19 6 0.030134300 -0.017170121 0.027680839 20 6 0.000045199 0.000195720 -0.000100647 21 6 0.000028329 -0.000106137 0.000152593 22 6 -0.000337197 0.000241117 0.000175120 23 6 0.000770656 -0.000349992 0.000647633 24 6 0.000063051 -0.000131886 -0.000456205 25 6 0.000220720 0.000062430 0.000039423 26 6 0.000065710 0.000231378 0.000120369 27 6 -0.000037873 -0.000069847 -0.000028255 28 6 0.000017286 -0.000003728 -0.000003562 29 6 -0.000042980 -0.000079955 -0.000040204 30 6 -0.000033773 -0.000067399 -0.000032223 31 6 -0.000076365 -0.000101334 -0.000053835 32 1 -0.000013031 -0.000008518 0.000029263 33 1 0.000006022 0.000036872 0.000012963 34 1 0.000045654 0.000073721 0.000000170 35 1 -0.000046078 -0.000061971 0.000011215 36 1 -0.000064312 -0.000031429 -0.000042578 37 1 -0.000005801 -0.000050652 0.000005032 38 1 -0.000018965 0.000002630 -0.000017427 39 1 -0.000028549 -0.000012936 -0.000018064 40 1 -0.000016883 -0.000048375 0.000003001 41 1 0.000035218 0.000051827 0.000013887 42 1 0.000037238 0.000079270 0.000033754 43 1 0.000004204 0.000012923 0.000010988 44 1 -0.000026276 -0.000026866 0.000013142 45 1 -0.000057222 0.000038218 0.000006548 46 1 0.000001386 0.000001198 -0.000000338 47 1 -0.000017011 0.000017285 -0.000027546 48 1 -0.000023937 -0.000005025 -0.000004086 ------------------------------------------------------------------- Cartesian Forces: Max 0.030842418 RMS 0.005284275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045271406 RMS 0.002808950 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 159 160 161 162 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 173 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315288 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27889 0.00000 0.00000 0.00000 0.00000 3.27889 R2 3.24803 -0.00001 0.00000 -0.00001 -0.00001 3.24802 R3 2.56256 0.00001 0.00000 0.00001 0.00001 2.56257 R4 2.53655 -0.00001 0.00000 -0.00001 -0.00001 2.53654 R5 2.64992 -0.00001 0.00000 -0.00002 -0.00002 2.64991 R6 1.83777 -0.00004 0.00000 -0.00004 -0.00004 1.83772 R7 2.55466 0.00001 0.00000 0.00001 0.00001 2.55467 R8 2.54337 -0.00004 0.00000 -0.00005 -0.00005 2.54333 R9 2.73163 -0.00001 0.00000 -0.00002 -0.00002 2.73161 R10 2.49402 -0.00005 0.00000 -0.00005 -0.00005 2.49397 R11 2.56906 -0.00001 0.00000 -0.00001 -0.00001 2.56905 R12 2.49332 -0.00001 0.00000 -0.00001 -0.00001 2.49331 R13 2.46032 0.00003 0.00000 0.00004 0.00004 2.46036 R14 2.60692 -0.00002 0.00000 -0.00002 -0.00002 2.60690 R15 2.22853 -0.04527 0.00000 -0.05000 -0.05000 2.17853 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93550 0.00004 0.00000 0.00005 0.00005 2.93555 R19 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R20 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R21 2.95663 -0.00005 0.00000 -0.00005 -0.00005 2.95658 R22 2.88427 -0.00001 0.00000 -0.00001 -0.00001 2.88426 R23 2.90133 0.00001 0.00000 0.00002 0.00002 2.90134 R24 2.84631 0.00002 0.00000 0.00002 0.00002 2.84633 R25 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R26 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58137 -0.00002 0.00000 -0.00003 -0.00003 2.58134 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04028 R31 2.78713 -0.00006 0.00000 -0.00007 -0.00007 2.78706 R32 2.71440 -0.00090 0.00000 -0.00099 -0.00099 2.71341 R33 2.64504 0.00013 0.00000 0.00014 0.00014 2.64519 R34 2.64407 0.00013 0.00000 0.00015 0.00015 2.64422 R35 2.61841 -0.00015 0.00000 -0.00016 -0.00016 2.61824 R36 2.04964 -0.00001 0.00000 -0.00001 -0.00001 2.04963 R37 2.64394 0.00033 0.00000 0.00036 0.00036 2.64430 R38 2.04839 -0.00001 0.00000 -0.00002 -0.00002 2.04838 R39 2.64268 0.00035 0.00000 0.00038 0.00038 2.64307 R40 2.61963 -0.00014 0.00000 -0.00015 -0.00015 2.61948 R41 2.04848 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R42 2.04762 -0.00001 0.00000 -0.00001 -0.00001 2.04762 R43 2.63331 0.00002 0.00000 0.00002 0.00002 2.63333 R44 2.63556 0.00002 0.00000 0.00002 0.00002 2.63558 R45 2.61837 0.00000 0.00000 0.00000 0.00000 2.61836 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61770 0.00001 0.00000 0.00001 0.00001 2.61771 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61557 0.00000 0.00000 0.00000 0.00000 2.61557 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56234 0.00001 0.00000 0.00001 0.00001 1.56235 A2 1.86528 0.00001 0.00000 0.00002 0.00002 1.86530 A3 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A4 2.10782 -0.00002 0.00000 -0.00002 -0.00002 2.10780 A5 2.26033 0.00001 0.00000 0.00002 0.00002 2.26035 A6 1.78669 0.00000 0.00000 0.00000 0.00000 1.78670 A7 1.78509 0.00002 0.00000 0.00002 0.00002 1.78511 A8 1.95880 -0.00002 0.00000 -0.00002 -0.00002 1.95878 A9 2.01092 -0.00001 0.00000 -0.00001 -0.00001 2.01091 A10 2.12231 -0.00002 0.00000 -0.00003 -0.00003 2.12228 A11 2.14994 0.00003 0.00000 0.00004 0.00004 2.14998 A12 1.92921 -0.00001 0.00000 -0.00001 -0.00001 1.92920 A13 2.14393 0.00003 0.00000 0.00003 0.00003 2.14396 A14 2.21003 -0.00002 0.00000 -0.00002 -0.00002 2.21001 A15 1.95436 0.00001 0.00000 0.00001 0.00001 1.95437 A16 1.90512 0.00001 0.00000 0.00001 0.00001 1.90514 A17 1.85589 0.00001 0.00000 0.00001 0.00001 1.85590 A18 1.92982 -0.00004 0.00000 -0.00004 -0.00004 1.92978 A19 1.91736 0.00003 0.00000 0.00004 0.00004 1.91739 A20 1.89919 -0.00003 0.00000 -0.00003 -0.00003 1.89916 A21 1.91584 -0.00002 0.00000 -0.00003 -0.00003 1.91581 A22 1.92878 0.00006 0.00000 0.00007 0.00007 1.92885 A23 1.86691 0.00004 0.00000 0.00004 0.00004 1.86695 A24 1.91805 -0.00009 0.00000 -0.00010 -0.00010 1.91795 A25 1.90869 -0.00004 0.00000 -0.00005 -0.00005 1.90864 A26 1.92489 0.00006 0.00000 0.00007 0.00007 1.92496 A27 1.94260 0.00002 0.00000 0.00002 0.00002 1.94263 A28 1.92671 0.00007 0.00000 0.00007 0.00007 1.92678 A29 1.88387 -0.00001 0.00000 -0.00001 -0.00001 1.88387 A30 1.91597 -0.00007 0.00000 -0.00008 -0.00008 1.91589 A31 1.90399 -0.00002 0.00000 -0.00002 -0.00002 1.90397 A32 1.88952 0.00002 0.00000 0.00002 0.00002 1.88954 A33 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A34 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A35 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A36 1.89956 0.00001 0.00000 0.00001 0.00001 1.89957 A37 1.89511 0.00000 0.00000 0.00000 0.00000 1.89512 A38 1.89218 -0.00002 0.00000 -0.00002 -0.00002 1.89215 A39 1.98446 -0.00001 0.00000 -0.00001 -0.00001 1.98445 A40 2.14260 0.00001 0.00000 0.00001 0.00001 2.14261 A41 2.15608 0.00000 0.00000 0.00000 0.00000 2.15608 A42 1.92629 -0.00002 0.00000 -0.00002 -0.00002 1.92627 A43 2.11194 -0.00006 0.00000 -0.00006 -0.00006 2.11187 A44 2.24481 0.00007 0.00000 0.00008 0.00008 2.24488 A45 1.99273 0.00004 0.00000 0.00004 0.00004 1.99277 A46 2.08140 0.00000 0.00000 0.00000 0.00000 2.08140 A47 2.20904 -0.00004 0.00000 -0.00004 -0.00004 2.20900 A48 2.11407 -0.00004 0.00000 -0.00004 -0.00004 2.11403 A49 2.09072 -0.00006 0.00000 -0.00006 -0.00006 2.09065 A50 2.07836 0.00010 0.00000 0.00011 0.00011 2.07847 A51 2.10687 0.00001 0.00000 0.00001 0.00001 2.10688 A52 2.09925 0.00001 0.00000 0.00001 0.00001 2.09926 A53 2.07686 -0.00002 0.00000 -0.00002 -0.00002 2.07684 A54 2.08910 -0.00009 0.00000 -0.00010 -0.00010 2.08900 A55 2.10102 0.00002 0.00000 0.00003 0.00003 2.10104 A56 2.09300 0.00007 0.00000 0.00007 0.00007 2.09307 A57 2.09173 0.00000 0.00000 0.00000 0.00000 2.09174 A58 2.09539 -0.00007 0.00000 -0.00008 -0.00008 2.09531 A59 2.09605 0.00007 0.00000 0.00007 0.00007 2.09612 A60 2.08986 -0.00010 0.00000 -0.00011 -0.00011 2.08975 A61 2.09302 0.00007 0.00000 0.00008 0.00008 2.09310 A62 2.10030 0.00003 0.00000 0.00003 0.00003 2.10033 A63 2.10608 0.00001 0.00000 0.00002 0.00002 2.10609 A64 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A65 2.09309 -0.00001 0.00000 -0.00001 -0.00001 2.09308 A66 2.09857 -0.00002 0.00000 -0.00002 -0.00002 2.09855 A67 2.13962 0.00003 0.00000 0.00003 0.00003 2.13965 A68 2.04453 -0.00001 0.00000 -0.00001 -0.00001 2.04452 A69 2.09325 0.00001 0.00000 0.00001 0.00001 2.09326 A70 2.08750 0.00001 0.00000 0.00001 0.00001 2.08751 A71 2.10241 -0.00001 0.00000 -0.00001 -0.00001 2.10239 A72 2.07083 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07568 0.00001 0.00000 0.00001 0.00001 2.07568 A74 2.13668 0.00000 0.00000 0.00000 0.00000 2.13668 A75 2.06340 0.00000 0.00000 0.00000 0.00000 2.06339 A76 2.09975 0.00001 0.00000 0.00001 0.00001 2.09975 A77 2.12004 -0.00001 0.00000 -0.00001 -0.00001 2.12004 A78 2.08103 0.00001 0.00000 0.00001 0.00001 2.08104 A79 2.11962 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08253 -0.00001 0.00000 -0.00001 -0.00001 2.08252 A81 2.08457 0.00001 0.00000 0.00001 0.00001 2.08458 A82 2.05112 -0.00001 0.00000 -0.00001 -0.00001 2.05111 A83 2.14747 -0.00001 0.00000 -0.00001 -0.00001 2.14747 A84 3.13725 0.00021 0.00000 0.00024 0.00024 3.13749 A85 3.14493 -0.00010 0.00000 -0.00012 -0.00012 3.14482 D1 0.00012 -0.00001 0.00000 -0.00001 -0.00001 0.00012 D2 3.13273 -0.00010 0.00000 -0.00011 -0.00011 3.13262 D3 0.00955 -0.00007 0.00000 -0.00007 -0.00007 0.00947 D4 -3.11477 0.00010 0.00000 0.00011 0.00011 -3.11466 D5 1.21858 -0.00006 0.00000 -0.00007 -0.00007 1.21851 D6 -0.89973 0.00003 0.00000 0.00003 0.00003 -0.89970 D7 -2.99550 -0.00010 0.00000 -0.00011 -0.00011 -2.99562 D8 0.00686 -0.00003 0.00000 -0.00003 -0.00003 0.00682 D9 3.08353 -0.00002 0.00000 -0.00002 -0.00002 3.08351 D10 -0.00882 0.00005 0.00000 0.00006 0.00006 -0.00877 D11 3.13726 0.00002 0.00000 0.00003 0.00003 3.13728 D12 -3.07811 0.00004 0.00000 0.00004 0.00004 -3.07807 D13 0.06797 0.00001 0.00000 0.00001 0.00001 0.06798 D14 -1.60408 -0.00004 0.00000 -0.00004 -0.00004 -1.60412 D15 2.53635 -0.00001 0.00000 -0.00001 -0.00001 2.53634 D16 0.49027 0.00001 0.00000 0.00001 0.00001 0.49028 D17 1.45822 -0.00002 0.00000 -0.00003 -0.00003 1.45819 D18 -0.68453 0.00001 0.00000 0.00001 0.00001 -0.68453 D19 -2.73062 0.00003 0.00000 0.00003 0.00003 -2.73059 D20 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00295 D21 3.13207 0.00000 0.00000 0.00000 0.00000 3.13207 D22 -0.00210 0.00003 0.00000 0.00003 0.00003 -0.00207 D23 -3.13700 0.00003 0.00000 0.00003 0.00003 -3.13697 D24 0.00645 -0.00005 0.00000 -0.00005 -0.00005 0.00640 D25 -3.13984 -0.00002 0.00000 -0.00002 -0.00002 -3.13986 D26 -0.00979 0.00008 0.00000 0.00009 0.00009 -0.00970 D27 3.14087 0.00017 0.00000 0.00019 0.00019 3.14106 D28 0.01763 -0.00013 0.00000 -0.00015 -0.00015 0.01748 D29 -3.12790 -0.00025 0.00000 -0.00027 -0.00027 -3.12818 D30 0.92853 0.00002 0.00000 0.00002 0.00002 0.92855 D31 3.05327 0.00002 0.00000 0.00002 0.00002 3.05330 D32 -1.11458 0.00001 0.00000 0.00001 0.00001 -1.11457 D33 3.05721 0.00001 0.00000 0.00002 0.00002 3.05723 D34 -1.10123 0.00002 0.00000 0.00002 0.00002 -1.10121 D35 1.01410 0.00001 0.00000 0.00001 0.00001 1.01410 D36 -1.12950 -0.00002 0.00000 -0.00002 -0.00002 -1.12953 D37 0.99523 -0.00002 0.00000 -0.00002 -0.00002 0.99522 D38 3.11056 -0.00003 0.00000 -0.00003 -0.00003 3.11053 D39 -1.02668 -0.00010 0.00000 -0.00011 -0.00011 -1.02680 D40 1.10556 -0.00014 0.00000 -0.00015 -0.00015 1.10541 D41 -3.11557 -0.00008 0.00000 -0.00009 -0.00009 -3.11566 D42 3.13950 -0.00006 0.00000 -0.00006 -0.00006 3.13944 D43 -1.01143 -0.00009 0.00000 -0.00010 -0.00010 -1.01153 D44 1.05062 -0.00004 0.00000 -0.00004 -0.00004 1.05058 D45 1.03393 0.00002 0.00000 0.00002 0.00002 1.03395 D46 -3.11701 -0.00001 0.00000 -0.00002 -0.00002 -3.11703 D47 -1.05496 0.00004 0.00000 0.00004 0.00004 -1.05492 D48 -0.02546 -0.00002 0.00000 -0.00002 -0.00002 -0.02548 D49 -3.13316 -0.00003 0.00000 -0.00004 -0.00004 -3.13319 D50 2.04829 -0.00005 0.00000 -0.00005 -0.00005 2.04823 D51 -1.05941 -0.00006 0.00000 -0.00007 -0.00007 -1.05948 D52 -2.12372 -0.00015 0.00000 -0.00017 -0.00017 -2.12389 D53 1.05177 -0.00017 0.00000 -0.00018 -0.00018 1.05159 D54 1.00290 0.00002 0.00000 0.00002 0.00002 1.00292 D55 3.10036 0.00003 0.00000 0.00004 0.00004 3.10040 D56 -1.08958 0.00001 0.00000 0.00001 0.00001 -1.08957 D57 -1.13555 -0.00003 0.00000 -0.00003 -0.00003 -1.13558 D58 0.96191 -0.00001 0.00000 -0.00001 -0.00001 0.96190 D59 3.05516 -0.00004 0.00000 -0.00004 -0.00004 3.05512 D60 3.07980 0.00001 0.00000 0.00001 0.00001 3.07981 D61 -1.10592 0.00002 0.00000 0.00003 0.00003 -1.10589 D62 0.98732 0.00000 0.00000 0.00000 0.00000 0.98732 D63 2.36545 0.00001 0.00000 0.00002 0.00002 2.36547 D64 -0.78601 -0.00009 0.00000 -0.00010 -0.00010 -0.78611 D65 -1.76989 0.00003 0.00000 0.00004 0.00004 -1.76985 D66 1.36183 -0.00007 0.00000 -0.00008 -0.00008 1.36176 D67 0.30687 -0.00002 0.00000 -0.00003 -0.00003 0.30684 D68 -2.84460 -0.00013 0.00000 -0.00014 -0.00014 -2.84474 D69 -0.01718 0.00013 0.00000 0.00014 0.00014 -0.01704 D70 3.12870 0.00025 0.00000 0.00028 0.00028 3.12897 D71 3.10546 -0.00006 0.00000 -0.00007 -0.00007 3.10540 D72 -0.03185 0.00006 0.00000 0.00007 0.00007 -0.03178 D73 2.83193 0.00012 0.00000 0.00013 0.00013 2.83207 D74 -0.30054 -0.00004 0.00000 -0.00005 -0.00005 -0.30059 D75 -0.31413 -0.00001 0.00000 -0.00001 -0.00001 -0.31414 D76 2.83658 -0.00017 0.00000 -0.00019 -0.00019 2.83639 D77 3.13933 -0.00017 0.00000 -0.00019 -0.00019 3.13914 D78 -0.02446 -0.00011 0.00000 -0.00012 -0.00012 -0.02459 D79 -0.01132 -0.00001 0.00000 -0.00001 -0.00001 -0.01133 D80 3.10808 0.00005 0.00000 0.00006 0.00006 3.10813 D81 3.13819 0.00023 0.00000 0.00025 0.00025 3.13844 D82 -0.00411 0.00009 0.00000 0.00010 0.00010 -0.00401 D83 0.00553 0.00007 0.00000 0.00007 0.00007 0.00560 D84 -3.13677 -0.00007 0.00000 -0.00007 -0.00007 -3.13685 D85 0.00903 -0.00006 0.00000 -0.00006 -0.00006 0.00897 D86 3.13790 0.00003 0.00000 0.00004 0.00004 3.13794 D87 -3.11065 -0.00012 0.00000 -0.00013 -0.00013 -3.11077 D88 0.01822 -0.00003 0.00000 -0.00003 -0.00003 0.01819 D89 3.13498 0.00011 0.00000 0.00013 0.00013 3.13511 D90 -0.00090 0.00006 0.00000 0.00006 0.00006 -0.00083 D91 0.00606 0.00003 0.00000 0.00003 0.00003 0.00609 D92 -3.12983 -0.00003 0.00000 -0.00003 -0.00003 -3.12986 D93 -3.14068 -0.00006 0.00000 -0.00006 -0.00006 -3.14074 D94 0.00229 -0.00003 0.00000 -0.00003 -0.00003 0.00225 D95 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00480 D96 3.13816 0.00003 0.00000 0.00003 0.00003 3.13819 D97 0.00244 -0.00007 0.00000 -0.00007 -0.00007 0.00237 D98 -3.13844 0.00007 0.00000 0.00008 0.00008 -3.13836 D99 -3.14053 -0.00009 0.00000 -0.00010 -0.00010 -3.14063 D100 0.00178 0.00004 0.00000 0.00005 0.00005 0.00183 D101 -3.10936 0.00003 0.00000 0.00003 0.00003 -3.10933 D102 0.02558 -0.00005 0.00000 -0.00005 -0.00005 0.02553 D103 0.00014 0.00004 0.00000 0.00004 0.00004 0.00018 D104 3.13508 -0.00003 0.00000 -0.00004 -0.00004 3.13504 D105 -0.02726 0.00004 0.00000 0.00004 0.00004 -0.02722 D106 3.10590 0.00001 0.00000 0.00001 0.00001 3.10591 D107 -3.13595 0.00003 0.00000 0.00003 0.00003 -3.13592 D108 -0.00278 -0.00001 0.00000 -0.00001 -0.00001 -0.00279 D109 -3.14017 -0.00008 0.00000 -0.00009 -0.00009 -3.14025 D110 0.00257 -0.00004 0.00000 -0.00005 -0.00005 0.00252 D111 0.00814 0.00000 0.00000 0.00000 0.00000 0.00813 D112 -3.13231 0.00003 0.00000 0.00003 0.00003 -3.13228 D113 3.14010 0.00004 0.00000 0.00005 0.00005 3.14015 D114 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00004 D115 -0.00264 0.00001 0.00000 0.00001 0.00001 -0.00262 D116 3.14050 -0.00004 0.00000 -0.00005 -0.00005 3.14045 D117 0.00002 0.00002 0.00000 0.00003 0.00003 0.00004 D118 -3.14018 -0.00003 0.00000 -0.00003 -0.00003 -3.14022 D119 3.14005 0.00008 0.00000 0.00009 0.00009 3.14014 D120 -0.00015 0.00003 0.00000 0.00003 0.00003 -0.00013 D121 3.13604 -0.00006 0.00000 -0.00006 -0.00006 3.13598 D122 0.00273 -0.00003 0.00000 -0.00003 -0.00003 0.00270 D123 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D124 -3.14022 0.00003 0.00000 0.00003 0.00003 -3.14019 Item Value Threshold Converged? Maximum Force 0.045271 0.000002 NO RMS Force 0.002809 0.000001 NO Maximum Displacement 0.033613 0.000006 NO RMS Displacement 0.003153 0.000004 NO Predicted change in Energy=-1.275985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997650 7.912159 6.656275 2 9 0 -2.017130 10.825522 2.857667 3 9 0 2.367935 9.490626 -0.033786 4 8 0 1.071180 8.382338 4.436791 5 7 0 1.131114 11.133210 5.104783 6 7 0 2.140248 10.857820 5.961155 7 7 0 2.751618 12.480884 4.508366 8 7 0 -0.514785 7.343374 6.472705 9 7 0 3.798190 4.366061 12.001988 10 6 0 3.083520 11.690968 5.563856 11 6 0 1.517315 12.095237 4.246460 12 6 0 -0.100186 10.377065 5.145244 13 6 0 -0.067064 9.160137 4.180302 14 6 0 -1.365943 8.305848 4.356180 15 6 0 -1.368356 7.093884 3.413652 16 6 0 -1.500001 7.842030 5.782915 17 6 0 -2.215932 7.223346 8.023261 18 6 0 -0.896473 6.996500 7.752175 19 6 0 3.010597 4.808552 11.285810 20 6 0 0.105499 6.430964 8.674886 21 6 0 -0.116248 6.405752 10.056753 22 6 0 0.829650 5.869770 10.915620 23 6 0 2.024559 5.357530 10.398071 24 6 0 2.261298 5.386139 9.019898 25 6 0 1.305274 5.918557 8.169011 26 6 0 0.048394 9.657906 2.742094 27 6 0 1.165481 9.333571 1.974791 28 6 0 1.281943 9.820489 0.682825 29 6 0 0.320702 10.634543 0.106454 30 6 0 -0.799049 10.965623 0.861231 31 6 0 -0.914309 10.475438 2.150484 32 1 0 4.044176 11.735100 6.056558 33 1 0 0.874674 12.476648 3.465937 34 1 0 0.933918 7.957448 5.300705 35 1 0 -2.222037 8.942848 4.121351 36 1 0 -2.763818 7.011931 8.929245 37 1 0 -1.025705 6.825866 10.472432 38 1 0 0.653790 5.856098 11.985126 39 1 0 3.189294 4.991433 8.622288 40 1 0 1.484183 5.939535 7.100537 41 1 0 1.939734 8.706941 2.396434 42 1 0 0.447198 10.996881 -0.906449 43 1 0 -1.583290 11.597563 0.461800 44 1 0 -0.933655 11.036994 4.901268 45 1 0 -0.214361 10.031666 6.173285 46 1 0 -0.484225 6.478850 3.592787 47 1 0 -2.260691 6.485072 3.577430 48 1 0 -1.359938 7.420293 2.371310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886566 0.000000 3 F 8.719975 5.419525 0.000000 4 O 4.658601 4.242693 4.784969 0.000000 5 N 5.461592 3.880160 5.534681 2.831449 0.000000 6 N 5.963062 5.188109 6.153079 3.097516 1.351875 7 N 7.651199 5.310931 5.451605 4.430246 2.190427 8 N 2.553789 5.239360 7.433383 2.782028 4.352361 9 N 9.345315 12.615910 13.159279 8.988841 10.023923 10 C 7.242472 5.838586 6.056993 4.033215 2.081762 11 C 6.609861 4.004150 5.082131 3.744447 1.345870 12 C 4.093199 3.018078 5.805148 2.419286 1.445507 13 C 4.034380 2.885416 4.878214 1.402269 2.486627 14 C 2.847436 3.003056 5.883651 2.439656 3.845735 15 C 3.720051 3.828205 5.620415 2.942493 5.042165 16 C 1.735116 4.210193 7.177243 2.952111 4.267845 17 C 1.718778 6.300679 9.542976 5.001114 5.916694 18 C 2.540546 6.314546 8.803307 4.096826 5.313395 19 C 8.195366 11.511541 12.266543 7.965071 9.040954 20 C 3.987264 7.593269 9.503742 4.764647 5.992382 21 C 4.704784 8.658785 10.840045 6.074608 6.958935 22 C 6.079605 9.878980 11.634707 6.953169 7.846050 23 C 6.763856 10.153417 11.226042 6.752426 7.885152 24 C 6.294762 9.266333 9.941196 5.603433 7.045159 25 C 4.977748 7.957830 9.009706 4.478223 6.050821 26 C 5.258025 2.375516 3.621293 2.354817 2.988495 27 C 6.424046 3.624142 2.346261 2.641057 3.610641 28 C 7.592019 4.077244 1.342281 4.025539 4.615160 29 C 7.830900 3.615399 2.349336 4.938367 5.088097 30 C 6.909415 2.342885 3.606447 4.791216 4.664906 31 C 5.586847 1.356054 4.063744 3.681092 3.652986 32 H 8.035040 6.913731 6.703710 4.764805 3.123152 33 H 6.782898 3.385076 4.836757 4.212428 2.134574 34 H 4.158948 4.785705 5.732698 0.972482 3.187905 35 H 2.844246 2.276697 6.215550 3.355437 4.124130 36 H 2.455908 7.208681 10.621428 6.063611 6.839733 37 H 4.430763 8.658223 11.357744 6.576359 7.212263 38 H 6.779164 10.730307 12.672897 7.970788 8.684173 39 H 7.118576 9.714644 9.790045 5.788180 7.370914 40 H 4.916853 7.357582 8.018094 3.637774 5.575119 41 H 6.569298 4.511973 2.589110 2.241162 3.725024 42 H 8.864382 4.502316 2.592214 5.981254 6.051548 43 H 7.345348 2.554299 4.505216 5.760593 5.398232 44 H 4.135785 2.322702 6.135675 3.358914 2.077004 45 H 3.531613 3.856618 6.744531 2.718145 2.040931 46 H 4.213863 4.667308 5.509777 2.599018 5.153496 47 H 3.472603 4.406460 6.595333 3.929311 5.953347 48 H 4.613562 3.502004 4.895693 3.331978 5.240512 6 7 8 9 10 6 N 0.000000 7 N 2.262456 0.000000 8 N 4.434209 6.397032 0.000000 9 N 9.021272 11.095045 7.618340 0.000000 10 C 1.319752 1.359480 5.716238 9.778269 0.000000 11 C 2.204412 1.319402 5.627237 11.184398 2.086137 12 C 2.432361 3.600618 3.337263 9.916876 3.469519 13 C 3.305419 4.368061 2.959086 9.955005 4.271477 14 C 4.624054 5.865867 2.475985 10.032376 5.719724 15 C 5.741715 6.869669 3.185692 10.387190 6.750982 16 C 4.730557 6.420258 1.301968 8.878629 5.989239 17 C 6.036389 8.041937 2.304894 7.756546 7.354761 18 C 5.228692 7.342298 1.379512 6.857111 6.532007 19 C 8.105745 10.240386 6.482255 1.152827 8.950627 20 C 5.576880 7.807905 2.463097 5.382322 6.798144 21 C 6.456516 8.713006 3.726039 4.823598 7.639250 22 C 7.151575 9.404982 4.870165 3.500509 8.222387 23 C 7.067729 9.271430 5.079403 2.588692 8.037628 24 C 6.269757 8.421980 4.245656 3.506488 7.236791 25 C 5.474315 7.652214 2.867084 4.828725 6.577972 26 C 4.022189 4.289096 4.426250 11.305318 4.616024 27 C 4.377740 4.340555 5.197635 11.495738 4.702933 28 C 5.447340 4.885941 6.548820 12.814278 5.528910 29 C 6.134992 5.356786 7.215191 13.888503 6.207450 30 C 5.887302 5.310824 6.685068 13.740644 6.141267 31 C 4.898750 4.797962 5.352667 12.513363 5.395485 32 H 2.098491 2.150302 6.343860 9.471609 1.080539 33 H 3.232399 2.146997 6.109153 12.132301 3.146039 34 H 3.209919 4.938958 1.961991 8.124611 4.316157 35 H 5.107008 6.115940 3.316910 10.922204 6.146700 36 H 6.902918 8.937206 3.347028 7.713774 8.210395 37 H 6.828728 9.045302 4.065301 5.626735 8.040464 38 H 7.969630 10.207380 5.827894 3.479618 9.010105 39 H 6.526608 8.556155 4.885952 3.490589 7.365389 40 H 5.090986 7.149475 2.522064 5.643994 6.164272 41 H 4.168180 4.400235 4.949743 10.703446 4.499470 42 H 7.074584 6.069006 8.290080 14.893779 7.021168 43 H 6.682430 5.995530 7.441156 14.643458 6.915115 44 H 3.256431 3.977489 4.035802 10.831062 4.123639 45 H 2.504339 4.191378 2.721548 9.064955 3.741752 46 H 5.627824 6.879926 3.007036 9.670451 6.616653 47 H 6.646152 7.870175 3.488193 10.591196 7.720611 48 H 6.079052 6.861595 4.188274 11.343922 6.940845 11 12 13 14 15 11 C 0.000000 12 C 2.525121 0.000000 13 C 3.336083 1.553424 0.000000 14 C 4.762844 2.552392 1.564553 0.000000 15 C 5.833884 3.922493 2.559397 1.535325 0.000000 16 C 5.436420 2.965217 2.521723 1.506211 2.488064 17 C 7.206711 4.765009 4.810107 3.916858 4.688672 18 C 6.641802 4.342624 4.257643 3.669820 4.365197 19 C 10.241003 8.853918 8.882373 8.910946 9.293484 20 C 7.327222 5.298339 5.261127 4.932703 5.503844 21 C 8.294473 6.316210 6.490126 6.137478 6.795005 22 C 9.149154 7.380890 7.549511 7.333577 7.912598 23 C 9.137632 7.569839 7.582569 7.529444 7.956689 24 C 8.267480 6.745287 6.563994 6.590284 6.893531 25 C 7.320024 5.567475 5.319864 5.231848 5.580603 26 C 3.218918 2.512847 1.526285 2.536471 3.005392 27 C 3.593197 3.569673 2.532494 3.624270 3.675167 28 C 4.234309 4.704599 3.806341 4.774828 4.681440 29 C 4.550292 5.062890 4.349767 5.131059 5.130960 30 C 4.254568 4.380363 3.848612 4.428368 4.672186 31 C 3.595783 3.105006 2.562811 3.126690 3.638223 32 H 3.129087 4.455389 5.201257 6.627250 7.604035 33 H 1.080591 2.859838 3.520857 4.817517 5.831644 34 H 4.309651 2.635923 1.924508 2.510552 3.099545 35 H 4.892439 2.758186 2.166702 1.092616 2.155987 36 H 8.129980 5.721689 5.868537 4.953907 5.689974 37 H 8.543767 6.468890 6.779286 6.301956 7.072172 38 H 9.977950 8.233566 8.505974 8.263257 8.893332 39 H 8.509255 7.205244 6.907474 7.066485 7.233420 40 H 6.785244 5.101478 4.615888 4.610222 4.802356 41 H 3.883502 3.808746 2.723014 3.863803 3.818395 42 H 5.376244 6.107928 5.432598 6.182589 6.098597 43 H 4.917833 5.062002 4.697578 5.103805 5.389133 44 H 2.748800 1.090734 2.189376 2.818360 4.236755 45 H 3.312051 1.090506 2.180193 2.757981 4.192594 46 H 5.998105 4.213514 2.776418 2.167515 1.091808 47 H 6.796682 4.719475 3.511613 2.173075 1.092583 48 H 5.800851 4.245490 2.823301 2.173465 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431970 0.000000 18 C 2.226466 1.365986 0.000000 19 C 7.734943 6.617557 5.704287 0.000000 20 C 3.596142 2.538016 1.474848 4.229508 0.000000 21 C 4.716286 3.035164 2.503760 3.720053 1.399773 22 C 5.971745 4.412876 3.775765 2.453519 2.420789 23 C 6.316243 5.206030 4.268420 1.435873 2.793638 24 C 5.536861 4.941073 3.764558 2.455487 2.420363 25 C 4.154849 3.758006 2.486645 3.722187 1.399261 26 C 3.865427 6.240591 5.751241 10.260895 6.753847 27 C 4.881732 7.243687 6.564429 10.515481 7.378345 28 C 6.137136 8.535941 7.918089 11.854580 8.760477 29 C 6.582956 8.985912 8.554176 12.890141 9.546436 30 C 5.871213 8.204077 7.952895 12.692312 9.079348 31 C 4.524647 6.838117 6.594109 11.444330 7.743747 32 H 6.780028 7.963216 7.052621 8.740162 7.106524 33 H 5.699751 7.610403 7.179194 11.158507 8.017174 34 H 2.483911 4.227621 3.206783 7.074576 3.794935 35 H 2.119889 4.263992 4.327618 9.787867 5.697514 36 H 3.490800 1.079667 2.207421 6.614540 2.938571 37 H 4.821733 2.751921 2.728665 4.585071 2.160264 38 H 6.859312 5.079473 4.649914 2.672253 3.404229 39 H 6.178789 5.878497 4.633668 2.675767 3.403646 40 H 3.776370 4.023734 2.685019 4.596257 2.149616 41 H 4.903886 7.150650 6.297113 9.765510 6.925565 42 H 7.648023 10.053435 9.632252 13.911061 10.619150 43 H 6.513465 8.758408 8.648183 13.577690 9.848885 44 H 3.362417 5.092641 4.945164 9.752589 6.044464 45 H 2.569001 3.913485 3.488611 7.988692 4.396064 46 H 2.772495 4.814789 4.211701 8.613146 5.116425 47 H 2.698917 4.506936 4.421668 9.487694 5.620129 48 H 3.440425 5.719795 5.417389 10.266016 6.546858 21 22 23 24 25 21 C 0.000000 22 C 1.385515 0.000000 23 C 2.407971 1.399305 0.000000 24 C 2.787006 2.424309 1.398651 0.000000 25 C 2.412811 2.787913 2.408491 1.386167 0.000000 26 C 8.006738 9.042503 9.000691 7.909220 6.709241 27 C 8.690976 9.594223 9.354067 8.149636 7.074619 28 C 10.074021 10.978290 10.717065 9.493650 8.442074 29 C 10.820446 11.823712 11.690482 10.524312 9.392270 30 C 10.286704 11.389079 11.418178 10.346991 9.127141 31 C 8.927953 10.053914 10.141628 9.119994 7.868570 32 H 7.855739 8.267149 7.975023 7.229754 6.767290 33 H 9.015351 9.957442 10.002928 9.112877 8.081639 34 H 5.111810 5.991372 5.825136 4.712320 3.538666 35 H 6.789713 8.057213 8.383632 7.533009 6.162127 36 H 2.940808 4.261833 5.274755 5.282348 4.281463 37 H 1.084618 2.133747 3.386097 3.871312 3.400356 38 H 2.147953 1.083954 2.155532 3.405513 3.871830 39 H 3.870994 3.405696 2.155003 1.084003 2.148150 40 H 3.393811 3.871451 3.391823 2.143386 1.083552 41 H 8.258512 9.047560 8.674787 7.416293 6.442070 42 H 11.899064 12.891658 12.731163 11.545724 10.435020 43 H 11.007735 12.161918 12.275343 11.251830 9.999801 44 H 6.978222 8.122923 8.439323 7.687847 6.472198 45 H 5.313963 6.395395 6.686488 5.984398 4.817663 46 H 6.474845 7.464659 7.339158 6.179438 4.945509 47 H 6.825435 7.986103 8.133625 7.160761 5.841204 48 H 7.851248 8.955648 8.952022 7.839314 6.555295 26 27 28 29 30 26 C 0.000000 27 C 1.393496 0.000000 28 C 2.405965 1.385579 0.000000 29 C 2.823928 2.428346 1.385234 0.000000 30 C 2.442525 2.786214 2.381951 1.390376 0.000000 31 C 1.394689 2.379129 2.721489 2.393454 1.384102 32 H 5.591662 5.542116 6.338192 7.104874 7.144254 33 H 3.025227 3.490991 3.868690 3.871222 3.445148 34 H 3.197218 3.606805 4.991679 5.875638 5.635710 35 H 2.751093 4.029350 4.987143 5.044478 4.092053 36 H 7.293186 8.318283 9.605188 10.023933 9.197002 37 H 8.302546 9.126872 10.494257 11.125302 10.467289 38 H 10.012686 10.609498 11.993873 12.808097 12.327166 39 H 8.137439 8.193851 9.486456 10.610982 10.575057 40 H 5.906251 6.155837 7.502649 8.503764 8.330885 41 H 2.144990 1.081627 2.146890 3.403076 3.867742 42 H 3.906887 3.403538 2.146273 1.083172 2.163054 43 H 3.409457 3.869178 3.378817 2.163068 1.083479 44 H 2.743782 3.984004 4.917726 4.972487 4.042909 45 H 3.461475 4.474221 5.694618 6.120147 5.425132 46 H 3.333730 3.672720 4.770092 5.483814 5.262285 47 H 4.012049 4.735088 5.661626 5.994112 5.439620 48 H 2.669792 3.193056 3.948603 4.276159 3.894137 31 32 33 34 35 31 C 0.000000 32 H 6.436672 0.000000 33 H 2.989267 4.160164 0.000000 34 H 4.436227 4.951331 4.877813 0.000000 35 H 2.818387 7.127912 4.744147 3.510262 0.000000 36 H 7.833784 8.769803 8.541047 5.266266 5.209397 37 H 9.087718 8.324916 9.199661 5.645119 6.800666 38 H 10.978043 9.011398 10.791527 7.012533 8.923977 39 H 9.423275 7.265730 9.379439 4.991681 8.071841 40 H 7.129531 6.421218 7.504377 2.759377 5.624189 41 H 3.366546 5.195665 4.060651 3.163573 4.511244 42 H 3.386804 7.871892 4.635753 6.928478 6.051664 43 H 2.135030 7.936537 3.979851 6.557574 4.565942 44 H 2.807586 5.157601 2.720814 3.623670 2.579467 45 H 4.107285 4.588077 3.807055 2.526326 3.070297 46 H 4.270589 7.362388 6.151120 2.667277 3.061153 47 H 4.446565 8.570894 6.763278 3.917027 2.517540 48 H 3.095361 7.836011 5.635461 3.759211 2.474677 36 37 38 39 40 36 H 0.000000 37 H 2.331755 0.000000 38 H 4.728044 2.459552 0.000000 39 H 6.294137 4.955239 4.299430 0.000000 40 H 4.747601 4.295905 4.955373 2.474273 0.000000 41 H 8.226425 8.806475 10.085830 7.357150 5.476737 42 H 11.087440 12.208429 13.880311 11.592295 9.527009 43 H 9.701510 11.103727 13.067363 11.533086 9.246378 44 H 5.981240 6.984264 8.918672 8.209354 6.055313 45 H 4.818075 5.423845 7.208783 6.556404 4.526631 46 H 5.827393 6.909641 8.492011 6.403361 4.058300 47 H 5.401171 7.013016 8.920716 7.575215 5.170491 48 H 6.718939 8.129774 9.946218 8.103678 5.713777 41 42 43 44 45 41 H 0.000000 42 H 4.287251 0.000000 43 H 4.950778 2.521072 0.000000 44 H 4.467628 5.969752 4.521631 0.000000 45 H 4.545286 7.175788 6.078409 1.773723 0.000000 46 H 3.503030 6.443855 6.100184 4.763485 4.399353 47 H 4.896429 6.913339 6.025246 4.922761 4.848120 48 H 3.541741 5.177010 4.598445 4.434291 4.752539 46 47 48 46 H 0.000000 47 H 1.776544 0.000000 48 H 1.773469 1.772207 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325293 0.0732954 0.0655967 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8571548404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.8146911173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.001060 0.000445 -0.000657 Rot= 1.000000 -0.000009 0.000010 0.000029 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3077 1616. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2405 70. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98703118 A.U. after 11 cycles NFock= 11 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 -0.000027178 -0.000082868 -0.000049333 2 9 0.000023021 0.000050042 0.000013473 3 9 0.000022896 0.000038745 0.000019433 4 8 -0.000064945 -0.000026983 0.000114701 5 7 0.000006265 -0.000006232 -0.000085614 6 7 -0.000001258 0.000040147 0.000039798 7 7 0.000021061 -0.000070372 -0.000055485 8 7 0.000052661 0.000148630 0.000061421 9 7 0.011251718 -0.006236709 0.010073987 10 6 0.000001923 0.000023383 -0.000016301 11 6 -0.000046638 0.000017809 0.000063149 12 6 0.000118363 -0.000013608 0.000026222 13 6 0.000033448 -0.000341275 -0.000332677 14 6 0.000007064 0.000148624 0.000102414 15 6 0.000009671 -0.000000961 -0.000001804 16 6 -0.000014571 0.000023638 0.000006158 17 6 0.000116634 0.000081889 0.000098427 18 6 -0.000101543 -0.000083611 -0.000001236 19 6 -0.011118044 0.005992115 -0.009844153 20 6 0.000140982 0.000144883 -0.000018141 21 6 -0.000052733 -0.000041976 -0.000045517 22 6 0.000202778 0.000004557 -0.000079475 23 6 -0.000220165 0.000204976 -0.000260315 24 6 -0.000071613 -0.000130518 0.000177225 25 6 0.000029769 0.000145189 -0.000011258 26 6 0.000066775 0.000222457 0.000109371 27 6 -0.000042188 -0.000063086 -0.000024740 28 6 0.000008718 0.000001538 0.000000289 29 6 -0.000041005 -0.000080173 -0.000037856 30 6 -0.000031495 -0.000065369 -0.000030545 31 6 -0.000072328 -0.000105944 -0.000047341 32 1 -0.000011560 -0.000005776 0.000025992 33 1 0.000004606 0.000034229 0.000013393 34 1 0.000035047 0.000054829 0.000024987 35 1 -0.000046340 -0.000061641 0.000012592 36 1 -0.000054127 -0.000033216 -0.000043036 37 1 -0.000026648 -0.000035713 -0.000011725 38 1 -0.000020646 0.000002402 0.000002025 39 1 -0.000010692 -0.000018834 -0.000022846 40 1 -0.000034098 -0.000036426 -0.000011095 41 1 0.000032818 0.000050255 0.000015334 42 1 0.000036875 0.000077179 0.000032494 43 1 0.000004037 0.000012395 0.000010135 44 1 -0.000024628 -0.000023743 0.000013692 45 1 -0.000055848 0.000032194 0.000004475 46 1 0.000001115 0.000001039 0.000001014 47 1 -0.000015889 0.000017151 -0.000024729 48 1 -0.000022067 -0.000005263 -0.000006975 ------------------------------------------------------------------- Cartesian Forces: Max 0.011251718 RMS 0.001908134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016339108 RMS 0.001014964 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 160 161 162 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 173 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00355069 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000410 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 3.27889 -0.00002 0.00000 -0.00007 -0.00007 3.27883 R2 3.24802 0.00003 0.00000 0.00008 0.00008 3.24810 R3 2.56257 0.00000 0.00000 0.00000 0.00000 2.56257 R4 2.53654 0.00000 0.00000 0.00000 0.00000 2.53654 R5 2.64991 -0.00001 0.00000 -0.00004 -0.00004 2.64986 R6 1.83772 -0.00001 0.00000 -0.00002 -0.00002 1.83770 R7 2.55467 0.00001 0.00000 0.00002 0.00002 2.55469 R8 2.54333 -0.00002 0.00000 -0.00006 -0.00006 2.54327 R9 2.73161 -0.00001 0.00000 -0.00002 -0.00002 2.73160 R10 2.49397 -0.00001 0.00000 -0.00004 -0.00004 2.49393 R11 2.56905 -0.00001 0.00000 -0.00002 -0.00002 2.56902 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49331 R13 2.46036 0.00002 0.00000 0.00007 0.00007 2.46043 R14 2.60690 0.00000 0.00000 0.00000 0.00000 2.60690 R15 2.17853 0.01634 0.00000 0.05000 0.05000 2.22853 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93555 0.00004 0.00000 0.00011 0.00011 2.93566 R19 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R20 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R21 2.95658 -0.00005 0.00000 -0.00016 -0.00016 2.95642 R22 2.88426 -0.00001 0.00000 -0.00003 -0.00003 2.88423 R23 2.90134 0.00001 0.00000 0.00004 0.00004 2.90138 R24 2.84633 0.00001 0.00000 0.00002 0.00002 2.84634 R25 2.06475 0.00000 0.00000 -0.00001 -0.00001 2.06474 R26 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06412 0.00000 0.00000 0.00001 0.00001 2.06414 R29 2.58134 -0.00002 0.00000 -0.00005 -0.00005 2.58129 R30 2.04028 0.00000 0.00000 -0.00001 -0.00001 2.04027 R31 2.78706 0.00002 0.00000 0.00005 0.00005 2.78711 R32 2.71341 0.00033 0.00000 0.00100 0.00100 2.71441 R33 2.64519 -0.00005 0.00000 -0.00014 -0.00014 2.64504 R34 2.64422 -0.00004 0.00000 -0.00013 -0.00013 2.64409 R35 2.61824 0.00005 0.00000 0.00017 0.00017 2.61841 R36 2.04963 0.00000 0.00000 0.00001 0.00001 2.04965 R37 2.64430 -0.00012 0.00000 -0.00036 -0.00036 2.64394 R38 2.04838 0.00001 0.00000 0.00002 0.00002 2.04839 R39 2.64307 -0.00011 0.00000 -0.00034 -0.00034 2.64272 R40 2.61948 0.00005 0.00000 0.00016 0.00016 2.61964 R41 2.04847 0.00001 0.00000 0.00002 0.00002 2.04849 R42 2.04762 0.00000 0.00000 0.00001 0.00001 2.04763 R43 2.63333 0.00001 0.00000 0.00002 0.00002 2.63335 R44 2.63558 0.00001 0.00000 0.00004 0.00004 2.63562 R45 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61771 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61557 0.00000 0.00000 0.00000 0.00000 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56235 0.00000 0.00000 0.00000 0.00000 1.56236 A2 1.86530 0.00001 0.00000 0.00003 0.00003 1.86532 A3 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A4 2.10780 -0.00001 0.00000 -0.00003 -0.00003 2.10776 A5 2.26035 0.00001 0.00000 0.00004 0.00004 2.26039 A6 1.78670 0.00000 0.00000 0.00001 0.00001 1.78671 A7 1.78511 0.00001 0.00000 0.00002 0.00002 1.78513 A8 1.95878 0.00001 0.00000 0.00002 0.00002 1.95879 A9 2.01091 0.00000 0.00000 -0.00001 -0.00001 2.01089 A10 2.12228 -0.00002 0.00000 -0.00007 -0.00007 2.12222 A11 2.14998 0.00003 0.00000 0.00008 0.00008 2.15006 A12 1.92920 0.00000 0.00000 -0.00001 -0.00001 1.92919 A13 2.14396 0.00002 0.00000 0.00007 0.00007 2.14403 A14 2.21001 -0.00002 0.00000 -0.00006 -0.00006 2.20995 A15 1.95437 0.00001 0.00000 0.00003 0.00003 1.95440 A16 1.90514 0.00001 0.00000 0.00003 0.00003 1.90517 A17 1.85590 0.00001 0.00000 0.00004 0.00004 1.85594 A18 1.92978 -0.00003 0.00000 -0.00010 -0.00010 1.92968 A19 1.91739 0.00003 0.00000 0.00008 0.00008 1.91748 A20 1.89916 -0.00002 0.00000 -0.00008 -0.00008 1.89909 A21 1.91581 -0.00002 0.00000 -0.00006 -0.00006 1.91575 A22 1.92885 0.00005 0.00000 0.00016 0.00016 1.92901 A23 1.86695 0.00004 0.00000 0.00011 0.00011 1.86707 A24 1.91795 -0.00008 0.00000 -0.00026 -0.00026 1.91769 A25 1.90864 -0.00004 0.00000 -0.00013 -0.00013 1.90850 A26 1.92496 0.00006 0.00000 0.00019 0.00019 1.92515 A27 1.94263 0.00002 0.00000 0.00005 0.00005 1.94267 A28 1.92678 0.00004 0.00000 0.00013 0.00013 1.92691 A29 1.88387 0.00000 0.00000 0.00001 0.00001 1.88387 A30 1.91589 -0.00005 0.00000 -0.00016 -0.00016 1.91572 A31 1.90397 -0.00003 0.00000 -0.00008 -0.00008 1.90389 A32 1.88954 0.00002 0.00000 0.00006 0.00006 1.88960 A33 1.92056 0.00000 0.00000 0.00001 0.00001 1.92057 A34 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A35 1.92828 0.00001 0.00000 0.00002 0.00002 1.92830 A36 1.89957 0.00001 0.00000 0.00003 0.00003 1.89960 A37 1.89512 0.00000 0.00000 0.00001 0.00001 1.89513 A38 1.89215 -0.00002 0.00000 -0.00006 -0.00006 1.89209 A39 1.98445 0.00000 0.00000 -0.00001 -0.00001 1.98444 A40 2.14261 0.00002 0.00000 0.00007 0.00007 2.14268 A41 2.15608 -0.00002 0.00000 -0.00006 -0.00006 2.15603 A42 1.92627 0.00000 0.00000 0.00001 0.00001 1.92628 A43 2.11187 -0.00006 0.00000 -0.00017 -0.00017 2.11170 A44 2.24488 0.00005 0.00000 0.00015 0.00015 2.24504 A45 1.99277 0.00000 0.00000 -0.00001 -0.00001 1.99276 A46 2.08140 0.00001 0.00000 0.00004 0.00004 2.08145 A47 2.20900 -0.00001 0.00000 -0.00003 -0.00003 2.20897 A48 2.11403 0.00003 0.00000 0.00008 0.00008 2.11411 A49 2.09065 0.00001 0.00000 0.00002 0.00002 2.09067 A50 2.07847 -0.00003 0.00000 -0.00010 -0.00010 2.07837 A51 2.10688 -0.00001 0.00000 -0.00003 -0.00003 2.10686 A52 2.09926 -0.00001 0.00000 -0.00002 -0.00002 2.09923 A53 2.07684 0.00002 0.00000 0.00005 0.00005 2.07689 A54 2.08900 0.00004 0.00000 0.00012 0.00012 2.08912 A55 2.10104 -0.00004 0.00000 -0.00012 -0.00012 2.10092 A56 2.09307 0.00000 0.00000 0.00000 0.00000 2.09308 A57 2.09174 0.00006 0.00000 0.00017 0.00017 2.09191 A58 2.09531 -0.00003 0.00000 -0.00008 -0.00008 2.09523 A59 2.09612 -0.00003 0.00000 -0.00009 -0.00009 2.09603 A60 2.08975 0.00004 0.00000 0.00011 0.00011 2.08986 A61 2.09310 0.00000 0.00000 0.00001 0.00001 2.09311 A62 2.10033 -0.00004 0.00000 -0.00011 -0.00011 2.10021 A63 2.10609 -0.00001 0.00000 -0.00002 -0.00002 2.10607 A64 2.08402 -0.00001 0.00000 -0.00004 -0.00004 2.08397 A65 2.09308 0.00002 0.00000 0.00006 0.00006 2.09314 A66 2.09855 -0.00002 0.00000 -0.00007 -0.00007 2.09848 A67 2.13965 0.00003 0.00000 0.00009 0.00009 2.13974 A68 2.04452 -0.00001 0.00000 -0.00002 -0.00002 2.04450 A69 2.09326 0.00001 0.00000 0.00002 0.00002 2.09329 A70 2.08751 0.00000 0.00000 0.00001 0.00001 2.08752 A71 2.10239 -0.00001 0.00000 -0.00003 -0.00004 2.10236 A72 2.07082 0.00000 0.00000 -0.00001 -0.00001 2.07082 A73 2.07568 0.00000 0.00000 0.00001 0.00001 2.07570 A74 2.13668 0.00000 0.00000 -0.00001 -0.00001 2.13667 A75 2.06339 0.00000 0.00000 -0.00001 -0.00001 2.06339 A76 2.09975 0.00001 0.00000 0.00002 0.00002 2.09978 A77 2.12004 -0.00001 0.00000 -0.00002 -0.00002 2.12002 A78 2.08104 0.00001 0.00000 0.00002 0.00002 2.08107 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08252 -0.00001 0.00000 -0.00003 -0.00003 2.08249 A81 2.08458 0.00001 0.00000 0.00004 0.00004 2.08462 A82 2.05111 -0.00001 0.00000 -0.00003 -0.00003 2.05108 A83 2.14747 0.00000 0.00000 -0.00001 -0.00001 2.14745 A84 3.13749 0.00023 0.00000 0.00069 0.00069 3.13818 A85 3.14482 -0.00011 0.00000 -0.00034 -0.00034 3.14447 D1 0.00012 -0.00001 0.00000 -0.00003 -0.00003 0.00009 D2 3.13262 -0.00010 0.00000 -0.00030 -0.00030 3.13232 D3 0.00947 -0.00006 0.00000 -0.00019 -0.00019 0.00928 D4 -3.11466 0.00010 0.00000 0.00030 0.00030 -3.11435 D5 1.21851 -0.00005 0.00000 -0.00017 -0.00017 1.21834 D6 -0.89970 0.00003 0.00000 0.00009 0.00009 -0.89961 D7 -2.99562 -0.00010 0.00000 -0.00029 -0.00029 -2.99591 D8 0.00682 -0.00003 0.00000 -0.00008 -0.00008 0.00674 D9 3.08351 -0.00001 0.00000 -0.00005 -0.00005 3.08347 D10 -0.00877 0.00005 0.00000 0.00014 0.00014 -0.00862 D11 3.13728 0.00002 0.00000 0.00007 0.00007 3.13735 D12 -3.07807 0.00003 0.00000 0.00011 0.00011 -3.07796 D13 0.06798 0.00001 0.00000 0.00003 0.00003 0.06801 D14 -1.60412 -0.00004 0.00000 -0.00011 -0.00011 -1.60423 D15 2.53634 -0.00001 0.00000 -0.00002 -0.00002 2.53632 D16 0.49028 0.00001 0.00000 0.00003 0.00003 0.49031 D17 1.45819 -0.00002 0.00000 -0.00007 -0.00007 1.45813 D18 -0.68453 0.00001 0.00000 0.00002 0.00002 -0.68451 D19 -2.73059 0.00002 0.00000 0.00007 0.00007 -2.73051 D20 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00295 D21 3.13207 0.00000 0.00000 0.00000 0.00000 3.13207 D22 -0.00207 0.00003 0.00000 0.00008 0.00008 -0.00198 D23 -3.13697 0.00003 0.00000 0.00009 0.00009 -3.13688 D24 0.00640 -0.00004 0.00000 -0.00013 -0.00013 0.00626 D25 -3.13986 -0.00002 0.00000 -0.00005 -0.00005 -3.13992 D26 -0.00970 0.00008 0.00000 0.00024 0.00024 -0.00946 D27 3.14106 0.00017 0.00000 0.00051 0.00051 3.14157 D28 0.01748 -0.00013 0.00000 -0.00039 -0.00039 0.01709 D29 -3.12818 -0.00024 0.00000 -0.00073 -0.00073 -3.12891 D30 0.92855 0.00002 0.00000 0.00006 0.00006 0.92862 D31 3.05330 0.00002 0.00000 0.00006 0.00006 3.05336 D32 -1.11457 0.00001 0.00000 0.00004 0.00004 -1.11453 D33 3.05723 0.00002 0.00000 0.00005 0.00005 3.05728 D34 -1.10121 0.00001 0.00000 0.00004 0.00004 -1.10117 D35 1.01410 0.00001 0.00000 0.00003 0.00003 1.01413 D36 -1.12953 -0.00002 0.00000 -0.00005 -0.00005 -1.12958 D37 0.99522 -0.00002 0.00000 -0.00006 -0.00006 0.99516 D38 3.11053 -0.00003 0.00000 -0.00008 -0.00008 3.11046 D39 -1.02680 -0.00010 0.00000 -0.00031 -0.00031 -1.02711 D40 1.10541 -0.00013 0.00000 -0.00040 -0.00040 1.10501 D41 -3.11566 -0.00008 0.00000 -0.00025 -0.00025 -3.11591 D42 3.13944 -0.00006 0.00000 -0.00017 -0.00017 3.13927 D43 -1.01153 -0.00009 0.00000 -0.00026 -0.00026 -1.01179 D44 1.05058 -0.00004 0.00000 -0.00011 -0.00011 1.05046 D45 1.03395 0.00001 0.00000 0.00004 0.00004 1.03399 D46 -3.11703 -0.00002 0.00000 -0.00005 -0.00005 -3.11707 D47 -1.05492 0.00003 0.00000 0.00010 0.00010 -1.05482 D48 -0.02548 -0.00003 0.00000 -0.00008 -0.00008 -0.02556 D49 -3.13319 -0.00004 0.00000 -0.00011 -0.00011 -3.13330 D50 2.04823 -0.00005 0.00000 -0.00015 -0.00015 2.04808 D51 -1.05948 -0.00006 0.00000 -0.00019 -0.00019 -1.05966 D52 -2.12389 -0.00014 0.00000 -0.00044 -0.00044 -2.12433 D53 1.05159 -0.00016 0.00000 -0.00048 -0.00048 1.05111 D54 1.00292 0.00001 0.00000 0.00004 0.00004 1.00296 D55 3.10040 0.00002 0.00000 0.00007 0.00007 3.10047 D56 -1.08957 0.00000 0.00000 0.00001 0.00001 -1.08956 D57 -1.13558 -0.00002 0.00000 -0.00005 -0.00005 -1.13563 D58 0.96190 0.00000 0.00000 -0.00001 -0.00001 0.96189 D59 3.05512 -0.00002 0.00000 -0.00008 -0.00008 3.05504 D60 3.07981 0.00001 0.00000 0.00003 0.00003 3.07984 D61 -1.10589 0.00002 0.00000 0.00006 0.00006 -1.10583 D62 0.98732 0.00000 0.00000 0.00000 0.00000 0.98732 D63 2.36547 0.00002 0.00000 0.00005 0.00005 2.36552 D64 -0.78611 -0.00008 0.00000 -0.00025 -0.00025 -0.78636 D65 -1.76985 0.00003 0.00000 0.00008 0.00008 -1.76977 D66 1.36176 -0.00007 0.00000 -0.00021 -0.00021 1.36154 D67 0.30684 -0.00002 0.00000 -0.00007 -0.00007 0.30677 D68 -2.84474 -0.00012 0.00000 -0.00037 -0.00037 -2.84510 D69 -0.01704 0.00012 0.00000 0.00036 0.00036 -0.01667 D70 3.12897 0.00024 0.00000 0.00073 0.00073 3.12970 D71 3.10540 -0.00006 0.00000 -0.00018 -0.00018 3.10522 D72 -0.03178 0.00006 0.00000 0.00018 0.00018 -0.03160 D73 2.83207 0.00011 0.00000 0.00035 0.00035 2.83242 D74 -0.30059 -0.00005 0.00000 -0.00014 -0.00014 -0.30073 D75 -0.31414 -0.00001 0.00000 -0.00003 -0.00003 -0.31417 D76 2.83639 -0.00017 0.00000 -0.00053 -0.00053 2.83586 D77 3.13914 -0.00017 0.00000 -0.00051 -0.00051 3.13863 D78 -0.02459 -0.00011 0.00000 -0.00033 -0.00033 -0.02492 D79 -0.01133 -0.00001 0.00000 -0.00002 -0.00002 -0.01135 D80 3.10813 0.00005 0.00000 0.00016 0.00016 3.10829 D81 3.13844 0.00022 0.00000 0.00068 0.00068 3.13913 D82 -0.00401 0.00009 0.00000 0.00028 0.00028 -0.00372 D83 0.00560 0.00007 0.00000 0.00020 0.00020 0.00580 D84 -3.13685 -0.00006 0.00000 -0.00020 -0.00020 -3.13705 D85 0.00897 -0.00005 0.00000 -0.00016 -0.00016 0.00881 D86 3.13794 0.00003 0.00000 0.00010 0.00010 3.13803 D87 -3.11077 -0.00011 0.00000 -0.00034 -0.00034 -3.11111 D88 0.01819 -0.00003 0.00000 -0.00008 -0.00008 0.01812 D89 3.13511 0.00011 0.00000 0.00033 0.00033 3.13544 D90 -0.00083 0.00005 0.00000 0.00017 0.00017 -0.00067 D91 0.00609 0.00002 0.00000 0.00008 0.00008 0.00616 D92 -3.12986 -0.00003 0.00000 -0.00009 -0.00009 -3.12995 D93 -3.14074 -0.00005 0.00000 -0.00016 -0.00016 -3.14089 D94 0.00225 -0.00003 0.00000 -0.00008 -0.00008 0.00217 D95 -0.00480 0.00000 0.00000 0.00001 0.00001 -0.00480 D96 3.13819 0.00003 0.00000 0.00008 0.00008 3.13827 D97 0.00237 -0.00006 0.00000 -0.00019 -0.00019 0.00218 D98 -3.13836 0.00007 0.00000 0.00021 0.00021 -3.13815 D99 -3.14063 -0.00009 0.00000 -0.00026 -0.00026 -3.14089 D100 0.00183 0.00004 0.00000 0.00014 0.00014 0.00196 D101 -3.10933 0.00003 0.00000 0.00008 0.00008 -3.10924 D102 0.02553 -0.00005 0.00000 -0.00014 -0.00014 0.02539 D103 0.00018 0.00004 0.00000 0.00012 0.00012 0.00030 D104 3.13504 -0.00003 0.00000 -0.00010 -0.00010 3.13494 D105 -0.02722 0.00004 0.00000 0.00011 0.00011 -0.02711 D106 3.10591 0.00001 0.00000 0.00002 0.00002 3.10592 D107 -3.13592 0.00003 0.00000 0.00008 0.00008 -3.13584 D108 -0.00279 -0.00001 0.00000 -0.00002 -0.00002 -0.00281 D109 -3.14025 -0.00008 0.00000 -0.00023 -0.00023 -3.14048 D110 0.00252 -0.00004 0.00000 -0.00013 -0.00013 0.00239 D111 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D112 -3.13228 0.00003 0.00000 0.00009 0.00009 -3.13219 D113 3.14015 0.00004 0.00000 0.00013 0.00013 3.14028 D114 0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00001 D115 -0.00262 0.00001 0.00000 0.00003 0.00003 -0.00259 D116 3.14045 -0.00004 0.00000 -0.00013 -0.00013 3.14032 D117 0.00004 0.00002 0.00000 0.00007 0.00007 0.00011 D118 -3.14022 -0.00003 0.00000 -0.00009 -0.00009 -3.14031 D119 3.14014 0.00008 0.00000 0.00024 0.00024 3.14038 D120 -0.00013 0.00003 0.00000 0.00008 0.00008 -0.00005 D121 3.13598 -0.00006 0.00000 -0.00017 -0.00017 3.13581 D122 0.00270 -0.00003 0.00000 -0.00008 -0.00008 0.00262 D123 -0.00691 0.00000 0.00000 -0.00001 -0.00001 -0.00693 D124 -3.14019 0.00003 0.00000 0.00008 0.00008 -3.14012 Item Value Threshold Converged? Maximum Force 0.016339 0.000002 NO RMS Force 0.001015 0.000001 NO Maximum Displacement 0.031339 0.000006 NO RMS Displacement 0.003551 0.000004 NO Predicted change in Energy=-9.391116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997639 7.913641 6.656492 2 9 0 -2.017633 10.824920 2.855805 3 9 0 2.369219 9.490758 -0.033319 4 8 0 1.071252 8.383651 4.437199 5 7 0 1.130145 11.134975 5.103588 6 7 0 2.139136 10.860475 5.960432 7 7 0 2.750391 12.482719 4.506739 8 7 0 -0.514782 7.344799 6.473118 9 7 0 3.814774 4.350484 12.017160 10 6 0 3.082250 11.693629 5.562846 11 6 0 1.516242 12.096595 4.244809 12 6 0 -0.100886 10.378416 5.144220 13 6 0 -0.067167 9.160901 4.179941 14 6 0 -1.365886 8.306621 4.356273 15 6 0 -1.368243 7.094110 3.414416 16 6 0 -1.500000 7.843367 5.783195 17 6 0 -2.215950 7.224977 8.023625 18 6 0 -0.896565 6.997848 7.752540 19 6 0 3.008967 4.804420 11.285496 20 6 0 0.105142 6.431534 8.675108 21 6 0 -0.116635 6.405730 10.056882 22 6 0 0.828878 5.868422 10.915486 23 6 0 2.023155 5.355329 10.397844 24 6 0 2.259920 5.384518 9.019872 25 6 0 1.304484 5.918417 8.169115 26 6 0 0.048453 9.658076 2.741558 27 6 0 1.165949 9.333869 1.974775 28 6 0 1.282701 9.820285 0.682646 29 6 0 0.321274 10.633594 0.105528 30 6 0 -0.798937 10.964446 0.859725 31 6 0 -0.914436 10.474871 2.149188 32 1 0 4.042733 11.738336 6.055837 33 1 0 0.873725 12.477386 3.463880 34 1 0 0.933991 7.959347 5.301389 35 1 0 -2.222044 8.943380 4.121041 36 1 0 -2.764075 7.013502 8.929446 37 1 0 -1.025833 6.826237 10.472750 38 1 0 0.652858 5.854259 11.984969 39 1 0 3.187501 4.989047 8.622029 40 1 0 1.483402 5.939653 7.100641 41 1 0 1.940409 8.707893 2.397013 42 1 0 0.448036 10.995672 -0.907434 43 1 0 -1.583306 11.595877 0.459739 44 1 0 -0.934553 11.037866 4.899620 45 1 0 -0.215258 10.033657 6.172453 46 1 0 -0.484085 6.479212 3.593893 47 1 0 -2.260570 6.485373 3.578514 48 1 0 -1.359869 7.419912 2.371877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886837 0.000000 3 F 8.720323 5.419548 0.000000 4 O 4.658545 4.242853 4.784969 0.000000 5 N 5.461419 3.880356 5.534127 2.831488 0.000000 6 N 5.962784 5.188323 6.152570 3.097624 1.351886 7 N 7.650997 5.311114 5.450619 4.430203 2.190397 8 N 2.553779 5.239728 7.433459 2.782029 4.352796 9 N 9.372397 12.643801 13.180519 9.013832 10.051569 10 C 7.242197 5.838795 6.056246 4.033255 2.081761 11 C 6.609724 4.004343 5.081371 3.744460 1.345840 12 C 4.093075 3.018299 5.804848 2.419271 1.445499 13 C 4.034431 2.885587 4.878149 1.402247 2.486694 14 C 2.847465 3.002999 5.884022 2.439698 3.845547 15 C 3.719895 3.827884 5.621336 2.942811 5.042205 16 C 1.735081 4.210369 7.177506 2.952110 4.267811 17 C 1.718822 6.301212 9.543159 5.001067 5.917013 18 C 2.540573 6.315163 8.803382 4.096857 5.314162 19 C 8.195990 11.514026 12.267298 7.966480 9.045545 20 C 3.987318 7.594228 9.503768 4.764872 5.994059 21 C 4.704958 8.660169 10.840158 6.074873 6.960987 22 C 6.079818 9.880685 11.634874 6.953656 7.848917 23 C 6.763952 10.155133 11.226339 6.753232 7.888658 24 C 6.294756 9.267748 9.941500 5.604340 7.048506 25 C 4.977671 7.958737 9.009728 4.478725 6.053126 26 C 5.258178 2.375560 3.621311 2.354883 2.988390 27 C 6.424250 3.624175 2.346255 2.641101 3.610365 28 C 7.592327 4.077268 1.342280 4.025580 4.614803 29 C 7.831249 3.615400 2.349347 4.938429 5.087854 30 C 6.909719 2.342867 3.606453 4.791287 4.664849 31 C 5.587076 1.356055 4.063767 3.681188 3.653016 32 H 8.034670 6.913940 6.702990 4.764829 3.123139 33 H 6.782919 3.385314 4.835995 4.212485 2.134586 34 H 4.158859 4.785862 5.732731 0.972471 3.187823 35 H 2.844366 2.276576 6.215949 3.355451 4.123791 36 H 2.455834 7.209243 10.621613 6.063607 6.840225 37 H 4.431060 8.659733 11.357973 6.576564 7.213971 38 H 6.779369 10.732223 12.673171 7.971305 8.687184 39 H 7.118465 9.715975 9.790303 5.789184 7.374590 40 H 4.916668 7.358105 8.018004 3.638258 5.577130 41 H 6.569499 4.512027 2.589067 2.241188 3.724621 42 H 8.864794 4.502294 2.592255 5.981317 6.051203 43 H 7.345675 2.554241 4.505229 5.760665 5.398201 44 H 4.135663 2.322840 6.135335 3.358861 2.077020 45 H 3.531346 3.856787 6.744321 2.718222 2.040951 46 H 4.213674 4.667089 5.510664 2.599447 5.153741 47 H 3.472343 4.406018 6.596410 3.929610 5.953284 48 H 4.613457 3.501559 4.896883 3.332371 5.240621 6 7 8 9 10 6 N 0.000000 7 N 2.262417 0.000000 8 N 4.434648 6.397360 0.000000 9 N 9.048298 11.120817 7.645089 0.000000 10 C 1.319729 1.359469 5.716603 9.803904 0.000000 11 C 2.204394 1.319402 5.627610 11.211375 2.086141 12 C 2.432340 3.600590 3.337681 9.945132 3.469493 13 C 3.305522 4.368055 2.959265 9.981562 4.271529 14 C 4.623924 5.865677 2.475987 10.058800 5.719576 15 C 5.741899 6.869746 3.185419 10.411453 6.751164 16 C 4.730504 6.420183 1.302006 8.905581 5.989164 17 C 6.036587 8.042193 2.304865 7.783358 7.354944 18 C 5.229438 7.342978 1.379512 6.884202 6.532694 19 C 8.111024 10.245715 6.483002 1.179286 8.956299 20 C 5.578720 7.809576 2.463152 5.409385 6.799926 21 C 6.458650 8.715143 3.726089 4.850021 7.641407 22 C 7.154713 9.408144 4.870292 3.526102 8.225659 23 C 7.071825 9.275433 5.079625 2.615683 8.041948 24 C 6.273824 8.425757 4.245896 3.531364 7.241004 25 C 5.477122 7.654652 2.867176 4.854629 6.580742 26 C 4.022172 4.288933 4.426400 11.331042 4.615958 27 C 4.377566 4.340110 5.197725 11.519544 4.702652 28 C 5.447064 4.885320 6.548934 12.837497 5.528485 29 C 6.134819 5.356355 7.215356 13.912907 6.207172 30 C 5.887300 5.310706 6.685266 13.766597 6.141228 31 C 4.898834 4.797964 5.352891 12.539952 5.395547 32 H 2.098434 2.150339 6.344149 9.495772 1.080540 33 H 3.232404 2.146965 6.109575 12.159560 3.146031 34 H 3.209869 4.938793 1.962030 8.150115 4.316045 35 H 5.106712 6.115619 3.316997 10.949272 6.146398 36 H 6.903312 8.937673 3.347032 7.739954 8.210791 37 H 6.830309 9.047041 4.065359 5.652082 8.042078 38 H 7.972845 10.210781 5.828001 3.501441 9.013537 39 H 6.531220 8.560479 4.886132 3.511147 7.370285 40 H 5.093580 7.151594 2.522094 5.668590 6.166795 41 H 4.167860 4.399582 4.949810 10.726019 4.498991 42 H 7.074297 6.068395 8.290262 14.917727 7.020737 43 H 6.682441 5.995467 7.441380 14.670002 6.915104 44 H 3.256433 3.977533 4.036192 10.859860 4.123664 45 H 2.504346 4.191370 2.722145 9.093965 3.741749 46 H 5.628256 6.880205 3.006679 9.693456 6.617074 47 H 6.646237 7.870165 3.487853 10.615004 7.720701 48 H 6.079329 6.861770 4.188077 11.367929 6.941136 11 12 13 14 15 11 C 0.000000 12 C 2.525110 0.000000 13 C 3.336119 1.553485 0.000000 14 C 4.762666 2.552140 1.564468 0.000000 15 C 5.833923 3.922382 2.559385 1.535345 0.000000 16 C 5.436387 2.965179 2.521772 1.506220 2.487943 17 C 7.207036 4.765359 4.810299 3.916890 4.688340 18 C 6.642518 4.343349 4.257953 3.669847 4.364752 19 C 10.245747 8.857533 8.884280 8.911727 9.292822 20 C 7.328825 5.299764 5.261717 4.932769 5.503158 21 C 8.296531 6.317969 6.490905 6.137667 6.794316 22 C 9.152079 7.383225 7.550555 7.333831 7.911744 23 C 9.141196 7.572550 7.583808 7.529694 7.955702 24 C 8.270808 6.747822 6.565161 6.590471 6.892561 25 C 7.322220 5.569259 5.320586 5.231841 5.579685 26 C 3.218780 2.512763 1.526268 2.536551 3.005609 27 C 3.592828 3.569500 2.532440 3.624495 3.675761 28 C 4.233808 4.704409 3.806311 4.775116 4.682104 29 C 4.549942 5.062782 4.349776 5.131291 5.131389 30 C 4.254481 4.380366 3.848649 4.428467 4.672265 31 C 3.595805 3.105058 2.562877 3.126713 3.638170 32 H 3.129110 4.455334 5.201291 6.627092 7.604248 33 H 1.080592 2.859909 3.520950 4.817416 5.831683 34 H 4.309548 2.635824 1.924499 2.510633 3.099932 35 H 4.892123 2.757814 2.166629 1.092612 2.155943 36 H 8.130484 5.722164 5.868768 4.953887 5.689499 37 H 8.545530 6.470451 6.780055 6.302259 7.071710 38 H 9.981096 8.236016 8.507102 8.263559 8.892494 39 H 8.512955 7.207908 6.908645 7.066562 7.232242 40 H 6.787105 5.102957 4.616405 4.610047 4.801344 41 H 3.882985 3.808501 2.722941 3.864105 3.819238 42 H 5.375751 6.107769 5.432605 6.182873 6.099135 43 H 4.917791 5.062030 4.697626 5.103867 5.389089 44 H 2.748833 1.090736 2.189359 2.817973 4.236405 45 H 3.312042 1.090506 2.180307 2.757736 4.192502 46 H 5.998333 4.213567 2.776460 2.167538 1.091809 47 H 6.796622 4.719265 3.511578 2.173089 1.092583 48 H 5.800970 4.245430 2.823335 2.173504 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.431977 0.000000 18 C 2.226512 1.365962 0.000000 19 C 7.735716 6.618055 5.704917 0.000000 20 C 3.596236 2.538001 1.474876 4.230109 0.000000 21 C 4.716450 3.035197 2.503774 3.720629 1.399696 22 C 5.971976 4.412945 3.775842 2.453934 2.420781 23 C 6.316481 5.206007 4.268520 1.436403 2.793709 24 C 5.537059 4.940972 3.764620 2.455735 2.420367 25 C 4.154898 3.757888 2.486629 3.722644 1.399193 26 C 3.865544 6.240811 5.751505 10.262626 6.754317 27 C 4.881900 7.243842 6.564566 10.516756 7.378572 28 C 6.137364 8.536167 7.918254 11.855771 8.760692 29 C 6.583184 8.986236 8.554448 12.891650 9.546818 30 C 5.871387 8.204451 7.953260 12.694202 9.079916 31 C 4.524788 6.838476 6.594510 11.446363 7.744401 32 H 6.779897 7.963272 7.053204 8.746267 7.108259 33 H 5.699818 7.610858 7.179963 11.162944 8.018724 34 H 2.483929 4.227528 3.206798 7.075918 3.795153 35 H 2.119936 4.264165 4.327790 9.788967 5.697779 36 H 3.490767 1.079664 2.207475 6.615061 2.938669 37 H 4.821962 2.752015 2.728682 4.585620 2.160188 38 H 6.859544 5.079485 4.649942 2.672579 3.404176 39 H 6.178899 5.878329 4.633669 2.675821 3.403605 40 H 3.776305 4.023576 2.684956 4.596641 2.149534 41 H 4.904085 7.150742 6.297169 9.766475 6.925640 42 H 7.648293 10.053794 9.632533 13.912494 10.619512 43 H 6.513636 8.758845 8.648609 13.579759 9.849547 44 H 3.362329 5.093084 4.945942 9.756363 6.045955 45 H 2.568940 3.913858 3.489555 7.992731 4.397866 46 H 2.772372 4.814358 4.211112 8.612031 5.115487 47 H 2.698747 4.506442 4.421044 9.486369 5.619143 48 H 3.440355 5.719539 5.417040 10.265482 6.546287 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407966 1.399112 0.000000 24 C 2.786804 2.423921 1.398469 0.000000 25 C 2.412617 2.787697 2.408483 1.386252 0.000000 26 C 8.007432 9.043431 9.001766 7.910190 6.709772 27 C 8.691345 9.594751 9.354767 8.150309 7.074910 28 C 10.074404 10.978806 10.717703 9.494226 8.442290 29 C 10.821093 11.824539 11.691375 10.525050 9.392605 30 C 10.287620 11.390241 11.419375 10.347957 9.127649 31 C 8.928942 10.055172 10.142951 9.121103 7.869205 32 H 7.857823 8.270486 7.979629 7.234288 6.770185 33 H 9.017399 9.960263 10.006234 9.115885 8.083617 34 H 5.111972 5.991753 5.825894 4.713274 3.539281 35 H 6.790185 8.057789 8.384155 7.533395 6.162280 36 H 2.940992 4.262027 5.274779 5.282262 4.281412 37 H 1.084626 2.133865 3.386075 3.871121 3.400184 38 H 2.147966 1.083964 2.155368 3.405158 3.871625 39 H 3.870802 3.405341 2.154851 1.084012 2.148165 40 H 3.393628 3.871243 3.391801 2.143503 1.083559 41 H 8.258630 9.047788 8.675242 7.416817 6.442262 42 H 11.899691 12.892446 12.731998 11.546401 10.435313 43 H 11.008810 12.163265 12.276682 11.252877 10.000368 44 H 6.980188 8.125484 8.442140 7.690350 6.473921 45 H 5.316048 6.398106 6.689631 5.987386 4.819904 46 H 6.473843 7.463421 7.337786 6.178120 4.944302 47 H 6.824372 7.984766 8.132070 7.159266 5.839920 48 H 7.850700 8.954942 8.951173 7.838465 6.554482 26 27 28 29 30 26 C 0.000000 27 C 1.393508 0.000000 28 C 2.405993 1.385579 0.000000 29 C 2.823955 2.428342 1.385236 0.000000 30 C 2.442534 2.786198 2.381949 1.390378 0.000000 31 C 1.394708 2.379140 2.721514 2.393475 1.384103 32 H 5.591619 5.541878 6.337813 7.104639 7.144247 33 H 3.025117 3.490634 3.868166 3.870827 3.445056 34 H 3.197279 3.606865 4.991741 5.875712 5.635783 35 H 2.751167 4.029571 4.987461 5.044764 4.092204 36 H 7.293424 8.318452 9.605422 10.024269 9.197398 37 H 8.303297 9.127306 10.494751 11.126094 10.468358 38 H 10.013739 10.610133 11.994522 12.809103 12.328535 39 H 8.138390 8.194519 9.486987 10.611643 10.575938 40 H 5.906552 6.155971 7.502682 8.503836 8.331066 41 H 2.145008 1.081628 2.146870 3.403061 3.867727 42 H 3.906914 3.403545 2.146289 1.083171 2.163046 43 H 3.409458 3.869162 3.378818 2.163072 1.083479 44 H 2.743602 3.983772 4.917478 4.972309 4.042838 45 H 3.461451 4.474141 5.694505 6.120080 5.425139 46 H 3.333954 3.673312 4.770709 5.484176 5.262332 47 H 4.012247 4.735709 5.662372 5.994605 5.439695 48 H 2.670096 3.193850 3.949490 4.276720 3.894223 31 32 33 34 35 31 C 0.000000 32 H 6.436752 0.000000 33 H 2.989315 4.160174 0.000000 34 H 4.436317 4.951184 4.877781 0.000000 35 H 2.818423 7.127597 4.743927 3.510284 0.000000 36 H 7.834164 8.770081 8.541664 5.266224 5.209508 37 H 9.088819 8.326356 9.201525 5.645160 6.801281 38 H 10.979483 9.014889 10.794607 7.012893 8.924633 39 H 9.424320 7.271153 9.382711 4.992759 8.072101 40 H 7.129846 6.423901 7.505976 2.760131 5.624119 41 H 3.366566 5.195223 4.060184 3.163637 4.511512 42 H 3.386813 7.871501 4.635200 6.928557 6.052008 43 H 2.135013 7.936556 3.979815 6.557645 4.566056 44 H 2.807533 5.157604 2.720925 3.623556 2.578893 45 H 4.107332 4.588030 3.807106 2.526319 3.069884 46 H 4.270558 7.362855 6.151312 2.667823 3.061129 47 H 4.446475 8.571020 6.763221 3.917412 2.517462 48 H 3.095282 7.836355 5.635553 3.759631 2.474647 36 37 38 39 40 36 H 0.000000 37 H 2.332025 0.000000 38 H 4.728160 2.459583 0.000000 39 H 6.293979 4.955060 4.299113 0.000000 40 H 4.747498 4.295744 4.955175 2.474313 0.000000 41 H 8.226531 8.806631 10.086125 7.357709 5.476871 42 H 11.087810 12.209221 13.881287 11.592880 9.527044 43 H 9.701974 11.104983 13.068953 11.534027 9.246575 44 H 5.981818 6.986125 8.921425 8.211935 6.056631 45 H 4.818590 5.425600 7.211541 6.559518 4.528559 46 H 5.826829 6.908878 8.490780 6.401818 4.057019 47 H 5.400455 7.012222 8.919353 7.573474 5.169189 48 H 6.718532 8.129464 9.945545 8.102597 5.712842 41 42 43 44 45 41 H 0.000000 42 H 4.287246 0.000000 43 H 4.950763 2.521063 0.000000 44 H 4.467351 5.969523 4.521592 0.000000 45 H 4.545162 7.175669 6.078420 1.773676 0.000000 46 H 3.503956 6.444316 6.100121 4.763315 4.399468 47 H 4.897322 6.913977 6.025172 4.922279 4.847901 48 H 3.542790 5.177689 4.598356 4.433956 4.752492 46 47 48 46 H 0.000000 47 H 1.776562 0.000000 48 H 1.773482 1.772173 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323943 0.0732192 0.0655373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9006024839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.8581502140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000775 0.000276 -0.000332 Rot= 1.000000 -0.000020 -0.000028 0.000018 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3631. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3661 3591. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3631. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3661 3591. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98626609 A.U. after 11 cycles NFock= 11 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 -0.000017694 -0.000093342 -0.000003205 2 9 0.000023923 0.000042371 0.000017479 3 9 0.000015477 0.000036134 0.000019774 4 8 -0.000067783 -0.000040894 0.000095829 5 7 -0.000008863 -0.000021584 -0.000052971 6 7 -0.000021102 0.000014575 0.000043869 7 7 0.000021526 -0.000047834 -0.000051688 8 7 0.000041503 0.000124299 0.000040967 9 7 -0.030878624 0.017448597 -0.028136132 10 6 0.000014669 0.000023572 -0.000016930 11 6 -0.000024817 0.000028481 0.000034801 12 6 0.000112683 -0.000005810 0.000006426 13 6 0.000036976 -0.000258472 -0.000262091 14 6 -0.000015747 0.000108365 0.000077654 15 6 0.000009322 0.000000406 -0.000009999 16 6 0.000055999 0.000011658 0.000027544 17 6 0.000046136 0.000082071 0.000080459 18 6 -0.000050349 -0.000063557 -0.000002587 19 6 0.030187035 -0.017206794 0.027592402 20 6 0.000051157 0.000182292 -0.000099180 21 6 0.000034382 -0.000100587 0.000142970 22 6 -0.000347631 0.000227470 0.000179622 23 6 0.000757405 -0.000362241 0.000648242 24 6 0.000057138 -0.000115640 -0.000458872 25 6 0.000200321 0.000044944 0.000045173 26 6 0.000062871 0.000191665 0.000080707 27 6 -0.000040856 -0.000053589 -0.000015981 28 6 0.000012274 0.000006361 -0.000000801 29 6 -0.000041834 -0.000076801 -0.000032723 30 6 -0.000025296 -0.000059385 -0.000027649 31 6 -0.000063286 -0.000111009 -0.000041303 32 1 -0.000009203 -0.000000388 0.000018918 33 1 0.000001311 0.000028721 0.000013855 34 1 0.000038808 0.000049151 0.000017331 35 1 -0.000047014 -0.000057438 0.000018697 36 1 -0.000046541 -0.000032885 -0.000030396 37 1 -0.000001303 -0.000043464 0.000007117 38 1 -0.000008365 0.000001430 -0.000016160 39 1 -0.000024382 -0.000012908 -0.000006586 40 1 -0.000009168 -0.000040347 0.000005100 41 1 0.000029976 0.000046838 0.000014163 42 1 0.000035575 0.000071395 0.000030413 43 1 0.000003892 0.000010858 0.000008397 44 1 -0.000021145 -0.000017564 0.000014558 45 1 -0.000047883 0.000027165 0.000004982 46 1 0.000000417 0.000001339 0.000001258 47 1 -0.000013629 0.000013190 -0.000023031 48 1 -0.000018265 -0.000000817 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.030878624 RMS 0.005283828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045272292 RMS 0.002808853 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 161 162 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 173 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314475 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00001 0.00000 0.00001 0.00001 3.27884 R2 3.24810 -0.00003 0.00000 -0.00003 -0.00003 3.24807 R3 2.56257 0.00000 0.00000 0.00000 0.00000 2.56257 R4 2.53654 -0.00001 0.00000 -0.00001 -0.00001 2.53653 R5 2.64986 -0.00001 0.00000 -0.00001 -0.00001 2.64985 R6 1.83770 -0.00001 0.00000 -0.00001 -0.00001 1.83769 R7 2.55469 0.00000 0.00000 0.00000 0.00000 2.55470 R8 2.54327 0.00001 0.00000 0.00001 0.00001 2.54328 R9 2.73160 -0.00001 0.00000 -0.00001 -0.00001 2.73159 R10 2.49393 0.00001 0.00000 0.00002 0.00002 2.49394 R11 2.56902 0.00000 0.00000 0.00000 0.00000 2.56903 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49331 R13 2.46043 -0.00002 0.00000 -0.00003 -0.00003 2.46041 R14 2.60690 -0.00002 0.00000 -0.00002 -0.00002 2.60688 R15 2.22853 -0.04527 0.00000 -0.05000 -0.05000 2.17853 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93566 0.00003 0.00000 0.00003 0.00003 2.93569 R19 2.06119 0.00000 0.00000 0.00000 0.00000 2.06120 R20 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R21 2.95642 -0.00003 0.00000 -0.00003 -0.00003 2.95639 R22 2.88423 -0.00001 0.00000 -0.00002 -0.00002 2.88421 R23 2.90138 0.00001 0.00000 0.00001 0.00001 2.90139 R24 2.84634 0.00000 0.00000 0.00000 0.00000 2.84634 R25 2.06474 0.00000 0.00000 0.00000 0.00000 2.06474 R26 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58129 0.00001 0.00000 0.00001 0.00001 2.58130 R30 2.04027 0.00000 0.00000 0.00001 0.00001 2.04027 R31 2.78711 -0.00006 0.00000 -0.00006 -0.00006 2.78705 R32 2.71441 -0.00090 0.00000 -0.00100 -0.00100 2.71341 R33 2.64504 0.00013 0.00000 0.00014 0.00014 2.64518 R34 2.64409 0.00013 0.00000 0.00014 0.00014 2.64423 R35 2.61841 -0.00015 0.00000 -0.00016 -0.00016 2.61825 R36 2.04965 -0.00001 0.00000 -0.00001 -0.00001 2.04963 R37 2.64394 0.00032 0.00000 0.00035 0.00035 2.64429 R38 2.04839 -0.00001 0.00000 -0.00002 -0.00002 2.04838 R39 2.64272 0.00033 0.00000 0.00037 0.00037 2.64309 R40 2.61964 -0.00014 0.00000 -0.00016 -0.00016 2.61948 R41 2.04849 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R42 2.04763 -0.00001 0.00000 -0.00001 -0.00001 2.04762 R43 2.63335 0.00000 0.00000 0.00000 0.00000 2.63335 R44 2.63562 -0.00001 0.00000 -0.00001 -0.00001 2.63561 R45 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61558 0.00000 0.00000 0.00000 0.00000 2.61557 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56236 0.00001 0.00000 0.00001 0.00001 1.56236 A2 1.86532 0.00002 0.00000 0.00002 0.00002 1.86535 A3 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A4 2.10776 -0.00001 0.00000 -0.00001 -0.00001 2.10775 A5 2.26039 0.00001 0.00000 0.00001 0.00001 2.26040 A6 1.78671 0.00000 0.00000 0.00000 0.00000 1.78670 A7 1.78513 0.00000 0.00000 0.00000 0.00000 1.78513 A8 1.95879 -0.00002 0.00000 -0.00002 -0.00002 1.95877 A9 2.01089 0.00000 0.00000 0.00000 0.00000 2.01089 A10 2.12222 -0.00002 0.00000 -0.00002 -0.00002 2.12220 A11 2.15006 0.00001 0.00000 0.00002 0.00002 2.15007 A12 1.92919 0.00000 0.00000 0.00000 0.00000 1.92919 A13 2.14403 0.00001 0.00000 0.00002 0.00002 2.14405 A14 2.20995 -0.00002 0.00000 -0.00002 -0.00002 2.20994 A15 1.95440 0.00001 0.00000 0.00001 0.00001 1.95441 A16 1.90517 0.00001 0.00000 0.00001 0.00001 1.90517 A17 1.85594 0.00001 0.00000 0.00001 0.00001 1.85595 A18 1.92968 -0.00002 0.00000 -0.00003 -0.00003 1.92965 A19 1.91748 0.00002 0.00000 0.00002 0.00002 1.91750 A20 1.89909 -0.00002 0.00000 -0.00002 -0.00002 1.89906 A21 1.91575 -0.00001 0.00000 -0.00001 -0.00001 1.91574 A22 1.92901 0.00004 0.00000 0.00005 0.00005 1.92905 A23 1.86707 0.00003 0.00000 0.00003 0.00003 1.86710 A24 1.91769 -0.00006 0.00000 -0.00007 -0.00007 1.91762 A25 1.90850 -0.00004 0.00000 -0.00004 -0.00004 1.90846 A26 1.92515 0.00004 0.00000 0.00005 0.00005 1.92519 A27 1.94267 0.00000 0.00000 0.00000 0.00000 1.94268 A28 1.92691 0.00004 0.00000 0.00004 0.00004 1.92696 A29 1.88387 0.00001 0.00000 0.00001 0.00001 1.88388 A30 1.91572 -0.00004 0.00000 -0.00004 -0.00004 1.91568 A31 1.90389 -0.00002 0.00000 -0.00002 -0.00002 1.90387 A32 1.88960 0.00001 0.00000 0.00001 0.00001 1.88961 A33 1.92057 0.00000 0.00000 0.00000 0.00000 1.92057 A34 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89960 0.00001 0.00000 0.00001 0.00001 1.89960 A37 1.89513 0.00001 0.00000 0.00001 0.00001 1.89513 A38 1.89209 -0.00002 0.00000 -0.00002 -0.00002 1.89207 A39 1.98444 0.00001 0.00000 0.00001 0.00001 1.98445 A40 2.14268 0.00000 0.00000 -0.00001 -0.00001 2.14268 A41 2.15603 0.00000 0.00000 0.00000 0.00000 2.15602 A42 1.92628 -0.00002 0.00000 -0.00003 -0.00003 1.92625 A43 2.11170 -0.00003 0.00000 -0.00003 -0.00003 2.11167 A44 2.24504 0.00005 0.00000 0.00006 0.00006 2.24509 A45 1.99276 0.00003 0.00000 0.00004 0.00004 1.99280 A46 2.08145 -0.00001 0.00000 -0.00001 -0.00001 2.08144 A47 2.20897 -0.00003 0.00000 -0.00003 -0.00003 2.20894 A48 2.11411 -0.00004 0.00000 -0.00004 -0.00004 2.11407 A49 2.09067 -0.00005 0.00000 -0.00006 -0.00006 2.09061 A50 2.07837 0.00009 0.00000 0.00010 0.00010 2.07847 A51 2.10686 0.00001 0.00000 0.00002 0.00002 2.10687 A52 2.09923 0.00001 0.00000 0.00001 0.00001 2.09924 A53 2.07689 -0.00002 0.00000 -0.00002 -0.00002 2.07687 A54 2.08912 -0.00009 0.00000 -0.00010 -0.00010 2.08902 A55 2.10092 0.00004 0.00000 0.00004 0.00004 2.10096 A56 2.09308 0.00006 0.00000 0.00006 0.00006 2.09314 A57 2.09191 -0.00001 0.00000 -0.00001 -0.00001 2.09190 A58 2.09523 -0.00006 0.00000 -0.00007 -0.00007 2.09516 A59 2.09603 0.00007 0.00000 0.00008 0.00008 2.09611 A60 2.08986 -0.00010 0.00000 -0.00011 -0.00011 2.08975 A61 2.09311 0.00006 0.00000 0.00007 0.00007 2.09318 A62 2.10021 0.00004 0.00000 0.00004 0.00004 2.10026 A63 2.10607 0.00001 0.00000 0.00001 0.00001 2.10609 A64 2.08397 0.00000 0.00000 0.00000 0.00000 2.08398 A65 2.09314 -0.00002 0.00000 -0.00002 -0.00002 2.09312 A66 2.09848 -0.00001 0.00000 -0.00001 -0.00001 2.09847 A67 2.13974 0.00001 0.00000 0.00001 0.00001 2.13975 A68 2.04450 0.00000 0.00000 0.00000 0.00000 2.04450 A69 2.09329 0.00000 0.00000 0.00000 0.00000 2.09329 A70 2.08752 0.00000 0.00000 0.00001 0.00001 2.08753 A71 2.10236 -0.00001 0.00000 -0.00001 -0.00001 2.10235 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07570 0.00000 0.00000 0.00000 0.00000 2.07570 A74 2.13667 0.00000 0.00000 0.00000 0.00000 2.13667 A75 2.06339 0.00000 0.00000 0.00000 0.00000 2.06338 A76 2.09978 0.00001 0.00000 0.00001 0.00001 2.09978 A77 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0.00000 -0.00005 -0.00005 0.02534 D103 0.00030 0.00004 0.00000 0.00004 0.00004 0.00035 D104 3.13494 -0.00003 0.00000 -0.00003 -0.00003 3.13490 D105 -0.02711 0.00003 0.00000 0.00004 0.00004 -0.02707 D106 3.10592 0.00001 0.00000 0.00001 0.00001 3.10593 D107 -3.13584 0.00002 0.00000 0.00003 0.00003 -3.13581 D108 -0.00281 -0.00001 0.00000 -0.00001 -0.00001 -0.00281 D109 -3.14048 -0.00007 0.00000 -0.00008 -0.00008 -3.14056 D110 0.00239 -0.00004 0.00000 -0.00005 -0.00005 0.00234 D111 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D112 -3.13219 0.00003 0.00000 0.00003 0.00003 -3.13216 D113 3.14028 0.00004 0.00000 0.00004 0.00004 3.14033 D114 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 D115 -0.00259 0.00001 0.00000 0.00001 0.00001 -0.00258 D116 3.14032 -0.00004 0.00000 -0.00004 -0.00004 3.14027 D117 0.00011 0.00002 0.00000 0.00002 0.00002 0.00014 D118 -3.14031 -0.00003 0.00000 -0.00003 -0.00003 -3.14034 D119 3.14038 0.00007 0.00000 0.00008 0.00008 3.14046 D120 -0.00005 0.00002 0.00000 0.00003 0.00003 -0.00002 D121 3.13581 -0.00005 0.00000 -0.00006 -0.00006 3.13575 D122 0.00262 -0.00002 0.00000 -0.00003 -0.00003 0.00259 D123 -0.00693 0.00000 0.00000 -0.00001 -0.00001 -0.00694 D124 -3.14012 0.00002 0.00000 0.00003 0.00003 -3.14009 Item Value Threshold Converged? Maximum Force 0.045272 0.000002 NO RMS Force 0.002809 0.000001 NO Maximum Displacement 0.033594 0.000006 NO RMS Displacement 0.003145 0.000004 NO Predicted change in Energy=-1.246918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996895 7.913510 6.657373 2 9 0 -2.017703 10.824174 2.856018 3 9 0 2.369478 9.490734 -0.032933 4 8 0 1.071783 8.383852 4.437730 5 7 0 1.130171 11.135325 5.103597 6 7 0 2.139240 10.861197 5.960472 7 7 0 2.750151 12.483249 4.506408 8 7 0 -0.514000 7.344880 6.473830 9 7 0 3.796996 4.359138 12.000100 10 6 0 3.082190 11.694448 5.562675 11 6 0 1.516055 12.096860 4.244617 12 6 0 -0.100699 10.378527 5.144430 13 6 0 -0.066793 9.160827 4.180363 14 6 0 -1.365370 8.306417 4.356979 15 6 0 -1.367680 7.093744 3.415319 16 6 0 -1.499307 7.843324 5.783969 17 6 0 -2.215071 7.224973 8.024473 18 6 0 -0.895703 6.997878 7.753252 19 6 0 3.009203 4.803258 11.285153 20 6 0 0.106013 6.431406 8.675660 21 6 0 -0.115761 6.405411 10.057505 22 6 0 0.829585 5.867806 10.915967 23 6 0 2.023846 5.354462 10.398032 24 6 0 2.260620 5.383850 9.019868 25 6 0 1.305270 5.918148 8.169402 26 6 0 0.048660 9.657813 2.741910 27 6 0 1.166222 9.333764 1.975158 28 6 0 1.282851 9.820034 0.682963 29 6 0 0.321204 10.633000 0.105730 30 6 0 -0.799092 10.963659 0.859884 31 6 0 -0.914445 10.474262 2.149428 32 1 0 4.042675 11.739430 6.055639 33 1 0 0.873448 12.477392 3.463637 34 1 0 0.934677 7.959717 5.302021 35 1 0 -2.221639 8.943013 4.121718 36 1 0 -2.763172 7.013419 8.930292 37 1 0 -1.024884 6.825975 10.473460 38 1 0 0.653588 5.853459 11.985443 39 1 0 3.188052 4.988213 8.621866 40 1 0 1.484054 5.939521 7.100913 41 1 0 1.940868 8.708080 2.397489 42 1 0 0.447885 10.995012 -0.907266 43 1 0 -1.583620 11.594843 0.459823 44 1 0 -0.934517 11.037752 4.899730 45 1 0 -0.214981 10.033963 6.172738 46 1 0 -0.483431 6.478979 3.594804 47 1 0 -2.259923 6.484932 3.579598 48 1 0 -1.359462 7.419377 2.372726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886828 0.000000 3 F 8.720424 5.419545 0.000000 4 O 4.658560 4.242866 4.784979 0.000000 5 N 5.461409 3.880404 5.533941 2.831500 0.000000 6 N 5.962752 5.188370 6.152405 3.097651 1.351888 7 N 7.650994 5.311191 5.450291 4.430202 2.190404 8 N 2.553781 5.239768 7.433511 2.782063 4.352966 9 N 9.345333 12.618306 13.159216 8.989691 10.029478 10 C 7.242178 5.838860 6.056000 4.033272 2.081766 11 C 6.609730 4.004421 5.081107 3.744475 1.345846 12 C 4.093075 3.018333 5.804742 2.419270 1.445493 13 C 4.034461 2.885596 4.878127 1.402243 2.486711 14 C 2.847467 3.002919 5.884133 2.439720 3.845502 15 C 3.719848 3.827722 5.621597 2.942904 5.042214 16 C 1.735088 4.210356 7.177591 2.952124 4.267826 17 C 1.718806 6.301279 9.543246 5.001113 5.917179 18 C 2.540540 6.315245 8.803431 4.096902 5.314443 19 C 8.195317 11.513971 12.267059 7.966269 9.046407 20 C 3.987249 7.594393 9.503807 4.764956 5.994614 21 C 4.704911 8.660500 10.840321 6.075060 6.961727 22 C 6.079677 9.881063 11.635088 6.953898 7.849889 23 C 6.763808 10.155484 11.226453 6.753431 7.889746 24 C 6.294603 9.267914 9.941406 5.604403 7.049438 25 C 4.977582 7.958849 9.009672 4.478792 6.053821 26 C 5.258217 2.375558 3.621308 2.354902 2.988356 27 C 6.424314 3.624171 2.346251 2.641120 3.610271 28 C 7.592406 4.077269 1.342276 4.025598 4.614684 29 C 7.831312 3.615401 2.349346 4.938448 5.087773 30 C 6.909749 2.342866 3.606448 4.791301 4.664829 31 C 5.587094 1.356055 4.063765 3.681202 3.653023 32 H 8.034631 6.914003 6.702755 4.764842 3.123140 33 H 6.782959 3.385423 4.835725 4.212513 2.134600 34 H 4.158891 4.785874 5.732748 0.972464 3.187802 35 H 2.844371 2.276478 6.216066 3.355467 4.123706 36 H 2.455800 7.209326 10.621704 6.063669 6.840456 37 H 4.431035 8.660063 11.358121 6.576703 7.214582 38 H 6.779245 10.732670 12.673413 7.971558 8.688213 39 H 7.118298 9.716137 9.790214 5.789296 7.375641 40 H 4.916529 7.358075 8.017907 3.638304 5.577713 41 H 6.569586 4.512027 2.589055 2.241208 3.724482 42 H 8.864871 4.502290 2.592264 5.981337 6.051088 43 H 7.345692 2.554234 4.505227 5.760675 5.398190 44 H 4.135651 2.322857 6.135211 3.358850 2.077021 45 H 3.531323 3.856796 6.744248 2.718249 2.040955 46 H 4.213634 4.666960 5.510919 2.599569 5.153807 47 H 3.472270 4.405821 6.596710 3.929702 5.953273 48 H 4.613411 3.501357 4.897214 3.332478 5.240630 6 7 8 9 10 6 N 0.000000 7 N 2.262426 0.000000 8 N 4.434828 6.397521 0.000000 9 N 9.027848 11.101914 7.618334 0.000000 10 C 1.319737 1.359470 5.716776 9.785610 0.000000 11 C 2.204401 1.319403 5.627773 11.190288 2.086143 12 C 2.432328 3.600593 3.337834 9.920952 3.469490 13 C 3.305546 4.368063 2.959332 9.956574 4.271548 14 C 4.623893 5.865643 2.475973 10.032364 5.719550 15 C 5.741950 6.869772 3.185330 10.385106 6.751219 16 C 4.730511 6.420200 1.301992 8.878663 5.989178 17 C 6.036741 8.042368 2.304889 7.756518 7.355109 18 C 5.229739 7.343265 1.379503 6.857120 6.532995 19 C 8.112194 10.246988 6.482410 1.152827 8.957711 20 C 5.579364 7.810182 2.463109 5.382337 6.800582 21 C 6.459468 8.715977 3.726114 4.823959 7.642271 22 C 7.155842 9.409310 4.870273 3.500993 8.226890 23 C 7.073145 9.276765 5.079547 2.588697 8.043395 24 C 6.275028 8.426888 4.245759 3.506033 7.242294 25 C 5.478011 7.655440 2.867101 4.828402 6.581649 26 C 4.022164 4.288893 4.426450 11.306638 4.615940 27 C 4.377505 4.339968 5.197774 11.496406 4.702557 28 C 5.446974 4.885122 6.548984 12.814831 5.528348 29 C 6.134765 5.356227 7.215400 13.889511 6.207090 30 C 5.887300 5.310689 6.685299 13.742203 6.141225 31 C 4.898854 4.797984 5.352928 12.515118 5.395573 32 H 2.098431 2.150349 6.344307 9.479751 1.080540 33 H 3.232414 2.146956 6.109742 12.137726 3.146030 34 H 3.209847 4.938754 1.962097 8.125350 4.316014 35 H 5.106634 6.115550 3.317000 10.922673 6.146329 36 H 6.903541 8.937927 3.347066 7.713931 8.211038 37 H 6.830941 9.047727 4.065379 5.627295 8.042755 38 H 7.974012 10.212035 5.827991 3.480549 9.014833 39 H 6.532607 8.561794 4.886014 3.489844 7.371800 40 H 5.094386 7.152261 2.522000 5.643523 6.167609 41 H 4.167747 4.399361 4.949873 10.703674 4.498823 42 H 7.074207 6.068207 8.290311 14.894679 7.020606 43 H 6.682445 5.995472 7.441408 14.645288 6.915114 44 H 3.256429 3.977555 4.036327 10.835422 4.123673 45 H 2.504342 4.191380 2.722358 9.069605 3.741754 46 H 5.628376 6.880286 3.006577 9.667719 6.617196 47 H 6.646269 7.870173 3.487741 10.588207 7.720740 48 H 6.079388 6.861802 4.188008 11.341978 6.941202 11 12 13 14 15 11 C 0.000000 12 C 2.525119 0.000000 13 C 3.336140 1.553502 0.000000 14 C 4.762635 2.552080 1.564452 0.000000 15 C 5.833938 3.922354 2.559380 1.535351 0.000000 16 C 5.436413 2.965194 2.521797 1.506219 2.487910 17 C 7.207211 4.765514 4.810385 3.916890 4.688239 18 C 6.642794 4.343590 4.258047 3.669813 4.364586 19 C 10.246720 8.857968 8.884154 8.911151 9.291809 20 C 7.329375 5.300197 5.261872 4.932711 5.502876 21 C 8.297294 6.318559 6.491187 6.137698 6.794095 22 C 9.153102 7.383948 7.550883 7.333824 7.911423 23 C 9.142336 7.573326 7.584102 7.529618 7.955240 24 C 8.271754 6.748456 6.565304 6.590276 6.891972 25 C 7.322899 5.569756 5.320709 5.231702 5.579246 26 C 3.218746 2.512735 1.526260 2.536572 3.005652 27 C 3.592705 3.569440 2.532423 3.624565 3.675923 28 C 4.233639 4.704339 3.806297 4.775196 4.682279 29 C 4.549828 5.062732 4.349767 5.131339 5.131476 30 C 4.254464 4.380350 3.848642 4.428462 4.672235 31 C 3.595827 3.105058 2.562874 3.126686 3.638104 32 H 3.129115 4.455323 5.201306 6.627063 7.604316 33 H 1.080591 2.859941 3.520988 4.817406 5.831694 34 H 4.309531 2.635808 1.924506 2.510681 3.100064 35 H 4.892056 2.757721 2.166620 1.092611 2.155931 36 H 8.130727 5.722366 5.868871 4.953877 5.689357 37 H 8.546174 6.470959 6.780305 6.302299 7.071531 38 H 9.982199 8.236787 8.507462 8.263574 8.892179 39 H 8.514032 7.208601 6.908811 7.066356 7.231603 40 H 6.787656 5.103336 4.616443 4.609835 4.800856 41 H 3.882805 3.808421 2.722925 3.864212 3.819496 42 H 5.375588 6.107701 5.432596 6.182937 6.099255 43 H 4.917791 5.062017 4.697618 5.103842 5.389015 44 H 2.748852 1.090738 2.189357 2.817873 4.236308 45 H 3.312051 1.090506 2.180340 2.757679 4.192488 46 H 5.998398 4.213585 2.776467 2.167545 1.091809 47 H 6.796616 4.719219 3.511573 2.173097 1.092583 48 H 5.800984 4.245397 2.823330 2.173507 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.431981 0.000000 18 C 2.226475 1.365967 0.000000 19 C 7.735094 6.617384 5.704294 0.000000 20 C 3.596170 2.537956 1.474843 4.229519 0.000000 21 C 4.716450 3.035128 2.503779 3.720137 1.399770 22 C 5.971919 4.412774 3.775771 2.453629 2.420781 23 C 6.316377 5.205863 4.268424 1.435875 2.793646 24 C 5.536886 4.940886 3.764542 2.455397 2.420369 25 C 4.154785 3.757871 2.486620 3.722133 1.399267 26 C 3.865578 6.240885 5.751575 10.262481 6.754434 27 C 4.881957 7.243918 6.564622 10.516562 7.378648 28 C 6.137430 8.536249 7.918310 11.855579 8.760762 29 C 6.583233 8.986313 8.554506 12.891498 9.546905 30 C 5.871406 8.204517 7.953318 12.694089 9.080027 31 C 4.524797 6.838542 6.594576 11.446256 7.744529 32 H 6.779897 7.963416 7.053494 8.747935 7.108934 33 H 5.699868 7.611050 7.180234 11.163776 8.019233 34 H 2.483969 4.227588 3.206861 7.075646 3.795242 35 H 2.119943 4.264176 4.327782 9.788467 5.697765 36 H 3.490766 1.079667 2.207512 6.614416 2.938673 37 H 4.821970 2.751959 2.728694 4.585204 2.160254 38 H 6.859504 5.079325 4.649886 2.672499 3.404192 39 H 6.178726 5.878240 4.633605 2.675685 3.403625 40 H 3.776142 4.023539 2.684941 4.596198 2.149599 41 H 4.904167 7.150830 6.297231 9.766245 6.925703 42 H 7.648354 10.053878 9.632594 13.912341 10.619597 43 H 6.513643 8.758905 8.648666 13.579669 9.849666 44 H 3.362327 5.093243 4.946178 9.756817 6.046386 45 H 2.568956 3.914039 3.489873 7.993273 4.398417 46 H 2.772343 4.814255 4.210928 8.610923 5.115154 47 H 2.698706 4.506282 4.420814 9.485109 5.618751 48 H 3.440330 5.719449 5.416899 10.264534 6.546043 21 22 23 24 25 21 C 0.000000 22 C 1.385517 0.000000 23 C 2.407981 1.399299 0.000000 24 C 2.787017 2.424307 1.398664 0.000000 25 C 2.412817 2.787908 2.408504 1.386169 0.000000 26 C 8.007688 9.043738 9.002022 7.910265 6.709830 27 C 8.691551 9.595012 9.354955 8.150305 7.074915 28 C 10.074611 10.979067 10.717881 9.494195 8.442273 29 C 10.821334 11.824837 11.691597 10.525055 9.392604 30 C 10.287895 11.390571 11.419647 10.348017 9.127681 31 C 8.929229 10.055511 10.143244 9.121200 7.869269 32 H 7.858707 8.271802 7.981220 7.235729 6.771166 33 H 9.018125 9.961214 10.007267 9.116704 8.084205 34 H 5.112134 5.991955 5.826060 4.713344 3.539380 35 H 6.790266 8.057834 8.384150 7.533271 6.162194 36 H 2.940929 4.261835 5.274651 5.282235 4.281448 37 H 1.084618 2.133766 3.386118 3.871330 3.400360 38 H 2.147905 1.083955 2.155569 3.405542 3.871827 39 H 3.871007 3.405723 2.155059 1.084004 2.148109 40 H 3.393803 3.871448 3.391853 2.143413 1.083554 41 H 8.258804 9.048015 8.675387 7.416782 6.442257 42 H 11.899929 12.892741 12.732212 11.546391 10.435302 43 H 11.009101 12.163612 12.276978 11.252955 10.000408 44 H 6.980801 8.126224 8.442928 7.690973 6.474391 45 H 5.316732 6.398922 6.690529 5.988180 4.820555 46 H 6.473569 7.463041 7.337227 6.177415 4.943777 47 H 6.824004 7.984248 8.131402 7.158508 5.839362 48 H 7.850525 8.954679 8.950765 7.837912 6.554077 26 27 28 29 30 26 C 0.000000 27 C 1.393507 0.000000 28 C 2.405994 1.385578 0.000000 29 C 2.823955 2.428339 1.385235 0.000000 30 C 2.442528 2.786190 2.381946 1.390377 0.000000 31 C 1.394703 2.379135 2.721515 2.393477 1.384102 32 H 5.591608 5.541799 6.337693 7.104572 7.144256 33 H 3.025094 3.490514 3.867985 3.870697 3.445041 34 H 3.197299 3.606887 4.991763 5.875733 5.635797 35 H 2.751193 4.029641 4.987549 5.044826 4.092213 36 H 7.293510 8.318536 9.605510 10.024353 9.197473 37 H 8.303533 9.127491 10.494944 11.126330 10.468632 38 H 10.014087 10.610425 11.994821 12.809453 12.328929 39 H 8.138478 8.194531 9.486962 10.611645 10.575993 40 H 5.906517 6.155913 7.502595 8.503737 8.330975 41 H 2.145010 1.081628 2.146864 3.403056 3.867718 42 H 3.906913 3.403545 2.146292 1.083171 2.163042 43 H 3.409450 3.869154 3.378816 2.163072 1.083479 44 H 2.743548 3.983692 4.917385 4.972232 4.042794 45 H 3.461441 4.474112 5.694462 6.120043 5.425121 46 H 3.333996 3.673472 4.770871 5.484247 5.262298 47 H 4.012287 4.735878 5.662565 5.994702 5.439657 48 H 2.670149 3.194059 3.949717 4.276831 3.894180 31 32 33 34 35 31 C 0.000000 32 H 6.436783 0.000000 33 H 2.989354 4.160175 0.000000 34 H 4.436331 4.951144 4.877786 0.000000 35 H 2.818405 7.127526 4.743888 3.510316 0.000000 36 H 7.834242 8.770312 8.541916 5.266301 5.209509 37 H 9.089098 8.327024 9.202163 5.645266 6.801375 38 H 10.979879 9.016271 10.795648 7.013093 8.924710 39 H 9.424419 7.272883 9.383630 4.992885 8.071960 40 H 7.129788 6.424802 7.506422 2.760257 5.623942 41 H 3.366563 5.195068 4.060021 3.163664 4.511609 42 H 3.386813 7.871385 4.635013 6.928580 6.052085 43 H 2.135008 7.936577 3.979821 6.557655 4.566043 44 H 2.807505 5.157607 2.720967 3.623538 2.578744 45 H 4.107328 4.588023 3.807132 2.526333 3.069777 46 H 4.270500 7.362994 6.151364 2.667996 3.061122 47 H 4.446397 8.571071 6.763212 3.917550 2.517443 48 H 3.095194 7.836439 5.635556 3.759761 2.474629 36 37 38 39 40 36 H 0.000000 37 H 2.331983 0.000000 38 H 4.727971 2.459502 0.000000 39 H 6.293938 4.955260 4.299513 0.000000 40 H 4.747506 4.295887 4.955373 2.474247 0.000000 41 H 8.226627 8.806776 10.086368 7.357700 5.476841 42 H 11.087900 12.209456 13.881636 11.592864 9.526938 43 H 9.702043 11.105278 13.069373 11.534095 9.246478 44 H 5.982030 6.986680 8.922237 8.212600 6.056951 45 H 4.818825 5.426171 7.212389 6.560369 4.529092 46 H 5.826687 6.908653 8.490401 6.401057 4.056453 47 H 5.400230 7.011915 8.918830 7.572653 5.168607 48 H 6.718399 8.129327 9.945290 8.101987 5.712382 41 42 43 44 45 41 H 0.000000 42 H 4.287244 0.000000 43 H 4.950754 2.521060 0.000000 44 H 4.467260 5.969427 4.521555 0.000000 45 H 4.545124 7.175616 6.078398 1.773662 0.000000 46 H 3.504237 6.444418 6.100048 4.763268 4.399513 47 H 4.897593 6.914115 6.025078 4.922156 4.847864 48 H 3.543098 5.177839 4.598257 4.433844 4.752472 46 47 48 46 H 0.000000 47 H 1.776568 0.000000 48 H 1.773486 1.772162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325430 0.0732643 0.0655865 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.7460280723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.7035660070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000997 0.000413 -0.000613 Rot= 1.000000 -0.000008 0.000011 0.000027 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2378 856. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3039 2467. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98703387 A.U. after 11 cycles NFock= 11 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 -0.000024746 -0.000068833 -0.000040554 2 9 0.000024525 0.000043438 0.000013595 3 9 0.000020181 0.000033478 0.000014680 4 8 -0.000063188 -0.000034641 0.000078390 5 7 -0.000001774 -0.000012934 -0.000051374 6 7 -0.000016165 0.000022137 0.000035015 7 7 0.000023158 -0.000044944 -0.000045507 8 7 0.000030440 0.000130808 0.000039434 9 7 0.011229120 -0.006268608 0.010079423 10 6 0.000008206 0.000017603 -0.000015788 11 6 -0.000024301 0.000019455 0.000036411 12 6 0.000104457 -0.000007986 0.000003038 13 6 0.000031815 -0.000246040 -0.000238653 14 6 -0.000020343 0.000094623 0.000073018 15 6 0.000010905 0.000007007 -0.000014401 16 6 0.000024090 0.000025896 0.000015367 17 6 0.000067949 0.000066676 0.000067353 18 6 -0.000080985 -0.000058696 0.000016113 19 6 -0.011077690 0.006041385 -0.009862773 20 6 0.000141504 0.000133461 -0.000017088 21 6 -0.000047638 -0.000036283 -0.000051793 22 6 0.000188642 -0.000007200 -0.000074358 23 6 -0.000231209 0.000194190 -0.000255194 24 6 -0.000074575 -0.000115758 0.000170604 25 6 0.000012331 0.000127828 -0.000008431 26 6 0.000066779 0.000180111 0.000080042 27 6 -0.000037904 -0.000049397 -0.000017249 28 6 0.000007357 0.000008597 0.000003712 29 6 -0.000040208 -0.000075526 -0.000033466 30 6 -0.000026240 -0.000055973 -0.000026107 31 6 -0.000066027 -0.000108842 -0.000040683 32 1 -0.000008367 0.000000480 0.000017473 33 1 -0.000000150 0.000026539 0.000013920 34 1 0.000028591 0.000038236 0.000029471 35 1 -0.000045589 -0.000056760 0.000019323 36 1 -0.000037020 -0.000034061 -0.000032117 37 1 -0.000022542 -0.000028668 -0.000009867 38 1 -0.000011534 0.000001713 0.000003181 39 1 -0.000006863 -0.000018564 -0.000013301 40 1 -0.000026751 -0.000028760 -0.000009305 41 1 0.000028199 0.000045239 0.000015326 42 1 0.000035037 0.000069585 0.000029336 43 1 0.000003624 0.000010408 0.000007758 44 1 -0.000019331 -0.000015983 0.000015032 45 1 -0.000046472 0.000022796 0.000003098 46 1 0.000000307 0.000001006 0.000002171 47 1 -0.000012824 0.000013432 -0.000020388 48 1 -0.000016782 -0.000001666 -0.000003884 ------------------------------------------------------------------- Cartesian Forces: Max 0.011229120 RMS 0.001907793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016339352 RMS 0.001014620 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 162 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 173 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00344621 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000342 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 3.27884 -0.00001 0.00000 -0.00004 -0.00004 3.27880 R2 3.24807 0.00002 0.00000 0.00006 0.00006 3.24813 R3 2.56257 0.00000 0.00000 -0.00001 -0.00001 2.56257 R4 2.53653 0.00000 0.00000 0.00000 0.00000 2.53654 R5 2.64985 -0.00001 0.00000 -0.00003 -0.00003 2.64982 R6 1.83769 0.00001 0.00000 0.00002 0.00002 1.83771 R7 2.55470 0.00000 0.00000 0.00000 0.00000 2.55470 R8 2.54328 0.00000 0.00000 0.00001 0.00001 2.54329 R9 2.73159 0.00000 0.00000 -0.00001 -0.00001 2.73158 R10 2.49394 0.00001 0.00000 0.00002 0.00002 2.49396 R11 2.56903 0.00000 0.00000 -0.00001 -0.00001 2.56902 R12 2.49331 0.00000 0.00000 0.00001 0.00001 2.49332 R13 2.46041 0.00000 0.00000 0.00001 0.00001 2.46041 R14 2.60688 0.00000 0.00000 0.00001 0.00001 2.60689 R15 2.17853 0.01634 0.00000 0.05000 0.05000 2.22853 R16 2.04192 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93569 0.00003 0.00000 0.00008 0.00008 2.93577 R19 2.06120 0.00000 0.00000 0.00001 0.00001 2.06120 R20 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R21 2.95639 -0.00003 0.00000 -0.00010 -0.00010 2.95629 R22 2.88421 -0.00001 0.00000 -0.00003 -0.00003 2.88419 R23 2.90139 0.00001 0.00000 0.00003 0.00003 2.90142 R24 2.84634 0.00000 0.00000 -0.00001 -0.00001 2.84633 R25 2.06474 0.00000 0.00000 -0.00001 -0.00001 2.06473 R26 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78705 0.00002 0.00000 0.00006 0.00006 2.78711 R32 2.71341 0.00032 0.00000 0.00099 0.00099 2.71440 R33 2.64518 -0.00005 0.00000 -0.00015 -0.00015 2.64503 R34 2.64423 -0.00004 0.00000 -0.00014 -0.00014 2.64409 R35 2.61825 0.00005 0.00000 0.00017 0.00017 2.61842 R36 2.04963 0.00000 0.00000 0.00001 0.00001 2.04965 R37 2.64429 -0.00012 0.00000 -0.00037 -0.00037 2.64392 R38 2.04838 0.00001 0.00000 0.00002 0.00002 2.04840 R39 2.64309 -0.00012 0.00000 -0.00037 -0.00037 2.64273 R40 2.61948 0.00005 0.00000 0.00016 0.00016 2.61964 R41 2.04847 0.00001 0.00000 0.00002 0.00002 2.04849 R42 2.04762 0.00000 0.00000 0.00001 0.00001 2.04763 R43 2.63335 0.00000 0.00000 0.00000 0.00000 2.63335 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63560 R45 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61772 0.00000 0.00000 0.00000 0.00000 2.61771 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61557 0.00000 0.00000 0.00000 0.00000 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56236 0.00000 0.00000 -0.00001 -0.00001 1.56236 A2 1.86535 0.00001 0.00000 0.00003 0.00003 1.86538 A3 1.91283 0.00000 0.00000 -0.00001 -0.00001 1.91282 A4 2.10775 -0.00001 0.00000 -0.00002 -0.00002 2.10773 A5 2.26040 0.00001 0.00000 0.00003 0.00003 2.26043 A6 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A7 1.78513 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95877 0.00001 0.00000 0.00002 0.00002 1.95879 A9 2.01089 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12220 -0.00001 0.00000 -0.00004 -0.00004 2.12216 A11 2.15007 0.00001 0.00000 0.00004 0.00004 2.15011 A12 1.92919 0.00000 0.00000 0.00001 0.00001 1.92920 A13 2.14405 0.00001 0.00000 0.00003 0.00003 2.14408 A14 2.20994 -0.00001 0.00000 -0.00004 -0.00004 2.20989 A15 1.95441 0.00001 0.00000 0.00002 0.00002 1.95443 A16 1.90517 0.00000 0.00000 0.00001 0.00001 1.90519 A17 1.85595 0.00001 0.00000 0.00004 0.00004 1.85598 A18 1.92965 -0.00002 0.00000 -0.00006 -0.00006 1.92959 A19 1.91750 0.00002 0.00000 0.00005 0.00005 1.91755 A20 1.89906 -0.00002 0.00000 -0.00006 -0.00006 1.89900 A21 1.91574 -0.00001 0.00000 -0.00003 -0.00003 1.91571 A22 1.92905 0.00003 0.00000 0.00010 0.00010 1.92915 A23 1.86710 0.00003 0.00000 0.00009 0.00009 1.86719 A24 1.91762 -0.00006 0.00000 -0.00018 -0.00018 1.91744 A25 1.90846 -0.00004 0.00000 -0.00011 -0.00011 1.90835 A26 1.92519 0.00005 0.00000 0.00014 0.00014 1.92533 A27 1.94268 0.00000 0.00000 0.00001 0.00001 1.94269 A28 1.92696 0.00002 0.00000 0.00007 0.00007 1.92702 A29 1.88388 0.00001 0.00000 0.00004 0.00004 1.88392 A30 1.91568 -0.00003 0.00000 -0.00008 -0.00008 1.91560 A31 1.90387 -0.00002 0.00000 -0.00008 -0.00008 1.90379 A32 1.88961 0.00001 0.00000 0.00004 0.00004 1.88965 A33 1.92057 0.00000 0.00000 0.00000 0.00000 1.92058 A34 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A35 1.92830 0.00000 0.00000 0.00001 0.00001 1.92831 A36 1.89960 0.00001 0.00000 0.00002 0.00002 1.89963 A37 1.89513 0.00000 0.00000 0.00001 0.00001 1.89514 A38 1.89207 -0.00001 0.00000 -0.00005 -0.00005 1.89203 A39 1.98445 0.00000 0.00000 0.00001 0.00001 1.98445 A40 2.14268 0.00001 0.00000 0.00003 0.00003 2.14271 A41 2.15602 -0.00001 0.00000 -0.00004 -0.00004 2.15598 A42 1.92625 0.00000 0.00000 0.00000 0.00000 1.92626 A43 2.11167 -0.00004 0.00000 -0.00011 -0.00011 2.11156 A44 2.24509 0.00003 0.00000 0.00010 0.00010 2.24519 A45 1.99280 -0.00001 0.00000 -0.00002 -0.00002 1.99278 A46 2.08144 0.00001 0.00000 0.00002 0.00002 2.08146 A47 2.20894 0.00000 0.00000 -0.00001 -0.00001 2.20893 A48 2.11407 0.00002 0.00000 0.00007 0.00007 2.11414 A49 2.09061 0.00001 0.00000 0.00003 0.00003 2.09065 A50 2.07847 -0.00003 0.00000 -0.00010 -0.00010 2.07837 A51 2.10687 -0.00001 0.00000 -0.00002 -0.00002 2.10685 A52 2.09924 -0.00001 0.00000 -0.00002 -0.00002 2.09922 A53 2.07687 0.00001 0.00000 0.00005 0.00005 2.07691 A54 2.08902 0.00004 0.00000 0.00011 0.00011 2.08913 A55 2.10096 -0.00003 0.00000 -0.00009 -0.00009 2.10087 A56 2.09314 -0.00001 0.00000 -0.00002 -0.00002 2.09312 A57 2.09190 0.00004 0.00000 0.00013 0.00013 2.09203 A58 2.09516 -0.00002 0.00000 -0.00005 -0.00005 2.09511 A59 2.09611 -0.00003 0.00000 -0.00008 -0.00008 2.09603 A60 2.08975 0.00004 0.00000 0.00011 0.00011 2.08986 A61 2.09318 -0.00001 0.00000 -0.00003 -0.00003 2.09315 A62 2.10026 -0.00003 0.00000 -0.00008 -0.00008 2.10017 A63 2.10609 -0.00001 0.00000 -0.00002 -0.00002 2.10607 A64 2.08398 -0.00001 0.00000 -0.00003 -0.00003 2.08395 A65 2.09312 0.00002 0.00000 0.00005 0.00005 2.09317 A66 2.09847 -0.00002 0.00000 -0.00005 -0.00005 2.09842 A67 2.13975 0.00002 0.00000 0.00006 0.00006 2.13981 A68 2.04450 0.00000 0.00000 -0.00001 -0.00001 2.04449 A69 2.09329 0.00001 0.00000 0.00002 0.00002 2.09331 A70 2.08753 0.00000 0.00000 0.00000 0.00000 2.08753 A71 2.10235 -0.00001 0.00000 -0.00002 -0.00002 2.10233 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A74 2.13667 0.00000 0.00000 -0.00001 -0.00001 2.13666 A75 2.06338 0.00000 0.00000 -0.00001 -0.00001 2.06338 A76 2.09978 0.00001 0.00000 0.00002 0.00002 2.09980 A77 2.12002 0.00000 0.00000 -0.00001 -0.00001 2.12001 A78 2.08107 0.00001 0.00000 0.00002 0.00002 2.08109 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11963 A80 2.08248 -0.00001 0.00000 -0.00002 -0.00002 2.08246 A81 2.08462 0.00001 0.00000 0.00002 0.00002 2.08464 A82 2.05108 0.00000 0.00000 -0.00001 -0.00001 2.05107 A83 2.14745 0.00000 0.00000 -0.00001 -0.00001 2.14744 A84 3.13834 0.00016 0.00000 0.00049 0.00049 3.13883 A85 3.14439 -0.00008 0.00000 -0.00025 -0.00025 3.14414 D1 0.00008 -0.00001 0.00000 -0.00003 -0.00003 0.00005 D2 3.13222 -0.00009 0.00000 -0.00027 -0.00027 3.13195 D3 0.00922 -0.00005 0.00000 -0.00015 -0.00015 0.00907 D4 -3.11425 0.00009 0.00000 0.00028 0.00028 -3.11397 D5 1.21829 -0.00004 0.00000 -0.00013 -0.00013 1.21817 D6 -0.89960 0.00002 0.00000 0.00005 0.00005 -0.89955 D7 -2.99600 -0.00007 0.00000 -0.00023 -0.00023 -2.99623 D8 0.00672 -0.00002 0.00000 -0.00007 -0.00007 0.00665 D9 3.08345 -0.00001 0.00000 -0.00004 -0.00004 3.08342 D10 -0.00858 0.00004 0.00000 0.00011 0.00011 -0.00847 D11 3.13737 0.00002 0.00000 0.00006 0.00006 3.13743 D12 -3.07793 0.00003 0.00000 0.00008 0.00008 -3.07785 D13 0.06803 0.00001 0.00000 0.00003 0.00003 0.06806 D14 -1.60426 -0.00003 0.00000 -0.00008 -0.00008 -1.60434 D15 2.53631 -0.00001 0.00000 -0.00002 -0.00002 2.53629 D16 0.49032 0.00001 0.00000 0.00002 0.00002 0.49034 D17 1.45811 -0.00002 0.00000 -0.00005 -0.00005 1.45806 D18 -0.68450 0.00000 0.00000 0.00001 0.00001 -0.68449 D19 -2.73049 0.00002 0.00000 0.00006 0.00006 -2.73044 D20 -0.00295 0.00000 0.00000 0.00000 0.00000 -0.00294 D21 3.13207 0.00000 0.00000 -0.00001 -0.00001 3.13206 D22 -0.00196 0.00002 0.00000 0.00006 0.00006 -0.00190 D23 -3.13686 0.00002 0.00000 0.00007 0.00007 -3.13679 D24 0.00622 -0.00003 0.00000 -0.00010 -0.00010 0.00613 D25 -3.13993 -0.00002 0.00000 -0.00005 -0.00005 -3.13998 D26 -0.00939 0.00007 0.00000 0.00021 0.00021 -0.00918 D27 -3.14145 0.00015 0.00000 0.00045 0.00045 -3.14100 D28 0.01696 -0.00011 0.00000 -0.00033 -0.00033 0.01663 D29 -3.12915 -0.00021 0.00000 -0.00065 -0.00065 -3.12980 D30 0.92863 0.00002 0.00000 0.00006 0.00006 0.92869 D31 3.05338 0.00001 0.00000 0.00004 0.00004 3.05342 D32 -1.11452 0.00001 0.00000 0.00003 0.00003 -1.11449 D33 3.05729 0.00001 0.00000 0.00004 0.00004 3.05734 D34 -1.10115 0.00001 0.00000 0.00003 0.00003 -1.10112 D35 1.01414 0.00001 0.00000 0.00002 0.00002 1.01416 D36 -1.12960 -0.00001 0.00000 -0.00004 -0.00004 -1.12964 D37 0.99514 -0.00002 0.00000 -0.00005 -0.00005 0.99509 D38 3.11043 -0.00002 0.00000 -0.00006 -0.00006 3.11037 D39 -1.02721 -0.00009 0.00000 -0.00026 -0.00026 -1.02747 D40 1.10490 -0.00010 0.00000 -0.00031 -0.00031 1.10459 D41 -3.11599 -0.00007 0.00000 -0.00020 -0.00020 -3.11619 D42 3.13921 -0.00006 0.00000 -0.00017 -0.00017 3.13903 D43 -1.01188 -0.00007 0.00000 -0.00022 -0.00022 -1.01210 D44 1.05042 -0.00004 0.00000 -0.00011 -0.00011 1.05031 D45 1.03399 0.00000 0.00000 -0.00001 -0.00001 1.03398 D46 -3.11709 -0.00002 0.00000 -0.00005 -0.00005 -3.11715 D47 -1.05479 0.00002 0.00000 0.00005 0.00005 -1.05474 D48 -0.02560 -0.00004 0.00000 -0.00012 -0.00012 -0.02572 D49 -3.13336 -0.00005 0.00000 -0.00015 -0.00015 -3.13351 D50 2.04802 -0.00006 0.00000 -0.00017 -0.00017 2.04785 D51 -1.05974 -0.00007 0.00000 -0.00020 -0.00020 -1.05994 D52 -2.12447 -0.00012 0.00000 -0.00037 -0.00037 -2.12485 D53 1.05095 -0.00013 0.00000 -0.00040 -0.00040 1.05055 D54 1.00297 0.00000 0.00000 0.00001 0.00001 1.00298 D55 3.10050 0.00001 0.00000 0.00005 0.00005 3.10054 D56 -1.08956 0.00000 0.00000 -0.00001 -0.00001 -1.08956 D57 -1.13565 -0.00001 0.00000 -0.00002 -0.00002 -1.13567 D58 0.96189 0.00000 0.00000 0.00001 0.00001 0.96189 D59 3.05502 -0.00001 0.00000 -0.00005 -0.00005 3.05497 D60 3.07984 0.00001 0.00000 0.00002 0.00002 3.07987 D61 -1.10581 0.00002 0.00000 0.00005 0.00005 -1.10576 D62 0.98732 0.00000 0.00000 0.00000 0.00000 0.98732 D63 2.36553 0.00002 0.00000 0.00005 0.00005 2.36559 D64 -0.78644 -0.00007 0.00000 -0.00021 -0.00021 -0.78665 D65 -1.76974 0.00002 0.00000 0.00006 0.00006 -1.76969 D66 1.36147 -0.00007 0.00000 -0.00020 -0.00020 1.36126 D67 0.30675 -0.00002 0.00000 -0.00006 -0.00006 0.30669 D68 -2.84523 -0.00010 0.00000 -0.00032 -0.00032 -2.84555 D69 -0.01655 0.00010 0.00000 0.00030 0.00030 -0.01625 D70 3.12995 0.00021 0.00000 0.00065 0.00065 3.13060 D71 3.10515 -0.00006 0.00000 -0.00017 -0.00017 3.10498 D72 -0.03153 0.00006 0.00000 0.00018 0.00018 -0.03135 D73 2.83254 0.00010 0.00000 0.00032 0.00032 2.83286 D74 -0.30078 -0.00004 0.00000 -0.00013 -0.00013 -0.30091 D75 -0.31419 -0.00001 0.00000 -0.00004 -0.00004 -0.31423 D76 2.83568 -0.00016 0.00000 -0.00049 -0.00049 2.83519 D77 3.13845 -0.00015 0.00000 -0.00047 -0.00047 3.13798 D78 -0.02503 -0.00010 0.00000 -0.00031 -0.00031 -0.02534 D79 -0.01136 -0.00001 0.00000 -0.00002 -0.00002 -0.01138 D80 3.10834 0.00004 0.00000 0.00014 0.00014 3.10848 D81 3.13936 0.00020 0.00000 0.00062 0.00062 3.13998 D82 -0.00362 0.00009 0.00000 0.00027 0.00027 -0.00335 D83 0.00587 0.00006 0.00000 0.00018 0.00018 0.00605 D84 -3.13711 -0.00006 0.00000 -0.00017 -0.00017 -3.13728 D85 0.00876 -0.00005 0.00000 -0.00014 -0.00014 0.00861 D86 3.13807 0.00003 0.00000 0.00008 0.00008 3.13815 D87 -3.11122 -0.00010 0.00000 -0.00030 -0.00030 -3.11152 D88 0.01809 -0.00002 0.00000 -0.00007 -0.00007 0.01801 D89 3.13555 0.00010 0.00000 0.00029 0.00029 3.13585 D90 -0.00061 0.00005 0.00000 0.00015 0.00015 -0.00046 D91 0.00619 0.00002 0.00000 0.00007 0.00007 0.00626 D92 -3.12997 -0.00002 0.00000 -0.00007 -0.00007 -3.13005 D93 -3.14095 -0.00005 0.00000 -0.00014 -0.00014 -3.14109 D94 0.00214 -0.00002 0.00000 -0.00008 -0.00008 0.00206 D95 -0.00479 0.00000 0.00000 0.00001 0.00001 -0.00479 D96 3.13829 0.00002 0.00000 0.00007 0.00007 3.13836 D97 0.00211 -0.00006 0.00000 -0.00017 -0.00017 0.00194 D98 -3.13808 0.00006 0.00000 0.00018 0.00018 -3.13790 D99 -3.14098 -0.00008 0.00000 -0.00024 -0.00024 -3.14122 D100 0.00201 0.00004 0.00000 0.00012 0.00012 0.00213 D101 -3.10922 0.00003 0.00000 0.00008 0.00008 -3.10914 D102 0.02534 -0.00004 0.00000 -0.00012 -0.00012 0.02522 D103 0.00035 0.00004 0.00000 0.00011 0.00011 0.00045 D104 3.13490 -0.00003 0.00000 -0.00009 -0.00009 3.13481 D105 -0.02707 0.00003 0.00000 0.00010 0.00010 -0.02697 D106 3.10593 0.00000 0.00000 0.00001 0.00001 3.10594 D107 -3.13581 0.00002 0.00000 0.00007 0.00007 -3.13574 D108 -0.00281 0.00000 0.00000 -0.00001 -0.00001 -0.00283 D109 -3.14056 -0.00007 0.00000 -0.00020 -0.00020 -3.14076 D110 0.00234 -0.00004 0.00000 -0.00012 -0.00012 0.00222 D111 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D112 -3.13216 0.00003 0.00000 0.00008 0.00008 -3.13208 D113 3.14033 0.00004 0.00000 0.00012 0.00012 3.14044 D114 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00005 D115 -0.00258 0.00001 0.00000 0.00003 0.00003 -0.00254 D116 3.14027 -0.00004 0.00000 -0.00012 -0.00012 3.14016 D117 0.00014 0.00002 0.00000 0.00006 0.00006 0.00020 D118 -3.14034 -0.00003 0.00000 -0.00008 -0.00008 -3.14042 D119 3.14046 0.00007 0.00000 0.00021 0.00021 3.14067 D120 -0.00002 0.00002 0.00000 0.00007 0.00007 0.00005 D121 3.13575 -0.00005 0.00000 -0.00016 -0.00016 3.13559 D122 0.00259 -0.00002 0.00000 -0.00007 -0.00007 0.00252 D123 -0.00694 -0.00001 0.00000 -0.00002 -0.00002 -0.00695 D124 -3.14009 0.00002 0.00000 0.00007 0.00007 -3.14002 Item Value Threshold Converged? Maximum Force 0.016339 0.000002 NO RMS Force 0.001015 0.000001 NO Maximum Displacement 0.031305 0.000006 NO RMS Displacement 0.003447 0.000004 NO Predicted change in Energy=-9.364651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996991 7.914822 6.657448 2 9 0 -2.018152 10.823632 2.854391 3 9 0 2.370592 9.490888 -0.032514 4 8 0 1.071754 8.384975 4.438067 5 7 0 1.129325 11.136852 5.102539 6 7 0 2.138261 10.863470 5.959812 7 7 0 2.749125 12.484836 4.504950 8 7 0 -0.514090 7.346191 6.474117 9 7 0 3.813562 4.344211 12.015514 10 6 0 3.081107 11.696729 5.561748 11 6 0 1.515155 12.098043 4.243144 12 6 0 -0.101337 10.379732 5.143510 13 6 0 -0.066941 9.161526 4.180034 14 6 0 -1.365400 8.307103 4.356990 15 6 0 -1.367595 7.094007 3.415855 16 6 0 -1.499377 7.844519 5.784138 17 6 0 -2.215217 7.226441 8.024692 18 6 0 -0.895881 6.999128 7.753499 19 6 0 3.007691 4.799672 11.284868 20 6 0 0.105617 6.431988 8.675786 21 6 0 -0.116183 6.405462 10.057538 22 6 0 0.828833 5.866681 10.915772 23 6 0 2.022515 5.352601 10.397769 24 6 0 2.259313 5.382509 9.019816 25 6 0 1.304491 5.918115 8.169444 26 6 0 0.048684 9.657980 2.741427 27 6 0 1.166605 9.334047 1.975150 28 6 0 1.283498 9.819883 0.682816 29 6 0 0.321691 10.632188 0.104922 30 6 0 -0.799012 10.962639 0.858560 31 6 0 -0.914573 10.473768 2.148286 32 1 0 4.041449 11.742207 6.054944 33 1 0 0.872645 12.478039 3.461824 34 1 0 0.934627 7.961322 5.302600 35 1 0 -2.221744 8.943465 4.121384 36 1 0 -2.763511 7.014809 8.930374 37 1 0 -1.025079 6.826366 10.473663 38 1 0 0.652710 5.851888 11.985230 39 1 0 3.186391 4.986196 8.621640 40 1 0 1.483304 5.939717 7.100959 41 1 0 1.941428 8.708942 2.398015 42 1 0 0.448617 10.993977 -0.908122 43 1 0 -1.583652 11.593374 0.458010 44 1 0 -0.935299 11.038581 4.898273 45 1 0 -0.215808 10.035713 6.171981 46 1 0 -0.483304 6.479384 3.595630 47 1 0 -2.259811 6.485214 3.580354 48 1 0 -1.359396 7.419178 2.373112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886977 0.000000 3 F 8.720695 5.419549 0.000000 4 O 4.658474 4.242947 4.784989 0.000000 5 N 5.461291 3.880579 5.533418 2.831548 0.000000 6 N 5.962553 5.188545 6.151905 3.097755 1.351890 7 N 7.650890 5.311392 5.449367 4.430227 2.190417 8 N 2.553771 5.239963 7.433529 2.781991 4.353292 9 N 9.372394 12.645868 13.180494 9.014599 10.056556 10 C 7.242006 5.839052 6.055274 4.033345 2.081775 11 C 6.609664 4.004625 5.080382 3.744525 1.345850 12 C 4.092994 3.018492 5.804456 2.419266 1.445489 13 C 4.034482 2.885681 4.878074 1.402226 2.486761 14 C 2.847469 3.002800 5.884448 2.439745 3.845384 15 C 3.719757 3.827346 5.622307 2.943118 5.042233 16 C 1.735068 4.210423 7.177787 2.952070 4.267799 17 C 1.718835 6.301637 9.543371 5.001026 5.917453 18 C 2.540568 6.315662 8.803449 4.096859 5.315055 19 C 8.195937 11.516082 12.267703 7.967493 9.050376 20 C 3.987313 7.595102 9.503761 4.765065 5.995984 21 C 4.705086 8.661585 10.840344 6.075206 6.963430 22 C 6.079896 9.882437 11.635157 6.954242 7.852304 23 C 6.763905 10.156856 11.226637 6.754057 7.892706 24 C 6.294610 9.269035 9.941622 5.605134 7.052262 25 C 4.977520 7.959513 9.009628 4.479145 6.055725 26 C 5.258322 2.375567 3.621316 2.354952 2.988260 27 C 6.424457 3.624171 2.346252 2.641154 3.609994 28 C 7.592632 4.077272 1.342277 4.025631 4.614340 29 C 7.831559 3.615397 2.349351 4.938491 5.087546 30 C 6.909949 2.342854 3.606447 4.791345 4.664782 31 C 5.587236 1.356052 4.063773 3.681256 3.653055 32 H 8.034396 6.914195 6.702040 4.764912 3.123139 33 H 6.782997 3.385668 4.835010 4.212584 2.134622 34 H 4.158773 4.785965 5.732802 0.972473 3.187777 35 H 2.844422 2.276345 6.216437 3.355493 4.123503 36 H 2.455755 7.209734 10.621834 6.063616 6.840887 37 H 4.431328 8.661273 11.358258 6.576808 7.216005 38 H 6.779475 10.734243 12.673580 7.971939 8.690768 39 H 7.118224 9.717206 9.790412 5.790136 7.378765 40 H 4.916379 7.358408 8.017764 3.638634 5.579355 41 H 6.569731 4.512036 2.589034 2.241226 3.724071 42 H 8.865170 4.502274 2.592287 5.981381 6.050770 43 H 7.345903 2.554199 4.505231 5.760716 5.398176 44 H 4.135594 2.322978 6.134895 3.358820 2.077030 45 H 3.531123 3.856899 6.744039 2.718310 2.040980 46 H 4.213529 4.666657 5.511561 2.599843 5.153965 47 H 3.472134 4.405371 6.597539 3.929897 5.953236 48 H 4.613340 3.500843 4.898146 3.332760 5.240668 6 7 8 9 10 6 N 0.000000 7 N 2.262433 0.000000 8 N 4.435169 6.397801 0.000000 9 N 9.054220 11.127056 7.645099 0.000000 10 C 1.319747 1.359466 5.717083 9.810561 0.000000 11 C 2.204400 1.319407 5.628069 11.216698 2.086139 12 C 2.432314 3.600605 3.338150 9.948788 3.469489 13 C 3.305622 4.368088 2.959425 9.982964 4.271603 14 C 4.623818 5.865549 2.475945 10.058784 5.719478 15 C 5.742090 6.869830 3.185127 10.409606 6.751360 16 C 4.730469 6.420174 1.301995 8.905589 5.989141 17 C 6.036927 8.042636 2.304877 7.783321 7.355312 18 C 5.230342 7.343851 1.379506 6.884200 6.533580 19 C 8.116759 10.251629 6.483134 1.179286 8.962638 20 C 5.580877 7.811593 2.463159 5.409385 6.802078 21 C 6.461247 8.717799 3.726152 4.850290 7.644102 22 C 7.158495 9.412021 4.870389 3.526465 8.229688 23 C 7.076619 9.280197 5.079745 2.615683 8.047091 24 C 6.278473 8.430124 4.245986 3.530999 7.245892 25 C 5.480345 7.657500 2.867188 4.854366 6.583982 26 C 4.022131 4.288766 4.426517 11.332216 4.615875 27 C 4.377303 4.339555 5.197789 11.520146 4.702263 28 C 5.446686 4.884542 6.549018 12.838000 5.527923 29 C 6.134586 5.355837 7.215465 13.913806 6.206817 30 C 5.887289 5.310605 6.685383 13.767972 6.141188 31 C 4.898917 4.798015 5.353030 12.541488 5.395630 32 H 2.098417 2.150367 6.344572 9.503193 1.080540 33 H 3.232423 2.146937 6.110058 12.164447 3.146019 34 H 3.209848 4.938707 1.962044 8.150765 4.315993 35 H 5.106455 6.115388 3.317035 10.949674 6.146165 36 H 6.903898 8.938385 3.347075 7.740030 8.211429 37 H 6.832261 9.049223 4.065427 5.652508 8.044135 38 H 7.976747 10.214967 5.828099 3.502141 9.017782 39 H 6.536533 8.565509 4.886204 3.510537 7.375993 40 H 5.096522 7.154031 2.522040 5.668209 6.169711 41 H 4.167389 4.398742 4.949875 10.726231 4.498327 42 H 7.073927 6.067648 8.290391 14.918532 7.020191 43 H 6.682456 5.995447 7.441509 14.671611 6.915114 44 H 3.256424 3.977605 4.036637 10.863765 4.123697 45 H 2.504364 4.191423 2.722826 9.098126 3.741792 46 H 5.628692 6.880474 3.006325 9.691051 6.617502 47 H 6.646351 7.870183 3.487504 10.612336 7.720830 48 H 6.079570 6.861893 4.187852 11.366214 6.941391 11 12 13 14 15 11 C 0.000000 12 C 2.525133 0.000000 13 C 3.336186 1.553543 0.000000 14 C 4.762539 2.551913 1.564400 0.000000 15 C 5.833955 3.922269 2.559357 1.535364 0.000000 16 C 5.436407 2.965168 2.521811 1.506215 2.487850 17 C 7.207515 4.765809 4.810513 3.916894 4.688004 18 C 6.643389 4.344172 4.258258 3.669812 4.364250 19 C 10.250842 8.861117 8.885820 8.911874 9.291312 20 C 7.330708 5.301366 5.262314 4.932742 5.502318 21 C 8.299031 6.320025 6.491793 6.137836 6.793533 22 C 9.155592 7.385922 7.551727 7.334026 7.910713 23 C 9.145371 7.575621 7.585115 7.529811 7.954399 24 C 8.274585 6.750604 6.566272 6.590428 6.891159 25 C 7.324733 5.571234 5.321272 5.231671 5.578474 26 C 3.218633 2.512655 1.526245 2.536640 3.005771 27 C 3.592347 3.569264 2.532373 3.624752 3.676355 28 C 4.233157 4.704147 3.806265 4.775428 4.682755 29 C 4.549502 5.062614 4.349760 5.131508 5.131733 30 C 4.254400 4.380334 3.848652 4.428507 4.672190 31 C 3.595869 3.105087 2.562900 3.126668 3.637959 32 H 3.129121 4.455303 5.201353 6.626990 7.604493 33 H 1.080591 2.860001 3.521066 4.817351 5.831689 34 H 4.309515 2.635762 1.924522 2.510750 3.100367 35 H 4.891891 2.757486 2.166603 1.092609 2.155885 36 H 8.131197 5.722780 5.869039 4.953845 5.689005 37 H 8.547674 6.472267 6.780912 6.302547 7.071181 38 H 9.984896 8.238877 8.508390 8.263831 8.891495 39 H 8.517196 7.210879 6.909806 7.066432 7.230619 40 H 6.789190 5.104550 4.616830 4.609663 4.800000 41 H 3.882295 3.808172 2.722860 3.864474 3.820163 42 H 5.375129 6.107536 5.432587 6.183150 6.099604 43 H 4.917778 5.062025 4.697633 5.103847 5.388862 44 H 2.748887 1.090741 2.189348 2.817613 4.236049 45 H 3.312076 1.090507 2.180417 2.757507 4.192431 46 H 5.998536 4.213615 2.776468 2.167560 1.091810 47 H 6.796580 4.719082 3.511544 2.173111 1.092583 48 H 5.801021 4.245315 2.823328 2.173526 1.092298 16 17 18 19 20 16 C 0.000000 17 C 2.431981 0.000000 18 C 2.226495 1.365966 0.000000 19 C 7.735812 6.617910 5.704914 0.000000 20 C 3.596231 2.537982 1.474876 4.230106 0.000000 21 C 4.716573 3.035196 2.503790 3.720684 1.399692 22 C 5.972108 4.412882 3.775850 2.454010 2.420775 23 C 6.316563 5.205876 4.268518 1.436401 2.793707 24 C 5.537044 4.940827 3.764607 2.455652 2.420365 25 C 4.154803 3.757793 2.486611 3.722590 1.399194 26 C 3.865646 6.241035 5.751744 10.263979 6.754767 27 C 4.882063 7.244010 6.564680 10.517652 7.378765 28 C 6.137584 8.536398 7.918391 11.856596 8.760868 29 C 6.583378 8.986532 8.554667 12.892789 9.547150 30 C 5.871499 8.204770 7.953552 12.695710 9.080428 31 C 4.524861 6.838783 6.594838 11.447998 7.745000 32 H 6.779827 7.963537 7.054015 8.753260 7.110416 33 H 5.699924 7.611435 7.180852 11.167621 8.020503 34 H 2.483928 4.227452 3.206787 7.076804 3.795326 35 H 2.119964 4.264274 4.327889 9.789460 5.697957 36 H 3.490739 1.079664 2.207560 6.614926 2.938774 37 H 4.822162 2.752081 2.728705 4.585715 2.160178 38 H 6.859709 5.079396 4.649929 2.672752 3.404152 39 H 6.178822 5.878130 4.633628 2.675726 3.403588 40 H 3.776066 4.023432 2.684899 4.596581 2.149520 41 H 4.904303 7.150873 6.297221 9.767060 6.925686 42 H 7.648536 10.054128 9.632766 13.913565 10.619825 43 H 6.513728 8.759204 8.648947 13.581446 9.850146 44 H 3.362286 5.093633 4.946822 9.760110 6.047628 45 H 2.568910 3.914356 3.490637 7.996792 4.399907 46 H 2.772285 4.813960 4.210491 8.610045 5.114398 47 H 2.698635 4.505945 4.420356 9.484048 5.617963 48 H 3.440291 5.719259 5.416627 10.264144 6.545571 21 22 23 24 25 21 C 0.000000 22 C 1.385606 0.000000 23 C 2.407966 1.399101 0.000000 24 C 2.786804 2.423911 1.398471 0.000000 25 C 2.412616 2.787690 2.408484 1.386251 0.000000 26 C 8.008217 9.044473 9.002881 7.911049 6.710216 27 C 8.691787 9.595387 9.355480 8.150828 7.075089 28 C 10.074860 10.979432 10.718352 9.494634 8.442383 29 C 10.821807 11.825469 11.692285 10.525628 9.392810 30 C 10.288601 11.391496 11.420597 10.348783 9.128032 31 C 8.929995 10.056516 10.144299 9.122083 7.869724 32 H 7.860503 8.274682 7.985192 7.239630 6.773632 33 H 9.019835 9.963600 10.010065 9.119248 8.085838 34 H 5.112175 5.992196 5.826634 4.714103 3.539814 35 H 6.790639 8.058308 8.384572 7.533586 6.162294 36 H 2.941114 4.262034 5.274678 5.282155 4.281400 37 H 1.084626 2.133880 3.386085 3.871127 3.400182 38 H 2.147938 1.083964 2.155386 3.405168 3.871619 39 H 3.870803 3.405346 2.154877 1.084012 2.148140 40 H 3.393617 3.871236 3.391815 2.143521 1.083560 41 H 8.258818 9.048121 8.675693 7.417173 6.442343 42 H 11.900385 12.893339 12.732849 11.546911 10.435473 43 H 11.009943 12.164698 12.278049 11.253788 10.000807 44 H 6.982461 8.128407 8.445323 7.693101 6.475830 45 H 5.318477 6.401223 6.693199 5.990717 4.822424 46 H 6.472751 7.462010 7.336066 6.176316 4.942774 47 H 6.823153 7.983148 8.130084 7.157247 5.838287 48 H 7.850070 8.954084 8.950037 7.837203 6.553391 26 27 28 29 30 26 C 0.000000 27 C 1.393507 0.000000 28 C 2.406005 1.385578 0.000000 29 C 2.823964 2.428333 1.385234 0.000000 30 C 2.442522 2.786169 2.381937 1.390376 0.000000 31 C 1.394701 2.379127 2.721523 2.393487 1.384103 32 H 5.591562 5.541541 6.337301 7.104329 7.144242 33 H 3.024999 3.490172 3.867490 3.870337 3.444976 34 H 3.197366 3.606954 4.991830 5.875804 5.635858 35 H 2.751300 4.029862 4.987843 5.045078 4.092340 36 H 7.293686 8.318643 9.605672 10.024595 9.197760 37 H 8.304124 9.127797 10.495302 11.126943 10.469483 38 H 10.014943 10.610902 11.995310 12.810252 12.330047 39 H 8.139267 8.195070 9.487384 10.612172 10.576706 40 H 5.906702 6.155948 7.502544 8.503714 8.331042 41 H 2.145013 1.081629 2.146851 3.403042 3.867697 42 H 3.906922 3.403547 2.146301 1.083171 2.163036 43 H 3.409438 3.869133 3.378810 2.163073 1.083479 44 H 2.743404 3.983477 4.917150 4.972061 4.042724 45 H 3.461407 4.474013 5.694334 6.119958 5.425105 46 H 3.334088 3.673861 4.771269 5.484417 5.262204 47 H 4.012404 4.736334 5.663107 5.995012 5.439616 48 H 2.670314 3.194649 3.950364 4.277169 3.894100 31 32 33 34 35 31 C 0.000000 32 H 6.436852 0.000000 33 H 2.989420 4.160173 0.000000 34 H 4.436398 4.951106 4.877810 0.000000 35 H 2.818446 7.127356 4.743783 3.510350 0.000000 36 H 7.834519 8.770626 8.542456 5.266199 5.209570 37 H 9.089976 8.328282 9.203731 5.645216 6.801880 38 H 10.981057 9.019297 10.798273 7.013325 8.925269 39 H 9.425267 7.277550 9.386418 4.993780 8.072187 40 H 7.129965 6.427064 7.507721 2.760802 5.623856 41 H 3.366559 5.194604 4.059566 3.163731 4.511873 42 H 3.386818 7.870996 4.634508 6.928656 6.052384 43 H 2.134998 7.936598 3.979815 6.557712 4.566123 44 H 2.807467 5.157616 2.721046 3.623482 2.578373 45 H 4.107345 4.588035 3.807183 2.526345 3.069484 46 H 4.270351 7.363350 6.151452 2.668411 3.061092 47 H 4.446239 8.571198 6.763156 3.917839 2.517371 48 H 3.094986 7.836682 5.635546 3.760101 2.474581 36 37 38 39 40 36 H 0.000000 37 H 2.332251 0.000000 38 H 4.728118 2.459557 0.000000 39 H 6.293800 4.955068 4.299152 0.000000 40 H 4.747423 4.295727 4.955170 2.474303 0.000000 41 H 8.226679 8.806835 10.086538 7.358143 5.476875 42 H 11.088171 12.210069 13.882408 11.593325 9.526883 43 H 9.702385 11.106290 13.070684 11.534859 9.246558 44 H 5.982552 6.988261 8.924602 8.214813 6.058043 45 H 4.819272 5.427642 7.214747 6.563033 4.530692 46 H 5.826279 6.908058 8.489386 6.399770 4.055382 47 H 5.399713 7.011323 8.917725 7.571178 5.167508 48 H 6.718090 8.129091 9.944736 8.101091 5.711592 41 42 43 44 45 41 H 0.000000 42 H 4.287238 0.000000 43 H 4.950733 2.521054 0.000000 44 H 4.466997 5.969207 4.521514 0.000000 45 H 4.544976 7.175485 6.078385 1.773624 0.000000 46 H 3.504930 6.444672 6.099862 4.763135 4.399615 47 H 4.898295 6.914545 6.024908 4.921827 4.847733 48 H 3.543945 5.178281 4.598024 4.433551 4.752415 46 47 48 46 H 0.000000 47 H 1.776582 0.000000 48 H 1.773498 1.772137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324073 0.0731924 0.0655287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8103859213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7679348252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000617 0.000196 -0.000225 Rot= 1.000000 -0.000017 -0.000026 0.000014 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1283 222. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1283 222. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98626824 A.U. after 11 cycles NFock= 11 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 -0.000015599 -0.000080589 0.000001949 2 9 0.000020601 0.000039549 0.000017191 3 9 0.000012357 0.000031255 0.000016918 4 8 -0.000065902 -0.000049833 0.000077821 5 7 -0.000005853 -0.000006781 -0.000042572 6 7 -0.000007210 0.000021463 0.000029346 7 7 0.000011030 -0.000042457 -0.000034183 8 7 0.000040419 0.000094546 0.000044279 9 7 -0.030899856 0.017500601 -0.028081520 10 6 0.000004462 0.000005736 -0.000008973 11 6 -0.000015264 0.000016564 0.000024004 12 6 0.000100351 -0.000000951 -0.000009489 13 6 0.000031927 -0.000185938 -0.000188524 14 6 -0.000032607 0.000074245 0.000049715 15 6 0.000009291 0.000004249 -0.000015326 16 6 0.000059785 0.000021111 0.000015795 17 6 0.000029979 0.000062270 0.000054584 18 6 -0.000044960 -0.000041648 0.000017754 19 6 0.030223984 -0.017243805 0.027531764 20 6 0.000044039 0.000173697 -0.000097831 21 6 0.000038038 -0.000095722 0.000141718 22 6 -0.000363147 0.000219093 0.000184506 23 6 0.000751164 -0.000374011 0.000654204 24 6 0.000058034 -0.000102663 -0.000468543 25 6 0.000187620 0.000027832 0.000043735 26 6 0.000065091 0.000150151 0.000066109 27 6 -0.000028307 -0.000043087 -0.000014821 28 6 0.000014980 0.000009648 0.000002363 29 6 -0.000040992 -0.000070974 -0.000031488 30 6 -0.000023535 -0.000049473 -0.000023140 31 6 -0.000064800 -0.000105317 -0.000042311 32 1 -0.000006792 0.000002551 0.000013887 33 1 -0.000002536 0.000022647 0.000013581 34 1 0.000033486 0.000043241 0.000007146 35 1 -0.000043403 -0.000051261 0.000023907 36 1 -0.000032828 -0.000032075 -0.000022246 37 1 0.000002108 -0.000036984 0.000008407 38 1 -0.000002473 0.000001862 -0.000015306 39 1 -0.000021551 -0.000011949 -0.000001201 40 1 -0.000003182 -0.000033394 0.000006258 41 1 0.000026382 0.000042036 0.000013545 42 1 0.000033379 0.000064527 0.000027651 43 1 0.000003350 0.000009023 0.000006539 44 1 -0.000016640 -0.000012934 0.000015068 45 1 -0.000039110 0.000021086 0.000004117 46 1 -0.000000129 0.000001006 0.000001455 47 1 -0.000011218 0.000010412 -0.000019207 48 1 -0.000013964 0.000001442 0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.030899856 RMS 0.005283892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045272976 RMS 0.002808808 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 163 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 173 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313619 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27880 0.00002 0.00000 0.00002 0.00002 3.27882 R2 3.24813 -0.00003 0.00000 -0.00003 -0.00003 3.24810 R3 2.56257 0.00000 0.00000 0.00000 0.00000 2.56257 R4 2.53654 -0.00001 0.00000 -0.00001 -0.00001 2.53653 R5 2.64982 -0.00001 0.00000 -0.00001 -0.00001 2.64982 R6 1.83771 -0.00002 0.00000 -0.00002 -0.00002 1.83769 R7 2.55470 0.00000 0.00000 0.00000 0.00000 2.55471 R8 2.54329 0.00000 0.00000 0.00000 0.00000 2.54328 R9 2.73158 -0.00001 0.00000 -0.00001 -0.00001 2.73157 R10 2.49396 0.00000 0.00000 0.00000 0.00000 2.49396 R11 2.56902 0.00000 0.00000 0.00000 0.00000 2.56902 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49331 R13 2.46041 -0.00001 0.00000 -0.00001 -0.00001 2.46040 R14 2.60689 -0.00001 0.00000 -0.00002 -0.00002 2.60687 R15 2.22853 -0.04527 0.00000 -0.05000 -0.05000 2.17853 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93577 0.00002 0.00000 0.00002 0.00002 2.93579 R19 2.06120 0.00000 0.00000 0.00000 0.00000 2.06120 R20 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R21 2.95629 -0.00001 0.00000 -0.00001 -0.00001 2.95627 R22 2.88419 -0.00001 0.00000 -0.00001 -0.00001 2.88418 R23 2.90142 0.00001 0.00000 0.00001 0.00001 2.90143 R24 2.84633 0.00000 0.00000 0.00000 0.00000 2.84634 R25 2.06473 0.00000 0.00000 0.00000 0.00000 2.06473 R26 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78711 -0.00006 0.00000 -0.00006 -0.00006 2.78705 R32 2.71440 -0.00090 0.00000 -0.00100 -0.00100 2.71341 R33 2.64503 0.00013 0.00000 0.00014 0.00014 2.64518 R34 2.64409 0.00013 0.00000 0.00014 0.00014 2.64423 R35 2.61842 -0.00015 0.00000 -0.00016 -0.00016 2.61825 R36 2.04965 -0.00001 0.00000 -0.00001 -0.00001 2.04963 R37 2.64392 0.00032 0.00000 0.00036 0.00036 2.64428 R38 2.04840 -0.00001 0.00000 -0.00002 -0.00002 2.04838 R39 2.64273 0.00034 0.00000 0.00037 0.00037 2.64310 R40 2.61964 -0.00014 0.00000 -0.00016 -0.00016 2.61948 R41 2.04849 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R42 2.04763 -0.00001 0.00000 -0.00001 -0.00001 2.04762 R43 2.63335 0.00000 0.00000 0.00000 0.00000 2.63335 R44 2.63560 0.00000 0.00000 0.00000 0.00000 2.63560 R45 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61771 0.00000 0.00000 0.00000 0.00000 2.61771 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61558 0.00000 0.00000 0.00000 0.00000 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56236 0.00001 0.00000 0.00001 0.00001 1.56237 A2 1.86538 0.00002 0.00000 0.00002 0.00002 1.86540 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10773 -0.00001 0.00000 -0.00001 -0.00001 2.10772 A5 2.26043 0.00001 0.00000 0.00001 0.00001 2.26044 A6 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78513 A8 1.95879 -0.00002 0.00000 -0.00002 -0.00002 1.95877 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01090 A10 2.12216 -0.00001 0.00000 -0.00001 -0.00001 2.12215 A11 2.15011 0.00001 0.00000 0.00001 0.00001 2.15012 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14408 0.00001 0.00000 0.00001 0.00001 2.14409 A14 2.20989 -0.00001 0.00000 -0.00001 -0.00001 2.20989 A15 1.95443 0.00001 0.00000 0.00001 0.00001 1.95444 A16 1.90519 0.00000 0.00000 0.00001 0.00001 1.90519 A17 1.85598 0.00001 0.00000 0.00001 0.00001 1.85599 A18 1.92959 -0.00002 0.00000 -0.00002 -0.00002 1.92957 A19 1.91755 0.00002 0.00000 0.00002 0.00002 1.91757 A20 1.89900 -0.00002 0.00000 -0.00002 -0.00002 1.89898 A21 1.91571 -0.00001 0.00000 -0.00001 -0.00001 1.91570 A22 1.92915 0.00003 0.00000 0.00003 0.00003 1.92918 A23 1.86719 0.00002 0.00000 0.00002 0.00002 1.86721 A24 1.91744 -0.00004 0.00000 -0.00005 -0.00005 1.91740 A25 1.90835 -0.00003 0.00000 -0.00003 -0.00003 1.90832 A26 1.92533 0.00003 0.00000 0.00003 0.00003 1.92537 A27 1.94269 0.00000 0.00000 0.00000 0.00000 1.94269 A28 1.92702 0.00003 0.00000 0.00003 0.00003 1.92706 A29 1.88392 0.00001 0.00000 0.00001 0.00001 1.88393 A30 1.91560 -0.00002 0.00000 -0.00003 -0.00003 1.91558 A31 1.90379 -0.00002 0.00000 -0.00002 -0.00002 1.90377 A32 1.88965 0.00000 0.00000 0.00001 0.00001 1.88965 A33 1.92058 0.00000 0.00000 0.00000 0.00000 1.92058 A34 1.92744 0.00000 0.00000 0.00001 0.00001 1.92744 A35 1.92831 -0.00001 0.00000 -0.00001 -0.00001 1.92830 A36 1.89963 0.00000 0.00000 0.00001 0.00001 1.89963 A37 1.89514 0.00001 0.00000 0.00001 0.00001 1.89515 A38 1.89203 -0.00001 0.00000 -0.00001 -0.00001 1.89202 A39 1.98445 0.00000 0.00000 0.00000 0.00000 1.98445 A40 2.14271 -0.00001 0.00000 -0.00001 -0.00001 2.14269 A41 2.15598 0.00001 0.00000 0.00001 0.00001 2.15599 A42 1.92626 -0.00002 0.00000 -0.00002 -0.00002 1.92624 A43 2.11156 -0.00002 0.00000 -0.00002 -0.00002 2.11154 A44 2.24519 0.00003 0.00000 0.00004 0.00004 2.24523 A45 1.99278 0.00003 0.00000 0.00004 0.00004 1.99281 A46 2.08146 -0.00001 0.00000 -0.00001 -0.00001 2.08145 A47 2.20893 -0.00002 0.00000 -0.00003 -0.00003 2.20891 A48 2.11414 -0.00004 0.00000 -0.00005 -0.00005 2.11410 A49 2.09065 -0.00005 0.00000 -0.00006 -0.00006 2.09059 A50 2.07837 0.00009 0.00000 0.00010 0.00010 2.07848 A51 2.10685 0.00001 0.00000 0.00002 0.00002 2.10687 A52 2.09922 0.00001 0.00000 0.00001 0.00001 2.09923 A53 2.07691 -0.00002 0.00000 -0.00003 -0.00003 2.07689 A54 2.08913 -0.00009 0.00000 -0.00010 -0.00010 2.08903 A55 2.10087 0.00004 0.00000 0.00005 0.00005 2.10091 A56 2.09312 0.00005 0.00000 0.00006 0.00006 2.09318 A57 2.09203 -0.00002 0.00000 -0.00002 -0.00002 2.09201 A58 2.09511 -0.00005 0.00000 -0.00006 -0.00006 2.09506 A59 2.09603 0.00007 0.00000 0.00008 0.00008 2.09611 A60 2.08986 -0.00010 0.00000 -0.00011 -0.00011 2.08975 A61 2.09315 0.00005 0.00000 0.00006 0.00006 2.09321 A62 2.10017 0.00005 0.00000 0.00005 0.00005 2.10022 A63 2.10607 0.00001 0.00000 0.00001 0.00001 2.10609 A64 2.08395 0.00001 0.00000 0.00001 0.00001 2.08395 A65 2.09317 -0.00002 0.00000 -0.00002 -0.00002 2.09315 A66 2.09842 -0.00001 0.00000 -0.00001 -0.00001 2.09841 A67 2.13981 0.00001 0.00000 0.00001 0.00001 2.13982 A68 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 A69 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A70 2.08753 0.00000 0.00000 0.00000 0.00000 2.08753 A71 2.10233 -0.00001 0.00000 -0.00001 -0.00001 2.10232 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07081 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13666 0.00000 0.00000 0.00000 0.00000 2.13666 A75 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 A76 2.09980 0.00000 0.00000 0.00000 0.00000 2.09981 A77 2.12001 0.00000 0.00000 0.00000 0.00000 2.12000 A78 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A79 2.11963 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08246 0.00000 0.00000 0.00000 0.00000 2.08246 A81 2.08464 0.00000 0.00000 0.00000 0.00000 2.08465 A82 2.05107 0.00000 0.00000 0.00000 0.00000 2.05107 A83 2.14744 0.00000 0.00000 0.00000 0.00000 2.14744 A84 3.13883 0.00010 0.00000 0.00011 0.00011 3.13893 A85 3.14414 -0.00005 0.00000 -0.00006 -0.00006 3.14408 D1 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00004 D2 3.13195 -0.00008 0.00000 -0.00009 -0.00009 3.13186 D3 0.00907 -0.00004 0.00000 -0.00005 -0.00005 0.00902 D4 -3.11397 0.00008 0.00000 0.00009 0.00009 -3.11388 D5 1.21817 -0.00004 0.00000 -0.00004 -0.00004 1.21813 D6 -0.89955 0.00001 0.00000 0.00001 0.00001 -0.89954 D7 -2.99623 -0.00006 0.00000 -0.00007 -0.00007 -2.99629 D8 0.00665 -0.00002 0.00000 -0.00002 -0.00002 0.00663 D9 3.08342 -0.00001 0.00000 -0.00001 -0.00001 3.08340 D10 -0.00847 0.00003 0.00000 0.00003 0.00003 -0.00844 D11 3.13743 0.00002 0.00000 0.00002 0.00002 3.13745 D12 -3.07785 0.00002 0.00000 0.00002 0.00002 -3.07783 D13 0.06806 0.00001 0.00000 0.00001 0.00001 0.06807 D14 -1.60434 -0.00002 0.00000 -0.00002 -0.00002 -1.60437 D15 2.53629 -0.00001 0.00000 -0.00001 -0.00001 2.53628 D16 0.49034 0.00001 0.00000 0.00001 0.00001 0.49035 D17 1.45806 -0.00001 0.00000 -0.00001 -0.00001 1.45805 D18 -0.68449 0.00000 0.00000 0.00000 0.00000 -0.68449 D19 -2.73044 0.00002 0.00000 0.00002 0.00002 -2.73042 D20 -0.00294 0.00000 0.00000 0.00000 0.00000 -0.00294 D21 3.13206 0.00000 0.00000 0.00000 0.00000 3.13206 D22 -0.00190 0.00002 0.00000 0.00002 0.00002 -0.00188 D23 -3.13679 0.00002 0.00000 0.00002 0.00002 -3.13677 D24 0.00613 -0.00003 0.00000 -0.00003 -0.00003 0.00610 D25 -3.13998 -0.00001 0.00000 -0.00002 -0.00002 -3.14000 D26 -0.00918 0.00006 0.00000 0.00006 0.00006 -0.00912 D27 -3.14100 0.00013 0.00000 0.00015 0.00015 -3.14085 D28 0.01663 -0.00010 0.00000 -0.00011 -0.00011 0.01652 D29 -3.12980 -0.00020 0.00000 -0.00022 -0.00022 -3.13002 D30 0.92869 0.00001 0.00000 0.00001 0.00001 0.92870 D31 3.05342 0.00001 0.00000 0.00002 0.00002 3.05343 D32 -1.11449 0.00001 0.00000 0.00001 0.00001 -1.11448 D33 3.05734 0.00001 0.00000 0.00001 0.00001 3.05735 D34 -1.10112 0.00001 0.00000 0.00001 0.00001 -1.10111 D35 1.01416 0.00001 0.00000 0.00001 0.00001 1.01416 D36 -1.12964 -0.00001 0.00000 -0.00001 -0.00001 -1.12966 D37 0.99509 -0.00001 0.00000 -0.00001 -0.00001 0.99508 D38 3.11037 -0.00002 0.00000 -0.00002 -0.00002 3.11035 D39 -1.02747 -0.00007 0.00000 -0.00008 -0.00008 -1.02755 D40 1.10459 -0.00008 0.00000 -0.00009 -0.00009 1.10450 D41 -3.11619 -0.00006 0.00000 -0.00006 -0.00006 -3.11625 D42 3.13903 -0.00005 0.00000 -0.00006 -0.00006 3.13897 D43 -1.01210 -0.00006 0.00000 -0.00007 -0.00007 -1.01217 D44 1.05031 -0.00004 0.00000 -0.00004 -0.00004 1.05027 D45 1.03398 -0.00001 0.00000 -0.00001 -0.00001 1.03397 D46 -3.11715 -0.00002 0.00000 -0.00002 -0.00002 -3.11717 D47 -1.05474 0.00001 0.00000 0.00001 0.00001 -1.05473 D48 -0.02572 -0.00005 0.00000 -0.00005 -0.00005 -0.02577 D49 -3.13351 -0.00006 0.00000 -0.00006 -0.00006 -3.13357 D50 2.04785 -0.00006 0.00000 -0.00006 -0.00006 2.04779 D51 -1.05994 -0.00007 0.00000 -0.00007 -0.00007 -1.06001 D52 -2.12485 -0.00011 0.00000 -0.00012 -0.00012 -2.12497 D53 1.05055 -0.00012 0.00000 -0.00013 -0.00013 1.05042 D54 1.00298 0.00001 0.00000 0.00001 0.00001 1.00299 D55 3.10054 0.00002 0.00000 0.00002 0.00002 3.10056 D56 -1.08956 0.00000 0.00000 0.00000 0.00000 -1.08956 D57 -1.13567 -0.00001 0.00000 -0.00001 -0.00001 -1.13568 D58 0.96189 0.00000 0.00000 0.00000 0.00000 0.96189 D59 3.05497 -0.00002 0.00000 -0.00002 -0.00002 3.05495 D60 3.07987 0.00001 0.00000 0.00001 0.00001 3.07987 D61 -1.10576 0.00002 0.00000 0.00002 0.00002 -1.10574 D62 0.98732 0.00000 0.00000 0.00000 0.00000 0.98732 D63 2.36559 0.00002 0.00000 0.00002 0.00002 2.36560 D64 -0.78665 -0.00007 0.00000 -0.00007 -0.00007 -0.78672 D65 -1.76969 0.00002 0.00000 0.00002 0.00002 -1.76967 D66 1.36126 -0.00006 0.00000 -0.00007 -0.00007 1.36119 D67 0.30669 -0.00002 0.00000 -0.00002 -0.00002 0.30667 D68 -2.84555 -0.00010 0.00000 -0.00011 -0.00011 -2.84565 D69 -0.01625 0.00009 0.00000 0.00010 0.00010 -0.01616 D70 3.13060 0.00020 0.00000 0.00022 0.00022 3.13082 D71 3.10498 -0.00005 0.00000 -0.00006 -0.00006 3.10492 D72 -0.03135 0.00006 0.00000 0.00006 0.00006 -0.03129 D73 2.83286 0.00010 0.00000 0.00012 0.00012 2.83297 D74 -0.30091 -0.00003 0.00000 -0.00004 -0.00004 -0.30095 D75 -0.31423 -0.00001 0.00000 -0.00001 -0.00001 -0.31424 D76 2.83519 -0.00015 0.00000 -0.00017 -0.00017 2.83502 D77 3.13798 -0.00015 0.00000 -0.00016 -0.00016 3.13782 D78 -0.02534 -0.00010 0.00000 -0.00011 -0.00011 -0.02545 D79 -0.01138 -0.00001 0.00000 -0.00001 -0.00001 -0.01139 D80 3.10848 0.00004 0.00000 0.00004 0.00004 3.10852 D81 3.13998 0.00019 0.00000 0.00021 0.00021 3.14019 D82 -0.00335 0.00009 0.00000 0.00009 0.00009 -0.00326 D83 0.00605 0.00006 0.00000 0.00006 0.00006 0.00611 D84 -3.13728 -0.00005 0.00000 -0.00006 -0.00006 -3.13734 D85 0.00861 -0.00004 0.00000 -0.00005 -0.00005 0.00857 D86 3.13815 0.00003 0.00000 0.00003 0.00003 3.13818 D87 -3.11152 -0.00009 0.00000 -0.00010 -0.00010 -3.11162 D88 0.01801 -0.00002 0.00000 -0.00003 -0.00003 0.01799 D89 3.13585 0.00009 0.00000 0.00010 0.00010 3.13595 D90 -0.00046 0.00005 0.00000 0.00005 0.00005 -0.00041 D91 0.00626 0.00002 0.00000 0.00003 0.00003 0.00629 D92 -3.13005 -0.00002 0.00000 -0.00002 -0.00002 -3.13007 D93 -3.14109 -0.00004 0.00000 -0.00005 -0.00005 -3.14114 D94 0.00206 -0.00002 0.00000 -0.00003 -0.00003 0.00204 D95 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D96 3.13836 0.00002 0.00000 0.00002 0.00002 3.13838 D97 0.00194 -0.00005 0.00000 -0.00006 -0.00006 0.00188 D98 -3.13790 0.00005 0.00000 0.00006 0.00006 -3.13784 D99 -3.14122 -0.00007 0.00000 -0.00008 -0.00008 -3.14130 D100 0.00213 0.00003 0.00000 0.00004 0.00004 0.00217 D101 -3.10914 0.00002 0.00000 0.00003 0.00003 -3.10911 D102 0.02522 -0.00004 0.00000 -0.00004 -0.00004 0.02518 D103 0.00045 0.00003 0.00000 0.00004 0.00004 0.00049 D104 3.13481 -0.00003 0.00000 -0.00003 -0.00003 3.13478 D105 -0.02697 0.00003 0.00000 0.00003 0.00003 -0.02693 D106 3.10594 0.00000 0.00000 0.00000 0.00000 3.10595 D107 -3.13574 0.00002 0.00000 0.00002 0.00002 -3.13571 D108 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D109 -3.14076 -0.00006 0.00000 -0.00007 -0.00007 -3.14083 D110 0.00222 -0.00004 0.00000 -0.00004 -0.00004 0.00218 D111 0.00813 0.00000 0.00000 0.00000 0.00000 0.00813 D112 -3.13208 0.00002 0.00000 0.00003 0.00003 -3.13205 D113 3.14044 0.00003 0.00000 0.00004 0.00004 3.14048 D114 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 D115 -0.00254 0.00001 0.00000 0.00001 0.00001 -0.00253 D116 3.14016 -0.00004 0.00000 -0.00004 -0.00004 3.14012 D117 0.00020 0.00002 0.00000 0.00002 0.00002 0.00022 D118 -3.14042 -0.00003 0.00000 -0.00003 -0.00003 -3.14045 D119 3.14067 0.00006 0.00000 0.00007 0.00007 3.14074 D120 0.00005 0.00002 0.00000 0.00002 0.00002 0.00007 D121 3.13559 -0.00005 0.00000 -0.00005 -0.00005 3.13554 D122 0.00252 -0.00002 0.00000 -0.00002 -0.00002 0.00250 D123 -0.00695 -0.00001 0.00000 -0.00001 -0.00001 -0.00696 D124 -3.14002 0.00002 0.00000 0.00002 0.00002 -3.14000 Item Value Threshold Converged? Maximum Force 0.045273 0.000002 NO RMS Force 0.002809 0.000001 NO Maximum Displacement 0.033628 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-1.225202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996259 7.914636 6.658296 2 9 0 -2.018223 10.822928 2.854649 3 9 0 2.370794 9.490881 -0.032165 4 8 0 1.072264 8.385135 4.438555 5 7 0 1.129389 11.137142 5.102575 6 7 0 2.138413 10.864089 5.959854 7 7 0 2.748928 12.485290 4.504666 8 7 0 -0.513315 7.346224 6.474803 9 7 0 3.795767 4.353078 11.998595 10 6 0 3.081096 11.697434 5.561592 11 6 0 1.515005 12.098256 4.243001 12 6 0 -0.101128 10.379807 5.143743 13 6 0 -0.066577 9.161442 4.180453 14 6 0 -1.364901 8.306880 4.357667 15 6 0 -1.367042 7.093656 3.416691 16 6 0 -1.498693 7.844432 5.784878 17 6 0 -2.214350 7.226375 8.025502 18 6 0 -0.895029 6.999114 7.754188 19 6 0 3.007952 4.798648 11.284574 20 6 0 0.106483 6.431845 8.676325 21 6 0 -0.115322 6.405149 10.058149 22 6 0 0.829534 5.866114 10.916258 23 6 0 2.023223 5.351811 10.397978 24 6 0 2.260037 5.381899 9.019832 25 6 0 1.305288 5.917856 8.169734 26 6 0 0.048876 9.657727 2.741780 27 6 0 1.166852 9.333950 1.975514 28 6 0 1.283609 9.819659 0.683121 29 6 0 0.321588 10.631647 0.105138 30 6 0 -0.799186 10.961912 0.858752 31 6 0 -0.914595 10.473199 2.148552 32 1 0 4.041450 11.743163 6.054741 33 1 0 0.872394 12.478021 3.461651 34 1 0 0.935290 7.961624 5.303172 35 1 0 -2.221359 8.943086 4.122055 36 1 0 -2.762607 7.014660 8.931191 37 1 0 -1.024155 6.826098 10.474348 38 1 0 0.653436 5.851153 11.985710 39 1 0 3.186986 4.985445 8.621516 40 1 0 1.483979 5.939585 7.101236 41 1 0 1.941853 8.709115 2.398452 42 1 0 0.448424 10.993378 -0.907938 43 1 0 -1.583981 11.592417 0.458145 44 1 0 -0.935227 11.038457 4.898437 45 1 0 -0.215498 10.035953 6.172280 46 1 0 -0.482657 6.479166 3.596454 47 1 0 -2.259169 6.484776 3.581352 48 1 0 -1.358997 7.418696 2.373907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.886967 0.000000 3 F 8.720784 5.419549 0.000000 4 O 4.658487 4.242959 4.784996 0.000000 5 N 5.461299 3.880640 5.533246 2.831559 0.000000 6 N 5.962545 5.188604 6.151746 3.097779 1.351892 7 N 7.650893 5.311471 5.449064 4.430219 2.190412 8 N 2.553776 5.240013 7.433591 2.782032 4.353452 9 N 9.345325 12.620348 13.159284 8.990503 10.034350 10 C 7.242000 5.839123 6.055041 4.033354 2.081775 11 C 6.609677 4.004708 5.080140 3.744533 1.345848 12 C 4.093009 3.018536 5.804361 2.419267 1.445483 13 C 4.034510 2.885691 4.878059 1.402222 2.486772 14 C 2.847468 3.002730 5.884548 2.439762 3.845354 15 C 3.719726 3.827192 5.622519 2.943185 5.042237 16 C 1.735077 4.210414 7.177863 2.952078 4.267820 17 C 1.718819 6.301697 9.543455 5.001074 5.917617 18 C 2.540537 6.315742 8.803510 4.096915 5.315317 19 C 8.195266 11.515990 12.267502 7.967293 9.051111 20 C 3.987245 7.595255 9.503821 4.765163 5.996486 21 C 4.705035 8.661883 10.840523 6.075405 6.964106 22 C 6.079751 9.882776 11.635394 6.954497 7.853188 23 C 6.763763 10.157175 11.226780 6.754265 7.893686 24 C 6.294463 9.269185 9.941562 5.605206 7.053091 25 C 4.977437 7.959622 9.009604 4.479226 6.056348 26 C 5.258357 2.375569 3.621313 2.354965 2.988231 27 C 6.424515 3.624174 2.346248 2.641168 3.609905 28 C 7.592701 4.077276 1.342274 4.025644 4.614230 29 C 7.831611 3.615399 2.349350 4.938505 5.087479 30 C 6.909973 2.342855 3.606444 4.791356 4.664776 31 C 5.587250 1.356053 4.063773 3.681268 3.653073 32 H 8.034379 6.914265 6.701812 4.764921 3.123137 33 H 6.783030 3.385772 4.834766 4.212601 2.134628 34 H 4.158803 4.785975 5.732810 0.972463 3.187762 35 H 2.844415 2.276266 6.216550 3.355508 4.123447 36 H 2.455728 7.209811 10.621922 6.063680 6.841110 37 H 4.431293 8.661560 11.358413 6.576957 7.216564 38 H 6.779349 10.734643 12.673841 7.972203 8.691705 39 H 7.118069 9.717364 9.790369 5.790259 7.379703 40 H 4.916254 7.358394 8.017702 3.638694 5.579873 41 H 6.569811 4.512042 2.589024 2.241243 3.723935 42 H 8.865235 4.502273 2.592293 5.981396 6.050673 43 H 7.345916 2.554195 4.505231 5.760726 5.398183 44 H 4.135603 2.323016 6.134786 3.358814 2.077030 45 H 3.531122 3.856919 6.743971 2.718333 2.040982 46 H 4.213508 4.666530 5.511759 2.599929 5.154011 47 H 3.472087 4.405191 6.597782 3.929963 5.953230 48 H 4.613304 3.500641 4.898416 3.332837 5.240662 6 7 8 9 10 6 N 0.000000 7 N 2.262431 0.000000 8 N 4.435336 6.397942 0.000000 9 N 9.033631 11.108002 7.618358 0.000000 10 C 1.319746 1.359465 5.717235 9.792105 0.000000 11 C 2.204402 1.319405 5.628217 11.195485 2.086140 12 C 2.432305 3.600596 3.338299 9.924527 3.469480 13 C 3.305640 4.368083 2.959499 9.957982 4.271610 14 C 4.623800 5.865518 2.475949 10.032388 5.719456 15 C 5.742130 6.869834 3.185073 10.383373 6.751393 16 C 4.730484 6.420185 1.301990 8.878690 5.989152 17 C 6.037086 8.042798 2.304897 7.756468 7.355472 18 C 5.230625 7.344109 1.379498 6.857118 6.533855 19 C 8.117778 10.252742 6.482543 1.152827 8.963879 20 C 5.581465 7.812135 2.463116 5.382338 6.802670 21 C 6.462004 8.718556 3.726176 4.824203 7.644894 22 C 7.159530 9.413080 4.870369 3.501324 8.230813 23 C 7.077812 9.281395 5.079666 2.588697 8.048395 24 C 6.279544 8.431127 4.245849 3.505704 7.247037 25 C 5.481139 7.658199 2.867114 4.828166 6.584787 26 C 4.022122 4.288724 4.426575 11.307834 4.615853 27 C 4.377239 4.339414 5.197847 11.497062 4.702164 28 C 5.446598 4.884358 6.549077 12.815397 5.527792 29 C 6.134540 5.355727 7.215518 13.890452 6.206745 30 C 5.887299 5.310600 6.685428 13.743594 6.141196 31 C 4.898946 4.798039 5.353078 12.516658 5.395660 32 H 2.098410 2.150373 6.344715 9.486996 1.080540 33 H 3.232429 2.146930 6.110206 12.142496 3.146019 34 H 3.209834 4.938668 1.962115 8.126046 4.315964 35 H 5.106404 6.115337 3.317048 10.923088 6.146115 36 H 6.904125 8.938620 3.347101 7.713964 8.211665 37 H 6.832852 9.049845 4.065445 5.627682 8.044760 38 H 7.977820 10.216108 5.828090 3.481183 9.018970 39 H 6.537768 8.566681 4.886091 3.489292 7.377340 40 H 5.097233 7.154616 2.521951 5.643181 6.170423 41 H 4.167268 4.398522 4.949946 10.703962 4.498153 42 H 7.073849 6.067486 8.290449 14.895532 7.020076 43 H 6.682475 5.995469 7.441550 14.646901 6.915139 44 H 3.256420 3.977610 4.036771 10.839227 4.123697 45 H 2.504363 4.191421 2.723023 9.073657 3.741791 46 H 5.628784 6.880516 3.006264 9.665461 6.617584 47 H 6.646381 7.870178 3.487429 10.585668 7.720854 48 H 6.079607 6.861891 4.187813 11.340380 6.941424 11 12 13 14 15 11 C 0.000000 12 C 2.525131 0.000000 13 C 3.336194 1.553555 0.000000 14 C 4.762514 2.551874 1.564393 0.000000 15 C 5.833953 3.922249 2.559352 1.535368 0.000000 16 C 5.436430 2.965192 2.521834 1.506216 2.487832 17 C 7.207678 4.765960 4.810594 3.916895 4.687930 18 C 6.643639 4.344397 4.258353 3.669793 4.364128 19 C 10.251679 8.861463 8.885676 8.911317 9.290383 20 C 7.331202 5.301759 5.262463 4.932701 5.502093 21 C 8.299722 6.320561 6.492060 6.137876 6.793365 22 C 9.156518 7.386575 7.552038 7.334030 7.910456 23 C 9.146395 7.576318 7.585392 7.529752 7.954011 24 C 8.275424 6.751167 6.566405 6.590256 6.890647 25 C 7.325337 5.571681 5.321393 5.231558 5.578107 26 C 3.218599 2.512633 1.526240 2.536660 3.005793 27 C 3.592228 3.569210 2.532363 3.624817 3.676483 28 C 4.233001 4.704084 3.806256 4.775500 4.682890 29 C 4.549406 5.062573 4.349755 5.131549 5.131787 30 C 4.254398 4.380328 3.848649 4.428502 4.672142 31 C 3.595898 3.105096 2.562901 3.126644 3.637884 32 H 3.129124 4.455290 5.201358 6.626970 7.604539 33 H 1.080591 2.860014 3.521085 4.817338 5.831680 34 H 4.309496 2.635751 1.924525 2.510788 3.100470 35 H 4.891844 2.757425 2.166604 1.092608 2.155873 36 H 8.131423 5.722976 5.869136 4.953840 5.688897 37 H 8.548255 6.472725 6.781143 6.302587 7.071045 38 H 9.985896 8.239574 8.508728 8.263855 8.891244 39 H 8.518157 7.211500 6.909968 7.066259 7.230071 40 H 6.789676 5.104891 4.616878 4.609487 4.799591 41 H 3.882117 3.808096 2.722851 3.864575 3.820381 42 H 5.374990 6.107480 5.432581 6.183205 6.099686 43 H 4.917797 5.062026 4.697631 5.103825 5.388777 44 H 2.748893 1.090742 2.189347 2.817545 4.235976 45 H 3.312077 1.090507 2.180441 2.757469 4.192426 46 H 5.998570 4.213628 2.776469 2.167566 1.091811 47 H 6.796567 4.719054 3.511541 2.173119 1.092583 48 H 5.801007 4.245280 2.823317 2.173525 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.431986 0.000000 18 C 2.226467 1.365967 0.000000 19 C 7.735199 6.617238 5.704291 0.000000 20 C 3.596173 2.537935 1.474842 4.229517 0.000000 21 C 4.716577 3.035125 2.503792 3.720189 1.399766 22 C 5.972055 4.412710 3.775778 2.453700 2.420775 23 C 6.316466 5.205733 4.268422 1.435874 2.793645 24 C 5.536881 4.940741 3.764530 2.455323 2.420368 25 C 4.154701 3.757775 2.486603 3.722085 1.399268 26 C 3.865676 6.241105 5.751818 10.263825 6.754885 27 C 4.882115 7.244084 6.564745 10.517472 7.378853 28 C 6.137642 8.536475 7.918455 11.856421 8.760949 29 C 6.583421 8.986603 8.554730 12.892642 9.547244 30 C 5.871516 8.204829 7.953614 12.695585 9.080539 31 C 4.524870 6.838843 6.594907 11.447873 7.745126 32 H 6.779831 7.963686 7.054285 8.754745 7.111032 33 H 5.699963 7.611604 7.181091 11.168326 8.020954 34 H 2.483958 4.227518 3.206863 7.076548 3.795433 35 H 2.119969 4.264276 4.327882 9.788960 5.697944 36 H 3.490743 1.079667 2.207583 6.614262 2.938759 37 H 4.822169 2.752023 2.728714 4.585292 2.160246 38 H 6.859674 5.079239 4.649875 2.672658 3.404171 39 H 6.178666 5.878046 4.633570 2.675598 3.403612 40 H 3.775920 4.023398 2.684889 4.596145 2.149587 41 H 4.904377 7.150960 6.297294 9.766856 6.925766 42 H 7.648589 10.054205 9.632831 13.913419 10.619916 43 H 6.513736 8.759257 8.649007 13.581337 9.850263 44 H 3.362300 5.093786 4.947041 9.760462 6.048014 45 H 2.568935 3.914532 3.490928 7.997221 4.400399 46 H 2.772270 4.813892 4.210362 8.609047 5.114139 47 H 2.698614 4.505824 4.420179 9.482892 5.617639 48 H 3.440274 5.719191 5.416524 10.263278 6.545379 21 22 23 24 25 21 C 0.000000 22 C 1.385519 0.000000 23 C 2.407982 1.399291 0.000000 24 C 2.787019 2.424301 1.398668 0.000000 25 C 2.412819 2.787904 2.408507 1.386169 0.000000 26 C 8.008463 9.044769 9.003128 7.911124 6.710283 27 C 8.691998 9.595654 9.355677 8.150839 7.075113 28 C 10.075070 10.979700 10.718542 9.494624 8.442388 29 C 10.822042 11.825761 11.692510 10.525646 9.392827 30 C 10.288861 11.391809 11.420860 10.348846 9.128076 31 C 8.930263 10.056833 10.144576 9.122178 7.869795 32 H 7.861324 8.275896 7.986634 7.240916 6.774509 33 H 9.020485 9.964453 10.010989 9.119972 8.086359 34 H 5.112359 5.992419 5.826815 4.714181 3.539925 35 H 6.790709 8.058344 8.384566 7.533472 6.162221 36 H 2.941030 4.261822 5.274533 5.282113 4.281420 37 H 1.084619 2.133780 3.386129 3.871337 3.400360 38 H 2.147880 1.083956 2.155586 3.405554 3.871825 39 H 3.871009 3.405730 2.155083 1.084004 2.148089 40 H 3.393796 3.871446 3.391868 2.143430 1.083555 41 H 8.259006 9.048366 8.675859 7.417162 6.442363 42 H 11.900618 12.893630 12.733067 11.546916 10.435481 43 H 11.010213 12.165021 12.278329 11.253867 10.000857 44 H 6.983009 8.129064 8.446024 7.693651 6.476252 45 H 5.319093 6.401951 6.693995 5.991414 4.823000 46 H 6.472551 7.461716 7.335604 6.175711 4.942338 47 H 6.822853 7.982711 8.129507 7.156580 5.837809 48 H 7.849941 8.953878 8.949700 7.836726 6.553056 26 27 28 29 30 26 C 0.000000 27 C 1.393508 0.000000 28 C 2.406006 1.385578 0.000000 29 C 2.823964 2.428332 1.385234 0.000000 30 C 2.442519 2.786166 2.381937 1.390375 0.000000 31 C 1.394701 2.379128 2.721526 2.393489 1.384103 32 H 5.591547 5.541455 6.337181 7.104268 7.144258 33 H 3.024971 3.490057 3.867327 3.870228 3.444975 34 H 3.197377 3.606966 4.991842 5.875815 5.635867 35 H 2.751334 4.029936 4.987931 5.045140 4.092356 36 H 7.293768 8.318725 9.605756 10.024673 9.197830 37 H 8.304344 9.127979 10.495490 11.127162 10.469730 38 H 10.015275 10.611196 11.995610 12.810590 12.330415 39 H 8.139364 8.195107 9.487391 10.612201 10.576778 40 H 5.906688 6.155917 7.502488 8.503646 8.330979 41 H 2.145017 1.081629 2.146847 3.403040 3.867695 42 H 3.906922 3.403547 2.146303 1.083171 2.163034 43 H 3.409434 3.869130 3.378811 2.163073 1.083479 44 H 2.743363 3.983411 4.917072 4.972001 4.042699 45 H 3.461398 4.473986 5.694294 6.119929 5.425096 46 H 3.334104 3.673978 4.771383 5.484450 5.262149 47 H 4.012428 4.736468 5.663256 5.995074 5.439562 48 H 2.670337 3.194813 3.950538 4.277235 3.894029 31 32 33 34 35 31 C 0.000000 32 H 6.436886 0.000000 33 H 2.989460 4.160174 0.000000 34 H 4.436407 4.951073 4.877806 0.000000 35 H 2.818438 7.127305 4.743754 3.510375 0.000000 36 H 7.834592 8.770854 8.542682 5.266280 5.209565 37 H 9.090227 8.328913 9.204295 5.645344 6.801953 38 H 10.981425 9.020576 10.799208 7.013547 8.925332 39 H 9.425374 7.279092 9.387238 4.993915 8.072067 40 H 7.129929 6.427855 7.508113 2.760931 5.623706 41 H 3.366561 5.194439 4.059407 3.163749 4.511971 42 H 3.386818 7.870890 4.634352 6.928669 6.052460 43 H 2.134995 7.936630 3.979840 6.557718 4.566119 44 H 2.807457 5.157613 2.721065 3.623471 2.578271 45 H 4.107349 4.588027 3.807193 2.526361 3.069407 46 H 4.270280 7.363449 6.151471 2.668546 3.061086 47 H 4.446157 8.571236 6.763135 3.917947 2.517355 48 H 3.094878 7.836733 5.635518 3.760201 2.474562 36 37 38 39 40 36 H 0.000000 37 H 2.332188 0.000000 38 H 4.727915 2.459480 0.000000 39 H 6.293748 4.955269 4.299549 0.000000 40 H 4.747422 4.295873 4.955371 2.474241 0.000000 41 H 8.226773 8.806988 10.086797 7.358166 5.476872 42 H 11.088254 12.210288 13.882746 11.593338 9.526808 43 H 9.702450 11.106553 13.071071 11.534940 9.246489 44 H 5.982755 6.988752 8.925323 8.215407 6.058331 45 H 4.819498 5.428156 7.215508 6.563786 4.531160 46 H 5.826178 6.907895 8.489094 6.399119 4.054911 47 H 5.399537 7.011074 8.917285 7.570460 5.167009 48 H 6.717986 8.128987 9.944537 8.100573 5.711210 41 42 43 44 45 41 H 0.000000 42 H 4.287237 0.000000 43 H 4.950730 2.521052 0.000000 44 H 4.466917 5.969130 4.521499 0.000000 45 H 4.544936 7.175440 6.078377 1.773612 0.000000 46 H 3.505158 6.444732 6.099774 4.763099 4.399657 47 H 4.898523 6.914642 6.024807 4.921742 4.847716 48 H 3.544206 5.178382 4.597904 4.433453 4.752395 46 47 48 46 H 0.000000 47 H 1.776586 0.000000 48 H 1.773502 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325570 0.0732379 0.0655779 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.6565823096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.6141214055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000945 0.000388 -0.000578 Rot= 1.000000 -0.000007 0.000012 0.000026 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3641 3617. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3147 1482. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98703589 A.U. after 11 cycles NFock= 11 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 -0.000021838 -0.000057070 -0.000035282 2 9 0.000022352 0.000040179 0.000013194 3 9 0.000017164 0.000028785 0.000011995 4 8 -0.000060525 -0.000041518 0.000059755 5 7 -0.000002358 -0.000004064 -0.000038100 6 7 -0.000009482 0.000022140 0.000024783 7 7 0.000016953 -0.000035813 -0.000031902 8 7 0.000024505 0.000105828 0.000036543 9 7 0.011211609 -0.006296086 0.010082194 10 6 0.000004216 0.000005780 -0.000010241 11 6 -0.000015108 0.000011070 0.000023846 12 6 0.000092778 -0.000004116 -0.000010738 13 6 0.000025093 -0.000178668 -0.000171897 14 6 -0.000033361 0.000063919 0.000047845 15 6 0.000010593 0.000010000 -0.000018411 16 6 0.000031453 0.000030640 0.000010000 17 6 0.000049486 0.000048106 0.000044264 18 6 -0.000073274 -0.000037346 0.000031517 19 6 -0.011045592 0.006081919 -0.009872672 20 6 0.000134934 0.000124554 -0.000015022 21 6 -0.000044065 -0.000031270 -0.000053275 22 6 0.000175219 -0.000016288 -0.000070811 23 6 -0.000237691 0.000185094 -0.000249111 24 6 -0.000073800 -0.000103518 0.000163591 25 6 0.000000294 0.000111351 -0.000009292 26 6 0.000067638 0.000142108 0.000064567 27 6 -0.000027627 -0.000038453 -0.000015010 28 6 0.000009036 0.000012351 0.000006140 29 6 -0.000039055 -0.000070300 -0.000031408 30 6 -0.000023626 -0.000047008 -0.000021684 31 6 -0.000065684 -0.000104572 -0.000040429 32 1 -0.000006074 0.000003085 0.000012823 33 1 -0.000003249 0.000021088 0.000013532 34 1 0.000023581 0.000031186 0.000022737 35 1 -0.000041926 -0.000050250 0.000024244 36 1 -0.000024889 -0.000032810 -0.000024593 37 1 -0.000019216 -0.000022382 -0.000008702 38 1 -0.000006260 0.000002271 0.000003930 39 1 -0.000004340 -0.000017492 -0.000008631 40 1 -0.000021242 -0.000021918 -0.000008173 41 1 0.000024669 0.000040613 0.000014620 42 1 0.000032794 0.000062945 0.000026644 43 1 0.000003088 0.000008616 0.000006022 44 1 -0.000015461 -0.000011796 0.000015110 45 1 -0.000038185 0.000017231 0.000002371 46 1 -0.000000210 0.000000686 0.000002233 47 1 -0.000010546 0.000010905 -0.000016762 48 1 -0.000012768 0.000000288 -0.000002356 ------------------------------------------------------------------- Cartesian Forces: Max 0.011211609 RMS 0.001907506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016339719 RMS 0.001014413 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 164 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 173 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00338280 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000295 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 3.27882 -0.00001 0.00000 -0.00003 -0.00003 3.27879 R2 3.24810 0.00002 0.00000 0.00005 0.00005 3.24815 R3 2.56257 0.00000 0.00000 0.00000 0.00000 2.56256 R4 2.53653 0.00000 0.00000 0.00000 0.00000 2.53653 R5 2.64982 -0.00001 0.00000 -0.00003 -0.00003 2.64979 R6 1.83769 0.00000 0.00000 0.00001 0.00001 1.83770 R7 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R8 2.54328 0.00000 0.00000 -0.00001 -0.00001 2.54328 R9 2.73157 0.00000 0.00000 -0.00001 -0.00001 2.73156 R10 2.49396 0.00000 0.00000 0.00000 0.00000 2.49396 R11 2.56902 0.00000 0.00000 -0.00001 -0.00001 2.56901 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46040 0.00001 0.00000 0.00002 0.00002 2.46042 R14 2.60687 0.00000 0.00000 0.00001 0.00001 2.60688 R15 2.17853 0.01634 0.00000 0.05000 0.05000 2.22853 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93579 0.00002 0.00000 0.00005 0.00005 2.93585 R19 2.06120 0.00000 0.00000 0.00000 0.00000 2.06121 R20 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R21 2.95627 -0.00002 0.00000 -0.00006 -0.00006 2.95621 R22 2.88418 -0.00001 0.00000 -0.00002 -0.00002 2.88416 R23 2.90143 0.00001 0.00000 0.00002 0.00002 2.90144 R24 2.84634 0.00000 0.00000 -0.00001 -0.00001 2.84633 R25 2.06473 0.00000 0.00000 -0.00001 -0.00001 2.06472 R26 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06414 0.00000 0.00000 0.00001 0.00001 2.06415 R29 2.58130 0.00000 0.00000 -0.00001 -0.00001 2.58129 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78705 0.00002 0.00000 0.00006 0.00006 2.78711 R32 2.71341 0.00033 0.00000 0.00100 0.00100 2.71440 R33 2.64518 -0.00005 0.00000 -0.00014 -0.00014 2.64503 R34 2.64423 -0.00004 0.00000 -0.00014 -0.00014 2.64410 R35 2.61825 0.00005 0.00000 0.00017 0.00017 2.61842 R36 2.04963 0.00000 0.00000 0.00001 0.00001 2.04965 R37 2.64428 -0.00012 0.00000 -0.00037 -0.00037 2.64391 R38 2.04838 0.00001 0.00000 0.00002 0.00002 2.04840 R39 2.64310 -0.00012 0.00000 -0.00036 -0.00036 2.64274 R40 2.61948 0.00005 0.00000 0.00016 0.00016 2.61964 R41 2.04847 0.00001 0.00000 0.00002 0.00002 2.04849 R42 2.04762 0.00000 0.00000 0.00001 0.00001 2.04763 R43 2.63335 0.00000 0.00000 0.00000 0.00000 2.63335 R44 2.63560 0.00000 0.00000 0.00001 0.00001 2.63561 R45 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61771 0.00000 0.00000 0.00000 0.00000 2.61771 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61558 0.00000 0.00000 0.00000 0.00000 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56237 0.00000 0.00000 -0.00001 -0.00001 1.56236 A2 1.86540 0.00001 0.00000 0.00003 0.00003 1.86543 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10772 0.00000 0.00000 -0.00001 -0.00001 2.10771 A5 2.26044 0.00000 0.00000 0.00001 0.00001 2.26045 A6 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A7 1.78513 0.00000 0.00000 0.00000 0.00000 1.78513 A8 1.95877 0.00001 0.00000 0.00002 0.00002 1.95879 A9 2.01090 0.00000 0.00000 0.00000 0.00000 2.01089 A10 2.12215 -0.00001 0.00000 -0.00002 -0.00002 2.12213 A11 2.15012 0.00001 0.00000 0.00002 0.00002 2.15014 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14409 0.00001 0.00000 0.00002 0.00002 2.14411 A14 2.20989 -0.00001 0.00000 -0.00002 -0.00002 2.20986 A15 1.95444 0.00001 0.00000 0.00002 0.00002 1.95446 A16 1.90519 0.00000 0.00000 0.00001 0.00001 1.90520 A17 1.85599 0.00001 0.00000 0.00003 0.00003 1.85603 A18 1.92957 -0.00001 0.00000 -0.00004 -0.00004 1.92953 A19 1.91757 0.00001 0.00000 0.00004 0.00004 1.91761 A20 1.89898 -0.00002 0.00000 -0.00005 -0.00005 1.89892 A21 1.91570 0.00000 0.00000 -0.00001 -0.00001 1.91569 A22 1.92918 0.00002 0.00000 0.00006 0.00006 1.92924 A23 1.86721 0.00002 0.00000 0.00006 0.00006 1.86727 A24 1.91740 -0.00004 0.00000 -0.00013 -0.00013 1.91727 A25 1.90832 -0.00003 0.00000 -0.00009 -0.00009 1.90823 A26 1.92537 0.00004 0.00000 0.00011 0.00011 1.92548 A27 1.94269 0.00000 0.00000 -0.00001 -0.00001 1.94268 A28 1.92706 0.00001 0.00000 0.00004 0.00004 1.92710 A29 1.88393 0.00002 0.00000 0.00005 0.00005 1.88398 A30 1.91558 -0.00001 0.00000 -0.00004 -0.00004 1.91554 A31 1.90377 -0.00002 0.00000 -0.00007 -0.00007 1.90371 A32 1.88965 0.00001 0.00000 0.00002 0.00002 1.88967 A33 1.92058 0.00000 0.00000 0.00000 0.00000 1.92058 A34 1.92744 0.00000 0.00000 0.00000 0.00000 1.92745 A35 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A36 1.89963 0.00001 0.00000 0.00002 0.00002 1.89965 A37 1.89515 0.00000 0.00000 0.00001 0.00001 1.89516 A38 1.89202 -0.00001 0.00000 -0.00003 -0.00003 1.89198 A39 1.98445 0.00000 0.00000 0.00000 0.00000 1.98445 A40 2.14269 0.00000 0.00000 0.00001 0.00001 2.14271 A41 2.15599 0.00000 0.00000 -0.00001 -0.00001 2.15598 A42 1.92624 0.00000 0.00000 0.00001 0.00001 1.92625 A43 2.11154 -0.00002 0.00000 -0.00007 -0.00007 2.11147 A44 2.24523 0.00002 0.00000 0.00005 0.00005 2.24528 A45 1.99281 -0.00001 0.00000 -0.00002 -0.00002 1.99279 A46 2.08145 0.00001 0.00000 0.00002 0.00002 2.08147 A47 2.20891 0.00000 0.00000 0.00000 0.00000 2.20891 A48 2.11410 0.00002 0.00000 0.00006 0.00006 2.11416 A49 2.09059 0.00001 0.00000 0.00004 0.00004 2.09063 A50 2.07848 -0.00003 0.00000 -0.00010 -0.00010 2.07838 A51 2.10687 -0.00001 0.00000 -0.00002 -0.00002 2.10685 A52 2.09923 -0.00001 0.00000 -0.00002 -0.00002 2.09921 A53 2.07689 0.00001 0.00000 0.00004 0.00004 2.07693 A54 2.08903 0.00004 0.00000 0.00011 0.00011 2.08914 A55 2.10091 -0.00002 0.00000 -0.00007 -0.00007 2.10084 A56 2.09318 -0.00001 0.00000 -0.00003 -0.00003 2.09315 A57 2.09201 0.00004 0.00000 0.00011 0.00011 2.09212 A58 2.09506 -0.00001 0.00000 -0.00003 -0.00003 2.09503 A59 2.09611 -0.00003 0.00000 -0.00008 -0.00008 2.09603 A60 2.08975 0.00004 0.00000 0.00011 0.00011 2.08986 A61 2.09321 -0.00001 0.00000 -0.00004 -0.00004 2.09317 A62 2.10022 -0.00002 0.00000 -0.00007 -0.00007 2.10015 A63 2.10609 -0.00001 0.00000 -0.00002 -0.00002 2.10607 A64 2.08395 -0.00001 0.00000 -0.00002 -0.00002 2.08393 A65 2.09315 0.00001 0.00000 0.00004 0.00004 2.09319 A66 2.09841 -0.00001 0.00000 -0.00004 -0.00004 2.09837 A67 2.13982 0.00002 0.00000 0.00005 0.00005 2.13986 A68 2.04449 0.00000 0.00000 -0.00001 -0.00001 2.04449 A69 2.09331 0.00000 0.00000 0.00001 0.00001 2.09332 A70 2.08753 0.00000 0.00000 0.00000 0.00000 2.08754 A71 2.10232 0.00000 0.00000 -0.00001 -0.00001 2.10231 A72 2.07081 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07572 A74 2.13666 0.00000 0.00000 0.00000 0.00000 2.13665 A75 2.06338 0.00000 0.00000 0.00000 0.00000 2.06337 A76 2.09981 0.00000 0.00000 0.00001 0.00001 2.09982 A77 2.12000 0.00000 0.00000 -0.00001 -0.00001 2.12000 A78 2.08109 0.00000 0.00000 0.00001 0.00001 2.08110 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08246 0.00000 0.00000 -0.00001 -0.00001 2.08245 A81 2.08465 0.00001 0.00000 0.00002 0.00002 2.08466 A82 2.05107 0.00000 0.00000 -0.00001 -0.00001 2.05106 A83 2.14744 0.00000 0.00000 -0.00001 -0.00001 2.14743 A84 3.13893 0.00011 0.00000 0.00034 0.00034 3.13927 A85 3.14408 -0.00006 0.00000 -0.00019 -0.00019 3.14389 D1 0.00004 -0.00001 0.00000 -0.00003 -0.00003 0.00001 D2 3.13186 -0.00008 0.00000 -0.00024 -0.00024 3.13162 D3 0.00902 -0.00004 0.00000 -0.00012 -0.00012 0.00890 D4 -3.11388 0.00008 0.00000 0.00025 0.00025 -3.11363 D5 1.21813 -0.00003 0.00000 -0.00010 -0.00010 1.21803 D6 -0.89954 0.00001 0.00000 0.00003 0.00003 -0.89951 D7 -2.99629 -0.00006 0.00000 -0.00018 -0.00018 -2.99647 D8 0.00663 -0.00002 0.00000 -0.00005 -0.00005 0.00658 D9 3.08340 -0.00001 0.00000 -0.00003 -0.00003 3.08337 D10 -0.00844 0.00003 0.00000 0.00008 0.00008 -0.00836 D11 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0.00001 0.00001 -1.05472 D48 -0.02577 -0.00005 0.00000 -0.00015 -0.00015 -0.02593 D49 -3.13357 -0.00006 0.00000 -0.00018 -0.00018 -3.13375 D50 2.04779 -0.00006 0.00000 -0.00018 -0.00018 2.04760 D51 -1.06001 -0.00007 0.00000 -0.00021 -0.00021 -1.06022 D52 -2.12497 -0.00011 0.00000 -0.00033 -0.00033 -2.12530 D53 1.05042 -0.00011 0.00000 -0.00035 -0.00035 1.05007 D54 1.00299 0.00000 0.00000 0.00000 0.00000 1.00300 D55 3.10056 0.00001 0.00000 0.00003 0.00003 3.10059 D56 -1.08956 0.00000 0.00000 -0.00001 -0.00001 -1.08957 D57 -1.13568 0.00000 0.00000 -0.00001 -0.00001 -1.13570 D58 0.96189 0.00000 0.00000 0.00001 0.00001 0.96190 D59 3.05495 -0.00001 0.00000 -0.00003 -0.00003 3.05492 D60 3.07987 0.00001 0.00000 0.00002 0.00002 3.07989 D61 -1.10574 0.00002 0.00000 0.00005 0.00005 -1.10569 D62 0.98732 0.00000 0.00000 0.00000 0.00000 0.98733 D63 2.36560 0.00002 0.00000 0.00005 0.00005 2.36565 D64 -0.78672 -0.00006 0.00000 -0.00018 -0.00018 -0.78691 D65 -1.76967 0.00001 0.00000 0.00004 0.00004 -1.76963 D66 1.36119 -0.00006 0.00000 -0.00019 -0.00019 1.36100 D67 0.30667 -0.00002 0.00000 -0.00005 -0.00005 0.30663 D68 -2.84565 -0.00009 0.00000 -0.00028 -0.00028 -2.84593 D69 -0.01616 0.00008 0.00000 0.00025 0.00025 -0.01591 D70 3.13082 0.00019 0.00000 0.00058 0.00058 3.13140 D71 3.10492 -0.00005 0.00000 -0.00016 -0.00016 3.10476 D72 -0.03129 0.00006 0.00000 0.00017 0.00017 -0.03112 D73 2.83297 0.00010 0.00000 0.00029 0.00029 2.83327 D74 -0.30095 -0.00004 0.00000 -0.00012 -0.00012 -0.30107 D75 -0.31424 -0.00002 0.00000 -0.00005 -0.00005 -0.31430 D76 2.83502 -0.00015 0.00000 -0.00047 -0.00047 2.83455 D77 3.13782 -0.00014 0.00000 -0.00043 -0.00043 3.13739 D78 -0.02545 -0.00010 0.00000 -0.00029 -0.00029 -0.02574 D79 -0.01139 -0.00001 0.00000 -0.00002 -0.00002 -0.01141 D80 3.10852 0.00004 0.00000 0.00012 0.00012 3.10864 D81 3.14019 0.00019 0.00000 0.00057 0.00057 3.14076 D82 -0.00326 0.00008 0.00000 0.00026 0.00026 -0.00300 D83 0.00611 0.00005 0.00000 0.00016 0.00016 0.00628 D84 -3.13734 -0.00005 0.00000 -0.00015 -0.00015 -3.13749 D85 0.00857 -0.00004 0.00000 -0.00012 -0.00012 0.00844 D86 3.13818 0.00002 0.00000 0.00007 0.00007 3.13825 D87 -3.11162 -0.00009 0.00000 -0.00026 -0.00026 -3.11188 D88 0.01799 -0.00002 0.00000 -0.00007 -0.00007 0.01792 D89 3.13595 0.00009 0.00000 0.00026 0.00026 3.13621 D90 -0.00041 0.00004 0.00000 0.00014 0.00014 -0.00027 D91 0.00629 0.00002 0.00000 0.00007 0.00007 0.00635 D92 -3.13007 -0.00002 0.00000 -0.00006 -0.00006 -3.13013 D93 -3.14114 -0.00004 0.00000 -0.00012 -0.00012 -3.14126 D94 0.00204 -0.00002 0.00000 -0.00007 -0.00007 0.00197 D95 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00478 D96 3.13838 0.00002 0.00000 0.00006 0.00006 3.13844 D97 0.00188 -0.00005 0.00000 -0.00015 -0.00015 0.00173 D98 -3.13784 0.00005 0.00000 0.00016 0.00016 -3.13768 D99 -3.14130 -0.00007 0.00000 -0.00021 -0.00021 -3.14150 D100 0.00217 0.00003 0.00000 0.00010 0.00010 0.00227 D101 -3.10911 0.00002 0.00000 0.00007 0.00007 -3.10904 D102 0.02518 -0.00004 0.00000 -0.00011 -0.00011 0.02507 D103 0.00049 0.00003 0.00000 0.00010 0.00010 0.00059 D104 3.13478 -0.00003 0.00000 -0.00008 -0.00008 3.13470 D105 -0.02693 0.00003 0.00000 0.00009 0.00009 -0.02684 D106 3.10595 0.00000 0.00000 0.00001 0.00001 3.10596 D107 -3.13571 0.00002 0.00000 0.00007 0.00007 -3.13565 D108 -0.00283 0.00000 0.00000 -0.00001 -0.00001 -0.00284 D109 -3.14083 -0.00006 0.00000 -0.00018 -0.00018 -3.14101 D110 0.00218 -0.00004 0.00000 -0.00011 -0.00011 0.00207 D111 0.00813 0.00000 0.00000 0.00000 0.00000 0.00814 D112 -3.13205 0.00002 0.00000 0.00007 0.00007 -3.13198 D113 3.14048 0.00003 0.00000 0.00010 0.00010 3.14058 D114 -0.00006 -0.00001 0.00000 -0.00004 -0.00004 -0.00010 D115 -0.00253 0.00001 0.00000 0.00003 0.00003 -0.00249 D116 3.14012 -0.00003 0.00000 -0.00010 -0.00010 3.14001 D117 0.00022 0.00002 0.00000 0.00005 0.00005 0.00027 D118 -3.14045 -0.00002 0.00000 -0.00008 -0.00008 -3.14053 D119 3.14074 0.00006 0.00000 0.00019 0.00019 3.14093 D120 0.00007 0.00002 0.00000 0.00007 0.00007 0.00014 D121 3.13554 -0.00005 0.00000 -0.00014 -0.00014 3.13540 D122 0.00250 -0.00002 0.00000 -0.00006 -0.00006 0.00244 D123 -0.00696 -0.00001 0.00000 -0.00002 -0.00002 -0.00698 D124 -3.14000 0.00002 0.00000 0.00006 0.00006 -3.13994 Item Value Threshold Converged? Maximum Force 0.016340 0.000002 NO RMS Force 0.001014 0.000001 NO Maximum Displacement 0.031255 0.000006 NO RMS Displacement 0.003383 0.000004 NO Predicted change in Energy=-9.345484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996400 7.915816 6.658282 2 9 0 -2.018660 10.822478 2.853145 3 9 0 2.371773 9.491065 -0.031821 4 8 0 1.072174 8.386144 4.438797 5 7 0 1.128635 11.138507 5.101601 6 7 0 2.137546 10.866090 5.959217 7 7 0 2.748023 12.486683 4.503343 8 7 0 -0.513443 7.347420 6.475015 9 7 0 3.812306 4.338615 12.014262 10 6 0 3.080141 11.699425 5.560725 11 6 0 1.514208 12.099309 4.241664 12 6 0 -0.101714 10.380913 5.142889 13 6 0 -0.066752 9.162109 4.180124 14 6 0 -1.364981 8.307520 4.357612 15 6 0 -1.366989 7.093949 3.417065 16 6 0 -1.498799 7.845519 5.784961 17 6 0 -2.214545 7.227696 8.025624 18 6 0 -0.895248 7.000261 7.754364 19 6 0 3.006518 4.795449 11.284384 20 6 0 0.106065 6.432403 8.676407 21 6 0 -0.115776 6.405231 10.058138 22 6 0 0.828777 5.865137 10.916057 23 6 0 2.021940 5.350176 10.397742 24 6 0 2.258789 5.380731 9.019807 25 6 0 1.304528 5.917862 8.169767 26 6 0 0.048868 9.657914 2.741309 27 6 0 1.167172 9.334243 1.975473 28 6 0 1.284169 9.819566 0.682957 29 6 0 0.322002 10.630958 0.104379 30 6 0 -0.799142 10.961037 0.857524 31 6 0 -0.914741 10.472793 2.147485 32 1 0 4.040378 11.745583 6.054063 33 1 0 0.871673 12.478607 3.460025 34 1 0 0.935171 7.963046 5.303618 35 1 0 -2.221516 8.943509 4.121705 36 1 0 -2.762958 7.015895 8.931195 37 1 0 -1.024409 6.826491 10.474480 38 1 0 0.652563 5.849776 11.985492 39 1 0 3.185431 4.983666 8.621362 40 1 0 1.483271 5.939794 7.101275 41 1 0 1.942330 8.709929 2.398896 42 1 0 0.449066 10.992489 -0.908740 43 1 0 -1.584035 11.591137 0.456471 44 1 0 -0.935925 11.039254 4.897120 45 1 0 -0.216255 10.037530 6.171566 46 1 0 -0.482557 6.479598 3.597074 47 1 0 -2.259080 6.485063 3.581894 48 1 0 -1.358955 7.418620 2.374163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887098 0.000000 3 F 8.721019 5.419556 0.000000 4 O 4.658392 4.243026 4.785001 0.000000 5 N 5.461219 3.880837 5.532763 2.831607 0.000000 6 N 5.962400 5.188799 6.151268 3.097875 1.351894 7 N 7.650816 5.311685 5.448211 4.430243 2.190412 8 N 2.553769 5.240196 7.433613 2.781962 4.353737 9 N 9.372373 12.647795 13.180706 9.015458 10.061089 10 C 7.241870 5.839332 6.054354 4.033421 2.081778 11 C 6.609633 4.004927 5.079471 3.744576 1.345845 12 C 4.092961 3.018706 5.804101 2.419269 1.445480 13 C 4.034521 2.885765 4.878022 1.402208 2.486809 14 C 2.847463 3.002621 5.884831 2.439774 3.845274 15 C 3.719669 3.826827 5.623106 2.943335 5.042246 16 C 1.735062 4.210473 7.178030 2.952005 4.267805 17 C 1.718846 6.302013 9.543562 5.000985 5.917872 18 C 2.540566 6.316118 8.803535 4.096878 5.315858 19 C 8.195885 11.517954 12.268178 7.968489 9.054702 20 C 3.987309 7.595893 9.503793 4.765271 5.997692 21 C 4.705197 8.662849 10.840551 6.075544 6.965610 22 C 6.079960 9.884011 11.635473 6.954826 7.855332 23 C 6.763860 10.158419 11.226982 6.754863 7.896320 24 C 6.294480 9.270216 9.941810 5.605909 7.055606 25 C 4.977387 7.960232 9.009597 4.479569 6.058028 26 C 5.258446 2.375582 3.621322 2.354999 2.988148 27 C 6.424638 3.624180 2.346249 2.641189 3.609643 28 C 7.592895 4.077282 1.342275 4.025665 4.613915 29 C 7.831823 3.615397 2.349354 4.938536 5.087287 30 C 6.910146 2.342846 3.606445 4.791390 4.664763 31 C 5.587372 1.356050 4.063784 3.681311 3.653130 32 H 8.034204 6.914473 6.701125 4.764992 3.123135 33 H 6.783060 3.386014 4.834118 4.212654 2.134636 34 H 4.158678 4.786051 5.732851 0.972469 3.187756 35 H 2.844437 2.276164 6.216905 3.355532 4.123315 36 H 2.455704 7.210183 10.622033 6.063618 6.841507 37 H 4.431562 8.662632 11.358538 6.577055 7.217820 38 H 6.779574 10.736059 12.674008 7.972568 8.693979 39 H 7.118021 9.718365 9.790622 5.791076 7.382492 40 H 4.916133 7.358718 8.017608 3.639013 5.581315 41 H 6.569935 4.512055 2.589012 2.241251 3.723533 42 H 8.865494 4.502262 2.592308 5.981426 6.050400 43 H 7.346102 2.554169 4.505235 5.760759 5.398211 44 H 4.135591 2.323175 6.134510 3.358796 2.077034 45 H 3.530973 3.857036 6.743776 2.718384 2.041006 46 H 4.213446 4.666224 5.512260 2.600115 5.154121 47 H 3.472011 4.404775 6.598469 3.930095 5.953206 48 H 4.613254 3.500126 4.899196 3.333048 5.240666 6 7 8 9 10 6 N 0.000000 7 N 2.262427 0.000000 8 N 4.435632 6.398178 0.000000 9 N 9.059598 11.132727 7.645147 0.000000 10 C 1.319746 1.359461 5.717493 9.816604 0.000000 11 C 2.204398 1.319406 5.628470 11.221537 2.086139 12 C 2.432298 3.600596 3.338587 9.952120 3.469476 13 C 3.305700 4.368091 2.959588 9.984334 4.271647 14 C 4.623756 5.865445 2.475946 10.058867 5.719407 15 C 5.742243 6.869854 3.184941 10.408111 6.751492 16 C 4.730457 6.420159 1.302000 8.905639 5.989120 17 C 6.037271 8.043040 2.304879 7.783249 7.355663 18 C 5.231160 7.344617 1.379503 6.884196 6.534364 19 C 8.121895 10.256920 6.483263 1.179286 8.968309 20 C 5.582797 7.813368 2.463163 5.409385 6.803979 21 C 6.463580 8.720158 3.726209 4.850480 7.646509 22 C 7.161890 9.415481 4.870479 3.526722 8.233294 23 C 7.080901 9.284442 5.079856 2.615684 8.051675 24 C 6.282601 8.434000 4.246069 3.530748 7.250225 25 C 5.483193 7.660009 2.867200 4.854186 6.586833 26 C 4.022089 4.288605 4.426640 11.333405 4.615787 27 C 4.377031 4.339019 5.197866 11.520864 4.701868 28 C 5.446319 4.883823 6.549111 12.838644 5.527387 29 C 6.134381 5.355388 7.215581 13.914781 6.206502 30 C 5.887311 5.310553 6.685511 13.769340 6.141185 31 C 4.899025 4.798089 5.353178 12.542982 5.395731 32 H 2.098397 2.150382 6.344945 9.509951 1.080540 33 H 3.232431 2.146920 6.110466 12.168885 3.146013 34 H 3.209856 4.938639 1.962053 8.151512 4.315961 35 H 5.106289 6.115231 3.317089 10.950091 6.146008 36 H 6.904462 8.939033 3.347095 7.739977 8.212023 37 H 6.834027 9.051160 4.065486 5.652811 8.045981 38 H 7.980261 10.218710 5.828196 3.502629 9.021594 39 H 6.541252 8.569986 4.886287 3.510104 7.381057 40 H 5.099095 7.156159 2.521999 5.667946 6.172247 41 H 4.166897 4.397921 4.949949 10.726624 4.497650 42 H 7.073598 6.066998 8.290525 14.919431 7.019708 43 H 6.682520 5.995490 7.441651 14.673176 6.915177 44 H 3.256418 3.977635 4.037064 10.867289 4.123709 45 H 2.504392 4.191451 2.723434 9.101870 3.741824 46 H 5.629029 6.880627 3.006096 9.689102 6.617804 47 H 6.646457 7.870171 3.487271 10.610080 7.720921 48 H 6.079736 6.861919 4.187714 11.364853 6.941544 11 12 13 14 15 11 C 0.000000 12 C 2.525133 0.000000 13 C 3.336220 1.553583 0.000000 14 C 4.762441 2.551757 1.564361 0.000000 15 C 5.833942 3.922183 2.559328 1.535378 0.000000 16 C 5.436424 2.965185 2.521839 1.506214 2.487803 17 C 7.207952 4.766234 4.810701 3.916898 4.687756 18 C 6.644158 4.344918 4.258544 3.669810 4.363884 19 C 10.255401 8.864337 8.887250 8.912060 9.290068 20 C 7.332369 5.302797 5.262863 4.932751 5.501656 21 C 8.301249 6.321860 6.492599 6.138014 6.792917 22 C 9.158725 7.388336 7.552800 7.334236 7.909883 23 C 9.149092 7.578370 7.586320 7.529960 7.953329 24 C 8.277943 6.753095 6.567306 6.590438 6.890001 25 C 7.326953 5.572999 5.321917 5.231565 5.577487 26 C 3.218493 2.512566 1.526230 2.536725 3.005863 27 C 3.591886 3.569049 2.532328 3.624989 3.676830 28 C 4.232557 4.703911 3.806233 4.775706 4.683265 29 C 4.549125 5.062474 4.349752 5.131693 5.131960 30 C 4.254369 4.380331 3.848663 4.428537 4.672051 31 C 3.595961 3.105141 2.562927 3.126625 3.637712 32 H 3.129128 4.455276 5.201394 6.626925 7.604674 33 H 1.080592 2.860041 3.521128 4.817287 5.831637 34 H 4.309489 2.635724 1.924537 2.510835 3.100702 35 H 4.891738 2.757264 2.166612 1.092605 2.155830 36 H 8.131848 5.723358 5.869279 4.953816 5.688625 37 H 8.549573 6.473882 6.781677 6.302818 7.070785 38 H 9.988291 8.241441 8.509568 8.264112 8.890698 39 H 8.520981 7.213554 6.910910 7.066387 7.229283 40 H 6.791021 5.105976 4.617252 4.609377 4.798903 41 H 3.881620 3.807860 2.722802 3.864816 3.820948 42 H 5.374592 6.107340 5.432577 6.183388 6.099939 43 H 4.917828 5.062058 4.697649 5.103824 5.388592 44 H 2.748907 1.090744 2.189341 2.817363 4.235777 45 H 3.312092 1.090508 2.180494 2.757343 4.192390 46 H 5.998643 4.213649 2.776456 2.167576 1.091811 47 H 6.796525 4.718959 3.511518 2.173131 1.092583 48 H 5.800989 4.245195 2.823303 2.173533 1.092300 16 17 18 19 20 16 C 0.000000 17 C 2.431988 0.000000 18 C 2.226496 1.365962 0.000000 19 C 7.735920 6.617766 5.704911 0.000000 20 C 3.596240 2.537960 1.474874 4.230105 0.000000 21 C 4.716696 3.035192 2.503799 3.720725 1.399690 22 C 5.972241 4.412820 3.775853 2.454068 2.420771 23 C 6.316652 5.205750 4.268514 1.436401 2.793705 24 C 5.537046 4.940688 3.764595 2.455597 2.420364 25 C 4.154732 3.757700 2.486596 3.722556 1.399196 26 C 3.865730 6.241233 5.751974 10.265251 6.755190 27 C 4.882203 7.244162 6.564803 10.518538 7.378966 28 C 6.137770 8.536601 7.918532 11.857423 8.761053 29 C 6.583541 8.986790 8.554879 12.893886 9.547469 30 C 5.871593 8.205051 7.953829 12.697122 9.080906 31 C 4.524923 6.839055 6.595147 11.449516 7.745555 32 H 6.779778 7.963819 7.054751 8.759536 7.112341 33 H 5.699997 7.611932 7.181618 11.171798 8.022056 34 H 2.483892 4.227383 3.206798 7.077691 3.795523 35 H 2.119981 4.264345 4.327980 9.789928 5.698122 36 H 3.490725 1.079664 2.207604 6.614736 2.938822 37 H 4.822349 2.752142 2.728719 4.585787 2.160172 38 H 6.859879 5.079324 4.649922 2.672875 3.404138 39 H 6.178785 5.877951 4.633603 2.675653 3.403581 40 H 3.775873 4.023302 2.684860 4.596542 2.149512 41 H 4.904489 7.150992 6.297290 9.767678 6.925759 42 H 7.648741 10.054420 9.632988 13.914601 10.620127 43 H 6.513810 8.759523 8.649267 13.583013 9.850702 44 H 3.362295 5.094152 4.947622 9.763456 6.049118 45 H 2.568909 3.914826 3.491603 8.000411 4.401711 46 H 2.772245 4.813677 4.210043 8.608410 5.113543 47 H 2.698587 4.505577 4.419839 9.482070 5.617005 48 H 3.440254 5.719047 5.416329 10.263061 6.545013 21 22 23 24 25 21 C 0.000000 22 C 1.385607 0.000000 23 C 2.407967 1.399097 0.000000 24 C 2.786807 2.423911 1.398476 0.000000 25 C 2.412621 2.787692 2.408489 1.386252 0.000000 26 C 8.008936 9.045437 9.003920 7.911864 6.710650 27 C 8.692211 9.596001 9.356176 8.151351 7.075295 28 C 10.075294 10.980038 10.718992 9.495063 8.442513 29 C 10.822465 11.826338 11.693151 10.526201 9.393036 30 C 10.289493 11.392647 11.421734 10.349571 9.128413 31 C 8.930949 10.057744 10.145543 9.123004 7.870224 32 H 7.862925 8.278467 7.990173 7.244380 6.776681 33 H 9.021976 9.966556 10.013469 9.122232 8.087793 34 H 5.112411 5.992663 5.827371 4.714910 3.540341 35 H 6.791040 8.058776 8.384962 7.533785 6.162331 36 H 2.941171 4.261982 5.274527 5.282004 4.281342 37 H 1.084626 2.133891 3.386095 3.871135 3.400185 38 H 2.147922 1.083965 2.155399 3.405180 3.871622 39 H 3.870806 3.405353 2.154893 1.084012 2.148129 40 H 3.393615 3.871239 3.391829 2.143535 1.083561 41 H 8.259021 9.048473 8.676163 7.417558 6.442467 42 H 11.901026 12.894175 12.733663 11.547423 10.435657 43 H 11.010968 12.166005 12.279312 11.254651 10.001238 44 H 6.984477 8.131006 8.448160 7.695559 6.477538 45 H 5.320633 6.403995 6.696369 5.993671 4.824650 46 H 6.471894 7.460875 7.334656 6.174829 4.941531 47 H 6.822160 7.981799 8.128400 7.155529 5.836916 48 H 7.849582 8.953403 8.949119 7.836176 6.552514 26 27 28 29 30 26 C 0.000000 27 C 1.393510 0.000000 28 C 2.406015 1.385578 0.000000 29 C 2.823972 2.428328 1.385234 0.000000 30 C 2.442518 2.786155 2.381934 1.390376 0.000000 31 C 1.394704 2.379128 2.721535 2.393498 1.384104 32 H 5.591498 5.541188 6.336798 7.104045 7.144262 33 H 3.024875 3.489733 3.866880 3.869924 3.444946 34 H 3.197427 3.607014 4.991891 5.875868 5.635915 35 H 2.751457 4.030161 4.988215 5.045383 4.092487 36 H 7.293924 8.318818 9.605896 10.024887 9.198091 37 H 8.304868 9.128251 10.495807 11.127705 10.470486 38 H 10.016052 10.611636 11.996060 12.811317 12.331428 39 H 8.140126 8.195653 9.487835 10.612735 10.577474 40 H 5.906881 6.155977 7.502472 8.503654 8.331070 41 H 2.145021 1.081630 2.146839 3.403031 3.867684 42 H 3.906931 3.403549 2.146309 1.083171 2.163031 43 H 3.409429 3.869119 3.378809 2.163075 1.083479 44 H 2.743254 3.983227 4.916871 4.971867 4.042668 45 H 3.461367 4.473888 5.694173 6.119856 5.425096 46 H 3.334132 3.674261 4.771665 5.484526 5.262001 47 H 4.012505 4.736837 5.663688 5.995294 5.439481 48 H 2.670431 3.195291 3.951053 4.277459 3.893880 31 32 33 34 35 31 C 0.000000 32 H 6.436967 0.000000 33 H 2.989536 4.160174 0.000000 34 H 4.436460 4.951066 4.877823 0.000000 35 H 2.818496 7.127197 4.743686 3.510398 0.000000 36 H 7.834843 8.771158 8.543153 5.266173 5.209610 37 H 9.091007 8.330044 9.205657 5.645311 6.802395 38 H 10.982491 9.023285 10.801528 7.013788 8.925842 39 H 9.426188 7.283233 9.389729 4.994777 8.072319 40 H 7.130118 6.429824 7.509250 2.761438 5.623663 41 H 3.366563 5.193963 4.058970 3.163797 4.512232 42 H 3.386823 7.870534 4.633925 6.928724 6.052744 43 H 2.134988 7.936681 3.979879 6.557764 4.566209 44 H 2.807458 5.157616 2.721101 3.623437 2.578015 45 H 4.107379 4.588046 3.807217 2.526380 3.069183 46 H 4.270094 7.363717 6.151490 2.668869 3.061057 47 H 4.445984 8.571340 6.763064 3.918164 2.517292 48 H 3.094622 7.836904 5.635447 3.760468 2.474510 36 37 38 39 40 36 H 0.000000 37 H 2.332414 0.000000 38 H 4.728039 2.459546 0.000000 39 H 6.293591 4.955078 4.299178 0.000000 40 H 4.747322 4.295719 4.955174 2.474306 0.000000 41 H 8.226811 8.807039 10.086962 7.358629 5.476929 42 H 11.088495 12.210831 13.883448 11.593813 9.526787 43 H 9.702764 11.107454 13.072258 11.535680 9.246592 44 H 5.983245 6.990147 8.927429 8.217402 6.059315 45 H 4.819909 5.429453 7.217608 6.566163 4.532570 46 H 5.825864 6.907434 8.488270 6.398079 4.054046 47 H 5.399138 7.010615 8.916374 7.569223 5.166097 48 H 6.717744 8.128818 9.944100 8.099873 5.710584 41 42 43 44 45 41 H 0.000000 42 H 4.287234 0.000000 43 H 4.950719 2.521048 0.000000 44 H 4.466679 5.968953 4.521503 0.000000 45 H 4.544782 7.175328 6.078390 1.773581 0.000000 46 H 3.505721 6.444879 6.099547 4.762995 4.399750 47 H 4.899118 6.914965 6.024612 4.921505 4.847634 48 H 3.544936 5.178700 4.597619 4.433200 4.752339 46 47 48 46 H 0.000000 47 H 1.776597 0.000000 48 H 1.773513 1.772109 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324223 0.0731678 0.0655203 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7267887874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.6843387464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000483 0.000136 -0.000146 Rot= 1.000000 -0.000014 -0.000024 0.000011 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2414 614. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3426 1984. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98626991 A.U. after 11 cycles NFock= 11 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 -0.000012178 -0.000070682 0.000006671 2 9 0.000019772 0.000036097 0.000016701 3 9 0.000009779 0.000026972 0.000014620 4 8 -0.000061833 -0.000052773 0.000060794 5 7 -0.000009035 -0.000004400 -0.000027930 6 7 -0.000008296 0.000014452 0.000024371 7 7 0.000008892 -0.000031137 -0.000026246 8 7 0.000031099 0.000075967 0.000035101 9 7 -0.030909982 0.017548236 -0.028041314 10 6 0.000006039 0.000001962 -0.000007232 11 6 -0.000006932 0.000012458 0.000012164 12 6 0.000090499 0.000001173 -0.000018274 13 6 0.000022658 -0.000132678 -0.000138292 14 6 -0.000037837 0.000052634 0.000030282 15 6 0.000008423 0.000005445 -0.000016383 16 6 0.000067138 0.000019807 0.000017047 17 6 0.000011215 0.000045724 0.000037835 18 6 -0.000034386 -0.000022782 0.000025396 19 6 0.030244970 -0.017278599 0.027486978 20 6 0.000037822 0.000164654 -0.000094766 21 6 0.000041070 -0.000091261 0.000140490 22 6 -0.000371613 0.000210109 0.000186340 23 6 0.000745628 -0.000382513 0.000656808 24 6 0.000058968 -0.000091335 -0.000471105 25 6 0.000177262 0.000012303 0.000043162 26 6 0.000063739 0.000119363 0.000051244 27 6 -0.000021427 -0.000031969 -0.000011082 28 6 0.000015410 0.000013440 0.000003656 29 6 -0.000039352 -0.000066503 -0.000028741 30 6 -0.000020063 -0.000042077 -0.000019224 31 6 -0.000062063 -0.000102633 -0.000040458 32 1 -0.000005077 0.000004034 0.000010375 33 1 -0.000004078 0.000018613 0.000012911 34 1 0.000029202 0.000035608 0.000004862 35 1 -0.000039542 -0.000044290 0.000027919 36 1 -0.000024198 -0.000029783 -0.000016369 37 1 0.000005145 -0.000031293 0.000009280 38 1 0.000001273 0.000002784 -0.000014767 39 1 -0.000019739 -0.000010556 0.000001699 40 1 0.000001185 -0.000027054 0.000007222 41 1 0.000023178 0.000037800 0.000012623 42 1 0.000031018 0.000058491 0.000025151 43 1 0.000002792 0.000007381 0.000005115 44 1 -0.000014005 -0.000009946 0.000014261 45 1 -0.000031988 0.000016928 0.000003709 46 1 -0.000000513 0.000000731 0.000001236 47 1 -0.000009338 0.000008491 -0.000016107 48 1 -0.000010698 0.000002607 0.000002270 ------------------------------------------------------------------- Cartesian Forces: Max 0.030909982 RMS 0.005283867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045273419 RMS 0.002808775 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 165 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 173 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313158 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27879 0.00002 0.00000 0.00002 0.00002 3.27881 R2 3.24815 -0.00003 0.00000 -0.00003 -0.00003 3.24811 R3 2.56256 0.00000 0.00000 0.00000 0.00000 2.56257 R4 2.53653 -0.00001 0.00000 -0.00001 -0.00001 2.53653 R5 2.64979 0.00000 0.00000 -0.00001 -0.00001 2.64978 R6 1.83770 -0.00002 0.00000 -0.00002 -0.00002 1.83768 R7 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R8 2.54328 0.00000 0.00000 0.00000 0.00000 2.54328 R9 2.73156 -0.00001 0.00000 -0.00001 -0.00001 2.73155 R10 2.49396 0.00000 0.00000 0.00000 0.00000 2.49396 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49331 R13 2.46042 -0.00001 0.00000 -0.00002 -0.00002 2.46041 R14 2.60688 -0.00001 0.00000 -0.00002 -0.00002 2.60687 R15 2.22853 -0.04527 0.00000 -0.05000 -0.05000 2.17853 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93585 0.00001 0.00000 0.00002 0.00002 2.93586 R19 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R20 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R21 2.95621 -0.00001 0.00000 -0.00001 -0.00001 2.95621 R22 2.88416 -0.00001 0.00000 -0.00001 -0.00001 2.88415 R23 2.90144 0.00001 0.00000 0.00001 0.00001 2.90145 R24 2.84633 0.00000 0.00000 0.00000 0.00000 2.84633 R25 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R26 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78711 -0.00006 0.00000 -0.00006 -0.00006 2.78704 R32 2.71440 -0.00090 0.00000 -0.00100 -0.00100 2.71341 R33 2.64503 0.00013 0.00000 0.00014 0.00014 2.64517 R34 2.64410 0.00013 0.00000 0.00014 0.00014 2.64424 R35 2.61842 -0.00015 0.00000 -0.00016 -0.00016 2.61825 R36 2.04965 -0.00001 0.00000 -0.00001 -0.00001 2.04963 R37 2.64391 0.00032 0.00000 0.00036 0.00036 2.64427 R38 2.04840 -0.00001 0.00000 -0.00002 -0.00002 2.04838 R39 2.64274 0.00034 0.00000 0.00037 0.00037 2.64311 R40 2.61964 -0.00014 0.00000 -0.00016 -0.00016 2.61948 R41 2.04849 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R42 2.04763 -0.00001 0.00000 -0.00001 -0.00001 2.04762 R43 2.63335 0.00000 0.00000 0.00000 0.00000 2.63335 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63560 R45 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61771 0.00000 0.00000 0.00000 0.00000 2.61771 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61558 0.00000 0.00000 0.00000 0.00000 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56236 0.00001 0.00000 0.00001 0.00001 1.56237 A2 1.86543 0.00002 0.00000 0.00002 0.00002 1.86545 A3 1.91282 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3.13535 D122 0.00244 -0.00002 0.00000 -0.00002 -0.00002 0.00242 D123 -0.00698 -0.00001 0.00000 -0.00001 -0.00001 -0.00698 D124 -3.13994 0.00002 0.00000 0.00002 0.00002 -3.13992 Item Value Threshold Converged? Maximum Force 0.045273 0.000002 NO RMS Force 0.002809 0.000001 NO Maximum Displacement 0.033611 0.000006 NO RMS Displacement 0.003132 0.000004 NO Predicted change in Energy=-1.208764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995688 7.915594 6.659103 2 9 0 -2.018721 10.821796 2.853444 3 9 0 2.371938 9.491063 -0.031488 4 8 0 1.072664 8.386265 4.439263 5 7 0 1.128724 11.138744 5.101668 6 7 0 2.137725 10.866622 5.959275 7 7 0 2.747865 12.487078 4.503107 8 7 0 -0.512688 7.347418 6.475672 9 7 0 3.794520 4.347672 11.997419 10 6 0 3.080167 11.700041 5.560596 11 6 0 1.514093 12.099482 4.241566 12 6 0 -0.101492 10.380954 5.143143 13 6 0 -0.066398 9.162012 4.180545 14 6 0 -1.364499 8.307283 4.358270 15 6 0 -1.366451 7.093605 3.417856 16 6 0 -1.498132 7.845400 5.785675 17 6 0 -2.213699 7.227588 8.026403 18 6 0 -0.894414 7.000216 7.755025 19 6 0 3.006809 4.794550 11.284103 20 6 0 0.106921 6.432253 8.676925 21 6 0 -0.114923 6.404930 10.058728 22 6 0 0.829483 5.864617 10.916530 23 6 0 2.022666 5.349459 10.397946 24 6 0 2.259531 5.380176 9.019819 25 6 0 1.305326 5.917616 8.170044 26 6 0 0.049053 9.657664 2.741668 27 6 0 1.167401 9.334145 1.975832 28 6 0 1.284258 9.819356 0.683262 29 6 0 0.321883 10.630452 0.104613 30 6 0 -0.799320 10.960350 0.857749 31 6 0 -0.914763 10.472247 2.147776 32 1 0 4.040421 11.746429 6.053879 33 1 0 0.871453 12.478571 3.459912 34 1 0 0.935811 7.963289 5.304156 35 1 0 -2.221145 8.943123 4.122370 36 1 0 -2.762065 7.015703 8.931986 37 1 0 -1.023500 6.826226 10.475138 38 1 0 0.653300 5.849105 11.985960 39 1 0 3.186056 4.982992 8.621245 40 1 0 1.483951 5.939666 7.101540 41 1 0 1.942730 8.710083 2.399313 42 1 0 0.448853 10.991931 -0.908536 43 1 0 -1.584364 11.590235 0.456652 44 1 0 -0.935830 11.039116 4.897326 45 1 0 -0.215929 10.037714 6.171880 46 1 0 -0.481924 6.479382 3.597844 47 1 0 -2.258453 6.484627 3.582833 48 1 0 -1.358566 7.418167 2.374921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887077 0.000000 3 F 8.721097 5.419555 0.000000 4 O 4.658402 4.243029 4.785008 0.000000 5 N 5.461234 3.880899 5.532606 2.831618 0.000000 6 N 5.962403 5.188858 6.151119 3.097896 1.351897 7 N 7.650829 5.311769 5.447933 4.430241 2.190410 8 N 2.553774 5.240227 7.433668 2.781997 4.353881 9 N 9.345299 12.622217 13.159515 8.991356 10.038751 10 C 7.241876 5.839405 6.054137 4.033431 2.081778 11 C 6.609654 4.005014 5.079247 3.744586 1.345846 12 C 4.092982 3.018747 5.804014 2.419271 1.445475 13 C 4.034544 2.885766 4.878010 1.402205 2.486816 14 C 2.847460 3.002547 5.884919 2.439788 3.845254 15 C 3.719645 3.826674 5.623285 2.943386 5.042248 16 C 1.735072 4.210455 7.178095 2.952009 4.267828 17 C 1.718828 6.302052 9.543637 5.001029 5.918024 18 C 2.540534 6.316173 8.803588 4.096927 5.316089 19 C 8.195212 11.517798 12.267962 7.968260 9.055302 20 C 3.987241 7.596011 9.503846 4.765355 5.998134 21 C 4.705142 8.663099 10.840718 6.075726 6.966212 22 C 6.079813 9.884293 11.635695 6.955059 7.856118 23 C 6.763718 10.158681 11.227109 6.755043 7.897184 24 C 6.294334 9.270321 9.941740 5.605954 7.056326 25 C 4.977307 7.960309 9.009568 4.479631 6.058572 26 C 5.258474 2.375581 3.621319 2.355008 2.988124 27 C 6.424688 3.624181 2.346246 2.641200 3.609559 28 C 7.592952 4.077284 1.342272 4.025675 4.613815 29 C 7.831862 3.615399 2.349353 4.938545 5.087230 30 C 6.910158 2.342848 3.606443 4.791396 4.664765 31 C 5.587378 1.356051 4.063782 3.681317 3.653154 32 H 8.034203 6.914545 6.700911 4.765004 3.123134 33 H 6.783094 3.386121 4.833894 4.212669 2.134640 34 H 4.158706 4.786054 5.732858 0.972460 3.187747 35 H 2.844423 2.276085 6.217009 3.355546 4.123275 36 H 2.455683 7.210242 10.622112 6.063675 6.841714 37 H 4.431521 8.662868 11.358678 6.577190 7.218315 38 H 6.779446 10.736397 12.674251 7.972810 8.694814 39 H 7.117872 9.718481 9.790571 5.791172 7.383313 40 H 4.916015 7.358684 8.017545 3.639055 5.581763 41 H 6.570007 4.512057 2.589005 2.241264 3.723401 42 H 8.865544 4.502261 2.592311 5.981436 6.050316 43 H 7.346103 2.554168 4.505234 5.760764 5.398228 44 H 4.135609 2.323216 6.134412 3.358793 2.077033 45 H 3.530983 3.857054 6.743713 2.718404 2.041008 46 H 4.213433 4.666094 5.512422 2.600180 5.154156 47 H 3.471976 4.404602 6.598674 3.930145 5.953203 48 H 4.613222 3.499926 4.899425 3.333107 5.240653 6 7 8 9 10 6 N 0.000000 7 N 2.262427 0.000000 8 N 4.435781 6.398307 0.000000 9 N 9.038853 11.113512 7.618413 0.000000 10 C 1.319746 1.359462 5.717631 9.797976 0.000000 11 C 2.204402 1.319404 5.628604 11.200186 2.086140 12 C 2.432291 3.600589 3.338721 9.927765 3.469469 13 C 3.305713 4.368088 2.959651 9.959322 4.271652 14 C 4.623744 5.865425 2.475948 10.032478 5.719393 15 C 5.742274 6.869856 3.184897 10.381940 6.751518 16 C 4.730473 6.420175 1.301992 8.878741 5.989135 17 C 6.037423 8.043194 2.304900 7.756390 7.355818 18 C 5.231412 7.344850 1.379495 6.857113 6.534613 19 C 8.122755 10.257873 6.482669 1.152827 8.969377 20 C 5.583316 7.813850 2.463119 5.382337 6.804506 21 C 6.464258 8.720838 3.726230 4.824374 7.647222 22 C 7.162816 9.416432 4.870456 3.501556 8.234306 23 C 7.081958 9.285508 5.079773 2.588698 8.052836 24 C 6.283538 8.434881 4.245929 3.505476 7.251232 25 C 5.483890 7.660625 2.867125 4.828003 6.587543 26 C 4.022080 4.288570 4.426689 11.309000 4.615768 27 C 4.376966 4.338890 5.197917 11.497777 4.701773 28 C 5.446236 4.883657 6.549161 12.816041 5.527265 29 C 6.134340 5.355296 7.215623 13.891414 6.206440 30 C 5.887325 5.310561 6.685544 13.744932 6.141200 31 C 4.899055 4.798121 5.353214 12.518116 5.395765 32 H 2.098395 2.150386 6.345078 9.493564 1.080540 33 H 3.232437 2.146916 6.110597 12.146806 3.146014 34 H 3.209847 4.938612 1.962115 8.126788 4.315941 35 H 5.106253 6.115197 3.317097 10.923498 6.145974 36 H 6.904674 8.939253 3.347120 7.713889 8.212245 37 H 6.834556 9.051718 4.065501 5.627956 8.046545 38 H 7.981223 10.219735 5.828185 3.481623 9.022663 39 H 6.542337 8.571020 4.886174 3.488899 7.382244 40 H 5.099714 7.156671 2.521912 5.642944 6.172871 41 H 4.166775 4.397713 4.950014 10.704364 4.497479 42 H 7.073529 6.066860 8.290571 14.896421 7.019608 43 H 6.682546 5.995525 7.441679 14.648428 6.915211 44 H 3.256415 3.977639 4.037185 10.842646 4.123710 45 H 2.504391 4.191451 2.723610 9.077290 3.741824 46 H 5.629102 6.880657 3.006049 9.663593 6.617867 47 H 6.646483 7.870168 3.487209 10.583493 7.720943 48 H 6.079760 6.861910 4.187682 11.339079 6.941564 11 12 13 14 15 11 C 0.000000 12 C 2.525133 0.000000 13 C 3.336227 1.553592 0.000000 14 C 4.762425 2.551730 1.564358 0.000000 15 C 5.833938 3.922167 2.559324 1.535381 0.000000 16 C 5.436450 2.965212 2.521859 1.506214 2.487791 17 C 7.208105 4.766374 4.810772 3.916898 4.687695 18 C 6.644382 4.345116 4.258624 3.669789 4.363780 19 C 10.256099 8.864583 8.887062 8.911498 9.289181 20 C 7.332805 5.303140 5.262990 4.932707 5.501456 21 C 8.301867 6.322335 6.492834 6.138047 6.792774 22 C 9.159551 7.388911 7.553073 7.334232 7.909655 23 C 9.149999 7.578980 7.586556 7.529894 7.952975 24 C 8.278674 6.753578 6.567404 6.590265 6.889525 25 C 7.327482 5.573388 5.322014 5.231453 5.577152 26 C 3.218464 2.512547 1.526226 2.536742 3.005875 27 C 3.591773 3.568999 2.532320 3.625048 3.676936 28 C 4.232414 4.703853 3.806226 4.775768 4.683373 29 C 4.549044 5.062438 4.349747 5.131724 5.131992 30 C 4.254377 4.380328 3.848658 4.428526 4.671992 31 C 3.595997 3.105151 2.562925 3.126598 3.637629 32 H 3.129131 4.455268 5.201400 6.626914 7.604712 33 H 1.080592 2.860051 3.521142 4.817279 5.831625 34 H 4.309478 2.635721 1.924542 2.510868 3.100787 35 H 4.891709 2.757220 2.166618 1.092604 2.155820 36 H 8.132058 5.723538 5.869366 4.953812 5.688536 37 H 8.550089 6.474285 6.781877 6.302848 7.070667 38 H 9.989185 8.242057 8.509867 8.264128 8.890477 39 H 8.521823 7.214094 6.911040 7.066217 7.228779 40 H 6.791442 5.106269 4.617283 4.609209 4.798529 41 H 3.881450 3.807789 2.722796 3.864909 3.821140 42 H 5.374473 6.107290 5.432571 6.183431 6.099996 43 H 4.917859 5.062062 4.697645 5.103796 5.388497 44 H 2.748912 1.090745 2.189340 2.817313 4.235720 45 H 3.312095 1.090509 2.180512 2.757316 4.192390 46 H 5.998665 4.213661 2.776455 2.167581 1.091811 47 H 6.796516 4.718941 3.511517 2.173138 1.092584 48 H 5.800969 4.245161 2.823290 2.173530 1.092299 16 17 18 19 20 16 C 0.000000 17 C 2.431993 0.000000 18 C 2.226466 1.365964 0.000000 19 C 7.735301 6.617098 5.704287 0.000000 20 C 3.596180 2.537915 1.474840 4.229515 0.000000 21 C 4.716694 3.035123 2.503801 3.720225 1.399765 22 C 5.972183 4.412650 3.775781 2.453752 2.420772 23 C 6.316549 5.205610 4.268417 1.435874 2.793642 24 C 5.536880 4.940606 3.764518 2.455273 2.420366 25 C 4.154630 3.757686 2.486588 3.722054 1.399270 26 C 3.865755 6.241293 5.752035 10.265057 6.755287 27 C 4.882247 7.244227 6.564859 10.518329 7.379041 28 C 6.137819 8.536667 7.918585 11.857221 8.761121 29 C 6.583573 8.986847 8.554928 12.893703 9.547545 30 C 5.871602 8.205095 7.953875 12.696951 9.080994 31 C 4.524926 6.839101 6.595199 11.449342 7.745655 32 H 6.779788 7.963968 7.055000 8.760834 7.112894 33 H 5.700034 7.612085 7.181828 11.172372 8.022450 34 H 2.483915 4.227446 3.206866 7.077408 3.795616 35 H 2.119983 4.264339 4.327965 9.789411 5.698099 36 H 3.490730 1.079667 2.207623 6.614067 2.938801 37 H 4.822350 2.752085 2.728727 4.585359 2.160240 38 H 6.859839 5.079172 4.649869 2.672769 3.404160 39 H 6.178628 5.877874 4.633547 2.675529 3.403605 40 H 3.775730 4.023274 2.684852 4.596110 2.149580 41 H 4.904555 7.151073 6.297355 9.767454 6.925830 42 H 7.648782 10.054482 9.633039 13.914421 10.620200 43 H 6.513810 8.759560 8.649309 13.582853 9.850793 44 H 3.362316 5.094293 4.947815 9.763705 6.049454 45 H 2.568938 3.914991 3.491860 8.000727 4.402140 46 H 2.772236 4.813626 4.209938 8.607467 5.113319 47 H 2.698575 4.505476 4.419686 9.480976 5.616717 48 H 3.440240 5.718988 5.416239 10.262231 6.544841 21 22 23 24 25 21 C 0.000000 22 C 1.385520 0.000000 23 C 2.407982 1.399287 0.000000 24 C 2.787021 2.424301 1.398672 0.000000 25 C 2.412823 2.787907 2.408511 1.386169 0.000000 26 C 8.009153 9.045698 9.004131 7.911908 6.710697 27 C 8.692403 9.596244 9.356345 8.151341 7.075306 28 C 10.075484 10.980281 10.719157 9.495034 8.442507 29 C 10.822673 11.826597 11.693342 10.526194 9.393038 30 C 10.289717 11.392918 11.421956 10.349604 9.128437 31 C 8.931180 10.058016 10.145775 9.123064 7.870271 32 H 7.863671 8.279566 7.991463 7.245519 6.777460 33 H 9.022552 9.967312 10.014283 9.122858 8.088246 34 H 5.112581 5.992869 5.827526 4.714961 3.540429 35 H 6.791093 8.058793 8.384939 7.533661 6.162253 36 H 2.941080 4.261764 5.274378 5.281959 4.281358 37 H 1.084619 2.133791 3.386137 3.871344 3.400362 38 H 2.147867 1.083957 2.155597 3.405564 3.871828 39 H 3.871011 3.405735 2.155096 1.084004 2.148080 40 H 3.393793 3.871448 3.391881 2.143443 1.083556 41 H 8.259195 9.048701 8.676308 7.417529 6.442476 42 H 11.901231 12.894433 12.733849 11.547405 10.435652 43 H 11.011199 12.166282 12.279547 11.254696 10.001267 44 H 6.984959 8.131580 8.448771 7.696031 6.477904 45 H 5.321176 6.404634 6.697065 5.994274 4.825152 46 H 6.471728 7.460623 7.334241 6.174273 4.941140 47 H 6.821898 7.981408 8.127875 7.154915 5.836483 48 H 7.849471 8.953221 8.948811 7.835732 6.552208 26 27 28 29 30 26 C 0.000000 27 C 1.393511 0.000000 28 C 2.406016 1.385577 0.000000 29 C 2.823971 2.428328 1.385235 0.000000 30 C 2.442515 2.786153 2.381934 1.390375 0.000000 31 C 1.394702 2.379128 2.721536 2.393499 1.384104 32 H 5.591485 5.541103 6.336685 7.103992 7.144284 33 H 3.024853 3.489627 3.866732 3.869832 3.444957 34 H 3.197435 3.607023 4.991900 5.875875 5.635920 35 H 2.751492 4.030232 4.988296 5.045438 4.092499 36 H 7.293996 8.318891 9.605970 10.024952 9.198147 37 H 8.305057 9.128412 10.495972 11.127892 10.470694 38 H 10.016345 10.611902 11.996333 12.811617 12.331749 39 H 8.140195 8.195670 9.487825 10.612742 10.577519 40 H 5.906854 6.155937 7.502410 8.503579 8.330997 41 H 2.145024 1.081630 2.146836 3.403029 3.867682 42 H 3.906929 3.403549 2.146311 1.083171 2.163029 43 H 3.409425 3.869117 3.378809 2.163075 1.083479 44 H 2.743222 3.983169 4.916802 4.971815 4.042651 45 H 3.461360 4.473861 5.694135 6.119829 5.425090 46 H 3.334134 3.674352 4.771751 5.484537 5.261932 47 H 4.012518 4.736948 5.663808 5.995332 5.439416 48 H 2.670438 3.195426 3.951194 4.277496 3.893793 31 32 33 34 35 31 C 0.000000 32 H 6.437004 0.000000 33 H 2.989583 4.160175 0.000000 34 H 4.436465 4.951044 4.877823 0.000000 35 H 2.818488 7.127164 4.743670 3.510422 0.000000 36 H 7.834904 8.771379 8.543359 5.266247 5.209601 37 H 9.091218 8.330620 9.206153 5.645429 6.802446 38 H 10.982810 9.024445 10.802357 7.013993 8.925885 39 H 9.426262 7.284599 9.390445 4.994882 8.072195 40 H 7.130069 6.430523 7.509586 2.761539 5.623517 41 H 3.366565 5.193799 4.058818 3.163811 4.512327 42 H 3.386822 7.870441 4.633791 6.928733 6.052811 43 H 2.134986 7.936722 3.979917 6.557767 4.566200 44 H 2.807456 5.157614 2.721114 3.623433 2.577941 45 H 4.107384 4.588044 3.807224 2.526399 3.069123 46 H 4.270013 7.363796 6.151498 2.668980 3.061052 47 H 4.445897 8.571373 6.763046 3.918254 2.517279 48 H 3.094504 7.836941 5.635413 3.760550 2.474493 36 37 38 39 40 36 H 0.000000 37 H 2.332344 0.000000 38 H 4.727835 2.459472 0.000000 39 H 6.293538 4.955279 4.299571 0.000000 40 H 4.747320 4.295866 4.955376 2.474245 0.000000 41 H 8.226897 8.807178 10.087201 7.358634 5.476917 42 H 11.088564 12.211018 13.883749 11.593806 9.526705 43 H 9.702815 11.107674 13.072592 11.535733 9.246514 44 H 5.983433 6.990574 8.928062 8.217917 6.059562 45 H 4.820119 5.429904 7.218278 6.566818 4.532974 46 H 5.825784 6.907299 8.488020 6.397485 4.053621 47 H 5.398992 7.010398 8.915982 7.568565 5.165643 48 H 6.717656 8.128726 9.943925 8.099397 5.710236 41 42 43 44 45 41 H 0.000000 42 H 4.287233 0.000000 43 H 4.950717 2.521047 0.000000 44 H 4.466607 5.968886 4.521494 0.000000 45 H 4.544742 7.175288 6.078385 1.773571 0.000000 46 H 3.505917 6.444913 6.099449 4.762968 4.399789 47 H 4.899318 6.915033 6.024503 4.921442 4.847628 48 H 3.545165 5.178768 4.597487 4.433115 4.752320 46 47 48 46 H 0.000000 47 H 1.776600 0.000000 48 H 1.773516 1.772102 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325719 0.0732141 0.0655697 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.5761424535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.5336825489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000899 0.000371 -0.000553 Rot= 1.000000 -0.000007 0.000012 0.000025 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3246 382. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3064 1661. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98703747 A.U. after 11 cycles NFock= 11 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 -0.000018734 -0.000047524 -0.000031002 2 9 0.000021249 0.000037075 0.000012715 3 9 0.000014736 0.000024636 0.000009824 4 8 -0.000056396 -0.000043991 0.000044606 5 7 -0.000004344 -0.000000423 -0.000025461 6 7 -0.000008696 0.000017098 0.000019243 7 7 0.000013925 -0.000026439 -0.000023894 8 7 0.000017261 0.000087118 0.000029261 9 7 0.011197704 -0.006320048 0.010083341 10 6 0.000004165 0.000001512 -0.000008331 11 6 -0.000007684 0.000006367 0.000013841 12 6 0.000083471 -0.000002131 -0.000018404 13 6 0.000016059 -0.000129791 -0.000125825 14 6 -0.000037460 0.000044774 0.000029624 15 6 0.000009664 0.000010926 -0.000018981 16 6 0.000035826 0.000029885 0.000009675 17 6 0.000033221 0.000031863 0.000028813 18 6 -0.000063603 -0.000019589 0.000038879 19 6 -0.011021319 0.006116757 -0.009878863 20 6 0.000128331 0.000115699 -0.000012013 21 6 -0.000041265 -0.000026659 -0.000054155 22 6 0.000166954 -0.000025237 -0.000069283 23 6 -0.000242784 0.000178556 -0.000245666 24 6 -0.000072447 -0.000092919 0.000161374 25 6 -0.000009265 0.000096372 -0.000009974 26 6 0.000066122 0.000112730 0.000051072 27 6 -0.000020637 -0.000027734 -0.000011484 28 6 0.000009645 0.000015668 0.000007415 29 6 -0.000037376 -0.000065772 -0.000028992 30 6 -0.000020465 -0.000039752 -0.000017994 31 6 -0.000063285 -0.000101448 -0.000038865 32 1 -0.000004560 0.000004204 0.000009685 33 1 -0.000004565 0.000017357 0.000012788 34 1 0.000019492 0.000024368 0.000019850 35 1 -0.000038034 -0.000043447 0.000027954 36 1 -0.000016997 -0.000030322 -0.000019192 37 1 -0.000016305 -0.000016861 -0.000007884 38 1 -0.000002927 0.000003239 0.000004415 39 1 -0.000002682 -0.000016074 -0.000006163 40 1 -0.000017116 -0.000015786 -0.000007262 41 1 0.000021629 0.000036473 0.000013642 42 1 0.000030414 0.000057099 0.000024212 43 1 0.000002518 0.000007033 0.000004688 44 1 -0.000012987 -0.000009149 0.000014190 45 1 -0.000031396 0.000013474 0.000002016 46 1 -0.000000537 0.000000440 0.000001988 47 1 -0.000008796 0.000009134 -0.000013832 48 1 -0.000009725 0.000001236 -0.000001593 ------------------------------------------------------------------- Cartesian Forces: Max 0.011197704 RMS 0.001907399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016340203 RMS 0.001014283 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 166 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 173 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00333417 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27881 -0.00001 0.00000 -0.00002 -0.00002 3.27879 R2 3.24811 0.00001 0.00000 0.00004 0.00004 3.24816 R3 2.56257 0.00000 0.00000 -0.00001 -0.00001 2.56256 R4 2.53653 0.00000 0.00000 0.00000 0.00000 2.53653 R5 2.64978 -0.00001 0.00000 -0.00002 -0.00002 2.64976 R6 1.83768 0.00000 0.00000 0.00001 0.00001 1.83770 R7 2.55471 0.00000 0.00000 0.00000 0.00000 2.55472 R8 2.54328 0.00000 0.00000 0.00000 0.00000 2.54328 R9 2.73155 0.00000 0.00000 0.00000 0.00000 2.73155 R10 2.49396 0.00000 0.00000 0.00000 0.00000 2.49396 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49332 R13 2.46041 0.00000 0.00000 0.00001 0.00001 2.46042 R14 2.60687 0.00000 0.00000 0.00001 0.00001 2.60688 R15 2.17853 0.01634 0.00000 0.05000 0.05000 2.22853 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93586 0.00001 0.00000 0.00003 0.00003 2.93590 R19 2.06121 0.00000 0.00000 0.00000 0.00000 2.06121 R20 2.06076 0.00000 0.00000 0.00000 0.00000 2.06076 R21 2.95621 -0.00001 0.00000 -0.00004 -0.00004 2.95617 R22 2.88415 0.00000 0.00000 -0.00001 -0.00001 2.88414 R23 2.90145 0.00000 0.00000 0.00001 0.00001 2.90146 R24 2.84633 0.00000 0.00000 -0.00001 -0.00001 2.84633 R25 2.06472 0.00000 0.00000 -0.00001 -0.00001 2.06472 R26 2.06322 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58130 0.00000 0.00000 -0.00001 -0.00001 2.58129 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78704 0.00002 0.00000 0.00006 0.00006 2.78710 R32 2.71341 0.00033 0.00000 0.00100 0.00100 2.71440 R33 2.64517 -0.00005 0.00000 -0.00014 -0.00014 2.64503 R34 2.64424 -0.00005 0.00000 -0.00014 -0.00014 2.64410 R35 2.61825 0.00005 0.00000 0.00017 0.00017 2.61842 R36 2.04963 0.00000 0.00000 0.00001 0.00001 2.04965 R37 2.64427 -0.00012 0.00000 -0.00036 -0.00036 2.64390 R38 2.04838 0.00001 0.00000 0.00002 0.00002 2.04840 R39 2.64311 -0.00012 0.00000 -0.00036 -0.00036 2.64274 R40 2.61948 0.00005 0.00000 0.00016 0.00016 2.61964 R41 2.04847 0.00001 0.00000 0.00002 0.00002 2.04849 R42 2.04762 0.00000 0.00000 0.00001 0.00001 2.04763 R43 2.63335 0.00000 0.00000 0.00000 0.00000 2.63336 R44 2.63560 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00000 0.00000 0.00000 0.00000 2.61771 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61558 0.00000 0.00000 0.00000 0.00000 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56237 0.00000 0.00000 -0.00001 -0.00001 1.56236 A2 1.86545 0.00001 0.00000 0.00003 0.00003 1.86548 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10771 0.00000 0.00000 0.00000 0.00000 2.10770 A5 2.26045 0.00000 0.00000 0.00001 0.00001 2.26046 A6 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A7 1.78513 0.00000 0.00000 0.00000 0.00000 1.78513 A8 1.95877 0.00001 0.00000 0.00002 0.00002 1.95879 A9 2.01089 0.00000 0.00000 0.00000 0.00000 2.01089 A10 2.12212 0.00000 0.00000 -0.00001 -0.00001 2.12211 A11 2.15015 0.00000 0.00000 0.00001 0.00001 2.15016 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14412 0.00000 0.00000 0.00001 0.00001 2.14413 A14 2.20986 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95446 0.00001 0.00000 0.00002 0.00002 1.95448 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85604 0.00001 0.00000 0.00003 0.00003 1.85607 A18 1.92951 -0.00001 0.00000 -0.00003 -0.00003 1.92948 A19 1.91762 0.00001 0.00000 0.00003 0.00003 1.91765 A20 1.89891 -0.00001 0.00000 -0.00005 -0.00005 1.89886 A21 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A22 1.92926 0.00001 0.00000 0.00004 0.00004 1.92930 A23 1.86729 0.00001 0.00000 0.00004 0.00004 1.86733 A24 1.91723 -0.00003 0.00000 -0.00009 -0.00009 1.91714 A25 1.90820 -0.00002 0.00000 -0.00007 -0.00007 1.90813 A26 1.92550 0.00003 0.00000 0.00009 0.00009 1.92560 A27 1.94267 0.00000 0.00000 -0.00001 -0.00001 1.94266 A28 1.92712 0.00001 0.00000 0.00002 0.00002 1.92714 A29 1.88399 0.00002 0.00000 0.00005 0.00005 1.88404 A30 1.91552 -0.00001 0.00000 -0.00002 -0.00002 1.91550 A31 1.90369 -0.00002 0.00000 -0.00006 -0.00006 1.90363 A32 1.88968 0.00001 0.00000 0.00002 0.00002 1.88969 A33 1.92058 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92745 0.00000 0.00000 0.00000 0.00000 1.92746 A35 1.92829 0.00000 0.00000 -0.00001 -0.00001 1.92828 A36 1.89965 0.00000 0.00000 0.00001 0.00001 1.89967 A37 1.89517 0.00000 0.00000 0.00001 0.00001 1.89518 A38 1.89197 -0.00001 0.00000 -0.00003 -0.00003 1.89195 A39 1.98445 0.00000 0.00000 0.00000 0.00000 1.98445 A40 2.14269 0.00000 0.00000 0.00001 0.00001 2.14270 A41 2.15599 0.00000 0.00000 -0.00001 -0.00001 2.15599 A42 1.92623 0.00000 0.00000 0.00001 0.00001 1.92624 A43 2.11146 -0.00002 0.00000 -0.00005 -0.00005 2.11141 A44 2.24531 0.00001 0.00000 0.00003 0.00003 2.24534 A45 1.99283 -0.00001 0.00000 -0.00003 -0.00003 1.99280 A46 2.08146 0.00001 0.00000 0.00002 0.00002 2.08148 A47 2.20888 0.00000 0.00000 0.00001 0.00001 2.20889 A48 2.11411 0.00002 0.00000 0.00006 0.00006 2.11417 A49 2.09057 0.00001 0.00000 0.00004 0.00004 2.09061 A50 2.07848 -0.00003 0.00000 -0.00010 -0.00010 2.07838 A51 2.10686 -0.00001 0.00000 -0.00002 -0.00002 2.10684 A52 2.09923 -0.00001 0.00000 -0.00002 -0.00002 2.09921 A53 2.07690 0.00001 0.00000 0.00004 0.00004 2.07694 A54 2.08903 0.00003 0.00000 0.00011 0.00011 2.08914 A55 2.10089 -0.00002 0.00000 -0.00007 -0.00007 2.10082 A56 2.09320 -0.00001 0.00000 -0.00004 -0.00004 2.09316 A57 2.09209 0.00003 0.00000 0.00009 0.00009 2.09218 A58 2.09498 0.00000 0.00000 -0.00001 -0.00001 2.09497 A59 2.09611 -0.00003 0.00000 -0.00008 -0.00008 2.09603 A60 2.08975 0.00004 0.00000 0.00011 0.00011 2.08986 A61 2.09323 -0.00002 0.00000 -0.00005 -0.00005 2.09318 A62 2.10021 -0.00002 0.00000 -0.00006 -0.00006 2.10015 A63 2.10608 -0.00001 0.00000 -0.00002 -0.00002 2.10606 A64 2.08394 -0.00001 0.00000 -0.00002 -0.00002 2.08392 A65 2.09316 0.00001 0.00000 0.00004 0.00004 2.09320 A66 2.09836 -0.00001 0.00000 -0.00003 -0.00003 2.09833 A67 2.13987 0.00001 0.00000 0.00003 0.00003 2.13990 A68 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 A69 2.09332 0.00000 0.00000 0.00001 0.00001 2.09333 A70 2.08754 0.00000 0.00000 0.00000 0.00000 2.08754 A71 2.10230 0.00000 0.00000 -0.00001 -0.00001 2.10229 A72 2.07081 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 A74 2.13665 0.00000 0.00000 0.00000 0.00000 2.13665 A75 2.06337 0.00000 0.00000 0.00000 0.00000 2.06337 A76 2.09982 0.00000 0.00000 0.00001 0.00001 2.09982 A77 2.12000 0.00000 0.00000 0.00000 0.00000 2.11999 A78 2.08110 0.00000 0.00000 0.00001 0.00001 2.08111 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08244 0.00000 0.00000 -0.00001 -0.00001 2.08243 A81 2.08466 0.00000 0.00000 0.00001 0.00001 2.08468 A82 2.05106 0.00000 0.00000 -0.00001 -0.00001 2.05105 A83 2.14743 0.00000 0.00000 -0.00001 -0.00001 2.14743 A84 3.13934 0.00008 0.00000 0.00024 0.00024 3.13958 A85 3.14386 -0.00005 0.00000 -0.00014 -0.00014 3.14372 D1 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 D2 3.13153 -0.00007 0.00000 -0.00022 -0.00022 3.13131 D3 0.00886 -0.00003 0.00000 -0.00010 -0.00010 0.00876 D4 -3.11355 0.00007 0.00000 0.00022 0.00022 -3.11333 D5 1.21800 -0.00002 0.00000 -0.00008 -0.00008 1.21792 D6 -0.89951 0.00001 0.00000 0.00002 0.00002 -0.89949 D7 -2.99652 -0.00005 0.00000 -0.00014 -0.00014 -2.99666 D8 0.00656 -0.00001 0.00000 -0.00004 -0.00004 0.00652 D9 3.08336 -0.00001 0.00000 -0.00003 -0.00003 3.08334 D10 -0.00833 0.00002 0.00000 0.00006 0.00006 -0.00827 D11 3.13752 0.00001 0.00000 0.00004 0.00004 3.13756 D12 -3.07774 0.00002 0.00000 0.00005 0.00005 -3.07770 D13 0.06811 0.00001 0.00000 0.00003 0.00003 0.06814 D14 -1.60444 -0.00001 0.00000 -0.00004 -0.00004 -1.60449 D15 2.53625 -0.00001 0.00000 -0.00002 -0.00002 2.53623 D16 0.49038 0.00001 0.00000 0.00002 0.00002 0.49040 D17 1.45800 -0.00001 0.00000 -0.00003 -0.00003 1.45797 D18 -0.68449 0.00000 0.00000 0.00000 0.00000 -0.68449 D19 -2.73036 0.00001 0.00000 0.00003 0.00003 -2.73033 D20 -0.00293 0.00000 0.00000 0.00001 0.00001 -0.00293 D21 3.13205 0.00000 0.00000 -0.00001 -0.00001 3.13204 D22 -0.00183 0.00001 0.00000 0.00003 0.00003 -0.00180 D23 -3.13669 0.00002 0.00000 0.00005 0.00005 -3.13664 D24 0.00600 -0.00002 0.00000 -0.00005 -0.00005 0.00595 D25 -3.14005 -0.00001 0.00000 -0.00003 -0.00003 -3.14008 D26 -0.00888 0.00005 0.00000 0.00015 0.00015 -0.00873 D27 -3.14033 0.00011 0.00000 0.00034 0.00034 -3.13999 D28 0.01616 -0.00008 0.00000 -0.00023 -0.00023 0.01592 D29 -3.13080 -0.00017 0.00000 -0.00052 -0.00052 -3.13132 D30 0.92876 0.00001 0.00000 0.00004 0.00004 0.92880 D31 3.05348 0.00001 0.00000 0.00002 0.00002 3.05350 D32 -1.11444 0.00001 0.00000 0.00003 0.00003 -1.11441 D33 3.05739 0.00001 0.00000 0.00003 0.00003 3.05743 D34 -1.10107 0.00001 0.00000 0.00002 0.00002 -1.10105 D35 1.01419 0.00001 0.00000 0.00002 0.00002 1.01422 D36 -1.12970 -0.00001 0.00000 -0.00003 -0.00003 -1.12973 D37 0.99502 -0.00001 0.00000 -0.00004 -0.00004 0.99498 D38 3.11028 -0.00001 0.00000 -0.00003 -0.00003 3.11025 D39 -1.02784 -0.00006 0.00000 -0.00019 -0.00019 -1.02803 D40 1.10417 -0.00007 0.00000 -0.00021 -0.00021 1.10397 D41 -3.11647 -0.00005 0.00000 -0.00014 -0.00014 -3.11662 D42 3.13875 -0.00005 0.00000 -0.00015 -0.00015 3.13861 D43 -1.01242 -0.00005 0.00000 -0.00017 -0.00017 -1.01259 D44 1.05012 -0.00003 0.00000 -0.00011 -0.00011 1.05002 D45 1.03392 -0.00002 0.00000 -0.00006 -0.00006 1.03386 D46 -3.11726 -0.00002 0.00000 -0.00007 -0.00007 -3.11733 D47 -1.05472 0.00000 0.00000 -0.00001 -0.00001 -1.05473 D48 -0.02599 -0.00006 0.00000 -0.00017 -0.00017 -0.02615 D49 -3.13382 -0.00006 0.00000 -0.00019 -0.00019 -3.13401 D50 2.04754 -0.00006 0.00000 -0.00019 -0.00019 2.04735 D51 -1.06029 -0.00007 0.00000 -0.00021 -0.00021 -1.06050 D52 -2.12541 -0.00010 0.00000 -0.00029 -0.00029 -2.12570 D53 1.04995 -0.00010 0.00000 -0.00031 -0.00031 1.04964 D54 1.00300 0.00000 0.00000 0.00000 0.00000 1.00300 D55 3.10061 0.00001 0.00000 0.00002 0.00002 3.10063 D56 -1.08957 0.00000 0.00000 -0.00001 -0.00001 -1.08958 D57 -1.13571 0.00000 0.00000 -0.00001 -0.00001 -1.13571 D58 0.96190 0.00000 0.00000 0.00001 0.00001 0.96192 D59 3.05491 -0.00001 0.00000 -0.00002 -0.00002 3.05489 D60 3.07990 0.00001 0.00000 0.00002 0.00002 3.07992 D61 -1.10568 0.00001 0.00000 0.00004 0.00004 -1.10563 D62 0.98733 0.00000 0.00000 0.00001 0.00001 0.98734 D63 2.36567 0.00001 0.00000 0.00004 0.00004 2.36571 D64 -0.78697 -0.00005 0.00000 -0.00016 -0.00016 -0.78714 D65 -1.76961 0.00001 0.00000 0.00003 0.00003 -1.76958 D66 1.36093 -0.00006 0.00000 -0.00018 -0.00018 1.36076 D67 0.30661 -0.00001 0.00000 -0.00004 -0.00004 0.30657 D68 -2.84603 -0.00008 0.00000 -0.00025 -0.00025 -2.84628 D69 -0.01583 0.00007 0.00000 0.00021 0.00021 -0.01562 D70 3.13159 0.00017 0.00000 0.00052 0.00052 3.13211 D71 3.10471 -0.00005 0.00000 -0.00015 -0.00015 3.10456 D72 -0.03106 0.00005 0.00000 0.00017 0.00017 -0.03089 D73 2.83337 0.00009 0.00000 0.00027 0.00027 2.83364 D74 -0.30110 -0.00004 0.00000 -0.00011 -0.00011 -0.30121 D75 -0.31431 -0.00002 0.00000 -0.00006 -0.00006 -0.31437 D76 2.83440 -0.00014 0.00000 -0.00044 -0.00044 2.83396 D77 3.13724 -0.00013 0.00000 -0.00040 -0.00040 3.13684 D78 -0.02584 -0.00009 0.00000 -0.00027 -0.00027 -0.02612 D79 -0.01142 -0.00001 0.00000 -0.00002 -0.00002 -0.01144 D80 3.10868 0.00003 0.00000 0.00010 0.00010 3.10878 D81 3.14095 0.00017 0.00000 0.00052 0.00052 3.14147 D82 -0.00291 0.00008 0.00000 0.00024 0.00024 -0.00267 D83 0.00633 0.00005 0.00000 0.00015 0.00015 0.00648 D84 -3.13753 -0.00004 0.00000 -0.00013 -0.00013 -3.13766 D85 0.00840 -0.00004 0.00000 -0.00011 -0.00011 0.00829 D86 3.13827 0.00002 0.00000 0.00006 0.00006 3.13833 D87 -3.11197 -0.00008 0.00000 -0.00023 -0.00023 -3.11221 D88 0.01790 -0.00002 0.00000 -0.00006 -0.00006 0.01784 D89 3.13630 0.00008 0.00000 0.00023 0.00023 3.13654 D90 -0.00023 0.00004 0.00000 0.00012 0.00012 -0.00010 D91 0.00638 0.00002 0.00000 0.00006 0.00006 0.00644 D92 -3.13015 -0.00002 0.00000 -0.00005 -0.00005 -3.13020 D93 -3.14131 -0.00004 0.00000 -0.00011 -0.00011 -3.14142 D94 0.00194 -0.00002 0.00000 -0.00006 -0.00006 0.00188 D95 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D96 3.13846 0.00002 0.00000 0.00005 0.00005 3.13851 D97 0.00168 -0.00005 0.00000 -0.00014 -0.00014 0.00154 D98 -3.13763 0.00005 0.00000 0.00014 0.00014 -3.13749 D99 -3.14158 -0.00006 0.00000 -0.00019 -0.00019 3.14142 D100 0.00230 0.00003 0.00000 0.00009 0.00009 0.00240 D101 -3.10901 0.00002 0.00000 0.00007 0.00007 -3.10895 D102 0.02503 -0.00003 0.00000 -0.00010 -0.00010 0.02494 D103 0.00062 0.00003 0.00000 0.00009 0.00009 0.00071 D104 3.13467 -0.00002 0.00000 -0.00008 -0.00008 3.13459 D105 -0.02681 0.00003 0.00000 0.00008 0.00008 -0.02673 D106 3.10596 0.00000 0.00000 0.00001 0.00001 3.10597 D107 -3.13562 0.00002 0.00000 0.00007 0.00007 -3.13556 D108 -0.00285 0.00000 0.00000 -0.00001 -0.00001 -0.00286 D109 -3.14106 -0.00005 0.00000 -0.00016 -0.00016 -3.14122 D110 0.00203 -0.00003 0.00000 -0.00010 -0.00010 0.00193 D111 0.00814 0.00000 0.00000 0.00001 0.00001 0.00815 D112 -3.13195 0.00002 0.00000 0.00006 0.00006 -3.13189 D113 3.14061 0.00003 0.00000 0.00009 0.00009 3.14070 D114 -0.00011 -0.00001 0.00000 -0.00004 -0.00004 -0.00015 D115 -0.00248 0.00001 0.00000 0.00003 0.00003 -0.00245 D116 3.13998 -0.00003 0.00000 -0.00009 -0.00009 3.13989 D117 0.00028 0.00001 0.00000 0.00004 0.00004 0.00033 D118 -3.14055 -0.00002 0.00000 -0.00007 -0.00007 -3.14062 D119 3.14100 0.00006 0.00000 0.00017 0.00017 3.14117 D120 0.00016 0.00002 0.00000 0.00006 0.00006 0.00022 D121 3.13535 -0.00004 0.00000 -0.00013 -0.00013 3.13522 D122 0.00242 -0.00002 0.00000 -0.00006 -0.00006 0.00236 D123 -0.00698 -0.00001 0.00000 -0.00002 -0.00002 -0.00700 D124 -3.13992 0.00002 0.00000 0.00005 0.00005 -3.13986 Item Value Threshold Converged? Maximum Force 0.016340 0.000002 NO RMS Force 0.001014 0.000001 NO Maximum Displacement 0.031285 0.000006 NO RMS Displacement 0.003334 0.000004 NO Predicted change in Energy=-9.331179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995877 7.916680 6.659019 2 9 0 -2.019135 10.821413 2.852041 3 9 0 2.372823 9.491258 -0.031190 4 8 0 1.072525 8.387178 4.439442 5 7 0 1.128036 11.139974 5.100772 6 7 0 2.136931 10.868399 5.958679 7 7 0 2.747061 12.488319 4.501910 8 7 0 -0.512863 7.348520 6.475810 9 7 0 3.811075 4.333603 12.013239 10 6 0 3.079307 11.701800 5.559799 11 6 0 1.513383 12.100432 4.240349 12 6 0 -0.102046 10.381974 5.142346 13 6 0 -0.066597 9.162646 4.180218 14 6 0 -1.364622 8.307886 4.358162 15 6 0 -1.366435 7.093915 3.418116 16 6 0 -1.498281 7.846403 5.785691 17 6 0 -2.213947 7.228799 8.026445 18 6 0 -0.894676 7.001282 7.755134 19 6 0 3.005455 4.791682 11.283956 20 6 0 0.106479 6.432794 8.676957 21 6 0 -0.115399 6.405046 10.058669 22 6 0 0.828736 5.863770 10.916304 23 6 0 2.021431 5.348018 10.397708 24 6 0 2.258328 5.379155 9.019791 25 6 0 1.304572 5.917655 8.170049 26 6 0 0.049025 9.657859 2.741211 27 6 0 1.167677 9.334438 1.975776 28 6 0 1.284759 9.819301 0.683095 29 6 0 0.322257 10.629854 0.103900 30 6 0 -0.799287 10.959584 0.856601 31 6 0 -0.914911 10.471904 2.146774 32 1 0 4.039457 11.748563 6.053248 33 1 0 0.870812 12.479112 3.458439 34 1 0 0.935634 7.964560 5.304512 35 1 0 -2.221337 8.943532 4.122004 36 1 0 -2.762444 7.016830 8.931926 37 1 0 -1.023793 6.826629 10.475206 38 1 0 0.652450 5.847902 11.985721 39 1 0 3.184580 4.981415 8.621116 40 1 0 1.483258 5.939886 7.101553 41 1 0 1.943142 8.710848 2.399703 42 1 0 0.449443 10.991151 -0.909287 43 1 0 -1.584416 11.589101 0.455095 44 1 0 -0.936469 11.039879 4.896117 45 1 0 -0.216642 10.039149 6.171204 46 1 0 -0.481865 6.479819 3.598323 47 1 0 -2.258403 6.484922 3.583225 48 1 0 -1.358550 7.418167 2.375081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887185 0.000000 3 F 8.721303 5.419559 0.000000 4 O 4.658303 4.243077 4.785009 0.000000 5 N 5.461174 3.881103 5.532160 2.831665 0.000000 6 N 5.962285 5.189055 6.150666 3.097982 1.351897 7 N 7.650774 5.311993 5.447148 4.430274 2.190414 8 N 2.553767 5.240376 7.433677 2.781918 4.354125 9 N 9.372338 12.649529 13.180980 9.016293 10.065167 10 C 7.241773 5.839619 6.053493 4.033496 2.081781 11 C 6.609627 4.005243 5.078628 3.744629 1.345845 12 C 4.092949 3.018912 5.803776 2.419277 1.445474 13 C 4.034547 2.885821 4.877982 1.402194 2.486844 14 C 2.847451 3.002433 5.885174 2.439791 3.845196 15 C 3.719607 3.826316 5.623790 2.943496 5.042253 16 C 1.735061 4.210496 7.178237 2.951927 4.267818 17 C 1.718851 6.302324 9.543723 5.000933 5.918252 18 C 2.540564 6.316496 8.803599 4.096877 5.316556 19 C 8.195830 11.519607 12.268608 7.969390 9.058547 20 C 3.987305 7.596569 9.503807 4.765438 5.999185 21 C 4.705296 8.663948 10.840720 6.075832 6.967526 22 C 6.080015 9.885390 11.635742 6.955341 7.858011 23 C 6.763815 10.159789 11.227280 6.755579 7.899521 24 C 6.294358 9.271246 9.941970 5.606597 7.058563 25 C 4.977266 7.960846 9.009557 4.479936 6.060053 26 C 5.258550 2.375590 3.621325 2.355031 2.988053 27 C 6.424795 3.624184 2.346248 2.641212 3.609311 28 C 7.593120 4.077287 1.342274 4.025687 4.613524 29 C 7.832044 3.615396 2.349355 4.938565 5.087065 30 C 6.910306 2.342840 3.606444 4.791419 4.664772 31 C 5.587481 1.356049 4.063790 3.681346 3.653225 32 H 8.034066 6.914758 6.700259 4.765077 3.123134 33 H 6.783124 3.386366 4.833303 4.212716 2.134645 34 H 4.158577 4.786114 5.732890 0.972467 3.187756 35 H 2.844430 2.275989 6.217341 3.355567 4.123184 36 H 2.455672 7.210573 10.622203 6.063601 6.842068 37 H 4.431773 8.663812 11.358767 6.577258 7.219408 38 H 6.779668 10.737658 12.674379 7.973125 8.696823 39 H 7.117841 9.719385 9.790813 5.791925 7.385800 40 H 4.915913 7.358969 8.017456 3.639338 5.583031 41 H 6.570113 4.512065 2.588997 2.241265 3.723013 42 H 8.865769 4.502252 2.592320 5.981455 6.050078 43 H 7.346263 2.554149 4.505237 5.760787 5.398280 44 H 4.135621 2.323390 6.134165 3.358784 2.077037 45 H 3.530862 3.857170 6.743531 2.718449 2.041029 46 H 4.213394 4.665787 5.512836 2.600313 5.154239 47 H 3.471931 4.404206 6.599265 3.930238 5.953186 48 H 4.613186 3.499420 4.900100 3.333271 5.240644 6 7 8 9 10 6 N 0.000000 7 N 2.262427 0.000000 8 N 4.436032 6.398510 0.000000 9 N 9.064437 11.137845 7.645213 0.000000 10 C 1.319748 1.359459 5.717851 9.822052 0.000000 11 C 2.204399 1.319406 5.628821 11.225900 2.086138 12 C 2.432288 3.600592 3.338973 9.955124 3.469469 13 C 3.305760 4.368095 2.959721 9.985601 4.271681 14 C 4.623716 5.865375 2.475947 10.058975 5.719361 15 C 5.742366 6.869866 3.184793 10.406829 6.751595 16 C 4.730449 6.420157 1.301999 8.905694 5.989109 17 C 6.037589 8.043413 2.304883 7.783160 7.355992 18 C 5.231871 7.345290 1.379501 6.884190 6.535052 19 C 8.126463 10.261634 6.483382 1.179286 8.973358 20 C 5.584475 7.814927 2.463166 5.409382 6.805645 21 C 6.465634 8.722240 3.726258 4.850610 7.648633 22 C 7.164896 9.418550 4.870560 3.526900 8.236493 23 C 7.084696 9.288211 5.079954 2.615685 8.055744 24 C 6.286251 8.437436 4.246144 3.530571 7.254061 25 C 5.485695 7.662222 2.867209 4.854059 6.589342 26 C 4.022047 4.288469 4.426737 11.334515 4.615707 27 C 4.376757 4.338521 5.197922 11.521570 4.701484 28 C 5.445970 4.883168 6.549179 12.839288 5.526884 29 C 6.134198 5.355003 7.215665 13.915710 6.206225 30 C 5.887349 5.310545 6.685606 13.770607 6.141209 31 C 4.899139 4.798191 5.353291 12.544354 5.395847 32 H 2.098390 2.150390 6.345279 9.516054 1.080540 33 H 3.232437 2.146911 6.110815 12.172882 3.146010 34 H 3.209880 4.938607 1.962037 8.152241 4.315956 35 H 5.106171 6.115131 3.317130 10.950481 6.145903 36 H 6.904973 8.939624 3.347109 7.739855 8.212566 37 H 6.835576 9.052864 4.065536 5.653024 8.047605 38 H 7.983377 10.222034 5.828287 3.502966 9.024978 39 H 6.545435 8.573966 4.886370 3.509795 7.385548 40 H 5.101342 7.158025 2.521965 5.667763 6.174467 41 H 4.166400 4.397141 4.950005 10.727046 4.496985 42 H 7.073305 6.066434 8.290625 14.920295 7.019280 43 H 6.682610 5.995582 7.441759 14.674614 6.915274 44 H 3.256413 3.977659 4.037451 10.870453 4.123720 45 H 2.504421 4.191481 2.723971 9.105226 3.741858 46 H 5.629299 6.880734 3.005917 9.687435 6.618038 47 H 6.646548 7.870160 3.487084 10.608104 7.720998 48 H 6.079857 6.861915 4.187603 11.363699 6.941651 11 12 13 14 15 11 C 0.000000 12 C 2.525135 0.000000 13 C 3.336246 1.553610 0.000000 14 C 4.762373 2.551643 1.564336 0.000000 15 C 5.833921 3.922114 2.559303 1.535388 0.000000 16 C 5.436448 2.965213 2.521856 1.506211 2.487777 17 C 7.208351 4.766620 4.810856 3.916897 4.687555 18 C 6.644831 4.345572 4.258783 3.669807 4.363584 19 C 10.259459 8.867204 8.888527 8.912232 9.288980 20 C 7.333825 5.304053 5.263336 4.932758 5.501088 21 C 8.303204 6.323478 6.493299 6.138171 6.792392 22 C 9.161500 7.390475 7.553745 7.334423 7.909164 23 C 9.152391 7.580811 7.587386 7.530092 7.952390 24 C 8.280916 6.755305 6.568223 6.590449 6.888983 25 C 7.328907 5.574559 5.322483 5.231471 5.576624 26 C 3.218373 2.512492 1.526220 2.536800 3.005917 27 C 3.591451 3.568850 2.532294 3.625205 3.677229 28 C 4.232006 4.703694 3.806209 4.775951 4.683684 29 C 4.548801 5.062353 4.349745 5.131846 5.132112 30 C 4.254377 4.380340 3.848668 4.428547 4.671874 31 C 3.596077 3.105203 2.562945 3.126572 3.637444 32 H 3.129132 4.455262 5.201431 6.626888 7.604824 33 H 1.080592 2.860066 3.521171 4.817238 5.831573 34 H 4.309487 2.635711 1.924556 2.510902 3.100973 35 H 4.891641 2.757101 2.166634 1.092601 2.155783 36 H 8.132441 5.723882 5.869484 4.953792 5.688311 37 H 8.551240 6.475299 6.782335 6.303056 7.070458 38 H 9.991303 8.243717 8.510607 8.264367 8.890012 39 H 8.524342 7.215940 6.911904 7.066359 7.228112 40 H 6.792623 5.107233 4.617623 4.609126 4.797942 41 H 3.880972 3.807564 2.722757 3.865131 3.821641 42 H 5.374126 6.107168 5.432568 6.183588 6.100186 43 H 4.917923 5.062104 4.697659 5.103784 5.388293 44 H 2.748923 1.090747 2.189335 2.817179 4.235563 45 H 3.312110 1.090510 2.180550 2.757219 4.192366 46 H 5.998708 4.213678 2.776439 2.167589 1.091812 47 H 6.796479 4.718871 3.511498 2.173147 1.092584 48 H 5.800933 4.245080 2.823273 2.173533 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.431994 0.000000 18 C 2.226494 1.365961 0.000000 19 C 7.736011 6.617633 5.704905 0.000000 20 C 3.596243 2.537945 1.474872 4.230101 0.000000 21 C 4.716802 3.035194 2.503806 3.720752 1.399689 22 C 5.972356 4.412766 3.775855 2.454108 2.420768 23 C 6.316724 5.205636 4.268508 1.436401 2.793701 24 C 5.537041 4.940562 3.764583 2.455558 2.420360 25 C 4.154662 3.757618 2.486583 3.722530 1.399197 26 C 3.865797 6.241400 5.752164 10.266384 6.755548 27 C 4.882318 7.244287 6.564898 10.519328 7.379126 28 C 6.137924 8.536769 7.918642 11.858161 8.761199 29 C 6.583670 8.987004 8.555048 12.894862 9.547732 30 C 5.871662 8.205284 7.954055 12.698378 9.081311 31 C 4.524963 6.839281 6.595402 11.450864 7.746027 32 H 6.779748 7.964097 7.055406 8.765139 7.114040 33 H 5.700061 7.612371 7.182280 11.175508 8.023409 34 H 2.483835 4.227307 3.206787 7.078493 3.795680 35 H 2.119989 4.264390 4.328047 9.790340 5.698257 36 H 3.490716 1.079665 2.207632 6.614528 2.938848 37 H 4.822513 2.752205 2.728730 4.585840 2.160167 38 H 6.860031 5.079269 4.649920 2.672958 3.404130 39 H 6.178752 5.877794 4.633586 2.675594 3.403576 40 H 3.775696 4.023188 2.684828 4.596514 2.149506 41 H 4.904648 7.151090 6.297338 9.768230 6.925805 42 H 7.648908 10.054663 9.633166 13.915523 10.620373 43 H 6.513867 8.759789 8.649531 13.584405 9.851175 44 H 3.362331 5.094629 4.948332 9.766433 6.050432 45 H 2.568922 3.915254 3.492449 8.003627 4.403294 46 H 2.772225 4.813455 4.209681 8.606983 5.112816 47 H 2.698568 4.505279 4.419412 9.480322 5.616181 48 H 3.440228 5.718871 5.416082 10.262115 6.544533 21 22 23 24 25 21 C 0.000000 22 C 1.385608 0.000000 23 C 2.407965 1.399094 0.000000 24 C 2.786808 2.423911 1.398479 0.000000 25 C 2.412624 2.787695 2.408493 1.386252 0.000000 26 C 8.009558 9.046282 9.004835 7.912579 6.711021 27 C 8.692571 9.596534 9.356782 8.151806 7.075462 28 C 10.075662 10.980562 10.719550 9.495432 8.442613 29 C 10.823030 11.827095 11.693907 10.526696 9.393217 30 C 10.290266 11.393656 11.422733 10.350259 9.128734 31 C 8.931777 10.058820 10.146636 9.123810 7.870650 32 H 7.865075 8.281838 7.994606 7.248597 6.779375 33 H 9.023853 9.969166 10.016480 9.124868 8.089507 34 H 5.112608 5.993076 5.828026 4.715627 3.540796 35 H 6.791383 8.059181 8.385300 7.533956 6.162356 36 H 2.941204 4.261910 5.274363 5.281841 4.281269 37 H 1.084627 2.133900 3.386102 3.871141 3.400186 38 H 2.147913 1.083965 2.155407 3.405188 3.871625 39 H 3.870808 3.405355 2.154900 1.084013 2.148124 40 H 3.393614 3.871243 3.391839 2.143546 1.083562 41 H 8.259181 9.048771 8.676568 7.417890 6.442561 42 H 11.901574 12.894903 12.734372 11.547864 10.435801 43 H 11.011861 12.167154 12.280423 11.255405 10.001604 44 H 6.986257 8.133309 8.450678 7.697741 6.479049 45 H 5.322531 6.406448 6.699180 5.996288 4.826612 46 H 6.471164 7.459896 7.333424 6.173527 4.940452 47 H 6.821307 7.980621 8.126912 7.154008 5.835712 48 H 7.849164 8.952814 8.948314 7.835276 6.551749 26 27 28 29 30 26 C 0.000000 27 C 1.393512 0.000000 28 C 2.406022 1.385577 0.000000 29 C 2.823976 2.428325 1.385234 0.000000 30 C 2.442514 2.786144 2.381931 1.390375 0.000000 31 C 1.394703 2.379127 2.721543 2.393506 1.384105 32 H 5.591439 5.540838 6.336320 7.103790 7.144303 33 H 3.024768 3.489325 3.866326 3.869574 3.444961 34 H 3.197476 3.607062 4.991938 5.875916 5.635959 35 H 2.751617 4.030449 4.988564 5.045663 4.092621 36 H 7.294131 8.318965 9.606087 10.025137 9.198378 37 H 8.305509 9.128634 10.496234 11.128359 10.471355 38 H 10.017029 10.612276 11.996715 12.812251 12.332645 39 H 8.140891 8.196172 9.488236 10.613233 10.578156 40 H 5.907024 6.155986 7.502391 8.503581 8.331075 41 H 2.145026 1.081630 2.146830 3.403023 3.867673 42 H 3.906935 3.403549 2.146315 1.083171 2.163027 43 H 3.409421 3.869108 3.378807 2.163075 1.083479 44 H 2.743136 3.983007 4.916626 4.971705 4.042641 45 H 3.461332 4.473765 5.694021 6.119766 5.425097 46 H 3.334129 3.674574 4.771965 5.484560 5.261757 47 H 4.012572 4.737263 5.664171 5.995496 5.439310 48 H 2.670493 3.195835 3.951625 4.277652 3.893608 31 32 33 34 35 31 C 0.000000 32 H 6.437093 0.000000 33 H 2.989674 4.160174 0.000000 34 H 4.436508 4.951061 4.877845 0.000000 35 H 2.818547 7.127092 4.743630 3.510438 0.000000 36 H 7.835126 8.771656 8.543777 5.266128 5.209637 37 H 9.091901 8.331606 9.207340 5.645380 6.802835 38 H 10.983756 9.026841 10.804405 7.014199 8.926344 39 H 9.427004 7.288281 9.392668 4.995675 8.072442 40 H 7.130235 6.432249 7.510583 2.761984 5.623489 41 H 3.366565 5.193326 4.058402 3.163848 4.512577 42 H 3.386826 7.870119 4.633424 6.928776 6.053074 43 H 2.134981 7.936794 3.979993 6.557805 4.566282 44 H 2.807480 5.157618 2.721134 3.623416 2.577752 45 H 4.107420 4.588070 3.807239 2.526424 3.068941 46 H 4.269809 7.364012 6.151488 2.669239 3.061027 47 H 4.445716 8.571462 6.762977 3.918421 2.517225 48 H 3.094228 7.837073 5.635324 3.760770 2.474446 36 37 38 39 40 36 H 0.000000 37 H 2.332552 0.000000 38 H 4.727956 2.459544 0.000000 39 H 6.293379 4.955086 4.299192 0.000000 40 H 4.747216 4.295713 4.955179 2.474314 0.000000 41 H 8.226918 8.807198 10.087323 7.359063 5.476963 42 H 11.088774 12.211484 13.884360 11.594243 9.526679 43 H 9.703097 11.108468 13.073649 11.536409 9.246603 44 H 5.983884 6.991805 8.929938 8.219711 6.060443 45 H 4.820488 5.431041 7.220144 6.568946 4.534222 46 H 5.825525 6.906916 8.487311 6.396599 4.052883 47 H 5.398665 7.010023 8.915201 7.567492 5.164855 48 H 6.717456 8.128592 9.943554 8.098811 5.709705 41 42 43 44 45 41 H 0.000000 42 H 4.287229 0.000000 43 H 4.950708 2.521044 0.000000 44 H 4.466388 5.968738 4.521521 0.000000 45 H 4.544587 7.175189 6.078410 1.773544 0.000000 46 H 3.506400 6.444997 6.099202 4.762885 4.399874 47 H 4.899842 6.915287 6.024293 4.921263 4.847572 48 H 3.545814 5.179007 4.597178 4.432896 4.752268 46 47 48 46 H 0.000000 47 H 1.776609 0.000000 48 H 1.773526 1.772088 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324369 0.0731459 0.0655128 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6538661862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.6114170211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000364 0.000092 -0.000087 Rot= 1.000000 -0.000013 -0.000023 0.000008 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3296 3029. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2802 2683. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98627125 A.U. after 11 cycles NFock= 11 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 -0.000009481 -0.000062246 0.000010091 2 9 0.000018432 0.000033618 0.000016238 3 9 0.000007650 0.000023223 0.000012786 4 8 -0.000057514 -0.000053745 0.000049669 5 7 -0.000009820 0.000000079 -0.000018842 6 7 -0.000005619 0.000011645 0.000018964 7 7 0.000005561 -0.000024721 -0.000019193 8 7 0.000026563 0.000058611 0.000030156 9 7 -0.030912974 0.017592087 -0.028011056 10 6 0.000004709 -0.000001713 -0.000005393 11 6 -0.000001911 0.000007589 0.000005314 12 6 0.000082563 0.000002672 -0.000023128 13 6 0.000014226 -0.000094775 -0.000102869 14 6 -0.000038993 0.000039323 0.000015615 15 6 0.000007363 0.000005737 -0.000015857 16 6 0.000066828 0.000019008 0.000015307 17 6 -0.000000028 0.000030558 0.000025674 18 6 -0.000026461 -0.000007658 0.000030944 19 6 0.030256375 -0.017311941 0.027453953 20 6 0.000030747 0.000156228 -0.000091923 21 6 0.000043338 -0.000087136 0.000140252 22 6 -0.000378064 0.000202293 0.000187528 23 6 0.000741592 -0.000389213 0.000658666 24 6 0.000060978 -0.000081543 -0.000472406 25 6 0.000169148 -0.000001719 0.000042142 26 6 0.000061405 0.000094130 0.000040557 27 6 -0.000014734 -0.000022121 -0.000007866 28 6 0.000016120 0.000015820 0.000004727 29 6 -0.000037509 -0.000062053 -0.000026779 30 6 -0.000017354 -0.000035455 -0.000016019 31 6 -0.000059962 -0.000098894 -0.000039256 32 1 -0.000003957 0.000004377 0.000008103 33 1 -0.000004786 0.000015663 0.000012005 34 1 0.000025636 0.000030281 0.000001519 35 1 -0.000035728 -0.000037949 0.000030845 36 1 -0.000018257 -0.000026815 -0.000012112 37 1 0.000007743 -0.000026312 0.000009946 38 1 0.000003650 0.000003882 -0.000014401 39 1 -0.000018456 -0.000009040 0.000003169 40 1 0.000004630 -0.000021538 0.000007961 41 1 0.000020520 0.000033946 0.000011519 42 1 0.000028612 0.000053145 0.000022900 43 1 0.000002207 0.000005948 0.000004013 44 1 -0.000012014 -0.000008089 0.000013029 45 1 -0.000026135 0.000014104 0.000003482 46 1 -0.000000712 0.000000565 0.000000951 47 1 -0.000007906 0.000007086 -0.000013625 48 1 -0.000008222 0.000003062 0.000002698 ------------------------------------------------------------------- Cartesian Forces: Max 0.030912974 RMS 0.005283873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045273753 RMS 0.002808751 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 167 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 173 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312800 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27879 0.00002 0.00000 0.00002 0.00002 3.27881 R2 3.24816 -0.00003 0.00000 -0.00003 -0.00003 3.24812 R3 2.56256 0.00000 0.00000 0.00000 0.00000 2.56256 R4 2.53653 -0.00001 0.00000 -0.00001 -0.00001 2.53652 R5 2.64976 0.00000 0.00000 0.00000 0.00000 2.64976 R6 1.83770 -0.00002 0.00000 -0.00002 -0.00002 1.83768 R7 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R8 2.54328 0.00000 0.00000 0.00000 0.00000 2.54328 R9 2.73155 -0.00001 0.00000 -0.00001 -0.00001 2.73154 R10 2.49396 0.00000 0.00000 0.00000 0.00000 2.49396 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49332 0.00000 0.00000 0.00000 0.00000 2.49331 R13 2.46042 -0.00001 0.00000 -0.00001 -0.00001 2.46041 R14 2.60688 -0.00001 0.00000 -0.00001 -0.00001 2.60686 R15 2.22853 -0.04527 0.00000 -0.05000 -0.05000 2.17853 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93590 0.00001 0.00000 0.00001 0.00001 2.93591 R19 2.06121 0.00000 0.00000 0.00000 0.00000 2.06122 R20 2.06076 0.00000 0.00000 0.00000 0.00000 2.06077 R21 2.95617 0.00000 0.00000 0.00000 0.00000 2.95617 R22 2.88414 -0.00001 0.00000 -0.00001 -0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90147 R24 2.84633 0.00000 0.00000 0.00000 0.00000 2.84633 R25 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06322 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04028 R31 2.78710 -0.00006 0.00000 -0.00006 -0.00006 2.78704 R32 2.71440 -0.00090 0.00000 -0.00100 -0.00100 2.71341 R33 2.64503 0.00013 0.00000 0.00014 0.00014 2.64517 R34 2.64410 0.00013 0.00000 0.00014 0.00014 2.64424 R35 2.61842 -0.00015 0.00000 -0.00017 -0.00017 2.61825 R36 2.04965 -0.00001 0.00000 -0.00001 -0.00001 2.04963 R37 2.64390 0.00033 0.00000 0.00036 0.00036 2.64426 R38 2.04840 -0.00001 0.00000 -0.00002 -0.00002 2.04838 R39 2.64274 0.00034 0.00000 0.00037 0.00037 2.64311 R40 2.61964 -0.00014 0.00000 -0.00016 -0.00016 2.61948 R41 2.04849 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R42 2.04763 -0.00001 0.00000 -0.00001 -0.00001 2.04763 R43 2.63336 0.00000 0.00000 0.00000 0.00000 2.63336 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63560 R45 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00000 0.00000 0.00000 0.00000 2.61771 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61558 0.00000 0.00000 0.00000 0.00000 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56236 0.00001 0.00000 0.00001 0.00001 1.56237 A2 1.86548 0.00002 0.00000 0.00002 0.00002 1.86550 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10770 -0.00001 0.00000 -0.00001 -0.00001 2.10770 A5 2.26046 0.00000 0.00000 0.00000 0.00000 2.26047 A6 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A7 1.78513 0.00000 0.00000 0.00000 0.00000 1.78513 A8 1.95879 -0.00002 0.00000 -0.00002 -0.00002 1.95877 A9 2.01089 0.00000 0.00000 0.00000 0.00000 2.01089 A10 2.12211 0.00000 0.00000 0.00000 0.00000 2.12211 A11 2.15016 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14413 0.00000 0.00000 0.00000 0.00000 2.14413 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20984 A15 1.95448 0.00000 0.00000 0.00000 0.00000 1.95448 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90521 A17 1.85607 0.00001 0.00000 0.00001 0.00001 1.85607 A18 1.92948 -0.00001 0.00000 -0.00001 -0.00001 1.92947 A19 1.91765 0.00001 0.00000 0.00001 0.00001 1.91766 A20 1.89886 -0.00001 0.00000 -0.00001 -0.00001 1.89884 A21 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A22 1.92930 0.00001 0.00000 0.00002 0.00002 1.92932 A23 1.86733 0.00001 0.00000 0.00001 0.00001 1.86734 A24 1.91714 -0.00002 0.00000 -0.00003 -0.00003 1.91711 A25 1.90813 -0.00002 0.00000 -0.00002 -0.00002 1.90811 A26 1.92560 0.00002 0.00000 0.00002 0.00002 1.92562 A27 1.94266 -0.00001 0.00000 -0.00001 -0.00001 1.94266 A28 1.92714 0.00002 0.00000 0.00002 0.00002 1.92716 A29 1.88404 0.00001 0.00000 0.00001 0.00001 1.88406 A30 1.91550 -0.00001 0.00000 -0.00001 -0.00001 1.91549 A31 1.90363 -0.00001 0.00000 -0.00001 -0.00001 1.90362 A32 1.88969 0.00000 0.00000 0.00000 0.00000 1.88969 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92746 0.00000 0.00000 0.00001 0.00001 1.92746 A35 1.92828 -0.00001 0.00000 -0.00001 -0.00001 1.92827 A36 1.89967 0.00000 0.00000 0.00000 0.00000 1.89967 A37 1.89518 0.00000 0.00000 0.00000 0.00000 1.89519 A38 1.89195 -0.00001 0.00000 -0.00001 -0.00001 1.89194 A39 1.98445 0.00000 0.00000 0.00000 0.00000 1.98445 A40 2.14270 -0.00002 0.00000 -0.00002 -0.00002 2.14268 A41 2.15599 0.00001 0.00000 0.00002 0.00002 2.15600 A42 1.92624 -0.00002 0.00000 -0.00002 -0.00002 1.92622 A43 2.11141 0.00000 0.00000 0.00000 0.00000 2.11141 A44 2.24534 0.00002 0.00000 0.00002 0.00002 2.24536 A45 1.99280 0.00003 0.00000 0.00003 0.00003 1.99283 A46 2.08148 -0.00001 0.00000 -0.00001 -0.00001 2.08147 A47 2.20889 -0.00002 0.00000 -0.00002 -0.00002 2.20886 A48 2.11417 -0.00004 0.00000 -0.00005 -0.00005 2.11413 A49 2.09061 -0.00005 0.00000 -0.00006 -0.00006 2.09055 A50 2.07838 0.00009 0.00000 0.00010 0.00010 2.07849 A51 2.10684 0.00002 0.00000 0.00002 0.00002 2.10686 A52 2.09921 0.00001 0.00000 0.00001 0.00001 2.09922 A53 2.07694 -0.00002 0.00000 -0.00003 -0.00003 2.07691 A54 2.08914 -0.00010 0.00000 -0.00011 -0.00011 2.08903 A55 2.10082 0.00005 0.00000 0.00005 0.00005 2.10088 A56 2.09316 0.00005 0.00000 0.00005 0.00005 2.09322 A57 2.09218 -0.00003 0.00000 -0.00003 -0.00003 2.09214 A58 2.09497 -0.00004 0.00000 -0.00004 -0.00004 2.09492 A59 2.09603 0.00007 0.00000 0.00008 0.00008 2.09611 A60 2.08986 -0.00010 0.00000 -0.00011 -0.00011 2.08975 A61 2.09318 0.00005 0.00000 0.00005 0.00005 2.09323 A62 2.10015 0.00005 0.00000 0.00005 0.00005 2.10020 A63 2.10606 0.00001 0.00000 0.00001 0.00001 2.10608 A64 2.08392 0.00001 0.00000 0.00001 0.00001 2.08393 A65 2.09320 -0.00002 0.00000 -0.00002 -0.00002 2.09318 A66 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04449 0.00000 0.00000 0.00000 0.00000 2.04449 A69 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A70 2.08754 0.00000 0.00000 0.00000 0.00000 2.08755 A71 2.10229 0.00000 0.00000 0.00000 0.00000 2.10229 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 A74 2.13665 0.00000 0.00000 0.00000 0.00000 2.13665 A75 2.06337 0.00000 0.00000 0.00000 0.00000 2.06337 A76 2.09982 0.00000 0.00000 0.00000 0.00000 2.09983 A77 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A81 2.08468 0.00000 0.00000 0.00000 0.00000 2.08468 A82 2.05105 0.00000 0.00000 0.00000 0.00000 2.05105 A83 2.14743 0.00000 0.00000 0.00000 0.00000 2.14742 A84 3.13958 0.00004 0.00000 0.00004 0.00004 3.13963 A85 3.14372 -0.00002 0.00000 -0.00002 -0.00002 3.14369 D1 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 D2 3.13131 -0.00007 0.00000 -0.00007 -0.00007 3.13124 D3 0.00876 -0.00003 0.00000 -0.00003 -0.00003 0.00873 D4 -3.11333 0.00007 0.00000 0.00007 0.00007 -3.11326 D5 1.21792 -0.00002 0.00000 -0.00002 -0.00002 1.21790 D6 -0.89949 0.00000 0.00000 0.00000 0.00000 -0.89949 D7 -2.99666 -0.00004 0.00000 -0.00004 -0.00004 -2.99671 D8 0.00652 -0.00001 0.00000 -0.00001 -0.00001 0.00651 D9 3.08334 -0.00001 0.00000 -0.00001 -0.00001 3.08333 D10 -0.00827 0.00002 0.00000 0.00002 0.00002 -0.00825 D11 3.13756 0.00001 0.00000 0.00001 0.00001 3.13758 D12 -3.07770 0.00001 0.00000 0.00001 0.00001 -3.07768 D13 0.06814 0.00001 0.00000 0.00001 0.00001 0.06815 D14 -1.60449 -0.00001 0.00000 -0.00001 -0.00001 -1.60450 D15 2.53623 0.00000 0.00000 -0.00001 -0.00001 2.53623 D16 0.49040 0.00001 0.00000 0.00001 0.00001 0.49041 D17 1.45797 -0.00001 0.00000 -0.00001 -0.00001 1.45796 D18 -0.68449 0.00000 0.00000 0.00000 0.00000 -0.68450 D19 -2.73033 0.00001 0.00000 0.00001 0.00001 -2.73032 D20 -0.00293 0.00000 0.00000 0.00000 0.00000 -0.00293 D21 3.13204 0.00000 0.00000 0.00000 0.00000 3.13203 D22 -0.00180 0.00001 0.00000 0.00001 0.00001 -0.00179 D23 -3.13664 0.00001 0.00000 0.00001 0.00001 -3.13663 D24 0.00595 -0.00001 0.00000 -0.00002 -0.00002 0.00593 D25 -3.14008 -0.00001 0.00000 -0.00001 -0.00001 -3.14010 D26 -0.00873 0.00004 0.00000 0.00005 0.00005 -0.00868 D27 -3.13999 0.00010 0.00000 0.00011 0.00011 -3.13987 D28 0.01592 -0.00007 0.00000 -0.00007 -0.00007 0.01585 D29 -3.13132 -0.00016 0.00000 -0.00018 -0.00018 -3.13150 D30 0.92880 0.00001 0.00000 0.00001 0.00001 0.92880 D31 3.05350 0.00001 0.00000 0.00001 0.00001 3.05351 D32 -1.11441 0.00001 0.00000 0.00001 0.00001 -1.11441 D33 3.05743 0.00001 0.00000 0.00001 0.00001 3.05743 D34 -1.10105 0.00001 0.00000 0.00001 0.00001 -1.10104 D35 1.01422 0.00001 0.00000 0.00001 0.00001 1.01422 D36 -1.12973 -0.00001 0.00000 -0.00001 -0.00001 -1.12974 D37 0.99498 -0.00001 0.00000 -0.00001 -0.00001 0.99497 D38 3.11025 -0.00001 0.00000 -0.00001 -0.00001 3.11024 D39 -1.02803 -0.00005 0.00000 -0.00006 -0.00006 -1.02808 D40 1.10397 -0.00006 0.00000 -0.00006 -0.00006 1.10390 D41 -3.11662 -0.00004 0.00000 -0.00004 -0.00004 -3.11666 D42 3.13861 -0.00004 0.00000 -0.00005 -0.00005 3.13856 D43 -1.01259 -0.00005 0.00000 -0.00006 -0.00006 -1.01264 D44 1.05002 -0.00003 0.00000 -0.00004 -0.00004 1.04998 D45 1.03386 -0.00002 0.00000 -0.00002 -0.00002 1.03384 D46 -3.11733 -0.00002 0.00000 -0.00003 -0.00003 -3.11736 D47 -1.05473 -0.00001 0.00000 -0.00001 -0.00001 -1.05474 D48 -0.02615 -0.00006 0.00000 -0.00006 -0.00006 -0.02622 D49 -3.13401 -0.00006 0.00000 -0.00007 -0.00007 -3.13407 D50 2.04735 -0.00006 0.00000 -0.00007 -0.00007 2.04728 D51 -1.06050 -0.00007 0.00000 -0.00007 -0.00007 -1.06057 D52 -2.12570 -0.00009 0.00000 -0.00010 -0.00010 -2.12580 D53 1.04964 -0.00010 0.00000 -0.00011 -0.00011 1.04953 D54 1.00300 0.00000 0.00000 0.00000 0.00000 1.00300 D55 3.10063 0.00001 0.00000 0.00001 0.00001 3.10064 D56 -1.08958 0.00000 0.00000 0.00000 0.00000 -1.08958 D57 -1.13571 -0.00001 0.00000 -0.00001 -0.00001 -1.13572 D58 0.96192 0.00000 0.00000 0.00000 0.00000 0.96192 D59 3.05489 -0.00001 0.00000 -0.00001 -0.00001 3.05488 D60 3.07992 0.00001 0.00000 0.00001 0.00001 3.07993 D61 -1.10563 0.00001 0.00000 0.00001 0.00001 -1.10562 D62 0.98734 0.00000 0.00000 0.00000 0.00000 0.98734 D63 2.36571 0.00001 0.00000 0.00001 0.00001 2.36572 D64 -0.78714 -0.00005 0.00000 -0.00006 -0.00006 -0.78720 D65 -1.76958 0.00001 0.00000 0.00001 0.00001 -1.76957 D66 1.36076 -0.00006 0.00000 -0.00006 -0.00006 1.36069 D67 0.30657 -0.00001 0.00000 -0.00001 -0.00001 0.30656 D68 -2.84628 -0.00008 0.00000 -0.00008 -0.00008 -2.84636 D69 -0.01562 0.00006 0.00000 0.00007 0.00007 -0.01555 D70 3.13211 0.00016 0.00000 0.00018 0.00018 3.13229 D71 3.10456 -0.00005 0.00000 -0.00005 -0.00005 3.10451 D72 -0.03089 0.00005 0.00000 0.00006 0.00006 -0.03083 D73 2.83364 0.00009 0.00000 0.00010 0.00010 2.83374 D74 -0.30121 -0.00003 0.00000 -0.00003 -0.00003 -0.30125 D75 -0.31437 -0.00002 0.00000 -0.00002 -0.00002 -0.31439 D76 2.83396 -0.00013 0.00000 -0.00015 -0.00015 2.83381 D77 3.13684 -0.00013 0.00000 -0.00014 -0.00014 3.13670 D78 -0.02612 -0.00009 0.00000 -0.00010 -0.00010 -0.02621 D79 -0.01144 -0.00001 0.00000 -0.00001 -0.00001 -0.01145 D80 3.10878 0.00003 0.00000 0.00003 0.00003 3.10882 D81 3.14147 0.00016 0.00000 0.00018 0.00018 -3.14153 D82 -0.00267 0.00008 0.00000 0.00009 0.00009 -0.00259 D83 0.00648 0.00005 0.00000 0.00005 0.00005 0.00653 D84 -3.13766 -0.00004 0.00000 -0.00004 -0.00004 -3.13770 D85 0.00829 -0.00003 0.00000 -0.00004 -0.00004 0.00825 D86 3.13833 0.00002 0.00000 0.00002 0.00002 3.13835 D87 -3.11221 -0.00007 0.00000 -0.00008 -0.00008 -3.11229 D88 0.01784 -0.00002 0.00000 -0.00002 -0.00002 0.01781 D89 3.13654 0.00007 0.00000 0.00008 0.00008 3.13662 D90 -0.00010 0.00004 0.00000 0.00004 0.00004 -0.00006 D91 0.00644 0.00002 0.00000 0.00002 0.00002 0.00647 D92 -3.13020 -0.00001 0.00000 -0.00002 -0.00002 -3.13021 D93 -3.14142 -0.00004 0.00000 -0.00004 -0.00004 -3.14146 D94 0.00188 -0.00002 0.00000 -0.00002 -0.00002 0.00185 D95 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D96 3.13851 0.00002 0.00000 0.00002 0.00002 3.13853 D97 0.00154 -0.00004 0.00000 -0.00005 -0.00005 0.00149 D98 -3.13749 0.00004 0.00000 0.00005 0.00005 -3.13744 D99 3.14142 -0.00006 0.00000 -0.00006 -0.00006 3.14136 D100 0.00240 0.00003 0.00000 0.00003 0.00003 0.00242 D101 -3.10895 0.00002 0.00000 0.00002 0.00002 -3.10892 D102 0.02494 -0.00003 0.00000 -0.00003 -0.00003 0.02491 D103 0.00071 0.00003 0.00000 0.00003 0.00003 0.00074 D104 3.13459 -0.00002 0.00000 -0.00003 -0.00003 3.13457 D105 -0.02673 0.00003 0.00000 0.00003 0.00003 -0.02670 D106 3.10597 0.00000 0.00000 0.00000 0.00000 3.10598 D107 -3.13556 0.00002 0.00000 0.00002 0.00002 -3.13553 D108 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D109 -3.14122 -0.00005 0.00000 -0.00005 -0.00005 -3.14127 D110 0.00193 -0.00003 0.00000 -0.00003 -0.00003 0.00189 D111 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D112 -3.13189 0.00002 0.00000 0.00002 0.00002 -3.13187 D113 3.14070 0.00003 0.00000 0.00003 0.00003 3.14073 D114 -0.00015 -0.00001 0.00000 -0.00001 -0.00001 -0.00016 D115 -0.00245 0.00001 0.00000 0.00001 0.00001 -0.00244 D116 3.13989 -0.00003 0.00000 -0.00003 -0.00003 3.13985 D117 0.00033 0.00001 0.00000 0.00001 0.00001 0.00034 D118 -3.14062 -0.00002 0.00000 -0.00002 -0.00002 -3.14064 D119 3.14117 0.00005 0.00000 0.00006 0.00006 3.14123 D120 0.00022 0.00002 0.00000 0.00002 0.00002 0.00024 D121 3.13522 -0.00004 0.00000 -0.00004 -0.00004 3.13518 D122 0.00236 -0.00002 0.00000 -0.00002 -0.00002 0.00234 D123 -0.00700 -0.00001 0.00000 -0.00001 -0.00001 -0.00701 D124 -3.13986 0.00002 0.00000 0.00002 0.00002 -3.13985 Item Value Threshold Converged? Maximum Force 0.045274 0.000002 NO RMS Force 0.002809 0.000001 NO Maximum Displacement 0.033583 0.000006 NO RMS Displacement 0.003128 0.000004 NO Predicted change in Energy=-1.195830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995179 7.916428 6.659818 2 9 0 -2.019190 10.820753 2.852369 3 9 0 2.372959 9.491260 -0.030873 4 8 0 1.073001 8.387270 4.439885 5 7 0 1.128144 11.140169 5.100863 6 7 0 2.137132 10.868860 5.958749 7 7 0 2.746933 12.488665 4.501714 8 7 0 -0.512122 7.348485 6.476444 9 7 0 3.793304 4.342820 11.996460 10 6 0 3.079361 11.702343 5.559693 11 6 0 1.513293 12.100572 4.240289 12 6 0 -0.101814 10.381987 5.142617 13 6 0 -0.066250 9.162537 4.180638 14 6 0 -1.364152 8.307638 4.358803 15 6 0 -1.365911 7.093575 3.418872 16 6 0 -1.497627 7.846256 5.786382 17 6 0 -2.213116 7.228655 8.027199 18 6 0 -0.893854 7.001210 7.755773 19 6 0 3.005771 4.790885 11.283691 20 6 0 0.107327 6.432635 8.677460 21 6 0 -0.114553 6.404753 10.059244 22 6 0 0.829444 5.863289 10.916771 23 6 0 2.022172 5.347359 10.397913 24 6 0 2.259083 5.378642 9.019803 25 6 0 1.305372 5.917414 8.170318 26 6 0 0.049203 9.657612 2.741573 27 6 0 1.167892 9.334341 1.976129 28 6 0 1.284830 9.819104 0.683398 29 6 0 0.322125 10.629379 0.104147 30 6 0 -0.799469 10.958934 0.856851 31 6 0 -0.914934 10.471379 2.147085 32 1 0 4.039533 11.749316 6.053080 33 1 0 0.870616 12.479061 3.458374 34 1 0 0.936256 7.964755 5.305019 35 1 0 -2.220976 8.943144 4.122664 36 1 0 -2.761559 7.016603 8.932697 37 1 0 -1.022896 6.826366 10.475844 38 1 0 0.653193 5.847284 11.986183 39 1 0 3.185230 4.980800 8.621006 40 1 0 1.483942 5.939756 7.101810 41 1 0 1.943522 8.710987 2.400101 42 1 0 0.449213 10.990630 -0.909068 43 1 0 -1.584744 11.588248 0.455311 44 1 0 -0.936357 11.039729 4.896355 45 1 0 -0.216303 10.039288 6.171530 46 1 0 -0.481248 6.479603 3.599048 47 1 0 -2.257790 6.484489 3.584118 48 1 0 -1.358171 7.417736 2.375809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887159 0.000000 3 F 8.721372 5.419558 0.000000 4 O 4.658313 4.243076 4.785014 0.000000 5 N 5.461194 3.881167 5.532014 2.831675 0.000000 6 N 5.962295 5.189115 6.150525 3.098001 1.351899 7 N 7.650791 5.312080 5.446893 4.430272 2.190411 8 N 2.553772 5.240402 7.433730 2.781953 4.354257 9 N 9.345262 12.623910 13.159808 8.992188 10.042723 10 C 7.241785 5.839693 6.053290 4.033504 2.081781 11 C 6.609652 4.005333 5.078421 3.744637 1.345846 12 C 4.092974 3.018953 5.803696 2.419280 1.445469 13 C 4.034568 2.885819 4.877974 1.402192 2.486849 14 C 2.847448 3.002360 5.885254 2.439802 3.845182 15 C 3.719588 3.826168 5.623947 2.943537 5.042254 16 C 1.735072 4.210474 7.178296 2.951929 4.267842 17 C 1.718833 6.302352 9.543793 5.000978 5.918395 18 C 2.540532 6.316538 8.803651 4.096925 5.316766 19 C 8.195158 11.519406 12.268387 7.969144 9.059042 20 C 3.987237 7.596666 9.503859 4.765518 5.999582 21 C 4.705238 8.664165 10.840881 6.076007 6.968070 22 C 6.079866 9.885633 11.635958 6.955563 7.858719 23 C 6.763673 10.160013 11.227401 6.755744 7.900295 24 C 6.294216 9.271323 9.941898 5.606629 7.059200 25 C 4.977188 7.960906 9.009531 4.479991 6.060539 26 C 5.258576 2.375589 3.621322 2.355036 2.988033 27 C 6.424841 3.624185 2.346245 2.641220 3.609233 28 C 7.593171 4.077289 1.342270 4.025695 4.613433 29 C 7.832076 3.615398 2.349354 4.938571 5.087017 30 C 6.910312 2.342842 3.606441 4.791423 4.664781 31 C 5.587482 1.356049 4.063788 3.681349 3.653253 32 H 8.034073 6.914832 6.700058 4.765088 3.123133 33 H 6.783158 3.386474 4.833098 4.212728 2.134648 34 H 4.158605 4.786113 5.732894 0.972458 3.187750 35 H 2.844413 2.275913 6.217438 3.355579 4.123153 36 H 2.455655 7.210621 10.622277 6.063657 6.842261 37 H 4.431725 8.664011 11.358899 6.577386 7.219853 38 H 6.779538 10.737950 12.674612 7.973354 8.697576 39 H 7.117698 9.719476 9.790763 5.792005 7.386530 40 H 4.915802 7.358927 8.017399 3.639374 5.583428 41 H 6.570181 4.512067 2.588991 2.241276 3.722886 42 H 8.865810 4.502253 2.592322 5.981462 6.050006 43 H 7.346257 2.554150 4.505235 5.760790 5.398304 44 H 4.135644 2.323436 6.134078 3.358783 2.077036 45 H 3.530880 3.857190 6.743472 2.718467 2.041030 46 H 4.213386 4.665660 5.512976 2.600364 5.154266 47 H 3.471904 4.404041 6.599444 3.930278 5.953185 48 H 4.613157 3.499226 4.900301 3.333318 5.240629 6 7 8 9 10 6 N 0.000000 7 N 2.262427 0.000000 8 N 4.436169 6.398628 0.000000 9 N 9.043565 11.118494 7.618484 0.000000 10 C 1.319748 1.359459 5.717977 9.803278 0.000000 11 C 2.204403 1.319404 5.628945 11.204434 2.086140 12 C 2.432282 3.600584 3.339098 9.930692 3.469462 13 C 3.305768 4.368091 2.959782 9.960567 4.271683 14 C 4.623708 5.865359 2.475951 10.032594 5.719350 15 C 5.742391 6.869864 3.184758 10.380711 6.751615 16 C 4.730467 6.420173 1.301991 8.878800 5.989125 17 C 6.037734 8.043559 2.304904 7.756297 7.356139 18 C 5.232102 7.345501 1.379493 6.857107 6.535278 19 C 8.127197 10.262457 6.482786 1.152827 8.974287 20 C 5.584943 7.815361 2.463122 5.382334 6.806120 21 C 6.466251 8.722857 3.726278 4.824492 7.649282 22 C 7.165736 9.419412 4.870535 3.501717 8.237412 23 C 7.085645 9.289170 5.079869 2.588699 8.056788 24 C 6.287084 8.438220 4.246003 3.505317 7.254958 25 C 5.486318 7.662773 2.867135 4.827889 6.589977 26 C 4.022038 4.288439 4.426783 11.310094 4.615689 27 C 4.376693 4.338400 5.197972 11.498483 4.701391 28 C 5.445891 4.883016 6.549227 12.816689 5.526770 29 C 6.134163 5.354926 7.215704 13.892336 6.206173 30 C 5.887368 5.310562 6.685636 13.746178 6.141230 31 C 4.899171 4.798228 5.353324 12.519462 5.395884 32 H 2.098388 2.150392 6.345401 9.499504 1.080540 33 H 3.232442 2.146908 6.110934 12.150697 3.146011 34 H 3.209874 4.938584 1.962097 8.127516 4.315938 35 H 5.106142 6.115105 3.317137 10.923883 6.145876 36 H 6.905173 8.939829 3.347132 7.713753 8.212774 37 H 6.836057 9.053367 4.065550 5.628149 8.048118 38 H 7.984251 10.222962 5.828275 3.481927 9.025950 39 H 6.546402 8.574888 4.886256 3.488619 7.386609 40 H 5.101893 7.158481 2.521879 5.642779 6.175021 41 H 4.166278 4.396942 4.950068 10.704797 4.496817 42 H 7.073245 6.066316 8.290667 14.897280 7.019194 43 H 6.682642 5.995628 7.441784 14.649838 6.915317 44 H 3.256410 3.977661 4.037565 10.845726 4.123720 45 H 2.504420 4.191479 2.724133 9.080556 3.741857 46 H 5.629358 6.880755 3.005880 9.661996 6.618087 47 H 6.646571 7.870156 3.487032 10.581586 7.721015 48 H 6.079873 6.861900 4.187577 11.337977 6.941662 11 12 13 14 15 11 C 0.000000 12 C 2.525134 0.000000 13 C 3.336250 1.553616 0.000000 14 C 4.762361 2.551624 1.564335 0.000000 15 C 5.833915 3.922103 2.559299 1.535390 0.000000 16 C 5.436474 2.965242 2.521874 1.506211 2.487767 17 C 7.208494 4.766751 4.810922 3.916897 4.687503 18 C 6.645034 4.345752 4.258856 3.669787 4.363494 19 C 10.260045 8.867373 8.888308 8.911670 9.288130 20 C 7.334216 5.304360 5.263449 4.932716 5.500911 21 C 8.303763 6.323906 6.493514 6.138200 6.792269 22 C 9.162246 7.390990 7.553992 7.334416 7.908962 23 C 9.153205 7.581354 7.587595 7.530026 7.952068 24 C 8.281564 6.755729 6.568300 6.590279 6.888542 25 C 7.329379 5.574904 5.322567 5.231365 5.576320 26 C 3.218348 2.512476 1.526216 2.536815 3.005922 27 C 3.591345 3.568804 2.532289 3.625259 3.677322 28 C 4.231875 4.703642 3.806204 4.776006 4.683776 29 C 4.548732 5.062321 4.349740 5.131871 5.132131 30 C 4.254393 4.380340 3.848664 4.428533 4.671810 31 C 3.596118 3.105216 2.562942 3.126543 3.637360 32 H 3.129134 4.455254 5.201434 6.626880 7.604854 33 H 1.080592 2.860072 3.521181 4.817233 5.831559 34 H 4.309478 2.635711 1.924561 2.510931 3.101045 35 H 4.891620 2.757067 2.166642 1.092600 2.155775 36 H 8.132637 5.724051 5.869564 4.953789 5.688236 37 H 8.551704 6.475657 6.782513 6.303080 7.070354 38 H 9.992109 8.244268 8.510877 8.264379 8.889817 39 H 8.525093 7.216417 6.912013 7.066195 7.227648 40 H 6.792997 5.107492 4.617647 4.608969 4.797603 41 H 3.880809 3.807497 2.722755 3.865219 3.821814 42 H 5.374022 6.107124 5.432562 6.183623 6.100227 43 H 4.917964 5.062112 4.697654 5.103754 5.388197 44 H 2.748926 1.090748 2.189334 2.817142 4.235517 45 H 3.312111 1.090510 2.180564 2.757200 4.192369 46 H 5.998723 4.213689 2.776438 2.167593 1.091812 47 H 6.796470 4.718859 3.511499 2.173153 1.092584 48 H 5.800909 4.245049 2.823261 2.173529 1.092301 16 17 18 19 20 16 C 0.000000 17 C 2.431998 0.000000 18 C 2.226464 1.365963 0.000000 19 C 7.735392 6.616966 5.704281 0.000000 20 C 3.596183 2.537901 1.474838 4.229511 0.000000 21 C 4.716797 3.035125 2.503808 3.720250 1.399763 22 C 5.972295 4.412597 3.775782 2.453789 2.420769 23 C 6.316620 5.205498 4.268411 1.435874 2.793638 24 C 5.536877 4.940483 3.764507 2.455237 2.420362 25 C 4.154562 3.757604 2.486576 3.722031 1.399270 26 C 3.865819 6.241455 5.752219 10.266163 6.755635 27 C 4.882359 7.244349 6.564951 10.519102 7.379196 28 C 6.137968 8.536831 7.918692 11.857944 8.761262 29 C 6.583697 8.987053 8.555091 12.894656 9.547800 30 C 5.871667 8.205320 7.954094 12.698176 9.081387 31 C 4.524963 6.839319 6.595446 11.450656 7.746113 32 H 6.779760 7.964241 7.055635 8.766283 7.114542 33 H 5.700095 7.612512 7.182468 11.175980 8.023760 34 H 2.483856 4.227369 3.206854 7.078196 3.795770 35 H 2.119990 4.264380 4.328030 9.789813 5.698229 36 H 3.490722 1.079667 2.207648 6.613856 2.938822 37 H 4.822509 2.752148 2.728737 4.585407 2.160235 38 H 6.859989 5.079120 4.649868 2.672845 3.404153 39 H 6.178599 5.877720 4.633531 2.675474 3.403601 40 H 3.775559 4.023163 2.684822 4.596085 2.149575 41 H 4.904709 7.151167 6.297401 9.767996 6.925874 42 H 7.648943 10.054717 9.633211 13.915322 10.620438 43 H 6.513863 8.759817 8.649566 13.584211 9.851252 44 H 3.362356 5.094760 4.948506 9.766600 6.050730 45 H 2.568953 3.915410 3.492681 8.003854 4.403676 46 H 2.772219 4.813415 4.209593 8.606091 5.112621 47 H 2.698559 4.505191 4.419278 9.479282 5.615923 48 H 3.440216 5.718820 5.416004 10.261320 6.544380 21 22 23 24 25 21 C 0.000000 22 C 1.385520 0.000000 23 C 2.407981 1.399284 0.000000 24 C 2.787022 2.424301 1.398675 0.000000 25 C 2.412826 2.787910 2.408515 1.386169 0.000000 26 C 8.009758 9.046520 9.005022 7.912606 6.711059 27 C 8.692751 9.596762 9.356937 8.151785 7.075470 28 C 10.075841 10.980791 10.719701 9.495396 8.442605 29 C 10.823221 11.827333 11.694079 10.526679 9.393215 30 C 10.290468 11.393900 11.422928 10.350275 9.128750 31 C 8.931984 10.059063 10.146839 9.123849 7.870686 32 H 7.865758 8.282842 7.995772 7.249616 6.780075 33 H 9.024371 9.969845 10.017208 9.125420 8.089910 34 H 5.112775 5.993274 5.828168 4.715663 3.540874 35 H 6.791424 8.059185 8.385268 7.533829 6.162279 36 H 2.941107 4.261688 5.274212 5.281794 4.281281 37 H 1.084620 2.133799 3.386144 3.871349 3.400364 38 H 2.147859 1.083957 2.155604 3.405571 3.871832 39 H 3.871013 3.405738 2.155103 1.084004 2.148076 40 H 3.393793 3.871452 3.391890 2.143453 1.083557 41 H 8.259350 9.048990 8.676703 7.417854 6.442569 42 H 11.901763 12.895141 12.734540 11.547836 10.435793 43 H 11.012067 12.167399 12.280629 11.255432 10.001623 44 H 6.986686 8.133818 8.451219 7.698153 6.479374 45 H 5.323018 6.407017 6.699796 5.996817 4.827058 46 H 6.471028 7.459680 7.333052 6.173015 4.940099 47 H 6.821076 7.980269 8.126434 7.153441 5.835317 48 H 7.849070 8.952653 8.948035 7.834864 6.551470 26 27 28 29 30 26 C 0.000000 27 C 1.393512 0.000000 28 C 2.406022 1.385577 0.000000 29 C 2.823974 2.428324 1.385235 0.000000 30 C 2.442511 2.786143 2.381931 1.390374 0.000000 31 C 1.394702 2.379128 2.721544 2.393506 1.384104 32 H 5.591426 5.540754 6.336213 7.103744 7.144329 33 H 3.024748 3.489225 3.866192 3.869497 3.444981 34 H 3.197481 3.607067 4.991943 5.875920 5.635960 35 H 2.751651 4.030518 4.988640 5.045713 4.092631 36 H 7.294198 8.319035 9.606155 10.025195 9.198427 37 H 8.305678 9.128781 10.496384 11.128525 10.471536 38 H 10.017296 10.612524 11.996969 12.812525 12.332932 39 H 8.140944 8.196180 9.488221 10.613232 10.578186 40 H 5.906995 6.155948 7.502333 8.503509 8.331004 41 H 2.145029 1.081631 2.146828 3.403022 3.867672 42 H 3.906933 3.403550 2.146316 1.083171 2.163026 43 H 3.409418 3.869107 3.378808 2.163075 1.083479 44 H 2.743112 3.982956 4.916565 4.971662 4.042631 45 H 3.461326 4.473739 5.693986 6.119742 5.425094 46 H 3.334124 3.674651 4.772035 5.484558 5.261684 47 H 4.012580 4.737360 5.664273 5.995520 5.439241 48 H 2.670492 3.195953 3.951744 4.277673 3.893516 31 32 33 34 35 31 C 0.000000 32 H 6.437132 0.000000 33 H 2.989725 4.160175 0.000000 34 H 4.436510 4.951043 4.877844 0.000000 35 H 2.818539 7.127066 4.743620 3.510459 0.000000 36 H 7.835179 8.771865 8.543965 5.266201 5.209626 37 H 9.092085 8.332134 9.207781 5.645497 6.802870 38 H 10.984040 9.027901 10.805150 7.014396 8.926373 39 H 9.427060 7.289506 9.393302 4.995762 8.072318 40 H 7.130184 6.432874 7.510879 2.762071 5.623350 41 H 3.366567 5.193165 4.058258 3.163858 4.512667 42 H 3.386825 7.870038 4.633310 6.928781 6.053134 43 H 2.134980 7.936841 3.980041 6.557805 4.566272 44 H 2.807485 5.157616 2.721143 3.623417 2.577695 45 H 4.107426 4.588067 3.807243 2.526444 3.068892 46 H 4.269726 7.364076 6.151490 2.669332 3.061023 47 H 4.445629 8.571490 6.762960 3.918497 2.517215 48 H 3.094109 7.837099 5.635286 3.760837 2.474430 36 37 38 39 40 36 H 0.000000 37 H 2.332475 0.000000 38 H 4.727749 2.459472 0.000000 39 H 6.293325 4.955286 4.299584 0.000000 40 H 4.747213 4.295861 4.955380 2.474254 0.000000 41 H 8.227000 8.807330 10.087552 7.359062 5.476952 42 H 11.088836 12.211650 13.884635 11.594229 9.526602 43 H 9.703139 11.108657 13.073945 11.536446 9.246526 44 H 5.984058 6.992182 8.930499 8.220166 6.060660 45 H 4.820684 5.431443 7.220741 6.569525 4.534580 46 H 5.825461 6.906804 8.487097 6.396056 4.052499 47 H 5.398539 7.009830 8.914849 7.566887 5.164441 48 H 6.717379 8.128511 9.943400 8.098373 5.709389 41 42 43 44 45 41 H 0.000000 42 H 4.287229 0.000000 43 H 4.950707 2.521043 0.000000 44 H 4.466322 5.968681 4.521521 0.000000 45 H 4.544547 7.175154 6.078410 1.773536 0.000000 46 H 3.506574 6.445016 6.099101 4.762864 4.399911 47 H 4.900022 6.915337 6.024183 4.921215 4.847573 48 H 3.546021 5.179056 4.597044 4.432822 4.752252 46 47 48 46 H 0.000000 47 H 1.776611 0.000000 48 H 1.773528 1.772082 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325864 0.0731928 0.0655623 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.5051581602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.4626991045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000858 0.000356 -0.000533 Rot= 1.000000 -0.000006 0.000013 0.000024 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3668 3556. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2405 70. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98703873 A.U. after 11 cycles NFock= 11 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 -0.000016068 -0.000039496 -0.000027730 2 9 0.000020018 0.000034682 0.000012231 3 9 0.000012683 0.000021038 0.000008087 4 8 -0.000052049 -0.000044450 0.000034277 5 7 -0.000005345 0.000003431 -0.000016768 6 7 -0.000006596 0.000013910 0.000014433 7 7 0.000011074 -0.000020171 -0.000017567 8 7 0.000012614 0.000070864 0.000024096 9 7 0.011186485 -0.006341084 0.010083380 10 6 0.000003375 -0.000001371 -0.000006749 11 6 -0.000003152 0.000002011 0.000007389 12 6 0.000075943 -0.000000801 -0.000022528 13 6 0.000007938 -0.000094890 -0.000093354 14 6 -0.000037909 0.000032834 0.000016162 15 6 0.000008592 0.000011101 -0.000018288 16 6 0.000035385 0.000028620 0.000008463 17 6 0.000022716 0.000017319 0.000017597 18 6 -0.000055899 -0.000005264 0.000043538 19 6 -0.011002243 0.006146645 -0.009882153 20 6 0.000121325 0.000107318 -0.000009187 21 6 -0.000039074 -0.000022424 -0.000054339 22 6 0.000160786 -0.000033096 -0.000068436 23 6 -0.000246488 0.000173648 -0.000243288 24 6 -0.000070323 -0.000083692 0.000160479 25 6 -0.000016918 0.000082930 -0.000010878 26 6 0.000063406 0.000088950 0.000040879 27 6 -0.000014292 -0.000018116 -0.000008247 28 6 0.000010220 0.000017887 0.000008351 29 6 -0.000035466 -0.000061435 -0.000027007 30 6 -0.000017763 -0.000033428 -0.000014917 31 6 -0.000061042 -0.000097760 -0.000037584 32 1 -0.000003515 0.000004410 0.000007604 33 1 -0.000005098 0.000014622 0.000011861 34 1 0.000016084 0.000019216 0.000016841 35 1 -0.000034326 -0.000037326 0.000030656 36 1 -0.000011609 -0.000027273 -0.000015238 37 1 -0.000013799 -0.000012040 -0.000007252 38 1 -0.000000786 0.000004319 0.000004742 39 1 -0.000001495 -0.000014574 -0.000004904 40 1 -0.000013854 -0.000010451 -0.000006551 41 1 0.000019068 0.000032723 0.000012518 42 1 0.000028021 0.000051905 0.000022024 43 1 0.000001941 0.000005646 0.000003652 44 1 -0.000011138 -0.000007462 0.000012896 45 1 -0.000025859 0.000010866 0.000001813 46 1 -0.000000709 0.000000299 0.000001713 47 1 -0.000007447 0.000007824 -0.000011488 48 1 -0.000007413 0.000001585 -0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.011186485 RMS 0.001907354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016340726 RMS 0.001014198 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 168 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 173 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00329730 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27881 -0.00001 0.00000 -0.00002 -0.00002 3.27879 R2 3.24812 0.00001 0.00000 0.00004 0.00004 3.24817 R3 2.56256 0.00000 0.00000 0.00000 0.00000 2.56256 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53653 R5 2.64976 -0.00001 0.00000 -0.00002 -0.00002 2.64974 R6 1.83768 0.00000 0.00000 0.00001 0.00001 1.83769 R7 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R8 2.54328 0.00000 0.00000 0.00000 0.00000 2.54328 R9 2.73154 0.00000 0.00000 0.00000 0.00000 2.73154 R10 2.49396 0.00000 0.00000 0.00000 0.00000 2.49396 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49331 R13 2.46041 0.00000 0.00000 0.00001 0.00001 2.46042 R14 2.60686 0.00000 0.00000 0.00001 0.00001 2.60688 R15 2.17853 0.01634 0.00000 0.05000 0.05000 2.22853 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93591 0.00001 0.00000 0.00002 0.00002 2.93593 R19 2.06122 0.00000 0.00000 0.00000 0.00000 2.06122 R20 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R21 2.95617 -0.00001 0.00000 -0.00003 -0.00003 2.95614 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90147 0.00000 0.00000 0.00001 0.00001 2.90148 R24 2.84633 0.00000 0.00000 -0.00001 -0.00001 2.84632 R25 2.06472 0.00000 0.00000 -0.00001 -0.00001 2.06471 R26 2.06322 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58130 0.00000 0.00000 -0.00001 -0.00001 2.58129 R30 2.04028 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78704 0.00002 0.00000 0.00006 0.00006 2.78710 R32 2.71341 0.00033 0.00000 0.00100 0.00100 2.71441 R33 2.64517 -0.00005 0.00000 -0.00014 -0.00014 2.64503 R34 2.64424 -0.00005 0.00000 -0.00014 -0.00014 2.64410 R35 2.61825 0.00005 0.00000 0.00017 0.00017 2.61842 R36 2.04963 0.00000 0.00000 0.00001 0.00001 2.04965 R37 2.64426 -0.00012 0.00000 -0.00036 -0.00036 2.64390 R38 2.04838 0.00001 0.00000 0.00002 0.00002 2.04840 R39 2.64311 -0.00012 0.00000 -0.00037 -0.00037 2.64275 R40 2.61948 0.00005 0.00000 0.00016 0.00016 2.61964 R41 2.04847 0.00001 0.00000 0.00002 0.00002 2.04849 R42 2.04763 0.00000 0.00000 0.00001 0.00001 2.04764 R43 2.63336 0.00000 0.00000 0.00000 0.00000 2.63336 R44 2.63560 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00000 0.00000 0.00000 0.00000 2.61771 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61558 0.00000 0.00000 0.00000 0.00000 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56237 0.00000 0.00000 -0.00001 -0.00001 1.56237 A2 1.86550 0.00001 0.00000 0.00003 0.00003 1.86552 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10770 0.00000 0.00000 0.00000 0.00000 2.10770 A5 2.26047 0.00000 0.00000 0.00000 0.00000 2.26047 A6 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A7 1.78513 0.00000 0.00000 0.00000 0.00000 1.78513 A8 1.95877 0.00001 0.00000 0.00002 0.00002 1.95879 A9 2.01089 0.00000 0.00000 0.00000 0.00000 2.01089 A10 2.12211 0.00000 0.00000 -0.00001 -0.00001 2.12210 A11 2.15017 0.00000 0.00000 0.00001 0.00001 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14413 0.00000 0.00000 0.00000 0.00000 2.14414 A14 2.20984 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95448 0.00000 0.00000 0.00001 0.00001 1.95449 A16 1.90521 0.00000 0.00000 0.00000 0.00000 1.90522 A17 1.85607 0.00001 0.00000 0.00002 0.00002 1.85610 A18 1.92947 -0.00001 0.00000 -0.00002 -0.00002 1.92945 A19 1.91766 0.00001 0.00000 0.00002 0.00002 1.91768 A20 1.89884 -0.00001 0.00000 -0.00004 -0.00004 1.89881 A21 1.91569 0.00000 0.00000 0.00001 0.00001 1.91569 A22 1.92932 0.00001 0.00000 0.00002 0.00002 1.92934 A23 1.86734 0.00001 0.00000 0.00003 0.00003 1.86737 A24 1.91711 -0.00002 0.00000 -0.00007 -0.00007 1.91704 A25 1.90811 -0.00002 0.00000 -0.00006 -0.00006 1.90805 A26 1.92562 0.00003 0.00000 0.00008 0.00008 1.92569 A27 1.94266 0.00000 0.00000 -0.00001 -0.00001 1.94265 A28 1.92716 0.00000 0.00000 0.00001 0.00001 1.92717 A29 1.88406 0.00002 0.00000 0.00005 0.00005 1.88410 A30 1.91549 0.00000 0.00000 -0.00001 -0.00001 1.91548 A31 1.90362 -0.00002 0.00000 -0.00005 -0.00005 1.90357 A32 1.88969 0.00000 0.00000 0.00001 0.00001 1.88970 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92746 0.00000 0.00000 0.00000 0.00000 1.92747 A35 1.92827 0.00000 0.00000 -0.00001 -0.00001 1.92827 A36 1.89967 0.00000 0.00000 0.00001 0.00001 1.89968 A37 1.89519 0.00000 0.00000 0.00001 0.00001 1.89520 A38 1.89194 -0.00001 0.00000 -0.00002 -0.00002 1.89192 A39 1.98445 0.00000 0.00000 0.00000 0.00000 1.98445 A40 2.14268 0.00000 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3.13518 -0.00004 0.00000 -0.00012 -0.00012 3.13506 D122 0.00234 -0.00002 0.00000 -0.00005 -0.00005 0.00229 D123 -0.00701 -0.00001 0.00000 -0.00002 -0.00002 -0.00703 D124 -3.13985 0.00002 0.00000 0.00005 0.00005 -3.13980 Item Value Threshold Converged? Maximum Force 0.016341 0.000002 NO RMS Force 0.001014 0.000001 NO Maximum Displacement 0.031340 0.000006 NO RMS Displacement 0.003297 0.000004 NO Predicted change in Energy=-9.321606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995406 7.917438 6.659677 2 9 0 -2.019584 10.820430 2.851045 3 9 0 2.373769 9.491464 -0.030613 4 8 0 1.072825 8.388105 4.440009 5 7 0 1.127507 11.141287 5.100032 6 7 0 2.136393 10.870452 5.958187 7 7 0 2.746208 12.489778 4.500627 8 7 0 -0.512338 7.349504 6.476520 9 7 0 3.809888 4.329085 12.012397 10 6 0 3.078573 11.703910 5.558960 11 6 0 1.512652 12.101434 4.239173 12 6 0 -0.102342 10.382933 5.141864 13 6 0 -0.066469 9.163143 4.180310 14 6 0 -1.364308 8.308214 4.358651 15 6 0 -1.365933 7.093896 3.419040 16 6 0 -1.497813 7.847188 5.786340 17 6 0 -2.213404 7.229774 8.027176 18 6 0 -0.894153 7.002204 7.755824 19 6 0 3.004488 4.788296 11.283582 20 6 0 0.106863 6.433157 8.677451 21 6 0 -0.115048 6.404897 10.059146 22 6 0 0.828706 5.862553 10.916527 23 6 0 2.020977 5.346081 10.397676 24 6 0 2.257917 5.377739 9.019776 25 6 0 1.304620 5.917473 8.170302 26 6 0 0.049158 9.657814 2.741125 27 6 0 1.168133 9.334635 1.976056 28 6 0 1.285286 9.819083 0.683227 29 6 0 0.322470 10.628862 0.103470 30 6 0 -0.799440 10.958264 0.855768 31 6 0 -0.915082 10.471093 2.146132 32 1 0 4.038653 11.751209 6.052496 33 1 0 0.870040 12.479564 3.457030 34 1 0 0.936034 7.965903 5.305297 35 1 0 -2.221192 8.943548 4.122283 36 1 0 -2.761962 7.017644 8.932583 37 1 0 -1.023222 6.826781 10.475858 38 1 0 0.652362 5.846233 11.985928 39 1 0 3.183819 4.979387 8.620897 40 1 0 1.483259 5.939974 7.101803 41 1 0 1.943882 8.711710 2.400442 42 1 0 0.449765 10.989944 -0.909780 43 1 0 -1.584789 11.587242 0.453847 44 1 0 -0.936950 11.040457 4.895232 45 1 0 -0.216981 10.040603 6.170884 46 1 0 -0.481232 6.480038 3.599416 47 1 0 -2.257780 6.484794 3.584395 48 1 0 -1.358183 7.417789 2.375892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887256 0.000000 3 F 8.721558 5.419562 0.000000 4 O 4.658214 4.243113 4.785010 0.000000 5 N 5.461145 3.881375 5.531600 2.831719 0.000000 6 N 5.962193 5.189314 6.150096 3.098078 1.351900 7 N 7.650747 5.312309 5.446167 4.430306 2.190413 8 N 2.553767 5.240533 7.433733 2.781871 4.354472 9 N 9.372295 12.651114 13.181301 9.017106 10.068866 10 C 7.241697 5.839910 6.052685 4.033564 2.081783 11 C 6.609633 4.005567 5.077848 3.744676 1.345845 12 C 4.092951 3.019118 5.803478 2.419289 1.445468 13 C 4.034565 2.885864 4.877954 1.402183 2.486870 14 C 2.847439 3.002248 5.885486 2.439799 3.845139 15 C 3.719561 3.825824 5.624394 2.943620 5.042256 16 C 1.735061 4.210507 7.178421 2.951843 4.267835 17 C 1.718855 6.302596 9.543866 5.000880 5.918598 18 C 2.540562 6.316827 8.803654 4.096871 5.317175 19 C 8.195777 11.521095 12.269010 7.970222 9.062000 20 C 3.987302 7.597167 9.503814 4.765586 6.000511 21 C 4.705384 8.664925 10.840865 6.076089 6.969229 22 C 6.080062 9.886623 11.635983 6.955810 7.860403 23 C 6.763772 10.161017 11.227550 6.756233 7.902388 24 C 6.294247 9.272171 9.942118 5.607229 7.061212 25 C 4.977155 7.961395 9.009523 4.480271 6.061861 26 C 5.258643 2.375596 3.621328 2.355051 2.987971 27 C 6.424936 3.624187 2.346247 2.641225 3.608998 28 C 7.593322 4.077291 1.342273 4.025699 4.613164 29 C 7.832239 3.615396 2.349357 4.938583 5.086875 30 C 6.910445 2.342836 3.606442 4.791438 4.664804 31 C 5.587575 1.356047 4.063795 3.681371 3.653334 32 H 8.033956 6.915047 6.699441 4.765157 3.123134 33 H 6.783186 3.386720 4.832556 4.212768 2.134650 34 H 4.158475 4.786163 5.732919 0.972466 3.187768 35 H 2.844412 2.275824 6.217750 3.355595 4.123085 36 H 2.455653 7.210923 10.622354 6.063578 6.842576 37 H 4.431961 8.664857 11.358962 6.577432 7.220811 38 H 6.779753 10.739089 12.674708 7.973631 8.699364 39 H 7.117679 9.720308 9.790999 5.792709 7.388770 40 H 4.915717 7.359192 8.017322 3.639635 5.584559 41 H 6.570275 4.512073 2.588986 2.241270 3.722512 42 H 8.866012 4.502246 2.592329 5.981473 6.049799 43 H 7.346402 2.554135 4.505238 5.760806 5.398376 44 H 4.135669 2.323620 6.133856 3.358779 2.077039 45 H 3.530778 3.857310 6.743301 2.718507 2.041048 46 H 4.213359 4.665360 5.513331 2.600463 5.154331 47 H 3.471876 4.403667 6.599970 3.930344 5.953172 48 H 4.613130 3.498741 4.900903 3.333451 5.240614 6 7 8 9 10 6 N 0.000000 7 N 2.262426 0.000000 8 N 4.436386 6.398804 0.000000 9 N 9.068822 11.142487 7.645293 0.000000 10 C 1.319749 1.359457 5.718165 9.826989 0.000000 11 C 2.204400 1.319405 5.629134 11.229858 2.086138 12 C 2.432281 3.600586 3.339326 9.957853 3.469462 13 C 3.305805 4.368096 2.959842 9.986783 4.271705 14 C 4.623688 5.865320 2.475954 10.059105 5.719326 15 C 5.742467 6.869868 3.184673 10.405724 6.751676 16 C 4.730445 6.420158 1.301998 8.905758 5.989100 17 C 6.037880 8.043753 2.304886 7.783060 7.356291 18 C 5.232499 7.345884 1.379499 6.884183 6.535656 19 C 8.130563 10.265867 6.483494 1.179286 8.977890 20 C 5.585962 7.816307 2.463168 5.409379 6.807120 21 C 6.467460 8.724088 3.726303 4.850701 7.650519 22 C 7.167583 9.421290 4.870635 3.527025 8.239350 23 C 7.088093 9.291585 5.080044 2.615685 8.059384 24 C 6.289515 8.440512 4.246213 3.530448 7.257491 25 C 5.487923 7.664195 2.867219 4.853971 6.591576 26 C 4.022006 4.288351 4.426821 11.335560 4.615633 27 C 4.376485 4.338053 5.197971 11.522262 4.701111 28 C 5.445637 4.882566 6.549238 12.839929 5.526412 29 C 6.134035 5.354671 7.215737 13.916602 6.205981 30 C 5.887402 5.310570 6.685688 13.771793 6.141253 31 C 4.899260 4.798310 5.353390 12.545628 5.395972 32 H 2.098385 2.150394 6.345574 9.521590 1.080540 33 H 3.232441 2.146906 6.111121 12.176507 3.146008 34 H 3.209912 4.938591 1.962012 8.152955 4.315961 35 H 5.106080 6.115060 3.317166 10.950849 6.145824 36 H 6.905436 8.940158 3.347116 7.739691 8.213055 37 H 6.836944 9.054366 4.065581 5.653175 8.049037 38 H 7.986162 10.225000 5.828373 3.503200 9.028001 39 H 6.549182 8.577535 4.886449 3.509576 7.389570 40 H 5.103338 7.159685 2.521935 5.667636 6.176435 41 H 4.165906 4.396397 4.950053 10.727490 4.496335 42 H 7.073044 6.065942 8.290710 14.921130 7.018901 43 H 6.682720 5.995710 7.441852 14.675948 6.915399 44 H 3.256411 3.977675 4.037809 10.873317 4.123728 45 H 2.504448 4.191505 2.724456 9.108259 3.741887 46 H 5.629520 6.880809 3.005772 9.685998 6.618222 47 H 6.646627 7.870148 3.486930 10.606361 7.721059 48 H 6.079949 6.861895 4.187513 11.362714 6.941726 11 12 13 14 15 11 C 0.000000 12 C 2.525134 0.000000 13 C 3.336262 1.553628 0.000000 14 C 4.762321 2.551557 1.564320 0.000000 15 C 5.833893 3.922059 2.559281 1.535395 0.000000 16 C 5.436473 2.965248 2.521867 1.506208 2.487760 17 C 7.208713 4.766973 4.810990 3.916896 4.687386 18 C 6.645426 4.346157 4.258992 3.669808 4.363333 19 C 10.263102 8.869784 8.889686 8.912400 9.288024 20 C 7.335116 5.305174 5.263757 4.932769 5.500599 21 C 8.304941 6.324919 6.493920 6.138315 6.791940 22 C 9.163978 7.392390 7.554591 7.334596 7.908537 23 C 9.155345 7.583002 7.588347 7.530219 7.951564 24 C 8.283579 6.757292 6.569055 6.590469 6.888086 25 C 7.330650 5.575958 5.322996 5.231396 5.575869 26 C 3.218268 2.512429 1.526212 2.536868 3.005948 27 C 3.591040 3.568665 2.532269 3.625404 3.677581 28 C 4.231498 4.703497 3.806191 4.776172 4.684045 29 C 4.548521 5.062248 4.349739 5.131978 5.132221 30 C 4.254414 4.380362 3.848674 4.428547 4.671682 31 C 3.596210 3.105274 2.562959 3.126514 3.637172 32 H 3.129134 4.455251 5.201460 6.626863 7.604946 33 H 1.080592 2.860079 3.521198 4.817198 5.831504 34 H 4.309493 2.635711 1.924575 2.510954 3.101195 35 H 4.891574 2.756973 2.166661 1.092598 2.155744 36 H 8.132979 5.724361 5.869663 4.953773 5.688046 37 H 8.552711 6.476553 6.782911 6.303269 7.070183 38 H 9.993991 8.245753 8.511538 8.264603 8.889418 39 H 8.527360 7.218091 6.912814 7.066350 7.227082 40 H 6.794049 5.108363 4.617964 4.608913 4.797101 41 H 3.880351 3.807284 2.722725 3.865425 3.822268 42 H 5.373718 6.107018 5.432561 6.183761 6.100379 43 H 4.918051 5.062165 4.697668 5.103737 5.387989 44 H 2.748933 1.090750 2.189329 2.817039 4.235388 45 H 3.312124 1.090512 2.180590 2.757122 4.192352 46 H 5.998746 4.213703 2.776421 2.167600 1.091812 47 H 6.796437 4.718805 3.511484 2.173161 1.092584 48 H 5.800866 4.244976 2.823245 2.173529 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.431999 0.000000 18 C 2.226493 1.365959 0.000000 19 C 7.736097 6.617506 5.704898 0.000000 20 C 3.596247 2.537931 1.474871 4.230097 0.000000 21 C 4.716897 3.035198 2.503812 3.720772 1.399687 22 C 5.972461 4.412718 3.775856 2.454136 2.420766 23 C 6.316790 5.205530 4.268501 1.436401 2.793696 24 C 5.537039 4.940446 3.764573 2.455530 2.420357 25 C 4.154600 3.757541 2.486571 3.722513 1.399197 26 C 3.865853 6.241547 5.752330 10.267412 6.755865 27 C 4.882420 7.244397 6.564980 10.520049 7.379265 28 C 6.138059 8.536917 7.918737 11.858837 8.761324 29 C 6.583779 8.987190 8.555194 12.895749 9.547962 30 C 5.871717 8.205488 7.954254 12.699515 9.081668 31 C 4.524994 6.839479 6.595625 11.452083 7.746446 32 H 6.779725 7.964355 7.055986 8.770172 7.115549 33 H 5.700116 7.612764 7.182860 11.178837 8.024604 34 H 2.483769 4.227230 3.206771 7.079236 3.795821 35 H 2.119993 4.264420 4.328103 9.790713 5.698374 36 H 3.490711 1.079665 2.207648 6.614312 2.938855 37 H 4.822660 2.752268 2.728739 4.585879 2.160162 38 H 6.860172 5.079224 4.649920 2.673016 3.404125 39 H 6.178728 5.877650 4.633573 2.675550 3.403573 40 H 3.775539 4.023086 2.684802 4.596496 2.149503 41 H 4.904790 7.151175 6.297377 9.768738 6.925841 42 H 7.649052 10.054876 9.633321 13.916362 10.620587 43 H 6.513912 8.760023 8.649764 13.585665 9.851596 44 H 3.362382 5.095069 4.948970 9.769108 6.051606 45 H 2.568944 3.915647 3.493202 8.006514 4.404704 46 H 2.772214 4.813272 4.209381 8.605733 5.112191 47 H 2.698561 4.505027 4.419051 9.478769 5.615463 48 H 3.440209 5.718721 5.415875 10.261290 6.544120 21 22 23 24 25 21 C 0.000000 22 C 1.385608 0.000000 23 C 2.407964 1.399092 0.000000 24 C 2.786809 2.423913 1.398481 0.000000 25 C 2.412627 2.787699 2.408495 1.386252 0.000000 26 C 8.010111 9.047038 9.005658 7.913225 6.711356 27 C 8.692886 9.597009 9.357327 8.152217 7.075613 28 C 10.075985 10.981030 10.720051 9.495768 8.442702 29 C 10.823530 11.827771 11.694587 10.527144 9.393379 30 C 10.290953 11.394560 11.423631 10.350880 9.129022 31 C 8.932514 10.059785 10.147618 9.124537 7.871033 32 H 7.866990 8.284855 7.998579 7.252372 6.781778 33 H 9.025515 9.971492 10.019171 9.127227 8.091034 34 H 5.112788 5.993455 5.828626 4.716283 3.541210 35 H 6.791682 8.059539 8.385602 7.534113 6.162381 36 H 2.941217 4.261826 5.274193 5.281673 4.281184 37 H 1.084627 2.133908 3.386108 3.871146 3.400188 38 H 2.147908 1.083965 2.155412 3.405194 3.871630 39 H 3.870809 3.405357 2.154904 1.084013 2.148123 40 H 3.393614 3.871247 3.391847 2.143554 1.083563 41 H 8.259318 9.049034 8.676932 7.418192 6.442646 42 H 11.902059 12.895552 12.735009 11.548262 10.435929 43 H 11.012657 12.168184 12.281424 11.256086 10.001932 44 H 6.987844 8.135369 8.452937 7.699703 6.480408 45 H 5.324221 6.408642 6.701698 5.998634 4.828368 46 H 6.470538 7.459044 7.332342 6.172383 4.939509 47 H 6.820564 7.979583 8.125591 7.152654 5.834646 48 H 7.848805 8.952301 8.947609 7.834487 6.551081 26 27 28 29 30 26 C 0.000000 27 C 1.393513 0.000000 28 C 2.406027 1.385577 0.000000 29 C 2.823979 2.428322 1.385234 0.000000 30 C 2.442511 2.786137 2.381929 1.390374 0.000000 31 C 1.394704 2.379127 2.721549 2.393511 1.384105 32 H 5.591382 5.540494 6.335866 7.103562 7.144360 33 H 3.024673 3.488943 3.865822 3.869276 3.445008 34 H 3.197513 3.607096 4.991972 5.875952 5.635992 35 H 2.751774 4.030727 4.988893 5.045924 4.092747 36 H 7.294316 8.319096 9.606256 10.025361 9.198637 37 H 8.306073 9.128965 10.496605 11.128933 10.472123 38 H 10.017903 10.612846 11.997299 12.813086 12.333736 39 H 8.141591 8.196651 9.488609 10.613692 10.578779 40 H 5.907156 6.155997 7.502320 8.503515 8.331080 41 H 2.145030 1.081631 2.146824 3.403017 3.867666 42 H 3.906937 3.403550 2.146318 1.083171 2.163024 43 H 3.409416 3.869101 3.378806 2.163075 1.083479 44 H 2.743044 3.982812 4.916409 4.971572 4.042639 45 H 3.461302 4.473646 5.693879 6.119687 5.425110 46 H 3.334102 3.674836 4.772207 5.484552 5.261498 47 H 4.012621 4.737640 5.664590 5.995651 5.439127 48 H 2.670527 3.196316 3.952120 4.277789 3.893319 31 32 33 34 35 31 C 0.000000 32 H 6.437225 0.000000 33 H 2.989828 4.160174 0.000000 34 H 4.436545 4.951070 4.877867 0.000000 35 H 2.818597 7.127015 4.743594 3.510468 0.000000 36 H 7.835381 8.772109 8.544337 5.266077 5.209658 37 H 9.092692 8.332989 9.208819 5.645439 6.803217 38 H 10.984889 9.030023 10.806969 7.014578 8.926791 39 H 9.427747 7.292805 9.395305 4.996501 8.072562 40 H 7.130340 6.434402 7.511767 2.762476 5.623340 41 H 3.366568 5.192699 4.057862 3.163885 4.512906 42 H 3.386829 7.869747 4.632993 6.928814 6.053379 43 H 2.134976 7.936930 3.980143 6.557836 4.566349 44 H 2.807526 5.157620 2.721151 3.623411 2.577548 45 H 4.107468 4.588094 3.807250 2.526473 3.068739 46 H 4.269518 7.364252 6.151465 2.669544 3.061002 47 H 4.445450 8.571565 6.762896 3.918627 2.517169 48 H 3.093832 7.837205 5.635194 3.761020 2.474390 36 37 38 39 40 36 H 0.000000 37 H 2.332668 0.000000 38 H 4.727867 2.459547 0.000000 39 H 6.293167 4.955093 4.299201 0.000000 40 H 4.747107 4.295710 4.955184 2.474324 0.000000 41 H 8.227010 8.807327 10.087642 7.359466 5.476996 42 H 11.089024 12.212058 13.885175 11.594639 9.526582 43 H 9.703398 11.109368 13.074897 11.537075 9.246614 44 H 5.984472 6.993276 8.932181 8.221794 6.061460 45 H 4.821015 5.432447 7.222412 6.571447 4.535701 46 H 5.825240 6.906478 8.486479 6.395298 4.051865 47 H 5.398264 7.009519 8.914171 7.565951 5.163755 48 H 6.717211 8.128404 9.943082 8.097882 5.708937 41 42 43 44 45 41 H 0.000000 42 H 4.287226 0.000000 43 H 4.950700 2.521042 0.000000 44 H 4.466120 5.968558 4.521567 0.000000 45 H 4.544394 7.175068 6.078446 1.773514 0.000000 46 H 3.507003 6.445064 6.098850 4.762798 4.399989 47 H 4.900496 6.915547 6.023971 4.921073 4.847532 48 H 3.546613 5.179247 4.596732 4.432633 4.752206 46 47 48 46 H 0.000000 47 H 1.776619 0.000000 48 H 1.773536 1.772071 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324510 0.0731263 0.0655059 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5884890447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5460406497 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000259 0.000056 -0.000041 Rot= 1.000000 -0.000011 -0.000021 0.000005 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3449 1081. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2266 854. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98627234 A.U. after 11 cycles NFock= 11 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 -0.000007065 -0.000055200 0.000012917 2 9 0.000017393 0.000031479 0.000015756 3 9 0.000005817 0.000020014 0.000011282 4 8 -0.000053157 -0.000052974 0.000041546 5 7 -0.000010833 0.000002950 -0.000011570 6 7 -0.000004253 0.000008300 0.000015250 7 7 0.000003436 -0.000019395 -0.000014394 8 7 0.000022357 0.000044765 0.000025139 9 7 -0.030911232 0.017632570 -0.027987939 10 6 0.000004454 -0.000003150 -0.000004326 11 6 0.000001465 0.000004235 0.000000271 12 6 0.000076099 0.000003627 -0.000025470 13 6 0.000007121 -0.000067579 -0.000077836 14 6 -0.000037898 0.000030846 0.000005143 15 6 0.000006288 0.000005660 -0.000014800 16 6 0.000065433 0.000017056 0.000014663 17 6 -0.000008379 0.000017525 0.000016802 18 6 -0.000019460 0.000004479 0.000033735 19 6 0.030261076 -0.017343649 0.027429074 20 6 0.000023927 0.000148083 -0.000089231 21 6 0.000045240 -0.000083353 0.000140226 22 6 -0.000382724 0.000195434 0.000188093 23 6 0.000738399 -0.000394398 0.000659731 24 6 0.000063310 -0.000072900 -0.000472575 25 6 0.000162380 -0.000014151 0.000041233 26 6 0.000057824 0.000073966 0.000031824 27 6 -0.000009160 -0.000013194 -0.000004653 28 6 0.000016456 0.000017533 0.000005381 29 6 -0.000035481 -0.000057942 -0.000024851 30 6 -0.000014771 -0.000029855 -0.000013309 31 6 -0.000057507 -0.000095224 -0.000037860 32 1 -0.000003126 0.000004237 0.000006500 33 1 -0.000004915 0.000013457 0.000011040 34 1 0.000022631 0.000025722 -0.000000896 35 1 -0.000032334 -0.000032430 0.000032913 36 1 -0.000014219 -0.000023579 -0.000008912 37 1 0.000009996 -0.000021985 0.000010478 38 1 0.000005232 0.000004941 -0.000014154 39 1 -0.000017497 -0.000007549 0.000003935 40 1 0.000007390 -0.000016769 0.000008560 41 1 0.000018221 0.000030470 0.000010361 42 1 0.000026266 0.000048361 0.000020876 43 1 0.000001649 0.000004691 0.000003148 44 1 -0.000010508 -0.000006822 0.000011599 45 1 -0.000021422 0.000012041 0.000003341 46 1 -0.000000813 0.000000482 0.000000706 47 1 -0.000006772 0.000006006 -0.000011639 48 1 -0.000006332 0.000003168 0.000002892 ------------------------------------------------------------------- Cartesian Forces: Max 0.030911232 RMS 0.005283879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045274015 RMS 0.002808733 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 169 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 173 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312545 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27879 0.00002 0.00000 0.00002 0.00002 3.27881 R2 3.24817 -0.00003 0.00000 -0.00004 -0.00004 3.24813 R3 2.56256 0.00000 0.00000 0.00000 0.00000 2.56256 R4 2.53653 -0.00001 0.00000 -0.00001 -0.00001 2.53652 R5 2.64974 0.00000 0.00000 0.00000 0.00000 2.64974 R6 1.83769 -0.00002 0.00000 -0.00002 -0.00002 1.83768 R7 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R8 2.54328 0.00000 0.00000 0.00000 0.00000 2.54328 R9 2.73154 -0.00001 0.00000 -0.00001 -0.00001 2.73153 R10 2.49396 0.00000 0.00000 0.00000 0.00000 2.49396 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49331 R13 2.46042 -0.00001 0.00000 -0.00001 -0.00001 2.46041 R14 2.60688 -0.00001 0.00000 -0.00001 -0.00001 2.60686 R15 2.22853 -0.04527 0.00000 -0.05000 -0.05000 2.17853 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93593 0.00001 0.00000 0.00001 0.00001 2.93594 R19 2.06122 0.00000 0.00000 0.00000 0.00000 2.06122 R20 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R21 2.95614 0.00000 0.00000 0.00000 0.00000 2.95614 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90148 0.00000 0.00000 0.00000 0.00000 2.90148 R24 2.84632 0.00000 0.00000 0.00000 0.00000 2.84632 R25 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06468 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04028 R31 2.78710 -0.00006 0.00000 -0.00006 -0.00006 2.78704 R32 2.71441 -0.00090 0.00000 -0.00100 -0.00100 2.71341 R33 2.64503 0.00013 0.00000 0.00014 0.00014 2.64517 R34 2.64410 0.00013 0.00000 0.00014 0.00014 2.64424 R35 2.61842 -0.00015 0.00000 -0.00017 -0.00017 2.61825 R36 2.04965 -0.00001 0.00000 -0.00001 -0.00001 2.04963 R37 2.64390 0.00033 0.00000 0.00036 0.00036 2.64426 R38 2.04840 -0.00001 0.00000 -0.00002 -0.00002 2.04838 R39 2.64275 0.00034 0.00000 0.00037 0.00037 2.64312 R40 2.61964 -0.00014 0.00000 -0.00016 -0.00016 2.61948 R41 2.04849 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R42 2.04764 -0.00001 0.00000 -0.00001 -0.00001 2.04763 R43 2.63336 0.00000 0.00000 0.00000 0.00000 2.63336 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00000 0.00000 0.00000 0.00000 2.61771 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61558 0.00000 0.00000 0.00000 0.00000 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56237 0.00001 0.00000 0.00001 0.00001 1.56237 A2 1.86552 0.00002 0.00000 0.00002 0.00002 1.86554 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10770 0.00000 0.00000 -0.00001 -0.00001 2.10769 A5 2.26047 0.00000 0.00000 0.00000 0.00000 2.26047 A6 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A7 1.78513 0.00000 0.00000 0.00000 0.00000 1.78513 A8 1.95879 -0.00002 0.00000 -0.00002 -0.00002 1.95877 A9 2.01089 0.00000 0.00000 0.00000 0.00000 2.01089 A10 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15017 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A14 2.20984 0.00000 0.00000 0.00000 0.00000 2.20984 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95450 A16 1.90522 0.00000 0.00000 0.00000 0.00000 1.90522 A17 1.85610 0.00000 0.00000 0.00000 0.00000 1.85610 A18 1.92945 -0.00001 0.00000 -0.00001 -0.00001 1.92944 A19 1.91768 0.00001 0.00000 0.00001 0.00001 1.91769 A20 1.89881 -0.00001 0.00000 -0.00001 -0.00001 1.89879 A21 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A22 1.92934 0.00001 0.00000 0.00001 0.00001 1.92935 A23 1.86737 0.00001 0.00000 0.00001 0.00001 1.86738 A24 1.91704 -0.00002 0.00000 -0.00002 -0.00002 1.91702 A25 1.90805 -0.00001 0.00000 -0.00002 -0.00002 1.90803 A26 1.92569 0.00002 0.00000 0.00002 0.00002 1.92571 A27 1.94265 0.00000 0.00000 -0.00001 -0.00001 1.94264 A28 1.92717 0.00002 0.00000 0.00002 0.00002 1.92719 A29 1.88410 0.00001 0.00000 0.00001 0.00001 1.88411 A30 1.91548 -0.00001 0.00000 -0.00001 -0.00001 1.91546 A31 1.90357 -0.00001 0.00000 -0.00001 -0.00001 1.90356 A32 1.88970 0.00000 0.00000 0.00000 0.00000 1.88970 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92059 A34 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A35 1.92827 -0.00001 0.00000 -0.00001 -0.00001 1.92826 A36 1.89968 0.00000 0.00000 0.00000 0.00000 1.89968 A37 1.89520 0.00000 0.00000 0.00000 0.00000 1.89520 A38 1.89192 -0.00001 0.00000 -0.00001 -0.00001 1.89191 A39 1.98445 0.00000 0.00000 0.00000 0.00000 1.98445 A40 2.14268 -0.00002 0.00000 -0.00002 -0.00002 2.14266 A41 2.15600 0.00001 0.00000 0.00002 0.00002 2.15602 A42 1.92624 -0.00002 0.00000 -0.00002 -0.00002 1.92622 A43 2.11137 0.00000 0.00000 0.00000 0.00000 2.11137 A44 2.24537 0.00002 0.00000 0.00002 0.00002 2.24539 A45 1.99281 0.00003 0.00000 0.00003 0.00003 1.99284 A46 2.08149 -0.00001 0.00000 -0.00001 -0.00001 2.08148 A47 2.20887 -0.00002 0.00000 -0.00002 -0.00002 2.20885 A48 2.11418 -0.00004 0.00000 -0.00005 -0.00005 2.11414 A49 2.09060 -0.00005 0.00000 -0.00006 -0.00006 2.09054 A50 2.07839 0.00009 0.00000 0.00010 0.00010 2.07849 A51 2.10684 0.00002 0.00000 0.00002 0.00002 2.10686 A52 2.09920 0.00001 0.00000 0.00001 0.00001 2.09921 A53 2.07695 -0.00002 0.00000 -0.00003 -0.00003 2.07692 A54 2.08914 -0.00010 0.00000 -0.00011 -0.00011 2.08903 A55 2.10081 0.00005 0.00000 0.00005 0.00005 2.10087 A56 2.09317 0.00005 0.00000 0.00005 0.00005 2.09323 A57 2.09222 -0.00003 0.00000 -0.00004 -0.00004 2.09218 A58 2.09493 -0.00004 0.00000 -0.00004 -0.00004 2.09489 A59 2.09603 0.00007 0.00000 0.00008 0.00008 2.09611 A60 2.08986 -0.00010 0.00000 -0.00011 -0.00011 2.08975 A61 2.09318 0.00005 0.00000 0.00005 0.00005 2.09323 A62 2.10014 0.00005 0.00000 0.00006 0.00006 2.10020 A63 2.10606 0.00001 0.00000 0.00001 0.00001 2.10607 A64 2.08391 0.00001 0.00000 0.00001 0.00001 2.08392 A65 2.09322 -0.00002 0.00000 -0.00002 -0.00002 2.09319 A66 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A67 2.13993 0.00000 0.00000 0.00000 0.00000 2.13993 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04449 A69 2.09333 0.00000 0.00000 0.00000 0.00000 2.09333 A70 2.08755 0.00000 0.00000 0.00000 0.00000 2.08755 A71 2.10228 0.00000 0.00000 0.00000 0.00000 2.10228 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 A74 2.13665 0.00000 0.00000 0.00000 0.00000 2.13664 A75 2.06337 0.00000 0.00000 0.00000 0.00000 2.06337 A76 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A77 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 A78 2.08112 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00001 -3.07763 D13 0.06818 0.00001 0.00000 0.00001 0.00001 0.06819 D14 -1.60453 -0.00001 0.00000 -0.00001 -0.00001 -1.60454 D15 2.53621 0.00000 0.00000 0.00000 0.00000 2.53621 D16 0.49042 0.00001 0.00000 0.00001 0.00001 0.49043 D17 1.45794 -0.00001 0.00000 -0.00001 -0.00001 1.45793 D18 -0.68450 0.00000 0.00000 0.00000 0.00000 -0.68450 D19 -2.73029 0.00001 0.00000 0.00001 0.00001 -2.73028 D20 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00292 D21 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D22 -0.00177 0.00001 0.00000 0.00001 0.00001 -0.00176 D23 -3.13659 0.00001 0.00000 0.00001 0.00001 -3.13658 D24 0.00589 -0.00001 0.00000 -0.00001 -0.00001 0.00588 D25 -3.14013 -0.00001 0.00000 -0.00001 -0.00001 -3.14014 D26 -0.00855 0.00004 0.00000 0.00004 0.00004 -0.00851 D27 -3.13958 0.00009 0.00000 0.00010 0.00010 -3.13948 D28 0.01565 -0.00006 0.00000 -0.00006 -0.00006 0.01559 D29 -3.13197 -0.00014 0.00000 -0.00016 -0.00016 -3.13213 D30 0.92884 0.00000 0.00000 0.00001 0.00001 0.92884 D31 3.05353 0.00001 0.00000 0.00001 0.00001 3.05353 D32 -1.11438 0.00000 0.00000 0.00001 0.00001 -1.11437 D33 3.05746 0.00001 0.00000 0.00001 0.00001 3.05747 D34 -1.10103 0.00001 0.00000 0.00001 0.00001 -1.10103 D35 1.01425 0.00001 0.00000 0.00001 0.00001 1.01425 D36 -1.12976 -0.00001 0.00000 -0.00001 -0.00001 -1.12977 D37 0.99493 -0.00001 0.00000 -0.00001 -0.00001 0.99492 D38 3.11021 -0.00001 0.00000 -0.00001 -0.00001 3.11020 D39 -1.02824 -0.00004 0.00000 -0.00005 -0.00005 -1.02829 D40 1.10373 -0.00005 0.00000 -0.00005 -0.00005 1.10367 D41 -3.11679 -0.00004 0.00000 -0.00004 -0.00004 -3.11683 D42 3.13842 -0.00004 0.00000 -0.00004 -0.00004 3.13838 D43 -1.01279 -0.00005 0.00000 -0.00005 -0.00005 -1.01284 D44 1.04988 -0.00003 0.00000 -0.00004 -0.00004 1.04984 D45 1.03378 -0.00002 0.00000 -0.00002 -0.00002 1.03375 D46 -3.11744 -0.00003 0.00000 -0.00003 -0.00003 -3.11747 D47 -1.05477 -0.00001 0.00000 -0.00001 -0.00001 -1.05478 D48 -0.02640 -0.00006 0.00000 -0.00007 -0.00007 -0.02646 D49 -3.13427 -0.00006 0.00000 -0.00007 -0.00007 -3.13434 D50 2.04710 -0.00006 0.00000 -0.00007 -0.00007 2.04703 D51 -1.06078 -0.00007 0.00000 -0.00007 -0.00007 -1.06085 D52 -2.12606 -0.00008 0.00000 -0.00009 -0.00009 -2.12616 D53 1.04925 -0.00009 0.00000 -0.00010 -0.00010 1.04915 D54 1.00300 0.00000 0.00000 0.00000 0.00000 1.00300 D55 3.10066 0.00001 0.00000 0.00001 0.00001 3.10067 D56 -1.08960 0.00000 0.00000 0.00000 0.00000 -1.08959 D57 -1.13573 -0.00001 0.00000 -0.00001 -0.00001 -1.13573 D58 0.96193 0.00000 0.00000 0.00000 0.00000 0.96193 D59 3.05487 -0.00001 0.00000 -0.00001 -0.00001 3.05486 D60 3.07994 0.00001 0.00000 0.00001 0.00001 3.07995 D61 -1.10558 0.00001 0.00000 0.00001 0.00001 -1.10557 D62 0.98735 0.00000 0.00000 0.00000 0.00000 0.98735 D63 2.36576 0.00001 0.00000 0.00001 0.00001 2.36577 D64 -0.78734 -0.00005 0.00000 -0.00005 -0.00005 -0.78740 D65 -1.76955 0.00001 0.00000 0.00001 0.00001 -1.76954 D66 1.36053 -0.00005 0.00000 -0.00006 -0.00006 1.36048 D67 0.30652 -0.00001 0.00000 -0.00001 -0.00001 0.30651 D68 -2.84658 -0.00007 0.00000 -0.00008 -0.00008 -2.84665 D69 -0.01538 0.00005 0.00000 0.00006 0.00006 -0.01533 D70 3.13276 0.00014 0.00000 0.00016 0.00016 3.13292 D71 3.10438 -0.00004 0.00000 -0.00005 -0.00005 3.10433 D72 -0.03067 0.00005 0.00000 0.00006 0.00006 -0.03061 D73 2.83398 0.00008 0.00000 0.00009 0.00009 2.83407 D74 -0.30135 -0.00003 0.00000 -0.00003 -0.00003 -0.30138 D75 -0.31446 -0.00002 0.00000 -0.00002 -0.00002 -0.31448 D76 2.83340 -0.00013 0.00000 -0.00014 -0.00014 2.83326 D77 3.13634 -0.00012 0.00000 -0.00013 -0.00013 3.13621 D78 -0.02647 -0.00008 0.00000 -0.00009 -0.00009 -0.02656 D79 -0.01148 -0.00001 0.00000 -0.00001 -0.00001 -0.01149 D80 3.10890 0.00002 0.00000 0.00003 0.00003 3.10893 D81 -3.14106 0.00015 0.00000 0.00016 0.00016 -3.14089 D82 -0.00236 0.00007 0.00000 0.00008 0.00008 -0.00228 D83 0.00667 0.00004 0.00000 0.00005 0.00005 0.00672 D84 -3.13781 -0.00003 0.00000 -0.00004 -0.00004 -3.13785 D85 0.00816 -0.00003 0.00000 -0.00003 -0.00003 0.00812 D86 3.13841 0.00002 0.00000 0.00002 0.00002 3.13842 D87 -3.11249 -0.00006 0.00000 -0.00007 -0.00007 -3.11256 D88 0.01776 -0.00002 0.00000 -0.00002 -0.00002 0.01774 D89 3.13683 0.00007 0.00000 0.00007 0.00007 3.13690 D90 0.00005 0.00003 0.00000 0.00004 0.00004 0.00009 D91 0.00653 0.00002 0.00000 0.00002 0.00002 0.00655 D92 -3.13025 -0.00001 0.00000 -0.00001 -0.00001 -3.13026 D93 -3.14156 -0.00003 0.00000 -0.00004 -0.00004 3.14159 D94 0.00180 -0.00002 0.00000 -0.00002 -0.00002 0.00177 D95 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D96 3.13857 0.00001 0.00000 0.00001 0.00001 3.13859 D97 0.00137 -0.00004 0.00000 -0.00004 -0.00004 0.00133 D98 -3.13732 0.00004 0.00000 0.00004 0.00004 -3.13728 D99 3.14119 -0.00005 0.00000 -0.00006 -0.00006 3.14113 D100 0.00251 0.00002 0.00000 0.00003 0.00003 0.00253 D101 -3.10886 0.00002 0.00000 0.00002 0.00002 -3.10884 D102 0.02482 -0.00002 0.00000 -0.00003 -0.00003 0.02480 D103 0.00081 0.00002 0.00000 0.00003 0.00003 0.00084 D104 3.13450 -0.00002 0.00000 -0.00002 -0.00002 3.13447 D105 -0.02662 0.00002 0.00000 0.00003 0.00003 -0.02659 D106 3.10598 0.00000 0.00000 0.00000 0.00000 3.10599 D107 -3.13547 0.00002 0.00000 0.00002 0.00002 -3.13545 D108 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D109 -3.14141 -0.00004 0.00000 -0.00005 -0.00005 -3.14146 D110 0.00180 -0.00003 0.00000 -0.00003 -0.00003 0.00177 D111 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D112 -3.13182 0.00002 0.00000 0.00002 0.00002 -3.13180 D113 3.14081 0.00002 0.00000 0.00003 0.00003 3.14084 D114 -0.00020 -0.00001 0.00000 -0.00001 -0.00001 -0.00021 D115 -0.00240 0.00001 0.00000 0.00001 0.00001 -0.00239 D116 3.13977 -0.00002 0.00000 -0.00003 -0.00003 3.13974 D117 0.00038 0.00001 0.00000 0.00001 0.00001 0.00039 D118 -3.14070 -0.00002 0.00000 -0.00002 -0.00002 -3.14073 D119 3.14138 0.00005 0.00000 0.00005 0.00005 3.14143 D120 0.00030 0.00002 0.00000 0.00002 0.00002 0.00032 D121 3.13506 -0.00004 0.00000 -0.00004 -0.00004 3.13502 D122 0.00229 -0.00002 0.00000 -0.00002 -0.00002 0.00227 D123 -0.00703 -0.00001 0.00000 -0.00001 -0.00001 -0.00704 D124 -3.13980 0.00001 0.00000 0.00002 0.00002 -3.13979 Item Value Threshold Converged? Maximum Force 0.045274 0.000002 NO RMS Force 0.002809 0.000001 NO Maximum Displacement 0.033545 0.000006 NO RMS Displacement 0.003125 0.000004 NO Predicted change in Energy=-1.185418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994720 7.917162 6.660457 2 9 0 -2.019632 10.819790 2.851399 3 9 0 2.373882 9.491469 -0.030309 4 8 0 1.073290 8.388171 4.440435 5 7 0 1.127631 11.141444 5.100144 6 7 0 2.136611 10.870853 5.958269 7 7 0 2.746105 12.490083 4.500468 8 7 0 -0.511610 7.349442 6.477132 9 7 0 3.792137 4.338442 11.995663 10 6 0 3.078650 11.704391 5.558876 11 6 0 1.512584 12.101546 4.239147 12 6 0 -0.102102 10.382921 5.142149 13 6 0 -0.066128 9.163023 4.180729 14 6 0 -1.363849 8.307957 4.359278 15 6 0 -1.365421 7.093558 3.419767 16 6 0 -1.497172 7.847018 5.787013 17 6 0 -2.212587 7.229599 8.027909 18 6 0 -0.893343 7.002108 7.756443 19 6 0 3.004828 4.787588 11.283328 20 6 0 0.107704 6.432991 8.677939 21 6 0 -0.114208 6.404611 10.059707 22 6 0 0.829417 5.862106 10.916986 23 6 0 2.021730 5.345473 10.397880 24 6 0 2.258684 5.377262 9.019787 25 6 0 1.305420 5.917237 8.170562 26 6 0 0.049331 9.657568 2.741490 27 6 0 1.168337 9.334537 1.976403 28 6 0 1.285343 9.818897 0.683528 29 6 0 0.322330 10.628413 0.103730 30 6 0 -0.799622 10.957646 0.856039 31 6 0 -0.915104 10.470586 2.146459 32 1 0 4.038753 11.751885 6.052346 33 1 0 0.869866 12.479502 3.457007 34 1 0 0.936642 7.966058 5.305779 35 1 0 -2.220837 8.943159 4.122937 36 1 0 -2.761085 7.017390 8.933336 37 1 0 -1.022335 6.826521 10.476477 38 1 0 0.653111 5.845664 11.986383 39 1 0 3.184489 4.978823 8.620793 40 1 0 1.483945 5.939842 7.102052 41 1 0 1.944245 8.711834 2.400824 42 1 0 0.449524 10.989456 -0.909546 43 1 0 -1.585113 11.586431 0.454094 44 1 0 -0.936824 11.040294 4.895498 45 1 0 -0.216631 10.040702 6.171220 46 1 0 -0.480630 6.479820 3.600106 47 1 0 -2.257182 6.484364 3.585252 48 1 0 -1.357814 7.417373 2.376595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887225 0.000000 3 F 8.721621 5.419561 0.000000 4 O 4.658224 4.243109 4.785014 0.000000 5 N 5.461168 3.881441 5.531465 2.831728 0.000000 6 N 5.962207 5.189374 6.149964 3.098093 1.351902 7 N 7.650767 5.312397 5.445931 4.430305 2.190410 8 N 2.553772 5.240553 7.433783 2.781906 4.354594 9 N 9.345218 12.625455 13.160135 8.992992 10.046324 10 C 7.241713 5.839985 6.052496 4.033571 2.081782 11 C 6.609660 4.005657 5.077656 3.744683 1.345846 12 C 4.092978 3.019158 5.803404 2.419293 1.445464 13 C 4.034585 2.885858 4.877947 1.402182 2.486873 14 C 2.847435 3.002175 5.885559 2.439808 3.845128 15 C 3.719544 3.825681 5.624535 2.943653 5.042257 16 C 1.735073 4.210483 7.178475 2.951845 4.267859 17 C 1.718836 6.302615 9.543931 5.000924 5.918733 18 C 2.540530 6.316857 8.803703 4.096917 5.317365 19 C 8.195105 11.520854 12.268780 7.969957 9.062401 20 C 3.987234 7.597245 9.503864 4.765661 6.000867 21 C 4.705323 8.665112 10.841020 6.076255 6.969722 22 C 6.079911 9.886830 11.636190 6.956018 7.861043 23 C 6.763629 10.161207 11.227663 6.756382 7.903082 24 C 6.294107 9.272222 9.942042 5.607245 7.061776 25 C 4.977080 7.961439 9.009497 4.480318 6.062295 26 C 5.258666 2.375594 3.621324 2.355054 2.987954 27 C 6.424979 3.624188 2.346244 2.641230 3.608923 28 C 7.593367 4.077292 1.342269 4.025705 4.613080 29 C 7.832265 3.615397 2.349355 4.938587 5.086833 30 C 6.910446 2.342838 3.606440 4.791440 4.664817 31 C 5.587572 1.356048 4.063793 3.681371 3.653365 32 H 8.033968 6.915121 6.699251 4.765166 3.123133 33 H 6.783219 3.386827 4.832367 4.212778 2.134652 34 H 4.158503 4.786160 5.732920 0.972457 3.187764 35 H 2.844394 2.275749 6.217840 3.355606 4.123061 36 H 2.455637 7.210961 10.622424 6.063632 6.842755 37 H 4.431908 8.665023 11.359084 6.577553 7.221210 38 H 6.779621 10.739340 12.674929 7.973846 8.700043 39 H 7.117540 9.720374 9.790946 5.792772 7.389421 40 H 4.915612 7.359143 8.017269 3.639664 5.584913 41 H 6.570339 4.512074 2.588981 2.241280 3.722391 42 H 8.866046 4.502247 2.592330 5.981477 6.049736 43 H 7.346391 2.554137 4.505236 5.760806 5.398405 44 H 4.135695 2.323668 6.133775 3.358779 2.077038 45 H 3.530800 3.857331 6.743246 2.718523 2.041048 46 H 4.213354 4.665237 5.513455 2.600504 5.154354 47 H 3.471853 4.403509 6.600130 3.930377 5.953172 48 H 4.613104 3.498555 4.901083 3.333489 5.240598 6 7 8 9 10 6 N 0.000000 7 N 2.262426 0.000000 8 N 4.436511 6.398914 0.000000 9 N 9.047833 11.123012 7.618566 0.000000 10 C 1.319749 1.359458 5.718281 9.808083 0.000000 11 C 2.204404 1.319403 5.629248 11.208287 2.086140 12 C 2.432275 3.600579 3.339442 9.933352 3.469456 13 C 3.305811 4.368091 2.959898 9.961726 4.271705 14 C 4.623681 5.865308 2.475958 10.032728 5.719318 15 C 5.742488 6.869865 3.184643 10.379647 6.751691 16 C 4.730463 6.420175 1.301990 8.878864 5.989116 17 C 6.038018 8.043890 2.304906 7.756196 7.356431 18 C 5.232709 7.346076 1.379492 6.857100 6.535862 19 C 8.131185 10.266575 6.482896 1.152827 8.978695 20 C 5.586384 7.816700 2.463124 5.382330 6.807550 21 C 6.468022 8.724650 3.726322 4.824574 7.651111 22 C 7.168345 9.422074 4.870608 3.501829 8.240187 23 C 7.088947 9.292451 5.079957 2.588699 8.060327 24 C 6.290257 8.441211 4.246070 3.505205 7.258292 25 C 5.488482 7.664690 2.867144 4.827810 6.592147 26 C 4.021997 4.288325 4.426865 11.311120 4.615617 27 C 4.376422 4.337940 5.198018 11.499168 4.701022 28 C 5.445563 4.882427 6.549283 12.817325 5.526306 29 C 6.134005 5.354606 7.215772 13.893213 6.205936 30 C 5.887423 5.310594 6.685715 13.747339 6.141278 31 C 4.899293 4.798351 5.353418 12.520708 5.396011 32 H 2.098384 2.150396 6.345688 9.504892 1.080540 33 H 3.232446 2.146904 6.111232 12.154225 3.146010 34 H 3.209907 4.938571 1.962070 8.128222 4.315946 35 H 5.106055 6.115040 3.317172 10.924244 6.145802 36 H 6.905623 8.940349 3.347138 7.713581 8.213249 37 H 6.837380 9.054820 4.065593 5.628286 8.049503 38 H 7.986955 10.225843 5.828359 3.482138 9.028885 39 H 6.550046 8.578362 4.886334 3.488420 7.390521 40 H 5.103830 7.160093 2.521851 5.642665 6.176932 41 H 4.165787 4.396208 4.950114 10.705242 4.496172 42 H 7.072992 6.065840 8.290748 14.898103 7.018826 43 H 6.682755 5.995763 7.441873 14.651142 6.915446 44 H 3.256408 3.977676 4.037916 10.848514 4.123727 45 H 2.504446 4.191502 2.724606 9.083509 3.741885 46 H 5.629570 6.880824 3.005741 9.660611 6.618262 47 H 6.646647 7.870144 3.486883 10.579899 7.721073 48 H 6.079960 6.861878 4.187491 11.337031 6.941732 11 12 13 14 15 11 C 0.000000 12 C 2.525133 0.000000 13 C 3.336265 1.553633 0.000000 14 C 4.762312 2.551543 1.564320 0.000000 15 C 5.833887 3.922051 2.559279 1.535397 0.000000 16 C 5.436500 2.965278 2.521885 1.506209 2.487752 17 C 7.208848 4.767095 4.811051 3.916895 4.687341 18 C 6.645610 4.346320 4.259058 3.669789 4.363253 19 C 10.263589 8.869884 8.889437 8.911835 9.287204 20 C 7.335468 5.305448 5.263857 4.932727 5.500438 21 C 8.305447 6.325305 6.494115 6.138341 6.791832 22 C 9.164653 7.392850 7.554814 7.334585 7.908355 23 C 9.156077 7.583485 7.588530 7.530151 7.951267 24 C 8.284152 6.757663 6.569110 6.590301 6.887672 25 C 7.331073 5.576266 5.323067 5.231294 5.575588 26 C 3.218247 2.512416 1.526210 2.536882 3.005949 27 C 3.590940 3.568623 2.532266 3.625455 3.677665 28 C 4.231377 4.703449 3.806187 4.776222 4.684125 29 C 4.548461 5.062221 4.349735 5.131998 5.132232 30 C 4.254436 4.380363 3.848669 4.428531 4.671617 31 C 3.596254 3.105289 2.562955 3.126485 3.637089 32 H 3.129135 4.455244 5.201462 6.626857 7.604971 33 H 1.080592 2.860083 3.521206 4.817194 5.831490 34 H 4.309487 2.635714 1.924580 2.510979 3.101256 35 H 4.891559 2.756946 2.166669 1.092597 2.155738 36 H 8.133161 5.724517 5.869737 4.953771 5.687981 37 H 8.553128 6.476872 6.783068 6.303286 7.070090 38 H 9.994720 8.246247 8.511780 8.264608 8.889242 39 H 8.528029 7.218512 6.912901 7.066189 7.226649 40 H 6.794383 5.108592 4.617980 4.608764 4.796787 41 H 3.880195 3.807221 2.722725 3.865507 3.822428 42 H 5.373628 6.106979 5.432556 6.183791 6.100410 43 H 4.918098 5.062175 4.697662 5.103705 5.387892 44 H 2.748936 1.090751 2.189328 2.817011 4.235351 45 H 3.312125 1.090512 2.180602 2.757108 4.192357 46 H 5.998757 4.213713 2.776421 2.167603 1.091812 47 H 6.796429 4.718797 3.511485 2.173166 1.092584 48 H 5.800842 4.244948 2.823234 2.173524 1.092301 16 17 18 19 20 16 C 0.000000 17 C 2.432003 0.000000 18 C 2.226463 1.365961 0.000000 19 C 7.735476 6.616841 5.704274 0.000000 20 C 3.596186 2.537888 1.474837 4.229507 0.000000 21 C 4.716889 3.035129 2.503813 3.720268 1.399762 22 C 5.972396 4.412550 3.775783 2.453815 2.420767 23 C 6.316684 5.205395 4.268404 1.435874 2.793633 24 C 5.536874 4.940368 3.764497 2.455211 2.420359 25 C 4.154502 3.757529 2.486564 3.722015 1.399271 26 C 3.865873 6.241597 5.752379 10.267164 6.755941 27 C 4.882458 7.244455 6.565030 10.519805 7.379329 28 C 6.138099 8.536974 7.918782 11.858603 8.761382 29 C 6.583802 8.987233 8.555231 12.895520 9.548021 30 C 5.871719 8.205518 7.954285 12.699283 9.081733 31 C 4.524991 6.839511 6.595661 11.451843 7.746518 32 H 6.779739 7.964494 7.056196 8.771180 7.116005 33 H 5.700149 7.612893 7.183029 11.179217 8.024919 34 H 2.483788 4.227293 3.206836 7.078923 3.795905 35 H 2.119992 4.264407 4.328082 9.790176 5.698342 36 H 3.490718 1.079667 2.207662 6.613639 2.938826 37 H 4.822651 2.752210 2.728746 4.585444 2.160230 38 H 6.860126 5.079077 4.649868 2.672897 3.404148 39 H 6.178576 5.877579 4.633519 2.675433 3.403598 40 H 3.775407 4.023063 2.684797 4.596068 2.149571 41 H 4.904848 7.151249 6.297439 9.768491 6.925907 42 H 7.649081 10.054923 9.633360 13.916139 10.620645 43 H 6.513905 8.760044 8.649790 13.585438 9.851660 44 H 3.362410 5.095191 4.949127 9.769203 6.051871 45 H 2.568978 3.915793 3.493412 8.006663 4.405044 46 H 2.772210 4.813240 4.209306 8.604880 5.112017 47 H 2.698554 4.504949 4.418931 9.477773 5.615228 48 H 3.440199 5.718675 5.415805 10.260521 6.543981 21 22 23 24 25 21 C 0.000000 22 C 1.385520 0.000000 23 C 2.407979 1.399282 0.000000 24 C 2.787023 2.424302 1.398677 0.000000 25 C 2.412830 2.787914 2.408517 1.386170 0.000000 26 C 8.010293 9.047254 9.005822 7.913234 6.711384 27 C 8.693054 9.597222 9.357467 8.152186 7.075616 28 C 10.076152 10.981245 10.720188 9.495722 8.442692 29 C 10.823704 11.827989 11.694740 10.527114 9.393372 30 C 10.291134 11.394777 11.423801 10.350879 9.129030 31 C 8.932698 10.060000 10.147794 9.124556 7.871058 32 H 7.867615 8.285774 7.999635 7.253287 6.782409 33 H 9.025982 9.972104 10.019824 9.127713 8.091393 34 H 5.112948 5.993643 5.828754 4.716303 3.541278 35 H 6.791713 8.059532 8.385561 7.533981 6.162303 36 H 2.941117 4.261602 5.274042 5.281626 4.281195 37 H 1.084620 2.133807 3.386150 3.871354 3.400366 38 H 2.147855 1.083957 2.155609 3.405577 3.871836 39 H 3.871014 3.405739 2.155106 1.084005 2.148075 40 H 3.393793 3.871457 3.391898 2.143461 1.083558 41 H 8.259480 9.049244 8.677056 7.418148 6.442651 42 H 11.902232 12.895771 12.735158 11.548222 10.435916 43 H 11.012839 12.168400 12.281602 11.256094 10.001941 44 H 6.988227 8.135820 8.453416 7.700063 6.480697 45 H 5.324658 6.409148 6.702245 5.999099 4.828766 46 H 6.470423 7.458856 7.332003 6.171905 4.939185 47 H 6.820357 7.979263 8.125150 7.152125 5.834282 48 H 7.848723 8.952157 8.947351 7.834099 6.550823 26 27 28 29 30 26 C 0.000000 27 C 1.393514 0.000000 28 C 2.406026 1.385576 0.000000 29 C 2.823977 2.428322 1.385235 0.000000 30 C 2.442508 2.786137 2.381930 1.390374 0.000000 31 C 1.394702 2.379128 2.721550 2.393511 1.384105 32 H 5.591370 5.540412 6.335765 7.103522 7.144389 33 H 3.024657 3.488849 3.865698 3.869211 3.445035 34 H 3.197516 3.607099 4.991975 5.875954 5.635991 35 H 2.751807 4.030792 4.988963 5.045969 4.092753 36 H 7.294378 8.319161 9.606319 10.025412 9.198679 37 H 8.306222 9.129099 10.496740 11.129079 10.472279 38 H 10.018144 10.613076 11.997535 12.813335 12.333992 39 H 8.141626 8.196647 9.488585 10.613679 10.578793 40 H 5.907123 6.155959 7.502263 8.503443 8.331008 41 H 2.145033 1.081631 2.146822 3.403016 3.867665 42 H 3.906935 3.403550 2.146319 1.083171 2.163023 43 H 3.409413 3.869100 3.378807 2.163075 1.083479 44 H 2.743024 3.982765 4.916353 4.971535 4.042633 45 H 3.461297 4.473621 5.693846 6.119666 5.425109 46 H 3.334092 3.674904 4.772267 5.484544 5.261425 47 H 4.012626 4.737728 5.664680 5.995667 5.439056 48 H 2.670521 3.196421 3.952224 4.277801 3.893225 31 32 33 34 35 31 C 0.000000 32 H 6.437265 0.000000 33 H 2.989882 4.160176 0.000000 34 H 4.436545 4.951055 4.877868 0.000000 35 H 2.818588 7.126994 4.743588 3.510487 0.000000 36 H 7.835427 8.772306 8.544510 5.266149 5.209645 37 H 9.092850 8.333472 9.209212 5.645552 6.803238 38 H 10.985141 9.030992 10.807638 7.014765 8.926805 39 H 9.427785 7.293905 9.395869 4.996569 8.072436 40 H 7.130286 6.434964 7.512030 2.762550 5.623206 41 H 3.366569 5.192542 4.057725 3.163892 4.512992 42 H 3.386828 7.869677 4.632894 6.928816 6.053433 43 H 2.134975 7.936981 3.980198 6.557835 4.566337 44 H 2.807535 5.157619 2.721158 3.623415 2.577502 45 H 4.107477 4.588091 3.807253 2.526494 3.068697 46 H 4.269435 7.364304 6.151463 2.669623 3.060999 47 H 4.445365 8.571589 6.762880 3.918692 2.517161 48 H 3.093714 7.837224 5.635157 3.761077 2.474378 36 37 38 39 40 36 H 0.000000 37 H 2.332588 0.000000 38 H 4.727660 2.459475 0.000000 39 H 6.293115 4.955293 4.299591 0.000000 40 H 4.747104 4.295857 4.955386 2.474264 0.000000 41 H 8.227089 8.807451 10.087859 7.359456 5.476984 42 H 11.089079 12.212204 13.885425 11.594615 9.526506 43 H 9.703432 11.109528 13.075157 11.537095 9.246535 44 H 5.984633 6.993607 8.932678 8.222195 6.061651 45 H 4.821198 5.432804 7.222944 6.571959 4.536017 46 H 5.825187 6.906383 8.486293 6.394793 4.051512 47 H 5.398152 7.009345 8.913852 7.565389 5.163373 48 H 6.717144 8.128330 9.942943 8.097471 5.708645 41 42 43 44 45 41 H 0.000000 42 H 4.287225 0.000000 43 H 4.950700 2.521041 0.000000 44 H 4.466059 5.968508 4.521571 0.000000 45 H 4.544355 7.175036 6.078449 1.773508 0.000000 46 H 3.507162 6.445074 6.098750 4.762781 4.400023 47 H 4.900662 6.915586 6.023862 4.921035 4.847537 48 H 3.546802 5.179283 4.596599 4.432569 4.752192 46 47 48 46 H 0.000000 47 H 1.776620 0.000000 48 H 1.773538 1.772067 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326003 0.0731737 0.0655556 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.4416557686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.3991974571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000822 0.000345 -0.000517 Rot= 1.000000 -0.000005 0.000013 0.000023 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3668 3667. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1283 222. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98703976 A.U. after 11 cycles NFock= 11 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 -0.000013785 -0.000032743 -0.000025055 2 9 0.000018985 0.000032649 0.000011748 3 9 0.000010934 0.000017955 0.000006652 4 8 -0.000047750 -0.000043410 0.000026852 5 7 -0.000006207 0.000006230 -0.000010072 6 7 -0.000005156 0.000010837 0.000010873 7 7 0.000009003 -0.000015306 -0.000013080 8 7 0.000008783 0.000057647 0.000019420 9 7 0.011177278 -0.006359666 0.010082724 10 6 0.000003010 -0.000002644 -0.000005734 11 6 -0.000000110 -0.000001161 0.000002867 12 6 0.000069791 0.000000076 -0.000024431 13 6 0.000001280 -0.000069871 -0.000070330 14 6 -0.000036548 0.000025269 0.000006523 15 6 0.000007533 0.000010985 -0.000017196 16 6 0.000033593 0.000026672 0.000007717 17 6 0.000015083 0.000004832 0.000009360 18 6 -0.000049217 0.000006128 0.000045949 19 6 -0.010987075 0.006172529 -0.009883643 20 6 0.000114557 0.000099254 -0.000006562 21 6 -0.000037234 -0.000018546 -0.000054304 22 6 0.000156213 -0.000039953 -0.000068072 23 6 -0.000249284 0.000170013 -0.000241752 24 6 -0.000067914 -0.000075535 0.000160465 25 6 -0.000023307 0.000071035 -0.000011719 26 6 0.000059642 0.000069814 0.000032638 27 6 -0.000008898 -0.000009462 -0.000005095 28 6 0.000010514 0.000019412 0.000008939 29 6 -0.000033423 -0.000057374 -0.000025135 30 6 -0.000015270 -0.000028030 -0.000012335 31 6 -0.000058603 -0.000094050 -0.000036195 32 1 -0.000002746 0.000004191 0.000006128 33 1 -0.000005144 0.000012553 0.000010895 34 1 0.000013200 0.000014893 0.000014486 35 1 -0.000031041 -0.000032047 0.000032528 36 1 -0.000007912 -0.000024030 -0.000012250 37 1 -0.000011630 -0.000007856 -0.000006742 38 1 0.000000644 0.000005336 0.000004966 39 1 -0.000000595 -0.000013119 -0.000004248 40 1 -0.000011225 -0.000005856 -0.000005974 41 1 0.000016853 0.000029334 0.000011363 42 1 0.000025703 0.000047254 0.000020053 43 1 0.000001393 0.000004434 0.000002836 44 1 -0.000009709 -0.000006301 0.000011462 45 1 -0.000021398 0.000008952 0.000001682 46 1 -0.000000793 0.000000231 0.000001483 47 1 -0.000006374 0.000006805 -0.000009609 48 1 -0.000005645 0.000001639 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.011177278 RMS 0.001907350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016341261 RMS 0.001014143 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 170 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 173 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00326793 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27881 -0.00001 0.00000 -0.00002 -0.00002 3.27879 R2 3.24813 0.00001 0.00000 0.00004 0.00004 3.24817 R3 2.56256 0.00000 0.00000 0.00000 0.00000 2.56255 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53653 R5 2.64974 0.00000 0.00000 -0.00001 -0.00001 2.64973 R6 1.83768 0.00000 0.00000 0.00001 0.00001 1.83769 R7 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 R8 2.54328 0.00000 0.00000 0.00000 0.00000 2.54328 R9 2.73153 0.00000 0.00000 0.00000 0.00000 2.73153 R10 2.49396 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49331 R13 2.46041 0.00000 0.00000 0.00001 0.00001 2.46042 R14 2.60686 0.00000 0.00000 0.00001 0.00001 2.60687 R15 2.17853 0.01634 0.00000 0.05000 0.05000 2.22853 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93594 0.00000 0.00000 0.00001 0.00001 2.93595 R19 2.06122 0.00000 0.00000 0.00000 0.00000 2.06122 R20 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R21 2.95614 -0.00001 0.00000 -0.00002 -0.00002 2.95611 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88411 R23 2.90148 0.00000 0.00000 0.00001 0.00001 2.90149 R24 2.84632 0.00000 0.00000 0.00000 0.00000 2.84632 R25 2.06471 0.00000 0.00000 -0.00001 -0.00001 2.06470 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58129 0.00000 0.00000 -0.00001 -0.00001 2.58129 R30 2.04028 0.00000 0.00000 0.00000 0.00000 2.04027 R31 2.78704 0.00002 0.00000 0.00006 0.00006 2.78710 R32 2.71341 0.00033 0.00000 0.00100 0.00100 2.71441 R33 2.64517 -0.00005 0.00000 -0.00014 -0.00014 2.64502 R34 2.64424 -0.00005 0.00000 -0.00014 -0.00014 2.64410 R35 2.61825 0.00005 0.00000 0.00017 0.00017 2.61842 R36 2.04963 0.00000 0.00000 0.00001 0.00001 2.04965 R37 2.64426 -0.00012 0.00000 -0.00036 -0.00036 2.64390 R38 2.04838 0.00001 0.00000 0.00002 0.00002 2.04840 R39 2.64312 -0.00012 0.00000 -0.00037 -0.00037 2.64275 R40 2.61948 0.00005 0.00000 0.00016 0.00016 2.61964 R41 2.04847 0.00001 0.00000 0.00002 0.00002 2.04849 R42 2.04763 0.00000 0.00000 0.00001 0.00001 2.04764 R43 2.63336 0.00000 0.00000 0.00000 0.00000 2.63336 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00000 0.00000 0.00000 0.00000 2.61771 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61558 0.00000 0.00000 0.00000 0.00000 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56237 0.00000 0.00000 -0.00001 -0.00001 1.56237 A2 1.86554 0.00001 0.00000 0.00002 0.00002 1.86557 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A5 2.26047 0.00000 0.00000 0.00000 0.00000 2.26047 A6 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A7 1.78513 0.00000 0.00000 0.00000 0.00000 1.78513 A8 1.95877 0.00001 0.00000 0.00002 0.00002 1.95879 A9 2.01089 0.00000 0.00000 0.00000 0.00000 2.01089 A10 2.12210 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15017 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A14 2.20984 0.00000 0.00000 0.00000 0.00000 2.20983 A15 1.95450 0.00000 0.00000 0.00001 0.00001 1.95451 A16 1.90522 0.00000 0.00000 0.00000 0.00000 1.90522 A17 1.85610 0.00001 0.00000 0.00002 0.00002 1.85612 A18 1.92944 -0.00001 0.00000 -0.00002 -0.00002 1.92942 A19 1.91769 0.00001 0.00000 0.00002 0.00002 1.91771 A20 1.89879 -0.00001 0.00000 -0.00003 -0.00003 1.89876 A21 1.91569 0.00000 0.00000 0.00001 0.00001 1.91570 A22 1.92935 0.00000 0.00000 0.00001 0.00001 1.92936 A23 1.86738 0.00001 0.00000 0.00002 0.00002 1.86739 A24 1.91702 -0.00002 0.00000 -0.00006 -0.00006 1.91697 A25 1.90803 -0.00002 0.00000 -0.00005 -0.00005 1.90798 A26 1.92571 0.00002 0.00000 0.00007 0.00007 1.92578 A27 1.94264 0.00000 0.00000 -0.00001 -0.00001 1.94263 A28 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A29 1.88411 0.00001 0.00000 0.00004 0.00004 1.88416 A30 1.91546 0.00000 0.00000 -0.00001 -0.00001 1.91546 A31 1.90356 -0.00001 0.00000 -0.00004 -0.00004 1.90353 A32 1.88970 0.00000 0.00000 0.00001 0.00001 1.88971 A33 1.92059 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92747 0.00000 0.00000 0.00000 0.00000 1.92747 A35 1.92826 0.00000 0.00000 -0.00001 -0.00001 1.92825 A36 1.89968 0.00000 0.00000 0.00001 0.00001 1.89969 A37 1.89520 0.00000 0.00000 0.00001 0.00001 1.89521 A38 1.89191 -0.00001 0.00000 -0.00002 -0.00002 1.89190 A39 1.98445 0.00000 0.00000 0.00000 0.00000 1.98445 A40 2.14266 0.00000 0.00000 0.00000 0.00000 2.14267 A41 2.15602 0.00000 0.00000 0.00000 0.00000 2.15602 A42 1.92622 0.00001 0.00000 0.00002 0.00002 1.92623 A43 2.11137 -0.00001 0.00000 -0.00002 -0.00002 2.11135 A44 2.24539 0.00000 0.00000 0.00000 0.00000 2.24539 A45 1.99284 -0.00001 0.00000 -0.00003 -0.00003 1.99281 A46 2.08148 0.00001 0.00000 0.00002 0.00002 2.08150 A47 2.20885 0.00000 0.00000 0.00001 0.00001 2.20886 A48 2.11414 0.00002 0.00000 0.00006 0.00006 2.11419 A49 2.09054 0.00001 0.00000 0.00004 0.00004 2.09058 A50 2.07849 -0.00003 0.00000 -0.00010 -0.00010 2.07839 A51 2.10686 -0.00001 0.00000 -0.00002 -0.00002 2.10684 A52 2.09921 -0.00001 0.00000 -0.00002 -0.00002 2.09920 A53 2.07692 0.00001 0.00000 0.00004 0.00004 2.07696 A54 2.08903 0.00003 0.00000 0.00011 0.00011 2.08914 A55 2.10087 -0.00002 0.00000 -0.00006 -0.00006 2.10081 A56 2.09323 -0.00002 0.00000 -0.00005 -0.00005 2.09318 A57 2.09218 0.00002 0.00000 0.00007 0.00007 2.09225 A58 2.09489 0.00000 0.00000 0.00001 0.00001 2.09490 A59 2.09611 -0.00003 0.00000 -0.00008 -0.00008 2.09603 A60 2.08975 0.00004 0.00000 0.00011 0.00011 2.08986 A61 2.09323 -0.00002 0.00000 -0.00005 -0.00005 2.09318 A62 2.10020 -0.00002 0.00000 -0.00006 -0.00006 2.10014 A63 2.10607 -0.00001 0.00000 -0.00002 -0.00002 2.10605 A64 2.08392 -0.00001 0.00000 -0.00002 -0.00002 2.08390 A65 2.09319 0.00001 0.00000 0.00003 0.00003 2.09323 A66 2.09830 -0.00001 0.00000 -0.00002 -0.00002 2.09828 A67 2.13993 0.00001 0.00000 0.00002 0.00002 2.13995 A68 2.04449 0.00000 0.00000 0.00000 0.00000 2.04448 A69 2.09333 0.00000 0.00000 0.00000 0.00000 2.09334 A70 2.08755 0.00000 0.00000 0.00000 0.00000 2.08755 A71 2.10228 0.00000 0.00000 -0.00001 -0.00001 2.10227 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 A74 2.13664 0.00000 0.00000 0.00000 0.00000 2.13664 A75 2.06337 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A77 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 A78 2.08112 0.00000 0.00000 0.00000 0.00000 2.08113 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 A81 2.08469 0.00000 0.00000 0.00001 0.00001 2.08469 A82 2.05105 0.00000 0.00000 -0.00001 -0.00001 2.05104 A83 2.14742 0.00000 0.00000 0.00000 0.00000 2.14742 A84 3.13982 0.00004 0.00000 0.00013 0.00013 3.13995 A85 3.14358 -0.00002 0.00000 -0.00007 -0.00007 3.14350 D1 -0.00008 -0.00001 0.00000 -0.00003 -0.00003 -0.00010 D2 3.13098 -0.00006 0.00000 -0.00018 -0.00018 3.13080 D3 0.00862 -0.00002 0.00000 -0.00007 -0.00007 0.00855 D4 -3.11299 0.00006 0.00000 0.00018 0.00018 -3.11282 D5 1.21782 -0.00002 0.00000 -0.00005 -0.00005 1.21777 D6 -0.89948 0.00000 0.00000 0.00001 0.00001 -0.89947 D7 -2.99685 -0.00003 0.00000 -0.00009 -0.00009 -2.99694 D8 0.00647 -0.00001 0.00000 -0.00002 -0.00002 0.00645 D9 3.08330 -0.00001 0.00000 -0.00002 -0.00002 3.08328 D10 -0.00819 0.00001 0.00000 0.00004 0.00004 -0.00816 D11 3.13763 0.00001 0.00000 0.00003 0.00003 3.13766 D12 -3.07763 0.00001 0.00000 0.00003 0.00003 -3.07760 D13 0.06819 0.00001 0.00000 0.00003 0.00003 0.06822 D14 -1.60454 -0.00001 0.00000 -0.00002 -0.00002 -1.60457 D15 2.53621 0.00000 0.00000 -0.00001 -0.00001 2.53620 D16 0.49043 0.00001 0.00000 0.00002 0.00002 0.49045 D17 1.45793 -0.00001 0.00000 -0.00002 -0.00002 1.45791 D18 -0.68450 0.00000 0.00000 -0.00001 -0.00001 -0.68451 D19 -2.73028 0.00001 0.00000 0.00002 0.00002 -2.73026 D20 -0.00292 0.00000 0.00000 0.00000 0.00000 -0.00291 D21 3.13202 0.00000 0.00000 -0.00001 -0.00001 3.13201 D22 -0.00176 0.00001 0.00000 0.00002 0.00002 -0.00175 D23 -3.13658 0.00001 0.00000 0.00003 0.00003 -3.13655 D24 0.00588 -0.00001 0.00000 -0.00003 -0.00003 0.00585 D25 -3.14014 -0.00001 0.00000 -0.00003 -0.00003 -3.14016 D26 -0.00851 0.00004 0.00000 0.00011 0.00011 -0.00840 D27 -3.13948 0.00009 0.00000 0.00026 0.00026 -3.13921 D28 0.01559 -0.00005 0.00000 -0.00017 -0.00017 0.01542 D29 -3.13213 -0.00014 0.00000 -0.00042 -0.00042 -3.13255 D30 0.92884 0.00001 0.00000 0.00003 0.00003 0.92887 D31 3.05353 0.00000 0.00000 0.00001 0.00001 3.05354 D32 -1.11437 0.00001 0.00000 0.00003 0.00003 -1.11435 D33 3.05747 0.00001 0.00000 0.00002 0.00002 3.05749 D34 -1.10103 0.00000 0.00000 0.00001 0.00001 -1.10102 D35 1.01425 0.00001 0.00000 0.00003 0.00003 1.01428 D36 -1.12977 -0.00001 0.00000 -0.00002 -0.00002 -1.12979 D37 0.99492 -0.00001 0.00000 -0.00003 -0.00003 0.99489 D38 3.11020 -0.00001 0.00000 -0.00002 -0.00002 3.11019 D39 -1.02829 -0.00005 0.00000 -0.00014 -0.00014 -1.02843 D40 1.10367 -0.00005 0.00000 -0.00015 -0.00015 1.10352 D41 -3.11683 -0.00004 0.00000 -0.00011 -0.00011 -3.11694 D42 3.13838 -0.00004 0.00000 -0.00012 -0.00012 3.13826 D43 -1.01284 -0.00004 0.00000 -0.00013 -0.00013 -1.01297 D44 1.04984 -0.00003 0.00000 -0.00010 -0.00010 1.04974 D45 1.03375 -0.00002 0.00000 -0.00007 -0.00007 1.03369 D46 -3.11747 -0.00003 0.00000 -0.00008 -0.00008 -3.11754 D47 -1.05478 -0.00001 0.00000 -0.00004 -0.00004 -1.05483 D48 -0.02646 -0.00006 0.00000 -0.00018 -0.00018 -0.02664 D49 -3.13434 -0.00006 0.00000 -0.00019 -0.00019 -3.13453 D50 2.04703 -0.00006 0.00000 -0.00019 -0.00019 2.04684 D51 -1.06085 -0.00006 0.00000 -0.00020 -0.00020 -1.06105 D52 -2.12616 -0.00008 0.00000 -0.00025 -0.00025 -2.12640 D53 1.04915 -0.00008 0.00000 -0.00026 -0.00026 1.04890 D54 1.00300 0.00000 0.00000 -0.00001 -0.00001 1.00299 D55 3.10067 0.00000 0.00000 0.00001 0.00001 3.10067 D56 -1.08959 0.00000 0.00000 -0.00001 -0.00001 -1.08961 D57 -1.13573 0.00000 0.00000 0.00000 0.00000 -1.13573 D58 0.96193 0.00000 0.00000 0.00001 0.00001 0.96194 D59 3.05486 0.00000 0.00000 -0.00001 -0.00001 3.05485 D60 3.07995 0.00001 0.00000 0.00002 0.00002 3.07997 D61 -1.10557 0.00001 0.00000 0.00003 0.00003 -1.10554 D62 0.98735 0.00000 0.00000 0.00001 0.00001 0.98736 D63 2.36577 0.00001 0.00000 0.00003 0.00003 2.36580 D64 -0.78740 -0.00004 0.00000 -0.00014 -0.00014 -0.78753 D65 -1.76954 0.00000 0.00000 0.00001 0.00001 -1.76953 D66 1.36048 -0.00005 0.00000 -0.00015 -0.00015 1.36033 D67 0.30651 -0.00001 0.00000 -0.00003 -0.00003 0.30648 D68 -2.84665 -0.00006 0.00000 -0.00019 -0.00019 -2.84685 D69 -0.01533 0.00005 0.00000 0.00014 0.00014 -0.01518 D70 3.13292 0.00014 0.00000 0.00042 0.00042 3.13333 D71 3.10433 -0.00004 0.00000 -0.00012 -0.00012 3.10421 D72 -0.03061 0.00005 0.00000 0.00015 0.00015 -0.03046 D73 2.83407 0.00007 0.00000 0.00022 0.00022 2.83428 D74 -0.30138 -0.00003 0.00000 -0.00010 -0.00010 -0.30148 D75 -0.31448 -0.00002 0.00000 -0.00007 -0.00007 -0.31455 D76 2.83326 -0.00013 0.00000 -0.00039 -0.00039 2.83287 D77 3.13621 -0.00011 0.00000 -0.00034 -0.00034 3.13587 D78 -0.02656 -0.00008 0.00000 -0.00024 -0.00024 -0.02680 D79 -0.01149 -0.00001 0.00000 -0.00002 -0.00002 -0.01151 D80 3.10893 0.00002 0.00000 0.00007 0.00007 3.10901 D81 -3.14089 0.00014 0.00000 0.00044 0.00044 -3.14046 D82 -0.00228 0.00007 0.00000 0.00022 0.00022 -0.00206 D83 0.00672 0.00004 0.00000 0.00012 0.00012 0.00684 D84 -3.13785 -0.00003 0.00000 -0.00009 -0.00009 -3.13794 D85 0.00812 -0.00003 0.00000 -0.00009 -0.00009 0.00804 D86 3.13842 0.00001 0.00000 0.00004 0.00004 3.13847 D87 -3.11256 -0.00006 0.00000 -0.00018 -0.00018 -3.11275 D88 0.01774 -0.00002 0.00000 -0.00005 -0.00005 0.01768 D89 3.13690 0.00006 0.00000 0.00019 0.00019 3.13709 D90 0.00009 0.00003 0.00000 0.00010 0.00010 0.00018 D91 0.00655 0.00002 0.00000 0.00006 0.00006 0.00661 D92 -3.13026 -0.00001 0.00000 -0.00003 -0.00003 -3.13030 D93 3.14159 -0.00003 0.00000 -0.00009 -0.00009 3.14150 D94 0.00177 -0.00002 0.00000 -0.00005 -0.00005 0.00172 D95 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00479 D96 3.13859 0.00001 0.00000 0.00004 0.00004 3.13862 D97 0.00133 -0.00004 0.00000 -0.00011 -0.00011 0.00121 D98 -3.13728 0.00004 0.00000 0.00011 0.00011 -3.13717 D99 3.14113 -0.00005 0.00000 -0.00015 -0.00015 3.14098 D100 0.00253 0.00002 0.00000 0.00007 0.00007 0.00260 D101 -3.10884 0.00002 0.00000 0.00006 0.00006 -3.10878 D102 0.02480 -0.00002 0.00000 -0.00007 -0.00007 0.02472 D103 0.00084 0.00002 0.00000 0.00007 0.00007 0.00090 D104 3.13447 -0.00002 0.00000 -0.00006 -0.00006 3.13441 D105 -0.02659 0.00002 0.00000 0.00007 0.00007 -0.02652 D106 3.10599 0.00000 0.00000 0.00001 0.00001 3.10599 D107 -3.13545 0.00002 0.00000 0.00006 0.00006 -3.13539 D108 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D109 -3.14146 -0.00004 0.00000 -0.00012 -0.00012 -3.14158 D110 0.00177 -0.00003 0.00000 -0.00008 -0.00008 0.00168 D111 0.00816 0.00000 0.00000 0.00001 0.00001 0.00817 D112 -3.13180 0.00002 0.00000 0.00005 0.00005 -3.13175 D113 3.14084 0.00002 0.00000 0.00007 0.00007 3.14091 D114 -0.00021 -0.00001 0.00000 -0.00004 -0.00004 -0.00025 D115 -0.00239 0.00001 0.00000 0.00003 0.00003 -0.00236 D116 3.13974 -0.00002 0.00000 -0.00007 -0.00007 3.13967 D117 0.00039 0.00001 0.00000 0.00003 0.00003 0.00042 D118 -3.14073 -0.00002 0.00000 -0.00006 -0.00006 -3.14078 D119 3.14143 0.00005 0.00000 0.00014 0.00014 3.14157 D120 0.00032 0.00002 0.00000 0.00005 0.00005 0.00037 D121 3.13502 -0.00004 0.00000 -0.00011 -0.00011 3.13491 D122 0.00227 -0.00001 0.00000 -0.00005 -0.00005 0.00223 D123 -0.00704 -0.00001 0.00000 -0.00002 -0.00002 -0.00707 D124 -3.13979 0.00001 0.00000 0.00004 0.00004 -3.13975 Item Value Threshold Converged? Maximum Force 0.016341 0.000002 NO RMS Force 0.001014 0.000001 NO Maximum Displacement 0.031415 0.000006 NO RMS Displacement 0.003268 0.000004 NO Predicted change in Energy=-9.314245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994982 7.918111 6.660269 2 9 0 -2.020007 10.819519 2.850140 3 9 0 2.374631 9.491680 -0.030081 4 8 0 1.073083 8.388937 4.440514 5 7 0 1.127035 11.142466 5.099369 6 7 0 2.135916 10.872286 5.957739 7 7 0 2.745448 12.491086 4.499476 8 7 0 -0.511863 7.350387 6.477154 9 7 0 3.808761 4.324999 12.011685 10 6 0 3.077922 11.705794 5.558201 11 6 0 1.512001 12.102334 4.238118 12 6 0 -0.102609 10.383801 5.141434 13 6 0 -0.066362 9.163598 4.180399 14 6 0 -1.364033 8.308508 4.359089 15 6 0 -1.365479 7.093886 3.419861 16 6 0 -1.497392 7.847889 5.786921 17 6 0 -2.212913 7.230642 8.027831 18 6 0 -0.893675 7.003039 7.756444 19 6 0 3.003609 4.785243 11.283248 20 6 0 0.107219 6.433495 8.677894 21 6 0 -0.114718 6.404780 10.059575 22 6 0 0.828688 5.861468 10.916725 23 6 0 2.020570 5.344337 10.397642 24 6 0 2.257548 5.376459 9.019758 25 6 0 1.304668 5.917310 8.170526 26 6 0 0.049274 9.657775 2.741049 27 6 0 1.168548 9.334831 1.976318 28 6 0 1.285765 9.818904 0.683354 29 6 0 0.322656 10.627966 0.103084 30 6 0 -0.799592 10.957060 0.855013 31 6 0 -0.915249 10.470349 2.145549 32 1 0 4.037941 11.753571 6.051809 33 1 0 0.869348 12.479972 3.455771 34 1 0 0.936381 7.967100 5.305993 35 1 0 -2.221072 8.943561 4.122541 36 1 0 -2.761512 7.018363 8.933178 37 1 0 -1.022688 6.826948 10.476446 38 1 0 0.652299 5.844748 11.986113 39 1 0 3.183132 4.977549 8.620697 40 1 0 1.483264 5.940055 7.102025 41 1 0 1.944559 8.712518 2.401123 42 1 0 0.450048 10.988855 -0.910222 43 1 0 -1.585147 11.585538 0.452712 44 1 0 -0.937380 11.040989 4.894445 45 1 0 -0.217283 10.041912 6.170599 46 1 0 -0.480656 6.480248 3.600383 47 1 0 -2.257214 6.484677 3.585434 48 1 0 -1.357852 7.417464 2.376613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887312 0.000000 3 F 8.721791 5.419564 0.000000 4 O 4.658126 4.243138 4.785007 0.000000 5 N 5.461125 3.881649 5.531080 2.831770 0.000000 6 N 5.962115 5.189572 6.149557 3.098163 1.351902 7 N 7.650729 5.312627 5.445257 4.430339 2.190413 8 N 2.553766 5.240668 7.433780 2.781823 4.354783 9 N 9.372248 12.652558 13.181634 9.017880 10.072221 10 C 7.241633 5.840202 6.051926 4.033627 2.081784 11 C 6.609646 4.005892 5.077122 3.744720 1.345845 12 C 4.092958 3.019320 5.803203 2.419302 1.445463 13 C 4.034577 2.885895 4.877932 1.402175 2.486889 14 C 2.847426 3.002066 5.885772 2.439801 3.845094 15 C 3.719525 3.825353 5.624939 2.943718 5.042258 16 C 1.735063 4.210510 7.178587 2.951759 4.267854 17 C 1.718858 6.302835 9.543992 5.000826 5.918911 18 C 2.540560 6.317116 8.803700 4.096857 5.317722 19 C 8.195724 11.522435 12.269376 7.970982 9.065107 20 C 3.987298 7.597697 9.503814 4.765714 6.001689 21 C 4.705462 8.665794 10.840985 6.076314 6.970743 22 C 6.080103 9.887726 11.636191 6.956230 7.862543 23 C 6.763730 10.162119 11.227788 6.756826 7.904960 24 C 6.294144 9.273001 9.942250 5.607803 7.063592 25 C 4.977054 7.961885 9.009489 4.480576 6.063481 26 C 5.258727 2.375600 3.621330 2.355062 2.987900 27 C 6.425066 3.624190 2.346246 2.641229 3.608700 28 C 7.593504 4.077293 1.342272 4.025704 4.612830 29 C 7.832413 3.615395 2.349357 4.938592 5.086708 30 C 6.910567 2.342833 3.606441 4.791450 4.664851 31 C 5.587656 1.356046 4.063799 3.681386 3.653452 32 H 8.033864 6.915336 6.698667 4.765230 3.123134 33 H 6.783246 3.387073 4.831866 4.212813 2.134652 34 H 4.158375 4.786203 5.732939 0.972464 3.187788 35 H 2.844388 2.275665 6.218134 3.355618 4.123008 36 H 2.455641 7.211238 10.622489 6.063548 6.843034 37 H 4.432131 8.665783 11.359123 6.577578 7.222046 38 H 6.779831 10.740370 12.674993 7.974084 8.701633 39 H 7.117533 9.721141 9.791170 5.793428 7.391446 40 H 4.915541 7.359388 8.017201 3.639905 5.585929 41 H 6.570424 4.512079 2.588978 2.241270 3.722032 42 H 8.866230 4.502241 2.592334 5.981482 6.049553 43 H 7.346524 2.554125 4.505238 5.760817 5.398488 44 H 4.135726 2.323857 6.133573 3.358779 2.077041 45 H 3.530710 3.857452 6.743085 2.718559 2.041064 46 H 4.213334 4.664948 5.513770 2.600580 5.154406 47 H 3.471836 4.403156 6.600606 3.930425 5.953162 48 H 4.613084 3.498093 4.901630 3.333600 5.240582 6 7 8 9 10 6 N 0.000000 7 N 2.262426 0.000000 8 N 4.436699 6.399067 0.000000 9 N 9.072797 11.146699 7.645378 0.000000 10 C 1.319750 1.359456 5.718443 9.831466 0.000000 11 C 2.204401 1.319404 5.629414 11.233450 2.086138 12 C 2.432276 3.600581 3.339647 9.960334 3.469457 13 C 3.305841 4.368095 2.959948 9.987877 4.271723 14 C 4.623666 5.865279 2.475962 10.059243 5.719299 15 C 5.742552 6.869865 3.184571 10.404756 6.751741 16 C 4.730442 6.420162 1.301997 8.905824 5.989093 17 C 6.038143 8.044060 2.304888 7.782957 7.356561 18 C 5.233052 7.346408 1.379498 6.884176 6.536188 19 C 8.134250 10.269675 6.483598 1.179286 8.981966 20 C 5.587282 7.817534 2.463171 5.409375 6.808428 21 C 6.469082 8.725730 3.726344 4.850764 7.652194 22 C 7.169985 9.423741 4.870703 3.527111 8.241904 23 C 7.091140 9.294613 5.080126 2.615686 8.062649 24 C 6.292445 8.443276 4.246276 3.530363 7.260569 25 C 5.489917 7.665962 2.867229 4.853910 6.593574 26 C 4.021966 4.288248 4.426894 11.336532 4.615564 27 C 4.376218 4.337612 5.198011 11.522922 4.700751 28 C 5.445321 4.882010 6.549287 12.840545 5.525968 29 C 6.133889 5.354381 7.215796 13.917439 6.205764 30 C 5.887463 5.310617 6.685757 13.772890 6.141311 31 C 4.899383 4.798442 5.353474 12.546802 5.396103 32 H 2.098382 2.150396 6.345838 9.526612 1.080540 33 H 3.232444 2.146904 6.111394 12.179795 3.146008 34 H 3.209948 4.938587 1.961980 8.153636 4.315975 35 H 5.106004 6.115009 3.317197 10.951192 6.145762 36 H 6.905850 8.940638 3.347121 7.739503 8.213493 37 H 6.838146 9.055687 4.065620 5.653284 8.050296 38 H 7.988651 10.227649 5.828452 3.503362 9.030700 39 H 6.552551 8.580749 4.886525 3.509421 7.393188 40 H 5.105120 7.161171 2.521910 5.667549 6.178193 41 H 4.165421 4.395689 4.950094 10.727930 4.495704 42 H 7.072810 6.065508 8.290781 14.921917 7.018563 43 H 6.682842 5.995863 7.441932 14.677178 6.915540 44 H 3.256410 3.977688 4.038140 10.875913 4.123734 45 H 2.504471 4.191525 2.724896 9.111005 3.741912 46 H 5.629705 6.880864 3.005649 9.684740 6.618373 47 H 6.646694 7.870136 3.486796 10.604809 7.721110 48 H 6.080023 6.861870 4.187437 11.361859 6.941784 11 12 13 14 15 11 C 0.000000 12 C 2.525133 0.000000 13 C 3.336274 1.553640 0.000000 14 C 4.762280 2.551489 1.564308 0.000000 15 C 5.833865 3.922014 2.559264 1.535401 0.000000 16 C 5.436500 2.965287 2.521875 1.506207 2.487748 17 C 7.209042 4.767293 4.811106 3.916894 4.687241 18 C 6.645953 4.346679 4.259174 3.669810 4.363119 19 C 10.266380 8.872109 8.890736 8.912557 9.287175 20 C 7.336263 5.306175 5.264130 4.932781 5.500169 21 C 8.306485 6.326205 6.494469 6.138445 6.791544 22 C 9.166194 7.394106 7.555348 7.334755 7.907983 23 C 9.157996 7.584973 7.589214 7.530337 7.950829 24 C 8.285971 6.759084 6.569808 6.590493 6.887287 25 C 7.332212 5.577219 5.323460 5.231333 5.575198 26 C 3.218175 2.512376 1.526208 2.536929 3.005967 27 C 3.590650 3.568492 2.532251 3.625590 3.677900 28 C 4.231026 4.703315 3.806178 4.776374 4.684366 29 C 4.548275 5.062157 4.349736 5.132093 5.132303 30 C 4.254470 4.380390 3.848678 4.428540 4.671487 31 C 3.596353 3.105350 2.562970 3.126455 3.636905 32 H 3.129135 4.455244 5.201484 6.626845 7.605048 33 H 1.080593 2.860086 3.521217 4.817165 5.831437 34 H 4.309507 2.635721 1.924595 2.510994 3.101380 35 H 4.891527 2.756868 2.166689 1.092594 2.155712 36 H 8.133465 5.724794 5.869820 4.953757 5.687818 37 H 8.554009 6.477662 6.783414 6.303459 7.069947 38 H 9.996393 8.247576 8.512368 8.264817 8.888894 39 H 8.530078 7.220036 6.913644 7.066350 7.226164 40 H 6.795327 5.109383 4.618276 4.608727 4.796352 41 H 3.879756 3.807018 2.722700 3.865700 3.822846 42 H 5.373359 6.106886 5.432555 6.183914 6.100536 43 H 4.918201 5.062234 4.697675 5.103685 5.387686 44 H 2.748942 1.090753 2.189322 2.816929 4.235243 45 H 3.312136 1.090513 2.180621 2.757044 4.192346 46 H 5.998769 4.213726 2.776406 2.167608 1.091812 47 H 6.796399 4.718753 3.511472 2.173171 1.092584 48 H 5.800798 4.244882 2.823221 2.173524 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.432004 0.000000 18 C 2.226492 1.365958 0.000000 19 C 7.736176 6.617388 5.704892 0.000000 20 C 3.596249 2.537920 1.474869 4.230093 0.000000 21 C 4.716982 3.035202 2.503817 3.720785 1.399687 22 C 5.972554 4.412673 3.775857 2.454156 2.420764 23 C 6.316849 5.205433 4.268495 1.436401 2.793692 24 C 5.537036 4.940337 3.764563 2.455510 2.420354 25 C 4.154545 3.757469 2.486560 3.722501 1.399197 26 C 3.865902 6.241677 5.752475 10.268341 6.756143 27 C 4.882512 7.244494 6.565050 10.520701 7.379383 28 C 6.138180 8.537048 7.918817 11.859447 8.761429 29 C 6.583874 8.987354 8.555319 12.896550 9.548160 30 C 5.871762 8.205668 7.954426 12.700542 9.081983 31 C 4.525017 6.839654 6.595820 11.453184 7.746816 32 H 6.779707 7.964592 7.056498 8.774702 7.116889 33 H 5.700167 7.613116 7.183372 11.181830 8.025665 34 H 2.483698 4.227154 3.206748 7.079917 3.795942 35 H 2.119993 4.264439 4.328147 9.791048 5.698474 36 H 3.490708 1.079665 2.207657 6.614097 2.938853 37 H 4.822790 2.752330 2.728747 4.585909 2.160158 38 H 6.860300 5.079187 4.649921 2.673056 3.404122 39 H 6.178708 5.877518 4.633562 2.675516 3.403571 40 H 3.775399 4.022991 2.684780 4.596484 2.149500 41 H 4.904919 7.151250 6.297409 9.769197 6.925866 42 H 7.649177 10.055064 9.633453 13.917118 10.620772 43 H 6.513948 8.760231 8.649968 13.586803 9.851968 44 H 3.362442 5.095472 4.949544 9.771518 6.052658 45 H 2.568973 3.916004 3.493874 8.009113 4.405962 46 H 2.772209 4.813117 4.209125 8.604624 5.111643 47 H 2.698559 4.504810 4.418740 9.477377 5.614829 48 H 3.440194 5.718592 5.415698 10.260559 6.543758 21 22 23 24 25 21 C 0.000000 22 C 1.385608 0.000000 23 C 2.407963 1.399091 0.000000 24 C 2.786810 2.423914 1.398483 0.000000 25 C 2.412631 2.787703 2.408498 1.386252 0.000000 26 C 8.010599 9.047713 9.006397 7.913806 6.711655 27 C 8.693159 9.597429 9.357814 8.152587 7.075747 28 C 10.076265 10.981444 10.720498 9.496068 8.442780 29 C 10.823969 11.828373 11.695195 10.527545 9.393521 30 C 10.291563 11.395368 11.424437 10.351439 9.129278 31 C 8.933169 10.060647 10.148501 9.125190 7.871374 32 H 7.868693 8.287556 8.002145 7.255762 6.783928 33 H 9.026991 9.973569 10.021586 9.129345 8.092401 34 H 5.112944 5.993797 5.829172 4.716880 3.541585 35 H 6.791944 8.059855 8.385871 7.534254 6.162403 36 H 2.941220 4.261737 5.274024 5.281506 4.281095 37 H 1.084628 2.133915 3.386114 3.871151 3.400190 38 H 2.147906 1.083966 2.155415 3.405199 3.871634 39 H 3.870810 3.405358 2.154905 1.084013 2.148123 40 H 3.393615 3.871251 3.391854 2.143562 1.083563 41 H 8.259429 9.049261 8.677254 7.418462 6.442721 42 H 11.902485 12.896129 12.735577 11.548616 10.436040 43 H 11.013366 12.169107 12.282322 11.256698 10.002224 44 H 6.989262 8.137217 8.454969 7.701472 6.481633 45 H 5.325728 6.410607 6.703961 6.000745 4.829946 46 H 6.469989 7.458292 7.331381 6.171364 4.938672 47 H 6.819910 7.978660 8.124407 7.151440 5.833693 48 H 7.848491 8.951848 8.946983 7.833785 6.550488 26 27 28 29 30 26 C 0.000000 27 C 1.393514 0.000000 28 C 2.406030 1.385576 0.000000 29 C 2.823981 2.428320 1.385234 0.000000 30 C 2.442509 2.786132 2.381928 1.390374 0.000000 31 C 1.394704 2.379128 2.721554 2.393515 1.384106 32 H 5.591329 5.540158 6.335434 7.103356 7.144428 33 H 3.024590 3.488583 3.865357 3.869019 3.445078 34 H 3.197543 3.607121 4.991997 5.875979 5.636017 35 H 2.751925 4.030992 4.989202 5.046168 4.092863 36 H 7.294482 8.319212 9.606408 10.025561 9.198870 37 H 8.306566 9.129248 10.496923 11.129435 10.472801 38 H 10.018683 10.613349 11.997814 12.813829 12.334712 39 H 8.142226 8.197086 9.488948 10.614107 10.579343 40 H 5.907274 6.156007 7.502253 8.503452 8.331082 41 H 2.145033 1.081631 2.146819 3.403013 3.867660 42 H 3.906939 3.403550 2.146321 1.083171 2.163023 43 H 3.409412 3.869095 3.378806 2.163075 1.083479 44 H 2.742969 3.982634 4.916213 4.971460 4.042653 45 H 3.461275 4.473531 5.693746 6.119619 5.425130 46 H 3.334061 3.675066 4.772413 5.484522 5.261238 47 H 4.012658 4.737983 5.664965 5.995776 5.438940 48 H 2.670545 3.196753 3.952562 4.277893 3.893028 31 32 33 34 35 31 C 0.000000 32 H 6.437360 0.000000 33 H 2.989991 4.160175 0.000000 34 H 4.436574 4.951089 4.877892 0.000000 35 H 2.818644 7.126954 4.743572 3.510491 0.000000 36 H 7.835611 8.772516 8.544841 5.266022 5.209672 37 H 9.093390 8.334205 9.210122 5.645483 6.803548 38 H 10.985904 9.032869 10.809257 7.014918 8.927186 39 H 9.428420 7.296873 9.397681 4.997256 8.072674 40 H 7.130433 6.436326 7.512827 2.762919 5.623209 41 H 3.366569 5.192086 4.057348 3.163912 4.513219 42 H 3.386831 7.869412 4.632617 6.928842 6.053662 43 H 2.134973 7.937080 3.980317 6.557861 4.566409 44 H 2.807587 5.157623 2.721161 3.623417 2.577384 45 H 4.107522 4.588117 3.807256 2.526525 3.068564 46 H 4.269230 7.364451 6.151432 2.669799 3.060982 47 H 4.445191 8.571652 6.762822 3.918794 2.517121 48 H 3.093444 7.837313 5.635068 3.761233 2.474345 36 37 38 39 40 36 H 0.000000 37 H 2.332772 0.000000 38 H 4.727779 2.459552 0.000000 39 H 6.292961 4.955099 4.299206 0.000000 40 H 4.746999 4.295706 4.955189 2.474335 0.000000 41 H 8.227090 8.807426 10.087917 7.359834 5.477026 42 H 11.089249 12.212560 13.885899 11.594997 9.526490 43 H 9.703671 11.110166 13.076015 11.537677 9.246621 44 H 5.985010 6.994580 8.934190 8.223678 6.062380 45 H 4.821493 5.433689 7.224441 6.573703 4.537030 46 H 5.824995 6.906101 8.485747 6.394137 4.050961 47 H 5.397916 7.009083 8.913258 7.564567 5.162770 48 H 6.716999 8.128242 9.942667 8.097055 5.708256 41 42 43 44 45 41 H 0.000000 42 H 4.287223 0.000000 43 H 4.950695 2.521040 0.000000 44 H 4.465871 5.968403 4.521629 0.000000 45 H 4.544205 7.174961 6.078493 1.773490 0.000000 46 H 3.507552 6.445100 6.098502 4.762725 4.400093 47 H 4.901098 6.915765 6.023654 4.920920 4.847506 48 H 3.547349 5.179442 4.596292 4.432404 4.752152 46 47 48 46 H 0.000000 47 H 1.776626 0.000000 48 H 1.773545 1.772058 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324644 0.0731086 0.0654996 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5300830453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4876353245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-2877.chk" B after Tr= -0.000166 0.000026 -0.000003 Rot= 1.000000 -0.000010 -0.000020 0.000003 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2370 78. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1365 732. Error on total polarization charges = 0.00595 SCF Done: E(RwB97XD) = -1794.98627324 A.U. after 11 cycles NFock= 11 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 -0.000005094 -0.000049211 0.000015225 2 9 0.000016426 0.000029680 0.000015292 3 9 0.000004269 0.000017269 0.000010025 4 8 -0.000049020 -0.000051238 0.000035842 5 7 -0.000011450 0.000005376 -0.000006247 6 7 -0.000002848 0.000005736 0.000012214 7 7 0.000001684 -0.000015562 -0.000010776 8 7 0.000019285 0.000033298 0.000021166 9 7 -0.030906498 0.017669966 -0.027969939 10 6 0.000004025 -0.000003891 -0.000003474 11 6 0.000003641 0.000001642 -0.000003057 12 6 0.000070744 0.000004294 -0.000026290 13 6 0.000001661 -0.000048085 -0.000059919 14 6 -0.000035926 0.000025544 -0.000002324 15 6 0.000005284 0.000005458 -0.000013640 16 6 0.000062884 0.000015032 0.000013827 17 6 -0.000014252 0.000006426 0.000010149 18 6 -0.000013584 0.000013964 0.000035131 19 6 0.030261398 -0.017373684 0.027410020 20 6 0.000017358 0.000140296 -0.000086792 21 6 0.000046856 -0.000079876 0.000140358 22 6 -0.000386303 0.000189573 0.000188367 23 6 0.000735915 -0.000398495 0.000660368 24 6 0.000065819 -0.000065224 -0.000472322 25 6 0.000156682 -0.000025101 0.000040370 26 6 0.000053587 0.000057510 0.000024815 27 6 -0.000004276 -0.000005269 -0.000001670 28 6 0.000016629 0.000018590 0.000005802 29 6 -0.000033414 -0.000054029 -0.000023100 30 6 -0.000012488 -0.000025017 -0.000011047 31 6 -0.000055076 -0.000091452 -0.000036468 32 1 -0.000002506 0.000003845 0.000005334 33 1 -0.000004763 0.000011733 0.000010084 34 1 0.000020065 0.000021970 -0.000003021 35 1 -0.000029367 -0.000027769 0.000034246 36 1 -0.000011382 -0.000020332 -0.000006444 37 1 0.000011937 -0.000018243 0.000010915 38 1 0.000006311 0.000005876 -0.000013980 39 1 -0.000016736 -0.000006155 0.000004337 40 1 0.000009649 -0.000012700 0.000009049 41 1 0.000016218 0.000027321 0.000009224 42 1 0.000024031 0.000044060 0.000019045 43 1 0.000001130 0.000003599 0.000002458 44 1 -0.000009287 -0.000005917 0.000010159 45 1 -0.000017628 0.000010494 0.000003236 46 1 -0.000000858 0.000000448 0.000000518 47 1 -0.000005855 0.000005139 -0.000010039 48 1 -0.000004876 0.000003110 0.000002971 ------------------------------------------------------------------- Cartesian Forces: Max 0.030906498 RMS 0.005283889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.045274236 RMS 0.002808720 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 171 172 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 173 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312357 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27879 0.00002 0.00000 0.00002 0.00002 3.27882 R2 3.24817 -0.00003 0.00000 -0.00004 -0.00004 3.24813 R3 2.56255 0.00000 0.00000 0.00000 0.00000 2.56256 R4 2.53653 -0.00001 0.00000 -0.00001 -0.00001 2.53652 R5 2.64973 0.00000 0.00000 0.00000 0.00000 2.64973 R6 1.83769 -0.00001 0.00000 -0.00002 -0.00002 1.83767 R7 2.55472 0.00000 0.00000 0.00000 0.00000 2.55473 R8 2.54328 0.00000 0.00000 0.00000 0.00000 2.54328 R9 2.73153 -0.00001 0.00000 -0.00001 -0.00001 2.73152 R10 2.49397 0.00000 0.00000 0.00000 0.00000 2.49397 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49331 0.00000 0.00000 0.00000 0.00000 2.49331 R13 2.46042 -0.00001 0.00000 -0.00001 -0.00001 2.46040 R14 2.60687 -0.00001 0.00000 -0.00001 -0.00001 2.60686 R15 2.22853 -0.04527 0.00000 -0.05000 -0.05000 2.17853 R16 2.04193 0.00000 0.00000 0.00000 0.00000 2.04193 R17 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R18 2.93595 0.00001 0.00000 0.00001 0.00001 2.93596 R19 2.06122 0.00000 0.00000 0.00000 0.00000 2.06123 R20 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R21 2.95611 0.00000 0.00000 0.00000 0.00000 2.95612 R22 2.88411 0.00000 0.00000 0.00000 0.00000 2.88411 R23 2.90149 0.00000 0.00000 0.00000 0.00000 2.90149 R24 2.84632 0.00000 0.00000 0.00000 0.00000 2.84632 R25 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R26 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R29 2.58129 0.00000 0.00000 0.00000 0.00000 2.58129 R30 2.04027 0.00000 0.00000 0.00000 0.00000 2.04028 R31 2.78710 -0.00006 0.00000 -0.00006 -0.00006 2.78703 R32 2.71441 -0.00090 0.00000 -0.00100 -0.00100 2.71341 R33 2.64502 0.00013 0.00000 0.00014 0.00014 2.64517 R34 2.64410 0.00013 0.00000 0.00014 0.00014 2.64424 R35 2.61842 -0.00015 0.00000 -0.00017 -0.00017 2.61825 R36 2.04965 -0.00001 0.00000 -0.00001 -0.00001 2.04964 R37 2.64390 0.00033 0.00000 0.00036 0.00036 2.64426 R38 2.04840 -0.00001 0.00000 -0.00002 -0.00002 2.04838 R39 2.64275 0.00033 0.00000 0.00037 0.00037 2.64312 R40 2.61964 -0.00014 0.00000 -0.00016 -0.00016 2.61948 R41 2.04849 -0.00001 0.00000 -0.00002 -0.00002 2.04847 R42 2.04764 -0.00001 0.00000 -0.00001 -0.00001 2.04763 R43 2.63336 0.00000 0.00000 0.00000 0.00000 2.63336 R44 2.63561 0.00000 0.00000 0.00000 0.00000 2.63561 R45 2.61836 0.00000 0.00000 0.00000 0.00000 2.61836 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61771 0.00000 0.00000 0.00000 0.00000 2.61771 R48 2.62743 0.00000 0.00000 0.00000 0.00000 2.62743 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61558 0.00000 0.00000 0.00000 0.00000 2.61558 R51 2.04748 0.00000 0.00000 0.00000 0.00000 2.04748 A1 1.56237 0.00001 0.00000 0.00001 0.00001 1.56238 A2 1.86557 0.00002 0.00000 0.00002 0.00002 1.86558 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10769 0.00000 0.00000 0.00000 0.00000 2.10769 A5 2.26047 0.00000 0.00000 0.00000 0.00000 2.26048 A6 1.78670 0.00000 0.00000 0.00000 0.00000 1.78670 A7 1.78513 0.00000 0.00000 0.00000 0.00000 1.78514 A8 1.95879 -0.00002 0.00000 -0.00002 -0.00002 1.95877 A9 2.01089 0.00000 0.00000 0.00000 0.00000 2.01089 A10 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A11 2.15018 0.00000 0.00000 0.00000 0.00000 2.15018 A12 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A13 2.14414 0.00000 0.00000 0.00000 0.00000 2.14414 A14 2.20983 0.00000 0.00000 0.00000 0.00000 2.20983 A15 1.95451 0.00000 0.00000 0.00000 0.00000 1.95451 A16 1.90522 0.00000 0.00000 0.00000 0.00000 1.90522 A17 1.85612 0.00000 0.00000 0.00000 0.00000 1.85612 A18 1.92942 -0.00001 0.00000 -0.00001 -0.00001 1.92941 A19 1.91771 0.00001 0.00000 0.00001 0.00001 1.91772 A20 1.89876 -0.00001 0.00000 -0.00001 -0.00001 1.89875 A21 1.91570 0.00000 0.00000 0.00000 0.00000 1.91571 A22 1.92936 0.00001 0.00000 0.00001 0.00001 1.92937 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86740 A24 1.91697 -0.00001 0.00000 -0.00002 -0.00002 1.91695 A25 1.90798 -0.00001 0.00000 -0.00001 -0.00001 1.90797 A26 1.92578 0.00001 0.00000 0.00001 0.00001 1.92579 A27 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A28 1.92719 0.00002 0.00000 0.00002 0.00002 1.92721 A29 1.88416 0.00001 0.00000 0.00001 0.00001 1.88416 A30 1.91546 -0.00001 0.00000 -0.00001 -0.00001 1.91545 A31 1.90353 -0.00001 0.00000 -0.00001 -0.00001 1.90352 A32 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A33 1.92060 0.00000 0.00000 0.00000 0.00000 1.92060 A34 1.92747 0.00000 0.00000 0.00000 0.00000 1.92748 A35 1.92825 -0.00001 0.00000 -0.00001 -0.00001 1.92824 A36 1.89969 0.00000 0.00000 0.00000 0.00000 1.89969 A37 1.89521 0.00000 0.00000 0.00000 0.00000 1.89521 A38 1.89190 0.00000 0.00000 0.00000 0.00000 1.89189 A39 1.98445 0.00000 0.00000 0.00000 0.00000 1.98445 A40 2.14267 -0.00002 0.00000 -0.00002 -0.00002 2.14265 A41 2.15602 0.00002 0.00000 0.00002 0.00002 2.15603 A42 1.92623 -0.00002 0.00000 -0.00002 -0.00002 1.92621 A43 2.11135 0.00000 0.00000 0.00000 0.00000 2.11135 A44 2.24539 0.00001 0.00000 0.00002 0.00002 2.24541 A45 1.99281 0.00003 0.00000 0.00003 0.00003 1.99285 A46 2.08150 -0.00001 0.00000 -0.00001 -0.00001 2.08149 A47 2.20886 -0.00002 0.00000 -0.00002 -0.00002 2.20883 A48 2.11419 -0.00004 0.00000 -0.00005 -0.00005 2.11415 A49 2.09058 -0.00005 0.00000 -0.00006 -0.00006 2.09053 A50 2.07839 0.00009 0.00000 0.00010 0.00010 2.07850 A51 2.10684 0.00002 0.00000 0.00002 0.00002 2.10686 A52 2.09920 0.00001 0.00000 0.00001 0.00001 2.09921 A53 2.07696 -0.00003 0.00000 -0.00003 -0.00003 2.07693 A54 2.08914 -0.00010 0.00000 -0.00011 -0.00011 2.08903 A55 2.10081 0.00005 0.00000 0.00005 0.00005 2.10086 A56 2.09318 0.00005 0.00000 0.00005 0.00005 2.09323 A57 2.09225 -0.00004 0.00000 -0.00004 -0.00004 2.09221 A58 2.09490 -0.00003 0.00000 -0.00004 -0.00004 2.09486 A59 2.09603 0.00007 0.00000 0.00008 0.00008 2.09611 A60 2.08986 -0.00010 0.00000 -0.00011 -0.00011 2.08975 A61 2.09318 0.00005 0.00000 0.00005 0.00005 2.09323 A62 2.10014 0.00005 0.00000 0.00006 0.00006 2.10020 A63 2.10605 0.00001 0.00000 0.00001 0.00001 2.10606 A64 2.08390 0.00001 0.00000 0.00001 0.00001 2.08391 A65 2.09323 -0.00002 0.00000 -0.00002 -0.00002 2.09320 A66 2.09828 0.00000 0.00000 0.00000 0.00000 2.09828 A67 2.13995 0.00000 0.00000 0.00000 0.00000 2.13995 A68 2.04448 0.00000 0.00000 0.00000 0.00000 2.04449 A69 2.09334 0.00000 0.00000 0.00000 0.00000 2.09333 A70 2.08755 0.00000 0.00000 0.00000 0.00000 2.08755 A71 2.10227 0.00000 0.00000 0.00000 0.00000 2.10227 A72 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 A73 2.07572 0.00000 0.00000 0.00000 0.00000 2.07573 A74 2.13664 0.00000 0.00000 0.00000 0.00000 2.13664 A75 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 A76 2.09983 0.00000 0.00000 0.00000 0.00000 2.09983 A77 2.11999 0.00000 0.00000 0.00000 0.00000 2.11999 A78 2.08113 0.00000 0.00000 0.00000 0.00000 2.08113 A79 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A80 2.08242 0.00000 0.00000 0.00000 0.00000 2.08242 A81 2.08469 0.00000 0.00000 0.00000 0.00000 2.08469 A82 2.05104 0.00000 0.00000 0.00000 0.00000 2.05105 A83 2.14742 0.00000 0.00000 0.00000 0.00000 2.14741 A84 3.13995 0.00001 0.00000 0.00001 0.00001 3.13996 A85 3.14350 -0.00001 0.00000 -0.00001 -0.00001 3.14349 D1 -0.00010 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 D2 3.13080 -0.00005 0.00000 -0.00006 -0.00006 3.13075 D3 0.00855 -0.00002 0.00000 -0.00002 -0.00002 0.00853 D4 -3.11282 0.00005 0.00000 0.00006 0.00006 -3.11276 D5 1.21777 -0.00001 0.00000 -0.00002 -0.00002 1.21776 D6 -0.89947 0.00000 0.00000 0.00000 0.00000 -0.89948 D7 -2.99694 -0.00003 0.00000 -0.00003 -0.00003 -2.99697 D8 0.00645 -0.00001 0.00000 -0.00001 -0.00001 0.00644 D9 3.08328 -0.00001 0.00000 -0.00001 -0.00001 3.08327 D10 -0.00816 0.00001 0.00000 0.00001 0.00001 -0.00815 D11 3.13766 0.00001 0.00000 0.00001 0.00001 3.13767 D12 -3.07760 0.00001 0.00000 0.00001 0.00001 -3.07759 D13 0.06822 0.00001 0.00000 0.00001 0.00001 0.06823 D14 -1.60457 -0.00001 0.00000 -0.00001 -0.00001 -1.60457 D15 2.53620 0.00000 0.00000 0.00000 0.00000 2.53620 D16 0.49045 0.00001 0.00000 0.00001 0.00001 0.49045 D17 1.45791 -0.00001 0.00000 -0.00001 -0.00001 1.45791 D18 -0.68451 0.00000 0.00000 0.00000 0.00000 -0.68451 D19 -2.73026 0.00001 0.00000 0.00001 0.00001 -2.73025 D20 -0.00291 0.00000 0.00000 0.00000 0.00000 -0.00291 D21 3.13201 0.00000 0.00000 0.00000 0.00000 3.13200 D22 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00174 D23 -3.13655 0.00001 0.00000 0.00001 0.00001 -3.13654 D24 0.00585 -0.00001 0.00000 -0.00001 -0.00001 0.00584 D25 -3.14016 -0.00001 0.00000 -0.00001 -0.00001 -3.14017 D26 -0.00840 0.00003 0.00000 0.00003 0.00003 -0.00837 D27 -3.13921 0.00008 0.00000 0.00009 0.00009 -3.13913 D28 0.01542 -0.00005 0.00000 -0.00005 -0.00005 0.01537 D29 -3.13255 -0.00013 0.00000 -0.00014 -0.00014 -3.13269 D30 0.92887 0.00000 0.00000 0.00000 0.00000 0.92887 D31 3.05354 0.00000 0.00000 0.00001 0.00001 3.05355 D32 -1.11435 0.00000 0.00000 0.00001 0.00001 -1.11434 D33 3.05749 0.00000 0.00000 0.00000 0.00000 3.05750 D34 -1.10102 0.00001 0.00000 0.00001 0.00001 -1.10101 D35 1.01428 0.00001 0.00000 0.00001 0.00001 1.01429 D36 -1.12979 -0.00001 0.00000 -0.00001 -0.00001 -1.12979 D37 0.99489 -0.00001 0.00000 -0.00001 -0.00001 0.99488 D38 3.11019 -0.00001 0.00000 -0.00001 -0.00001 3.11018 D39 -1.02843 -0.00004 0.00000 -0.00004 -0.00004 -1.02847 D40 1.10352 -0.00004 0.00000 -0.00005 -0.00005 1.10348 D41 -3.11694 -0.00003 0.00000 -0.00004 -0.00004 -3.11698 D42 3.13826 -0.00004 0.00000 -0.00004 -0.00004 3.13822 D43 -1.01297 -0.00004 0.00000 -0.00005 -0.00005 -1.01302 D44 1.04974 -0.00003 0.00000 -0.00003 -0.00003 1.04971 D45 1.03369 -0.00002 0.00000 -0.00002 -0.00002 1.03366 D46 -3.11754 -0.00003 0.00000 -0.00003 -0.00003 -3.11757 D47 -1.05483 -0.00002 0.00000 -0.00002 -0.00002 -1.05484 D48 -0.02664 -0.00006 0.00000 -0.00007 -0.00007 -0.02671 D49 -3.13453 -0.00006 0.00000 -0.00007 -0.00007 -3.13460 D50 2.04684 -0.00006 0.00000 -0.00007 -0.00007 2.04677 D51 -1.06105 -0.00006 0.00000 -0.00007 -0.00007 -1.06112 D52 -2.12640 -0.00008 0.00000 -0.00009 -0.00009 -2.12649 D53 1.04890 -0.00008 0.00000 -0.00009 -0.00009 1.04881 D54 1.00299 0.00000 0.00000 0.00000 0.00000 1.00300 D55 3.10067 0.00001 0.00000 0.00001 0.00001 3.10068 D56 -1.08961 0.00000 0.00000 0.00000 0.00000 -1.08961 D57 -1.13573 -0.00001 0.00000 -0.00001 -0.00001 -1.13574 D58 0.96194 0.00000 0.00000 0.00000 0.00000 0.96194 D59 3.05485 -0.00001 0.00000 -0.00001 -0.00001 3.05484 D60 3.07997 0.00001 0.00000 0.00001 0.00001 3.07997 D61 -1.10554 0.00001 0.00000 0.00001 0.00001 -1.10553 D62 0.98736 0.00000 0.00000 0.00000 0.00000 0.98737 D63 2.36580 0.00001 0.00000 0.00001 0.00001 2.36580 D64 -0.78753 -0.00004 0.00000 -0.00005 -0.00005 -0.78758 D65 -1.76953 0.00000 0.00000 0.00001 0.00001 -1.76952 D66 1.36033 -0.00005 0.00000 -0.00005 -0.00005 1.36028 D67 0.30648 -0.00001 0.00000 -0.00001 -0.00001 0.30647 D68 -2.84685 -0.00006 0.00000 -0.00007 -0.00007 -2.84692 D69 -0.01518 0.00004 0.00000 0.00005 0.00005 -0.01514 D70 3.13333 0.00013 0.00000 0.00014 0.00014 3.13348 D71 3.10421 -0.00004 0.00000 -0.00004 -0.00004 3.10416 D72 -0.03046 0.00005 0.00000 0.00006 0.00006 -0.03041 D73 2.83428 0.00007 0.00000 0.00008 0.00008 2.83436 D74 -0.30148 -0.00003 0.00000 -0.00003 -0.00003 -0.30151 D75 -0.31455 -0.00002 0.00000 -0.00002 -0.00002 -0.31457 D76 2.83287 -0.00012 0.00000 -0.00013 -0.00013 2.83274 D77 3.13587 -0.00011 0.00000 -0.00012 -0.00012 3.13575 D78 -0.02680 -0.00008 0.00000 -0.00008 -0.00008 -0.02688 D79 -0.01151 -0.00001 0.00000 -0.00001 -0.00001 -0.01152 D80 3.10901 0.00002 0.00000 0.00002 0.00002 3.10903 D81 -3.14046 0.00014 0.00000 0.00015 0.00015 -3.14031 D82 -0.00206 0.00007 0.00000 0.00008 0.00008 -0.00198 D83 0.00684 0.00004 0.00000 0.00004 0.00004 0.00689 D84 -3.13794 -0.00003 0.00000 -0.00003 -0.00003 -3.13797 D85 0.00804 -0.00003 0.00000 -0.00003 -0.00003 0.00801 D86 3.13847 0.00001 0.00000 0.00002 0.00002 3.13848 D87 -3.11275 -0.00006 0.00000 -0.00006 -0.00006 -3.11281 D88 0.01768 -0.00002 0.00000 -0.00002 -0.00002 0.01767 D89 3.13709 0.00006 0.00000 0.00007 0.00007 3.13716 D90 0.00018 0.00003 0.00000 0.00003 0.00003 0.00022 D91 0.00661 0.00002 0.00000 0.00002 0.00002 0.00664 D92 -3.13030 -0.00001 0.00000 -0.00001 -0.00001 -3.13030 D93 3.14150 -0.00003 0.00000 -0.00003 -0.00003 3.14146 D94 0.00172 -0.00002 0.00000 -0.00002 -0.00002 0.00170 D95 -0.00479 0.00000 0.00000 0.00000 0.00000 -0.00479 D96 3.13862 0.00001 0.00000 0.00001 0.00001 3.13864 D97 0.00121 -0.00003 0.00000 -0.00004 -0.00004 0.00118 D98 -3.13717 0.00003 0.00000 0.00004 0.00004 -3.13713 D99 3.14098 -0.00005 0.00000 -0.00005 -0.00005 3.14093 D100 0.00260 0.00002 0.00000 0.00002 0.00002 0.00262 D101 -3.10878 0.00002 0.00000 0.00002 0.00002 -3.10876 D102 0.02472 -0.00002 0.00000 -0.00002 -0.00002 0.02470 D103 0.00090 0.00002 0.00000 0.00002 0.00002 0.00093 D104 3.13441 -0.00002 0.00000 -0.00002 -0.00002 3.13439 D105 -0.02652 0.00002 0.00000 0.00002 0.00002 -0.02650 D106 3.10599 0.00000 0.00000 0.00000 0.00000 3.10599 D107 -3.13539 0.00002 0.00000 0.00002 0.00002 -3.13537 D108 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D109 -3.14158 -0.00004 0.00000 -0.00004 -0.00004 3.14157 D110 0.00168 -0.00003 0.00000 -0.00003 -0.00003 0.00166 D111 0.00817 0.00000 0.00000 0.00000 0.00000 0.00817 D112 -3.13175 0.00001 0.00000 0.00002 0.00002 -3.13174 D113 3.14091 0.00002 0.00000 0.00002 0.00002 3.14093 D114 -0.00025 -0.00001 0.00000 -0.00001 -0.00001 -0.00026 D115 -0.00236 0.00001 0.00000 0.00001 0.00001 -0.00234 D116 3.13967 -0.00002 0.00000 -0.00002 -0.00002 3.13964 D117 0.00042 0.00001 0.00000 0.00001 0.00001 0.00043 D118 -3.14078 -0.00002 0.00000 -0.00002 -0.00002 -3.14080 D119 3.14157 0.00004 0.00000 0.00005 0.00005 -3.14156 D120 0.00037 0.00002 0.00000 0.00002 0.00002 0.00039 D121 3.13491 -0.00003 0.00000 -0.00004 -0.00004 3.13487 D122 0.00223 -0.00001 0.00000 -0.00002 -0.00002 0.00221 D123 -0.00707 -0.00001 0.00000 -0.00001 -0.00001 -0.00707 D124 -3.13975 0.00001 0.00000 0.00001 0.00001 -3.13973 Item Value Threshold Converged? Maximum Force 0.045274 0.000002 NO RMS Force 0.002809 0.000001 NO Maximum Displacement 0.033501 0.000006 NO RMS Displacement 0.003124 0.000004 NO Predicted change in Energy=-1.176878D-04 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7351 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7188 -DE/DX = 0.0 ! ! R3 R(2,31) 1.356 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3423 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4022 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9725 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3519 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3458 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4455 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3197 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3595 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3194 -DE/DX = 0.0 ! ! R13 R(8,16) 1.302 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3795 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1528 -DE/DX = -0.0453 ! ! R16 R(10,32) 1.0805 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0806 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5536 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0908 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0905 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5643 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5262 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5354 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5062 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0926 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0918 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0926 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.366 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0797 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4748 -DE/DX = -0.0001 ! ! R32 R(19,23) 1.4359 -DE/DX = -0.0009 ! ! R33 R(20,21) 1.3998 -DE/DX = 0.0001 ! ! R34 R(20,25) 1.3993 -DE/DX = 0.0001 ! ! R35 R(21,22) 1.3855 -DE/DX = -0.0001 ! ! R36 R(21,37) 1.0846 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3993 -DE/DX = 0.0003 ! ! R38 R(22,38) 1.084 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3987 -DE/DX = 0.0003 ! ! R40 R(24,25) 1.3862 -DE/DX = -0.0001 ! ! R41 R(24,39) 1.084 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0836 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3935 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3947 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3856 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0816 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3852 -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) 1.3841 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0835 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5175 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.89 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5963 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.7617 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5158 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3702 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2807 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2293 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2158 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5869 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1961 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5351 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8502 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6142 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.9854 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.1613 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3481 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5473 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8772 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7904 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7619 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5446 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.994 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.8332 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.3185 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3399 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.3045 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.421 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9547 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7471 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0637 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2722 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0421 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4363 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4803 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8444 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5877 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.3975 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7007 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7646 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5316 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3639 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9717 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6522 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.1817 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.2603 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5568 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1316 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7784 -DE/DX = -0.0001 ! ! A50 A(21,20,25) 119.0892 -DE/DX = 0.0001 ! ! A51 A(20,21,22) 120.714 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2757 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9996 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6928 -DE/DX = -0.0001 ! ! A55 A(21,22,38) 120.3706 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9335 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8746 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0265 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0983 -DE/DX = 0.0001 ! ! A60 A(23,24,25) 119.7341 -DE/DX = -0.0001 ! ! A61 A(23,24,39) 119.9333 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3326 -DE/DX = 0.0001 ! ! A63 A(20,25,24) 120.6686 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3995 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9316 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2229 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6102 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1404 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9392 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6079 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4512 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.649 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9303 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4206 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2221 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3117 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4663 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2397 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4465 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3137 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.444 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5162 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0378 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9064 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1089 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0062 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.3785 -DE/DX = -0.0001 ! ! D3 D(16,1,17,18) 0.4887 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3479 -DE/DX = 0.0001 ! ! D5 D(34,4,13,12) 69.7724 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -51.5362 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -171.7138 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3692 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.6586 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4668 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.7753 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.3329 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.9092 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -91.9353 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 145.3134 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.1008 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 83.5318 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -39.2195 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -156.4321 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1669 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4505 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0999 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.7104 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3348 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.9186 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4794 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.8588 -DE/DX = 0.0001 ! ! D28 D(16,8,18,17) 0.8806 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.4899 -DE/DX = -0.0001 ! ! D30 D(5,12,13,4) 53.2203 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.9554 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.847 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.1817 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.0832 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.1143 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.7324 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.0027 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.2003 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -58.9271 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.2246 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -178.5898 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.8066 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.0418 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.1439 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.2246 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.6237 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.438 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.5304 -DE/DX = -0.0001 ! ! D49 D(4,13,26,31) -179.5993 -DE/DX = -0.0001 ! ! D50 D(12,13,26,27) 117.2714 -DE/DX = -0.0001 ! ! D51 D(12,13,26,31) -60.7975 -DE/DX = -0.0001 ! ! D52 D(14,13,26,27) -121.8388 -DE/DX = -0.0001 ! ! D53 D(14,13,26,31) 60.0923 -DE/DX = -0.0001 ! ! D54 D(13,14,15,46) 57.4675 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.6561 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4299 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.0733 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.1153 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0294 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4695 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.342 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.5721 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.5506 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.1252 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.3862 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.938 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.5595 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.1163 -DE/DX = -0.0001 ! ! D69 D(1,17,18,8) -0.8673 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.5351 -DE/DX = 0.0001 ! ! D71 D(36,17,18,8) 177.8554 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.7422 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.3971 -DE/DX = 0.0001 ! ! D74 D(8,18,20,25) -17.2752 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -18.0237 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.304 -DE/DX = -0.0001 ! ! D77 D(18,20,21,22) 179.6652 -DE/DX = -0.0001 ! ! D78 D(18,20,21,37) -1.5403 -DE/DX = -0.0001 ! ! D79 D(25,20,21,22) -0.6602 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.1342 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.9265 -DE/DX = 0.0001 ! ! D82 D(18,20,25,40) -0.1135 -DE/DX = 0.0001 ! ! D83 D(21,20,25,24) 0.3945 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.7925 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4589 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8219 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.3508 -DE/DX = -0.0001 ! ! D88 D(37,21,22,38) 1.0122 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.746 -DE/DX = 0.0001 ! ! D90 D(21,22,23,24) 0.0126 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3802 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3533 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9927 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0975 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2743 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8305 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0674 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.7445 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.9622 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1502 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.119 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4152 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0531 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.5873 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.5184 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.9603 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.6433 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.1647 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9985 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0949 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.4683 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.4353 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) 179.9623 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.015 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.1343 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8884 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0246 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9547 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9984 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0223 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.6149 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.1268 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.4054 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994982 7.918111 6.660269 2 9 0 -2.020007 10.819519 2.850140 3 9 0 2.374631 9.491680 -0.030081 4 8 0 1.073083 8.388937 4.440514 5 7 0 1.127035 11.142466 5.099369 6 7 0 2.135916 10.872286 5.957739 7 7 0 2.745448 12.491086 4.499476 8 7 0 -0.511863 7.350387 6.477154 9 7 0 3.808761 4.324999 12.011685 10 6 0 3.077922 11.705794 5.558201 11 6 0 1.512001 12.102334 4.238118 12 6 0 -0.102609 10.383801 5.141434 13 6 0 -0.066362 9.163598 4.180399 14 6 0 -1.364033 8.308508 4.359089 15 6 0 -1.365479 7.093886 3.419861 16 6 0 -1.497392 7.847889 5.786921 17 6 0 -2.212913 7.230642 8.027831 18 6 0 -0.893675 7.003039 7.756444 19 6 0 3.003609 4.785243 11.283248 20 6 0 0.107219 6.433495 8.677894 21 6 0 -0.114718 6.404780 10.059575 22 6 0 0.828688 5.861468 10.916725 23 6 0 2.020570 5.344337 10.397642 24 6 0 2.257548 5.376459 9.019758 25 6 0 1.304668 5.917310 8.170526 26 6 0 0.049274 9.657775 2.741049 27 6 0 1.168548 9.334831 1.976318 28 6 0 1.285765 9.818904 0.683354 29 6 0 0.322656 10.627966 0.103084 30 6 0 -0.799592 10.957060 0.855013 31 6 0 -0.915249 10.470349 2.145549 32 1 0 4.037941 11.753571 6.051809 33 1 0 0.869348 12.479972 3.455771 34 1 0 0.936381 7.967100 5.305993 35 1 0 -2.221072 8.943561 4.122541 36 1 0 -2.761512 7.018363 8.933178 37 1 0 -1.022688 6.826948 10.476446 38 1 0 0.652299 5.844748 11.986113 39 1 0 3.183132 4.977549 8.620697 40 1 0 1.483264 5.940055 7.102025 41 1 0 1.944559 8.712518 2.401123 42 1 0 0.450048 10.988855 -0.910222 43 1 0 -1.585147 11.585538 0.452712 44 1 0 -0.937380 11.040989 4.894445 45 1 0 -0.217283 10.041912 6.170599 46 1 0 -0.480656 6.480248 3.600383 47 1 0 -2.257214 6.484677 3.585434 48 1 0 -1.357852 7.417464 2.376613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887312 0.000000 3 F 8.721791 5.419564 0.000000 4 O 4.658126 4.243138 4.785007 0.000000 5 N 5.461125 3.881649 5.531080 2.831770 0.000000 6 N 5.962115 5.189572 6.149557 3.098163 1.351902 7 N 7.650729 5.312627 5.445257 4.430339 2.190413 8 N 2.553766 5.240668 7.433780 2.781823 4.354783 9 N 9.372248 12.652558 13.181634 9.017880 10.072221 10 C 7.241633 5.840202 6.051926 4.033627 2.081784 11 C 6.609646 4.005892 5.077122 3.744720 1.345845 12 C 4.092958 3.019320 5.803203 2.419302 1.445463 13 C 4.034577 2.885895 4.877932 1.402175 2.486889 14 C 2.847426 3.002066 5.885772 2.439801 3.845094 15 C 3.719525 3.825353 5.624939 2.943718 5.042258 16 C 1.735063 4.210510 7.178587 2.951759 4.267854 17 C 1.718858 6.302835 9.543992 5.000826 5.918911 18 C 2.540560 6.317116 8.803700 4.096857 5.317722 19 C 8.195724 11.522435 12.269376 7.970982 9.065107 20 C 3.987298 7.597697 9.503814 4.765714 6.001689 21 C 4.705462 8.665794 10.840985 6.076314 6.970743 22 C 6.080103 9.887726 11.636191 6.956230 7.862543 23 C 6.763730 10.162119 11.227788 6.756826 7.904960 24 C 6.294144 9.273001 9.942250 5.607803 7.063592 25 C 4.977054 7.961885 9.009489 4.480576 6.063481 26 C 5.258727 2.375600 3.621330 2.355062 2.987900 27 C 6.425066 3.624190 2.346246 2.641229 3.608700 28 C 7.593504 4.077293 1.342272 4.025704 4.612830 29 C 7.832413 3.615395 2.349357 4.938592 5.086708 30 C 6.910567 2.342833 3.606441 4.791450 4.664851 31 C 5.587656 1.356046 4.063799 3.681386 3.653452 32 H 8.033864 6.915336 6.698667 4.765230 3.123134 33 H 6.783246 3.387073 4.831866 4.212813 2.134652 34 H 4.158375 4.786203 5.732939 0.972464 3.187788 35 H 2.844388 2.275665 6.218134 3.355618 4.123008 36 H 2.455641 7.211238 10.622489 6.063548 6.843034 37 H 4.432131 8.665783 11.359123 6.577578 7.222046 38 H 6.779831 10.740370 12.674993 7.974084 8.701633 39 H 7.117533 9.721141 9.791170 5.793428 7.391446 40 H 4.915541 7.359388 8.017201 3.639905 5.585929 41 H 6.570424 4.512079 2.588978 2.241270 3.722032 42 H 8.866230 4.502241 2.592334 5.981482 6.049553 43 H 7.346524 2.554125 4.505238 5.760817 5.398488 44 H 4.135726 2.323857 6.133573 3.358779 2.077041 45 H 3.530710 3.857452 6.743085 2.718559 2.041064 46 H 4.213334 4.664948 5.513770 2.600580 5.154406 47 H 3.471836 4.403156 6.600606 3.930425 5.953162 48 H 4.613084 3.498093 4.901630 3.333600 5.240582 6 7 8 9 10 6 N 0.000000 7 N 2.262426 0.000000 8 N 4.436699 6.399067 0.000000 9 N 9.072797 11.146699 7.645378 0.000000 10 C 1.319750 1.359456 5.718443 9.831466 0.000000 11 C 2.204401 1.319404 5.629414 11.233450 2.086138 12 C 2.432276 3.600581 3.339647 9.960334 3.469457 13 C 3.305841 4.368095 2.959948 9.987877 4.271723 14 C 4.623666 5.865279 2.475962 10.059243 5.719299 15 C 5.742552 6.869865 3.184571 10.404756 6.751741 16 C 4.730442 6.420162 1.301997 8.905824 5.989093 17 C 6.038143 8.044060 2.304888 7.782957 7.356561 18 C 5.233052 7.346408 1.379498 6.884176 6.536188 19 C 8.134250 10.269675 6.483598 1.179286 8.981966 20 C 5.587282 7.817534 2.463171 5.409375 6.808428 21 C 6.469082 8.725730 3.726344 4.850764 7.652194 22 C 7.169985 9.423741 4.870703 3.527111 8.241904 23 C 7.091140 9.294613 5.080126 2.615686 8.062649 24 C 6.292445 8.443276 4.246276 3.530363 7.260569 25 C 5.489917 7.665962 2.867229 4.853910 6.593574 26 C 4.021966 4.288248 4.426894 11.336532 4.615564 27 C 4.376218 4.337612 5.198011 11.522922 4.700751 28 C 5.445321 4.882010 6.549287 12.840545 5.525968 29 C 6.133889 5.354381 7.215796 13.917439 6.205764 30 C 5.887463 5.310617 6.685757 13.772890 6.141311 31 C 4.899383 4.798442 5.353474 12.546802 5.396103 32 H 2.098382 2.150396 6.345838 9.526612 1.080540 33 H 3.232444 2.146904 6.111394 12.179795 3.146008 34 H 3.209948 4.938587 1.961980 8.153636 4.315975 35 H 5.106004 6.115009 3.317197 10.951192 6.145762 36 H 6.905850 8.940638 3.347121 7.739503 8.213493 37 H 6.838146 9.055687 4.065620 5.653284 8.050296 38 H 7.988651 10.227649 5.828452 3.503362 9.030700 39 H 6.552551 8.580749 4.886525 3.509421 7.393188 40 H 5.105120 7.161171 2.521910 5.667549 6.178193 41 H 4.165421 4.395689 4.950094 10.727930 4.495704 42 H 7.072810 6.065508 8.290781 14.921917 7.018563 43 H 6.682842 5.995863 7.441932 14.677178 6.915540 44 H 3.256410 3.977688 4.038140 10.875913 4.123734 45 H 2.504471 4.191525 2.724896 9.111005 3.741912 46 H 5.629705 6.880864 3.005649 9.684740 6.618373 47 H 6.646694 7.870136 3.486796 10.604809 7.721110 48 H 6.080023 6.861870 4.187437 11.361859 6.941784 11 12 13 14 15 11 C 0.000000 12 C 2.525133 0.000000 13 C 3.336274 1.553640 0.000000 14 C 4.762280 2.551489 1.564308 0.000000 15 C 5.833865 3.922014 2.559264 1.535401 0.000000 16 C 5.436500 2.965287 2.521875 1.506207 2.487748 17 C 7.209042 4.767293 4.811106 3.916894 4.687241 18 C 6.645953 4.346679 4.259174 3.669810 4.363119 19 C 10.266380 8.872109 8.890736 8.912557 9.287175 20 C 7.336263 5.306175 5.264130 4.932781 5.500169 21 C 8.306485 6.326205 6.494469 6.138445 6.791544 22 C 9.166194 7.394106 7.555348 7.334755 7.907983 23 C 9.157996 7.584973 7.589214 7.530337 7.950829 24 C 8.285971 6.759084 6.569808 6.590493 6.887287 25 C 7.332212 5.577219 5.323460 5.231333 5.575198 26 C 3.218175 2.512376 1.526208 2.536929 3.005967 27 C 3.590650 3.568492 2.532251 3.625590 3.677900 28 C 4.231026 4.703315 3.806178 4.776374 4.684366 29 C 4.548275 5.062157 4.349736 5.132093 5.132303 30 C 4.254470 4.380390 3.848678 4.428540 4.671487 31 C 3.596353 3.105350 2.562970 3.126455 3.636905 32 H 3.129135 4.455244 5.201484 6.626845 7.605048 33 H 1.080593 2.860086 3.521217 4.817165 5.831437 34 H 4.309507 2.635721 1.924595 2.510994 3.101380 35 H 4.891527 2.756868 2.166689 1.092594 2.155712 36 H 8.133465 5.724794 5.869820 4.953757 5.687818 37 H 8.554009 6.477662 6.783414 6.303459 7.069947 38 H 9.996393 8.247576 8.512368 8.264817 8.888894 39 H 8.530078 7.220036 6.913644 7.066350 7.226164 40 H 6.795327 5.109383 4.618276 4.608727 4.796352 41 H 3.879756 3.807018 2.722700 3.865700 3.822846 42 H 5.373359 6.106886 5.432555 6.183914 6.100536 43 H 4.918201 5.062234 4.697675 5.103685 5.387686 44 H 2.748942 1.090753 2.189322 2.816929 4.235243 45 H 3.312136 1.090513 2.180621 2.757044 4.192346 46 H 5.998769 4.213726 2.776406 2.167608 1.091812 47 H 6.796399 4.718753 3.511472 2.173171 1.092584 48 H 5.800798 4.244882 2.823221 2.173524 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.432004 0.000000 18 C 2.226492 1.365958 0.000000 19 C 7.736176 6.617388 5.704892 0.000000 20 C 3.596249 2.537920 1.474869 4.230093 0.000000 21 C 4.716982 3.035202 2.503817 3.720785 1.399687 22 C 5.972554 4.412673 3.775857 2.454156 2.420764 23 C 6.316849 5.205433 4.268495 1.436401 2.793692 24 C 5.537036 4.940337 3.764563 2.455510 2.420354 25 C 4.154545 3.757469 2.486560 3.722501 1.399197 26 C 3.865902 6.241677 5.752475 10.268341 6.756143 27 C 4.882512 7.244494 6.565050 10.520701 7.379383 28 C 6.138180 8.537048 7.918817 11.859447 8.761429 29 C 6.583874 8.987354 8.555319 12.896550 9.548160 30 C 5.871762 8.205668 7.954426 12.700542 9.081983 31 C 4.525017 6.839654 6.595820 11.453184 7.746816 32 H 6.779707 7.964592 7.056498 8.774702 7.116889 33 H 5.700167 7.613116 7.183372 11.181830 8.025665 34 H 2.483698 4.227154 3.206748 7.079917 3.795942 35 H 2.119993 4.264439 4.328147 9.791048 5.698474 36 H 3.490708 1.079665 2.207657 6.614097 2.938853 37 H 4.822790 2.752330 2.728747 4.585909 2.160158 38 H 6.860300 5.079187 4.649921 2.673056 3.404122 39 H 6.178708 5.877518 4.633562 2.675516 3.403571 40 H 3.775399 4.022991 2.684780 4.596484 2.149500 41 H 4.904919 7.151250 6.297409 9.769197 6.925866 42 H 7.649177 10.055064 9.633453 13.917118 10.620772 43 H 6.513948 8.760231 8.649968 13.586803 9.851968 44 H 3.362442 5.095472 4.949544 9.771518 6.052658 45 H 2.568973 3.916004 3.493874 8.009113 4.405962 46 H 2.772209 4.813117 4.209125 8.604624 5.111643 47 H 2.698559 4.504810 4.418740 9.477377 5.614829 48 H 3.440194 5.718592 5.415698 10.260559 6.543758 21 22 23 24 25 21 C 0.000000 22 C 1.385608 0.000000 23 C 2.407963 1.399091 0.000000 24 C 2.786810 2.423914 1.398483 0.000000 25 C 2.412631 2.787703 2.408498 1.386252 0.000000 26 C 8.010599 9.047713 9.006397 7.913806 6.711655 27 C 8.693159 9.597429 9.357814 8.152587 7.075747 28 C 10.076265 10.981444 10.720498 9.496068 8.442780 29 C 10.823969 11.828373 11.695195 10.527545 9.393521 30 C 10.291563 11.395368 11.424437 10.351439 9.129278 31 C 8.933169 10.060647 10.148501 9.125190 7.871374 32 H 7.868693 8.287556 8.002145 7.255762 6.783928 33 H 9.026991 9.973569 10.021586 9.129345 8.092401 34 H 5.112944 5.993797 5.829172 4.716880 3.541585 35 H 6.791944 8.059855 8.385871 7.534254 6.162403 36 H 2.941220 4.261737 5.274024 5.281506 4.281095 37 H 1.084628 2.133915 3.386114 3.871151 3.400190 38 H 2.147906 1.083966 2.155415 3.405199 3.871634 39 H 3.870810 3.405358 2.154905 1.084013 2.148123 40 H 3.393615 3.871251 3.391854 2.143562 1.083563 41 H 8.259429 9.049261 8.677254 7.418462 6.442721 42 H 11.902485 12.896129 12.735577 11.548616 10.436040 43 H 11.013366 12.169107 12.282322 11.256698 10.002224 44 H 6.989262 8.137217 8.454969 7.701472 6.481633 45 H 5.325728 6.410607 6.703961 6.000745 4.829946 46 H 6.469989 7.458292 7.331381 6.171364 4.938672 47 H 6.819910 7.978660 8.124407 7.151440 5.833693 48 H 7.848491 8.951848 8.946983 7.833785 6.550488 26 27 28 29 30 26 C 0.000000 27 C 1.393514 0.000000 28 C 2.406030 1.385576 0.000000 29 C 2.823981 2.428320 1.385234 0.000000 30 C 2.442509 2.786132 2.381928 1.390374 0.000000 31 C 1.394704 2.379128 2.721554 2.393515 1.384106 32 H 5.591329 5.540158 6.335434 7.103356 7.144428 33 H 3.024590 3.488583 3.865357 3.869019 3.445078 34 H 3.197543 3.607121 4.991997 5.875979 5.636017 35 H 2.751925 4.030992 4.989202 5.046168 4.092863 36 H 7.294482 8.319212 9.606408 10.025561 9.198870 37 H 8.306566 9.129248 10.496923 11.129435 10.472801 38 H 10.018683 10.613349 11.997814 12.813829 12.334712 39 H 8.142226 8.197086 9.488948 10.614107 10.579343 40 H 5.907274 6.156007 7.502253 8.503452 8.331082 41 H 2.145033 1.081631 2.146819 3.403013 3.867660 42 H 3.906939 3.403550 2.146321 1.083171 2.163023 43 H 3.409412 3.869095 3.378806 2.163075 1.083479 44 H 2.742969 3.982634 4.916213 4.971460 4.042653 45 H 3.461275 4.473531 5.693746 6.119619 5.425130 46 H 3.334061 3.675066 4.772413 5.484522 5.261238 47 H 4.012658 4.737983 5.664965 5.995776 5.438940 48 H 2.670545 3.196753 3.952562 4.277893 3.893028 31 32 33 34 35 31 C 0.000000 32 H 6.437360 0.000000 33 H 2.989991 4.160175 0.000000 34 H 4.436574 4.951089 4.877892 0.000000 35 H 2.818644 7.126954 4.743572 3.510491 0.000000 36 H 7.835611 8.772516 8.544841 5.266022 5.209672 37 H 9.093390 8.334205 9.210122 5.645483 6.803548 38 H 10.985904 9.032869 10.809257 7.014918 8.927186 39 H 9.428420 7.296873 9.397681 4.997256 8.072674 40 H 7.130433 6.436326 7.512827 2.762919 5.623209 41 H 3.366569 5.192086 4.057348 3.163912 4.513219 42 H 3.386831 7.869412 4.632617 6.928842 6.053662 43 H 2.134973 7.937080 3.980317 6.557861 4.566409 44 H 2.807587 5.157623 2.721161 3.623417 2.577384 45 H 4.107522 4.588117 3.807256 2.526525 3.068564 46 H 4.269230 7.364451 6.151432 2.669799 3.060982 47 H 4.445191 8.571652 6.762822 3.918794 2.517121 48 H 3.093444 7.837313 5.635068 3.761233 2.474345 36 37 38 39 40 36 H 0.000000 37 H 2.332772 0.000000 38 H 4.727779 2.459552 0.000000 39 H 6.292961 4.955099 4.299206 0.000000 40 H 4.746999 4.295706 4.955189 2.474335 0.000000 41 H 8.227090 8.807426 10.087917 7.359834 5.477026 42 H 11.089249 12.212560 13.885899 11.594997 9.526490 43 H 9.703671 11.110166 13.076015 11.537677 9.246621 44 H 5.985010 6.994580 8.934190 8.223678 6.062380 45 H 4.821493 5.433689 7.224441 6.573703 4.537030 46 H 5.824995 6.906101 8.485747 6.394137 4.050961 47 H 5.397916 7.009083 8.913258 7.564567 5.162770 48 H 6.716999 8.128242 9.942667 8.097055 5.708256 41 42 43 44 45 41 H 0.000000 42 H 4.287223 0.000000 43 H 4.950695 2.521040 0.000000 44 H 4.465871 5.968403 4.521629 0.000000 45 H 4.544205 7.174961 6.078493 1.773490 0.000000 46 H 3.507552 6.445100 6.098502 4.762725 4.400093 47 H 4.901098 6.915765 6.023654 4.920920 4.847506 48 H 3.547349 5.179442 4.596292 4.432404 4.752152 46 47 48 46 H 0.000000 47 H 1.776626 0.000000 48 H 1.773545 1.772058 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2324644 0.0731086 0.0654996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10257 -24.85767 -24.84138 -19.27685 -14.54264 Alpha occ. eigenvalues -- -14.48211 -14.47465 -14.46558 -14.44186 -10.40062 Alpha occ. eigenvalues -- -10.39510 -10.39468 -10.39083 -10.36477 -10.36453 Alpha occ. eigenvalues -- -10.35714 -10.35440 -10.35372 -10.35338 -10.34421 Alpha occ. eigenvalues -- -10.34149 -10.33928 -10.33591 -10.33529 -10.33402 Alpha occ. eigenvalues -- -10.32922 -10.32805 -10.32526 -10.32485 -10.31953 Alpha occ. eigenvalues -- -10.30225 -8.12228 -6.07136 -6.06764 -6.06460 Alpha occ. eigenvalues -- -1.34328 -1.33123 -1.18547 -1.14604 -1.09787 Alpha occ. eigenvalues -- -1.01101 -1.00706 -0.98752 -0.98681 -0.94763 Alpha occ. eigenvalues -- -0.93383 -0.92507 -0.90737 -0.88417 -0.87439 Alpha occ. eigenvalues -- -0.86228 -0.84429 -0.83868 -0.77680 -0.76398 Alpha occ. eigenvalues -- -0.74958 -0.73441 -0.73011 -0.71879 -0.70491 Alpha occ. eigenvalues -- -0.69394 -0.68852 -0.66173 -0.66013 -0.64227 Alpha occ. eigenvalues -- -0.63302 -0.63144 -0.62008 -0.61119 -0.59649 Alpha occ. eigenvalues -- -0.58491 -0.57797 -0.57387 -0.56576 -0.55875 Alpha occ. eigenvalues -- -0.55487 -0.55454 -0.54248 -0.53639 -0.53504 Alpha occ. eigenvalues -- -0.53003 -0.52738 -0.52207 -0.51712 -0.51549 Alpha occ. eigenvalues -- -0.50323 -0.50052 -0.49691 -0.48910 -0.47512 Alpha occ. eigenvalues -- -0.47406 -0.46902 -0.46703 -0.46005 -0.45544 Alpha occ. eigenvalues -- -0.45010 -0.44959 -0.43964 -0.43442 -0.42971 Alpha occ. eigenvalues -- -0.41672 -0.41403 -0.38921 -0.38638 -0.37345 Alpha occ. eigenvalues -- -0.37071 -0.36748 -0.36133 -0.35498 -0.34702 Alpha occ. eigenvalues -- -0.33805 -0.32381 -0.31236 Alpha virt. eigenvalues -- -0.00683 0.02712 0.04129 0.04678 0.06224 Alpha virt. eigenvalues -- 0.07353 0.08370 0.10051 0.10187 0.13351 Alpha virt. eigenvalues -- 0.14680 0.15657 0.16872 0.17216 0.17634 Alpha virt. eigenvalues -- 0.18707 0.19663 0.20258 0.20518 0.21195 Alpha virt. eigenvalues -- 0.22078 0.22342 0.22908 0.23199 0.24017 Alpha virt. eigenvalues -- 0.24239 0.24494 0.25003 0.25324 0.25393 Alpha virt. eigenvalues -- 0.25719 0.26493 0.26815 0.27547 0.28508 Alpha virt. eigenvalues -- 0.29548 0.30080 0.30399 0.31070 0.31775 Alpha virt. eigenvalues -- 0.32554 0.33174 0.33606 0.34144 0.35403 Alpha virt. eigenvalues -- 0.35876 0.36924 0.37521 0.38440 0.39277 Alpha virt. eigenvalues -- 0.39839 0.40522 0.41266 0.42074 0.43520 Alpha virt. eigenvalues -- 0.44054 0.45810 0.46358 0.47530 0.48073 Alpha virt. eigenvalues -- 0.50780 0.51196 0.51876 0.54201 0.54975 Alpha virt. eigenvalues -- 0.56324 0.56817 0.57347 0.58026 0.58749 Alpha virt. eigenvalues -- 0.59371 0.60238 0.60548 0.60676 0.61535 Alpha virt. eigenvalues -- 0.61553 0.62356 0.62635 0.63348 0.63813 Alpha virt. eigenvalues -- 0.64129 0.64766 0.65254 0.65509 0.65944 Alpha virt. eigenvalues -- 0.65975 0.66476 0.66785 0.67431 0.67628 Alpha virt. eigenvalues -- 0.67650 0.68340 0.68700 0.69533 0.70054 Alpha virt. eigenvalues -- 0.71191 0.71319 0.72745 0.72944 0.73453 Alpha virt. eigenvalues -- 0.73898 0.74111 0.74792 0.75759 0.76382 Alpha virt. eigenvalues -- 0.77712 0.78220 0.78533 0.79486 0.80216 Alpha virt. eigenvalues -- 0.80666 0.81288 0.81934 0.82755 0.84315 Alpha virt. eigenvalues -- 0.84586 0.85272 0.86010 0.86134 0.86592 Alpha virt. eigenvalues -- 0.87044 0.87236 0.87844 0.88517 0.89384 Alpha virt. eigenvalues -- 0.89677 0.89937 0.90310 0.90727 0.91638 Alpha virt. eigenvalues -- 0.91814 0.92005 0.92741 0.92967 0.93877 Alpha virt. eigenvalues -- 0.94459 0.94889 0.95770 0.96008 0.96094 Alpha virt. eigenvalues -- 0.96687 0.97236 0.97852 0.98702 0.99380 Alpha virt. eigenvalues -- 0.99737 1.00189 1.01096 1.01899 1.02162 Alpha virt. eigenvalues -- 1.03563 1.03861 1.04154 1.05644 1.06578 Alpha virt. eigenvalues -- 1.07610 1.08357 1.09250 1.09697 1.09986 Alpha virt. eigenvalues -- 1.11671 1.13289 1.14421 1.16343 1.17754 Alpha virt. eigenvalues -- 1.18141 1.18520 1.19019 1.19295 1.20738 Alpha virt. eigenvalues -- 1.21250 1.23076 1.24239 1.25349 1.25797 Alpha virt. eigenvalues -- 1.26596 1.27637 1.28365 1.28577 1.29803 Alpha virt. eigenvalues -- 1.30557 1.31426 1.32616 1.34356 1.34847 Alpha virt. eigenvalues -- 1.35996 1.36906 1.37276 1.38571 1.38685 Alpha virt. eigenvalues -- 1.41016 1.41454 1.42361 1.43385 1.43851 Alpha virt. eigenvalues -- 1.44290 1.44705 1.45420 1.45644 1.45722 Alpha virt. eigenvalues -- 1.46210 1.47143 1.48440 1.48843 1.50491 Alpha virt. eigenvalues -- 1.51201 1.51337 1.52137 1.53349 1.54679 Alpha virt. eigenvalues -- 1.55024 1.56338 1.57335 1.58409 1.58796 Alpha virt. eigenvalues -- 1.59260 1.60367 1.60953 1.61943 1.62951 Alpha virt. eigenvalues -- 1.63707 1.64768 1.67771 1.68112 1.70687 Alpha virt. eigenvalues -- 1.71415 1.74084 1.74836 1.76134 1.77398 Alpha virt. eigenvalues -- 1.78222 1.81568 1.82895 1.83396 1.83918 Alpha virt. eigenvalues -- 1.84714 1.84878 1.85863 1.86900 1.87762 Alpha virt. eigenvalues -- 1.87909 1.88708 1.89895 1.90353 1.91136 Alpha virt. eigenvalues -- 1.91414 1.92404 1.93211 1.94073 1.94923 Alpha virt. eigenvalues -- 1.95033 1.96302 1.96948 1.97924 1.98748 Alpha virt. eigenvalues -- 1.99591 2.00277 2.00632 2.01308 2.01609 Alpha virt. eigenvalues -- 2.02125 2.02408 2.03201 2.03818 2.04227 Alpha virt. eigenvalues -- 2.04552 2.05066 2.05543 2.06120 2.06896 Alpha virt. eigenvalues -- 2.08429 2.09294 2.09589 2.11400 2.12978 Alpha virt. eigenvalues -- 2.13474 2.14072 2.14479 2.15368 2.16060 Alpha virt. eigenvalues -- 2.17333 2.17953 2.18378 2.19219 2.19263 Alpha virt. eigenvalues -- 2.20093 2.21660 2.22957 2.23428 2.24814 Alpha virt. eigenvalues -- 2.25086 2.26520 2.28992 2.30684 2.30906 Alpha virt. eigenvalues -- 2.31242 2.32237 2.33295 2.34565 2.34952 Alpha virt. eigenvalues -- 2.35681 2.36472 2.36829 2.37436 2.38404 Alpha virt. eigenvalues -- 2.38705 2.40409 2.40611 2.40935 2.41593 Alpha virt. eigenvalues -- 2.43366 2.43531 2.44098 2.44795 2.45318 Alpha virt. eigenvalues -- 2.47361 2.47787 2.48286 2.48687 2.49458 Alpha virt. eigenvalues -- 2.49775 2.51699 2.52576 2.52800 2.53792 Alpha virt. eigenvalues -- 2.55604 2.56675 2.57142 2.57633 2.58277 Alpha virt. eigenvalues -- 2.59138 2.59805 2.60424 2.60972 2.62142 Alpha virt. eigenvalues -- 2.63997 2.64795 2.65316 2.66117 2.66847 Alpha virt. eigenvalues -- 2.67373 2.67980 2.70212 2.70940 2.71747 Alpha virt. eigenvalues -- 2.72237 2.72622 2.73466 2.73754 2.73993 Alpha virt. eigenvalues -- 2.75202 2.77017 2.77218 2.78303 2.78939 Alpha virt. eigenvalues -- 2.80205 2.81215 2.82923 2.83594 2.83949 Alpha virt. eigenvalues -- 2.85474 2.86010 2.88237 2.89537 2.89790 Alpha virt. eigenvalues -- 2.90461 2.91878 2.92940 2.94337 2.96439 Alpha virt. eigenvalues -- 2.97860 2.99423 3.00040 3.01610 3.03021 Alpha virt. eigenvalues -- 3.04562 3.05375 3.10719 3.12093 3.13544 Alpha virt. eigenvalues -- 3.14475 3.15163 3.16776 3.17619 3.21515 Alpha virt. eigenvalues -- 3.22958 3.25227 3.26704 3.27400 3.30092 Alpha virt. eigenvalues -- 3.31534 3.32224 3.33484 3.37924 3.41833 Alpha virt. eigenvalues -- 3.43986 3.45107 3.46709 3.47798 3.54011 Alpha virt. eigenvalues -- 3.55290 3.56718 3.57524 3.58121 3.59786 Alpha virt. eigenvalues -- 3.60855 3.66343 3.67694 3.86462 3.87898 Alpha virt. eigenvalues -- 3.92185 4.03320 4.12578 4.13665 4.14972 Alpha virt. eigenvalues -- 4.18228 4.19985 4.21160 4.23580 4.24199 Alpha virt. eigenvalues -- 4.26167 4.30716 4.34104 4.34861 4.38617 Alpha virt. eigenvalues -- 4.42906 4.47055 4.48878 4.50795 4.51944 Alpha virt. eigenvalues -- 4.54466 4.55927 4.61068 4.71592 4.72809 Alpha virt. eigenvalues -- 4.76987 4.83861 4.94888 4.98881 5.39939 Alpha virt. eigenvalues -- 5.85137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.301078 -0.000066 0.000000 -0.000362 -0.000013 -0.000002 2 F -0.000066 9.106387 0.000000 0.000018 -0.000078 -0.000001 3 F 0.000000 0.000000 9.092057 0.000000 0.000000 0.000000 4 O -0.000362 0.000018 0.000000 8.225414 -0.002485 0.002999 5 N -0.000013 -0.000078 0.000000 -0.002485 6.713897 0.292388 6 N -0.000002 -0.000001 0.000000 0.002999 0.292388 6.765170 7 N 0.000000 0.000000 0.000000 -0.000056 -0.078036 -0.067655 8 N -0.082240 0.000000 0.000000 -0.016839 0.000010 -0.000036 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000316 -0.119317 0.482478 11 C 0.000000 0.000025 -0.000001 0.000714 0.380488 -0.105810 12 C 0.001369 -0.006197 0.000000 -0.058031 0.248939 -0.050292 13 C 0.001249 0.002432 -0.000031 0.235321 -0.054148 -0.002296 14 C -0.054147 -0.007642 0.000000 -0.046337 0.003786 0.000001 15 C 0.000415 -0.000106 0.000000 -0.004898 -0.000089 0.000000 16 C 0.322150 0.000277 0.000000 -0.009363 0.000054 -0.000039 17 C 0.310970 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0.000000 0.000000 0.000000 0.494585 -0.000106 42 H 0.000000 0.000000 0.000000 0.000000 -0.000106 0.514730 43 H 0.000000 0.000000 0.000000 0.000000 0.000008 -0.004333 44 H 0.000000 0.000000 0.000000 0.000000 -0.000023 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000015 0.000000 46 H 0.000000 0.000000 0.000000 0.000058 0.000042 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000140 -0.000894 0.000123 0.002457 -0.000216 2 F -0.000087 0.013609 0.000129 -0.000005 -0.000002 0.000052 3 F -0.000016 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003204 -0.002250 0.011322 0.000168 0.000016 5 N 0.000000 -0.033243 -0.032409 -0.000002 0.000001 0.000000 6 N 0.000000 0.002736 0.005293 0.000000 0.000000 0.000000 7 N 0.000000 0.000092 -0.000192 0.000000 0.000000 0.000000 8 N 0.000000 0.000197 0.002619 0.003937 -0.000223 0.000095 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000205 -0.000023 0.000000 0.000000 0.000000 11 C -0.000004 -0.000620 0.003897 0.000000 0.000000 0.000001 12 C 0.000005 0.372573 0.381725 0.000400 -0.000063 0.000046 13 C -0.000113 -0.032984 -0.033142 -0.006441 0.004449 -0.008580 14 C 0.000000 0.001351 -0.009127 -0.034379 -0.031082 -0.029989 15 C 0.000001 -0.000113 0.000018 0.390237 0.387501 0.387064 16 C 0.000000 0.000322 0.005078 -0.007976 -0.003527 0.005412 17 C 0.000000 0.000000 -0.000075 -0.000006 -0.000091 0.000001 18 C 0.000000 -0.000013 0.000713 0.000039 -0.000023 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000001 -0.000036 -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 0.004878 -0.008455 0.005178 -0.001721 0.000027 0.007906 27 C 0.000221 -0.000122 -0.000075 0.000456 0.000017 0.000129 28 C 0.002452 0.000006 0.000001 0.000001 0.000001 -0.000082 29 C -0.026711 -0.000012 0.000000 0.000000 0.000000 -0.000020 30 C 0.370432 0.000209 0.000000 0.000004 0.000000 -0.000057 31 C -0.027954 0.000228 0.000087 0.000041 0.000063 0.001211 32 H 0.000000 0.000005 -0.000016 0.000000 0.000000 0.000000 33 H 0.000021 0.000647 -0.000091 0.000000 0.000000 0.000000 34 H 0.000000 0.000083 0.002356 -0.000016 -0.000044 -0.000021 35 H 0.000003 0.000718 0.000135 0.004501 -0.003051 -0.003250 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 0.000058 0.000000 0.000000 41 H 0.000008 -0.000023 -0.000015 0.000042 0.000002 -0.000005 42 H -0.004333 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.514683 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.535745 -0.020177 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.020177 0.521305 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.539858 -0.025857 -0.024274 47 H 0.000000 -0.000001 -0.000002 -0.025857 0.557631 -0.025759 48 H -0.000001 -0.000005 -0.000002 -0.024274 -0.025759 0.547494 Mulliken charges: 1 1 S 0.301452 2 F -0.306340 3 F -0.303715 4 O -0.592446 5 N -0.275801 6 N -0.283296 7 N -0.499227 8 N -0.515176 9 N -0.497635 10 C 0.185220 11 C 0.265447 12 C -0.099964 13 C 0.267796 14 C -0.157972 15 C -0.353813 16 C 0.073512 17 C -0.387825 18 C 0.265216 19 C 0.262671 20 C 0.075560 21 C -0.153763 22 C -0.116512 23 C 0.053658 24 C -0.113179 25 C -0.141801 26 C -0.038184 27 C -0.185126 28 C 0.366206 29 C -0.185251 30 C -0.180620 31 C 0.320704 32 H 0.156460 33 H 0.171304 34 H 0.351433 35 H 0.151245 36 H 0.194517 37 H 0.146066 38 H 0.168918 39 H 0.170560 40 H 0.161187 41 H 0.181809 42 H 0.166138 43 H 0.166514 44 H 0.164116 45 H 0.170004 46 H 0.149691 47 H 0.137409 48 H 0.142832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.301452 2 F -0.306340 3 F -0.303715 4 O -0.241013 5 N -0.275801 6 N -0.283296 7 N -0.499227 8 N -0.515176 9 N -0.497635 10 C 0.341680 11 C 0.436752 12 C 0.234156 13 C 0.267796 14 C -0.006726 15 C 0.076119 16 C 0.073512 17 C -0.193307 18 C 0.265216 19 C 0.262671 20 C 0.075560 21 C -0.007696 22 C 0.052406 23 C 0.053658 24 C 0.057381 25 C 0.019385 26 C -0.038184 27 C -0.003317 28 C 0.366206 29 C -0.019113 30 C -0.014106 31 C 0.320704 Electronic spatial extent (au): = 99834.2611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.7318 Y= 0.3628 Z= -2.7232 Tot= 10.1122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.8503 YY= -195.4504 ZZ= -223.7709 XY= -80.0010 XZ= -74.8368 YZ= -7.7003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8402 YY= 10.2402 ZZ= -18.0804 XY= -80.0010 XZ= -74.8368 YZ= -7.7003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -277.8656 YYY= -5030.5204 ZZZ= -3762.6013 XYY= -841.2938 XXY= -1654.4976 XXZ= -1186.0339 XZZ= -858.8700 YZZ= -1544.9155 YYZ= -1198.7458 XYZ= -465.7919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4084.8973 YYYY= -91780.9189 ZZZZ= -56831.0534 XXXY= -2058.7813 XXXZ= -2648.1673 YYYX= -10007.1427 YYYZ= -26788.8149 ZZZX= -10965.1060 ZZZY= -23613.0344 XXYY= -15870.3459 XXZZ= -10588.2054 YYZZ= -21523.0160 XXYZ= -8323.8016 YYXZ= -4174.0031 ZZXY= -4659.3373 N-N= 3.126487635324D+03 E-N=-1.045347355154D+04 KE= 1.781565247197D+03 LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g09_D01/g09/l9999.exe at Fri Dec 22 09:16:07 2023. Job cpu time: 5 days 10 hours 34 minutes 52.3 seconds. File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 27 Scr= 1